Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2268. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part B Attempt 2 \ts_guess.chk 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 1.51712 -0.13464 -2.14353 H 1.67931 0.92649 -2.10951 H 2.38243 -0.76769 -2.13175 C 0.23433 -0.66311 -2.20055 H 0.13285 -1.73347 -2.23279 C -0.92606 0.09928 -2.21868 H -1.89477 -0.35818 -2.26331 H -0.88592 1.17209 -2.18842 C -1.22775 -0.19858 0. H -1.28908 -1.27081 0. H -2.14939 0.34937 0. C 0. 0.45003 0. H 0. 1.52568 0. C 1.22775 -0.19858 0. H 2.14939 0.34937 0. H 1.28908 -1.27081 0. Add virtual bond connecting atoms C9 and C6 Dist= 4.27D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.09D+00. Add virtual bond connecting atoms H15 and C1 Dist= 4.32D+00. Add virtual bond connecting atoms H15 and H2 Dist= 4.23D+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) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1639 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.2866 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.237 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R11 R(6,9) 2.2588 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 91.0324 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 94.5648 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 83.7723 calculate D2E/DX2 analytically ! ! A7 A(4,1,14) 84.5999 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 111.9931 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 117.8473 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 124.3054 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 117.8473 calculate D2E/DX2 analytically ! ! A12 A(4,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A13 A(4,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A14 A(4,6,9) 91.512 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A16 A(7,6,9) 82.1811 calculate D2E/DX2 analytically ! ! A17 A(8,6,9) 96.2598 calculate D2E/DX2 analytically ! ! A18 A(6,9,10) 98.0061 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 92.7177 calculate D2E/DX2 analytically ! ! A20 A(6,9,12) 79.6483 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A24 A(9,12,13) 117.8473 calculate D2E/DX2 analytically ! ! A25 A(9,12,14) 124.3054 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A27 A(1,14,12) 95.9946 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 91.2529 calculate D2E/DX2 analytically ! ! A29 A(12,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A30 A(12,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! A32 A(2,15,14) 87.2037 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -92.0592 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 87.9408 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) -96.2939 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) 83.7061 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,12) 70.6255 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -167.9004 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,12) -171.7227 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -50.2486 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -50.5416 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,16) 70.9325 calculate D2E/DX2 analytically ! ! D15 D(14,2,15,1) 48.9041 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -180.0 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -98.2416 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 81.7584 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -59.3865 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -177.6062 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 60.9371 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 62.1307 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -56.0891 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -177.5458 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 179.078 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 60.8583 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -60.5984 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 86.8412 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -93.1588 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -180.0 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 95.1107 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -180.0 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -84.8893 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D43 D(12,14,15,2) -70.7592 calculate D2E/DX2 analytically ! ! D44 D(16,14,15,2) 109.2408 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 1.517117 -0.134635 -2.143531 2 1 0 1.679308 0.926485 -2.109514 3 1 0 2.382433 -0.767689 -2.131748 4 6 0 0.234332 -0.663106 -2.200548 5 1 0 0.132845 -1.733466 -2.232789 6 6 0 -0.926058 0.099280 -2.218681 7 1 0 -1.894772 -0.358179 -2.263312 8 1 0 -0.885920 1.172086 -2.188418 9 6 0 -1.227749 -0.198582 0.000000 10 1 0 -1.289083 -1.270812 0.000000 11 1 0 -2.149389 0.349366 0.000000 12 6 0 0.000000 0.450033 0.000000 13 1 0 0.000000 1.525677 0.000000 14 6 0 1.227749 -0.198582 0.000000 15 1 0 2.149389 0.349366 0.000000 16 1 0 1.289083 -1.270812 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072226 1.834422 0.000000 4 C 1.388549 2.150126 2.151745 0.000000 5 H 2.116704 3.079300 2.450220 1.075644 0.000000 6 C 2.455497 2.735712 3.421302 1.388549 2.116704 7 H 3.421302 3.801062 4.298778 2.151745 2.450220 8 H 2.735712 2.578166 3.801062 2.150126 3.079300 9 C 3.483260 3.763882 4.231033 2.682512 3.031903 10 H 3.709498 4.253177 4.275221 2.744542 2.687243 11 H 4.274604 4.409312 5.131235 3.398476 3.812103 12 C 2.690391 2.738089 3.420991 2.477175 3.125806 13 H 3.106928 2.762093 3.934446 3.112570 3.952848 14 C 2.163919 2.433050 2.490287 2.458672 2.922333 15 H 2.286646 2.236983 2.417948 3.087872 3.659233 16 H 2.436723 3.070902 2.448039 2.514799 2.556615 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.258823 2.364947 2.604756 0.000000 10 H 2.632771 2.514426 3.304462 1.073983 0.000000 11 H 2.545904 2.384960 2.657517 1.072226 1.834422 12 C 2.429641 3.060384 2.468885 1.388549 2.150126 13 H 2.795485 3.501665 2.387270 2.116704 3.079300 14 C 3.106469 3.859817 3.336990 2.455497 2.735712 15 H 3.800456 4.688117 3.831337 3.421302 3.801062 16 H 3.421484 4.011535 3.935425 2.735712 2.578166 11 12 13 14 15 11 H 0.000000 12 C 2.151745 0.000000 13 H 2.450220 1.075644 0.000000 14 C 3.421302 1.388549 2.116704 0.000000 15 H 4.298778 2.151745 2.450220 1.072226 0.000000 16 H 3.801062 2.150126 3.079300 1.073983 1.834422 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 1.717271 0.160960 0.170797 2 1 0 1.724625 -0.046255 1.224575 3 1 0 2.512043 -0.250676 -0.419593 4 6 0 0.715150 0.932906 -0.401847 5 1 0 0.759331 1.107366 -1.462329 6 6 0 -0.340253 1.494451 0.304452 7 1 0 -1.090012 2.083833 -0.185606 8 1 0 -0.435687 1.353853 1.364907 9 6 0 -1.716708 -0.194050 -0.292722 10 1 0 -1.655025 -0.067866 -1.357482 11 1 0 -2.556336 0.244829 0.209351 12 6 0 -0.744385 -0.899278 0.403919 13 1 0 -0.858440 -0.993364 1.469352 14 6 0 0.365490 -1.491038 -0.184356 15 1 0 1.088915 -2.025775 0.399065 16 1 0 0.531193 -1.429647 -1.243702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7584598 3.9151800 2.5446914 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 232.6330080447 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= 9.22D-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=4724683. 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) = -231.552013337 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0013 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=4701029. 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= 5.04D-02 9.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-05 8.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-10 5.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.70D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 303 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 -- -11.18193 -11.17827 -11.16212 -11.15933 -11.15476 Alpha occ. eigenvalues -- -11.15165 -1.10388 -1.02496 -0.95265 -0.87261 Alpha occ. eigenvalues -- -0.76065 -0.75993 -0.65175 -0.63977 -0.61398 Alpha occ. eigenvalues -- -0.58306 -0.54273 -0.51832 -0.50403 -0.49575 Alpha occ. eigenvalues -- -0.49248 -0.29111 -0.26502 Alpha virt. eigenvalues -- 0.12613 0.20678 0.26547 0.27079 0.27587 Alpha virt. eigenvalues -- 0.29750 0.32645 0.33739 0.36593 0.37717 Alpha virt. eigenvalues -- 0.38226 0.38869 0.43244 0.52682 0.55267 Alpha virt. eigenvalues -- 0.57795 0.61288 0.88063 0.88324 0.91950 Alpha virt. eigenvalues -- 0.95157 0.96067 1.00768 1.04582 1.05410 Alpha virt. eigenvalues -- 1.06460 1.09106 1.11719 1.14633 1.19023 Alpha virt. eigenvalues -- 1.21804 1.29691 1.30280 1.32474 1.35162 Alpha virt. eigenvalues -- 1.35788 1.37675 1.41673 1.41938 1.42898 Alpha virt. eigenvalues -- 1.48404 1.56602 1.59387 1.64637 1.73656 Alpha virt. eigenvalues -- 1.81315 1.84733 2.11535 2.21821 2.26188 Alpha virt. eigenvalues -- 2.74541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349139 0.397171 0.391129 0.446969 -0.039977 -0.095802 2 H 0.397171 0.457642 -0.020370 -0.050136 0.001833 0.002066 3 H 0.391129 -0.020370 0.451296 -0.045912 -0.001301 0.002378 4 C 0.446969 -0.050136 -0.045912 5.387980 0.405403 0.492629 5 H -0.039977 0.001833 -0.001301 0.405403 0.452933 -0.037187 6 C -0.095802 0.002066 0.002378 0.492629 -0.037187 5.383599 7 H 0.002384 0.000007 -0.000044 -0.045666 -0.001385 0.394074 8 H 0.001590 0.001406 0.000012 -0.052316 0.001874 0.400388 9 C -0.008109 0.000201 0.000003 -0.051030 0.000395 0.031184 10 H 0.000181 0.000006 0.000000 -0.000723 0.000613 -0.006476 11 H 0.000003 0.000001 0.000000 0.000788 0.000007 -0.003878 12 C -0.049588 -0.001415 0.001053 -0.136797 0.001245 -0.096527 13 H 0.000695 0.000579 0.000000 0.001139 0.000007 -0.000260 14 C 0.051750 -0.014248 -0.006660 -0.093881 0.000748 -0.031790 15 H -0.011904 -0.001498 -0.001063 0.000045 0.000004 0.000386 16 H -0.015045 0.000922 -0.000338 -0.004842 0.000492 0.000879 7 8 9 10 11 12 1 C 0.002384 0.001590 -0.008109 0.000181 0.000003 -0.049588 2 H 0.000007 0.001406 0.000201 0.000006 0.000001 -0.001415 3 H -0.000044 0.000012 0.000003 0.000000 0.000000 0.001053 4 C -0.045666 -0.052316 -0.051030 -0.000723 0.000788 -0.136797 5 H -0.001385 0.001874 0.000395 0.000613 0.000007 0.001245 6 C 0.394074 0.400388 0.031184 -0.006476 -0.003878 -0.096527 7 H 0.455459 -0.020387 -0.006604 -0.000327 -0.001000 -0.000945 8 H -0.020387 0.467246 -0.009484 0.000407 0.000086 -0.004412 9 C -0.006604 -0.009484 5.307540 0.394562 0.389674 0.478026 10 H -0.000327 0.000407 0.394562 0.454399 -0.020705 -0.049929 11 H -0.001000 0.000086 0.389674 -0.020705 0.450629 -0.046256 12 C -0.000945 -0.004412 0.478026 -0.049929 -0.046256 5.397780 13 H 0.000041 0.000423 -0.039297 0.001828 -0.001262 0.405344 14 C 0.000260 0.000890 -0.093171 0.001700 0.002368 0.458237 15 H -0.000001 -0.000013 0.002402 0.000007 -0.000044 -0.046479 16 H -0.000009 0.000005 0.001748 0.001432 0.000014 -0.051887 13 14 15 16 1 C 0.000695 0.051750 -0.011904 -0.015045 2 H 0.000579 -0.014248 -0.001498 0.000922 3 H 0.000000 -0.006660 -0.001063 -0.000338 4 C 0.001139 -0.093881 0.000045 -0.004842 5 H 0.000007 0.000748 0.000004 0.000492 6 C -0.000260 -0.031790 0.000386 0.000879 7 H 0.000041 0.000260 -0.000001 -0.000009 8 H 0.000423 0.000890 -0.000013 0.000005 9 C -0.039297 -0.093171 0.002402 0.001748 10 H 0.001828 0.001700 0.000007 0.001432 11 H -0.001262 0.002368 -0.000044 0.000014 12 C 0.405344 0.458237 -0.046479 -0.051887 13 H 0.451422 -0.037904 -0.001355 0.001867 14 C -0.037904 5.417275 0.395309 0.401981 15 H -0.001355 0.395309 0.457736 -0.019864 16 H 0.001867 0.401981 -0.019864 0.466436 Mulliken charges: 1 1 C -0.420586 2 H 0.225831 3 H 0.229817 4 C -0.253649 5 H 0.214297 6 C -0.435661 7 H 0.224144 8 H 0.212284 9 C -0.398041 10 H 0.223025 11 H 0.229575 12 C -0.257451 13 H 0.216733 14 C -0.452861 15 H 0.226333 16 H 0.216210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035062 4 C -0.039352 6 C 0.000768 9 C 0.054559 12 C -0.040718 14 C -0.010319 APT charges: 1 1 C -0.828853 2 H 0.366251 3 H 0.521938 4 C -0.491099 5 H 0.445092 6 C -0.857956 7 H 0.484403 8 H 0.359900 9 C -0.829162 10 H 0.379877 11 H 0.527743 12 C -0.485771 13 H 0.443506 14 C -0.862445 15 H 0.469900 16 H 0.356676 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059336 4 C -0.046007 6 C -0.013653 9 C 0.078458 12 C -0.042265 14 C -0.035869 Electronic spatial extent (au): = 561.9467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1203 Y= 0.0345 Z= -0.0252 Tot= 0.1277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5574 YY= -45.0484 ZZ= -35.8243 XY= -5.4608 XZ= -0.2328 YZ= -0.9464 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9193 YY= -5.5717 ZZ= 3.6524 XY= -5.4608 XZ= -0.2328 YZ= -0.9464 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9136 YYY= 0.9382 ZZZ= -0.0804 XYY= -0.3168 XXY= -0.1159 XXZ= -0.4653 XZZ= 0.0266 YZZ= -0.1960 YYZ= -0.0480 XYZ= -0.2486 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.0751 YYYY= -341.0502 ZZZZ= -92.2714 XXXY= -23.7242 XXXZ= -4.9853 YYYX= -21.9269 YYYZ= -5.9815 ZZZX= -0.2883 ZZZY= -1.8851 XXYY= -117.8909 XXZZ= -74.5612 YYZZ= -67.3560 XXYZ= -1.2738 YYXZ= 0.7481 ZZXY= -2.6724 N-N= 2.326330080447D+02 E-N=-1.003488664302D+03 KE= 2.312401029945D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.134 -6.708 64.359 3.265 3.069 50.714 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 -0.026976638 -0.009315733 0.040333739 2 1 0.000503028 -0.001543832 -0.014138892 3 1 -0.000074548 0.000575217 -0.008327459 4 6 -0.013183111 0.006739881 -0.092279000 5 1 0.000206140 0.000262843 0.000844923 6 6 0.017012939 -0.030657156 0.013710509 7 1 0.001025954 0.000158105 -0.013191598 8 1 -0.001604327 -0.002212015 -0.008068321 9 6 0.033481331 0.024606644 -0.026625766 10 1 -0.000202495 0.001630572 0.005751970 11 1 0.000607888 0.000007126 0.007285316 12 6 -0.006160727 -0.004477640 0.090003890 13 1 -0.000364160 -0.000582368 -0.000145152 14 6 -0.004403200 0.012588033 -0.027582648 15 1 -0.000699766 -0.000292766 0.018387203 16 1 0.000831693 0.002513088 0.014041287 ------------------------------------------------------------------- Cartesian Forces: Max 0.092279000 RMS 0.022948894 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035183561 RMS 0.010631246 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 --- -0.06690 0.00356 0.00936 0.01175 0.01293 Eigenvalues --- 0.01615 0.01724 0.01987 0.02815 0.03232 Eigenvalues --- 0.03322 0.03734 0.04266 0.04607 0.05060 Eigenvalues --- 0.06116 0.06383 0.06535 0.06778 0.06943 Eigenvalues --- 0.07305 0.08425 0.11313 0.12757 0.14461 Eigenvalues --- 0.14839 0.15071 0.17823 0.32753 0.36374 Eigenvalues --- 0.37562 0.39018 0.39141 0.39707 0.39757 Eigenvalues --- 0.39865 0.40304 0.40403 0.40506 0.43899 Eigenvalues --- 0.47945 0.53506 Eigenvectors required to have negative eigenvalues: R11 R4 D38 D41 D16 1 0.53471 -0.42209 0.26833 0.20914 0.18289 R5 D19 R16 R8 R14 1 -0.17878 0.16583 0.15146 -0.14641 -0.14144 RFO step: Lambda0=8.045101165D-04 Lambda=-5.75042876D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.06516556 RMS(Int)= 0.00256167 Iteration 2 RMS(Cart)= 0.00230260 RMS(Int)= 0.00161209 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00161209 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00161209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 -0.00241 0.00000 -0.00495 -0.00443 2.02511 R2 2.02621 -0.00049 0.00000 0.00109 0.00109 2.02731 R3 2.62398 -0.00665 0.00000 -0.01003 -0.01029 2.61368 R4 4.08921 0.01609 0.00000 0.01631 0.01696 4.10617 R5 4.32113 0.01873 0.00000 0.11056 0.11043 4.43156 R6 4.22728 0.00812 0.00000 0.08642 0.08531 4.31259 R7 2.03267 -0.00031 0.00000 -0.00065 -0.00065 2.03202 R8 2.62398 -0.02826 0.00000 -0.02846 -0.02945 2.59453 R9 2.02621 -0.00045 0.00000 0.00066 0.00066 2.02688 R10 2.02953 -0.00250 0.00000 -0.00393 -0.00393 2.02561 R11 4.26856 0.03518 0.00000 -0.02020 -0.01992 4.24864 R12 2.02953 -0.00162 0.00000 -0.00368 -0.00368 2.02586 R13 2.02621 -0.00052 0.00000 0.00020 0.00020 2.02641 R14 2.62398 -0.02514 0.00000 -0.01967 -0.01950 2.60448 R15 2.03267 -0.00058 0.00000 -0.00091 -0.00091 2.03176 R16 2.62398 -0.01608 0.00000 -0.02253 -0.02158 2.60240 R17 2.02621 -0.01165 0.00000 -0.01114 -0.01077 2.01544 R18 2.02953 -0.00246 0.00000 -0.00390 -0.00390 2.02564 A1 2.05005 -0.00090 0.00000 -0.00684 -0.00779 2.04226 A2 2.11396 0.00518 0.00000 0.02583 0.02358 2.13754 A3 1.58881 -0.00718 0.00000 -0.02260 -0.02349 1.56533 A4 2.11917 -0.00428 0.00000 -0.01900 -0.02193 2.09725 A5 1.65047 -0.00127 0.00000 0.02055 0.02121 1.67168 A6 1.46210 0.00042 0.00000 0.01078 0.01134 1.47345 A7 1.47655 0.02167 0.00000 0.10368 0.10425 1.58080 A8 1.95465 0.01700 0.00000 0.09423 0.09403 2.04868 A9 2.05682 0.00167 0.00000 0.00308 0.00379 2.06062 A10 2.16954 -0.00377 0.00000 -0.01889 -0.02295 2.14659 A11 2.05682 0.00209 0.00000 0.01581 0.01644 2.07326 A12 2.11917 -0.00104 0.00000 0.00394 -0.00165 2.11753 A13 2.11396 0.00228 0.00000 0.00151 -0.00073 2.11323 A14 1.59719 -0.00115 0.00000 0.02839 0.03017 1.62736 A15 2.05005 -0.00124 0.00000 -0.00545 -0.00660 2.04345 A16 1.43433 0.02342 0.00000 0.13233 0.13119 1.56552 A17 1.68005 -0.01129 0.00000 -0.03622 -0.03641 1.64364 A18 1.71053 -0.01197 0.00000 -0.04372 -0.04360 1.66693 A19 1.61823 0.00210 0.00000 0.03128 0.02986 1.64809 A20 1.39012 0.02230 0.00000 0.12483 0.12723 1.51736 A21 2.05005 0.00039 0.00000 0.00059 -0.00023 2.04981 A22 2.11396 -0.00005 0.00000 -0.00168 -0.00341 2.11056 A23 2.11917 -0.00034 0.00000 0.00109 -0.00425 2.11492 A24 2.05682 0.00243 0.00000 0.01153 0.01095 2.06777 A25 2.16954 -0.00559 0.00000 -0.03233 -0.03599 2.13354 A26 2.05682 0.00317 0.00000 0.02080 0.02034 2.07717 A27 1.67542 0.00058 0.00000 0.01438 0.01613 1.69156 A28 1.59266 -0.00060 0.00000 0.00474 0.00395 1.59662 A29 2.11917 -0.00297 0.00000 -0.00138 -0.00222 2.11696 A30 2.11396 0.00349 0.00000 0.01026 0.00918 2.12314 A31 2.05005 -0.00052 0.00000 -0.00888 -0.01011 2.03994 A32 1.52199 -0.00124 0.00000 -0.05460 -0.05433 1.46766 D1 -3.14159 -0.00210 0.00000 -0.04512 -0.04651 3.09508 D2 0.00000 -0.01478 0.00000 -0.12591 -0.12675 -0.12675 D3 0.00000 0.01402 0.00000 0.07687 0.07598 0.07598 D4 3.14159 0.00134 0.00000 -0.00392 -0.00426 3.13733 D5 -1.60674 0.00203 0.00000 -0.01166 -0.01069 -1.61743 D6 1.53486 -0.01065 0.00000 -0.09245 -0.09093 1.44393 D7 -1.68064 0.00432 0.00000 0.01013 0.01054 -1.67010 D8 1.46095 -0.00836 0.00000 -0.07066 -0.06970 1.39125 D9 1.23265 -0.00192 0.00000 -0.02180 -0.02121 1.21144 D10 -2.93041 0.00157 0.00000 -0.00950 -0.00975 -2.94017 D11 -2.99713 -0.00363 0.00000 -0.02964 -0.03037 -3.02750 D12 -0.87700 -0.00013 0.00000 -0.01735 -0.01891 -0.89592 D13 -0.88212 -0.00706 0.00000 -0.04627 -0.04396 -0.92608 D14 1.23801 -0.00357 0.00000 -0.03397 -0.03250 1.20550 D15 0.85354 0.00090 0.00000 0.00881 0.00942 0.86295 D16 -3.14159 0.00494 0.00000 -0.01282 -0.01313 3.12846 D17 0.00000 0.01810 0.00000 0.13472 0.13467 0.13467 D18 -1.71464 0.03178 0.00000 0.15963 0.15899 -1.55565 D19 0.00000 -0.00774 0.00000 -0.09362 -0.09392 -0.09392 D20 3.14159 0.00541 0.00000 0.05392 0.05389 -3.08771 D21 1.42695 0.01910 0.00000 0.07884 0.07820 1.50516 D22 -1.03649 0.00020 0.00000 0.00389 0.00122 -1.03527 D23 -3.09981 0.00096 0.00000 0.00315 0.00230 -3.09751 D24 1.06355 0.00295 0.00000 0.01484 0.00936 1.07291 D25 1.08438 -0.00193 0.00000 -0.00329 -0.00150 1.08289 D26 -0.97894 -0.00117 0.00000 -0.00402 -0.00041 -0.97935 D27 -3.09876 0.00082 0.00000 0.00766 0.00665 -3.09211 D28 3.12550 -0.00083 0.00000 0.00180 0.00177 3.12727 D29 1.06218 -0.00007 0.00000 0.00107 0.00285 1.06503 D30 -1.05764 0.00192 0.00000 0.01275 0.00991 -1.04773 D31 1.51566 0.00312 0.00000 0.01302 0.01151 1.52717 D32 -1.62593 0.01898 0.00000 0.11931 0.11667 -1.50926 D33 -3.14159 0.00229 0.00000 0.03600 0.03647 -3.10513 D34 0.00000 0.01815 0.00000 0.14229 0.14163 0.14163 D35 0.00000 -0.01332 0.00000 -0.10164 -0.10167 -0.10167 D36 3.14159 0.00254 0.00000 0.00464 0.00349 -3.13810 D37 1.66000 -0.02016 0.00000 -0.14206 -0.14217 1.51782 D38 -3.14159 -0.01471 0.00000 -0.07177 -0.07066 3.07094 D39 0.00000 -0.02037 0.00000 -0.15813 -0.15851 -0.15851 D40 -1.48160 -0.00430 0.00000 -0.03578 -0.03646 -1.51806 D41 0.00000 0.00115 0.00000 0.03452 0.03505 0.03505 D42 3.14159 -0.00451 0.00000 -0.05185 -0.05281 3.08879 D43 -1.23498 -0.00518 0.00000 -0.04975 -0.05103 -1.28601 D44 1.90661 0.00028 0.00000 0.03358 0.03281 1.93943 Item Value Threshold Converged? Maximum Force 0.035184 0.000450 NO RMS Force 0.010631 0.000300 NO Maximum Displacement 0.231767 0.001800 NO RMS Displacement 0.064843 0.001200 NO Predicted change in Energy=-3.550197D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463403 -0.142888 -2.121900 2 1 0 1.626155 0.915538 -2.081166 3 1 0 2.334078 -0.769041 -2.149559 4 6 0 0.204941 -0.695237 -2.277305 5 1 0 0.127851 -1.765104 -2.352901 6 6 0 -0.947620 0.050227 -2.246917 7 1 0 -1.909556 -0.404480 -2.382355 8 1 0 -0.913362 1.121285 -2.221601 9 6 0 -1.175558 -0.158869 -0.020013 10 1 0 -1.227488 -1.229646 -0.021984 11 1 0 -2.101360 0.380784 0.019494 12 6 0 0.034589 0.491388 0.090584 13 1 0 0.037997 1.566065 0.122646 14 6 0 1.236361 -0.179095 0.038796 15 1 0 2.164747 0.345350 0.061939 16 1 0 1.284107 -1.249847 0.053703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071640 0.000000 3 H 1.072804 1.828563 0.000000 4 C 1.383101 2.157062 2.134243 0.000000 5 H 2.113918 3.082953 2.429183 1.075301 0.000000 6 C 2.421974 2.720396 3.383818 1.372967 2.112652 7 H 3.393099 3.786081 4.265622 2.136977 2.450141 8 H 2.693898 2.551705 3.758244 2.133884 3.071255 9 C 3.373767 3.640371 4.150281 2.699785 3.117890 10 H 3.582121 4.121325 4.174145 2.724686 2.748969 11 H 4.191341 4.311971 5.069517 3.428138 3.899035 12 C 2.709041 2.725708 3.448851 2.654053 3.327322 13 H 3.160742 2.793245 3.985928 3.301685 4.151276 14 C 2.172894 2.417519 2.518316 2.587383 3.076432 15 H 2.345083 2.282126 2.482190 3.224240 3.799265 16 H 2.447602 3.059993 2.487565 2.627887 2.719221 6 7 8 9 10 6 C 0.000000 7 H 1.072577 0.000000 8 H 1.071905 1.829263 0.000000 9 C 2.248283 2.485908 2.560182 0.000000 10 H 2.582000 2.591808 3.234790 1.072038 0.000000 11 H 2.564566 2.534227 2.642383 1.072331 1.832719 12 C 2.573570 3.270735 2.577126 1.378231 2.137164 13 H 2.980609 3.735109 2.568736 2.113874 3.072194 14 C 3.169675 3.976124 3.379599 2.412721 2.679161 15 H 3.886482 4.810069 3.910420 3.379141 3.740978 16 H 3.458851 4.104694 3.953246 2.691770 2.512817 11 12 13 14 15 11 H 0.000000 12 C 2.139991 0.000000 13 H 2.447934 1.075161 0.000000 14 C 3.384407 1.377129 2.118652 0.000000 15 H 4.266465 2.135351 2.452936 1.066527 0.000000 16 H 3.757860 2.143492 3.080082 1.071920 1.822155 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 1.649128 -0.246455 0.206526 2 1 0 1.564904 -0.486313 1.247576 3 1 0 2.369090 -0.800195 -0.364380 4 6 0 0.977512 0.817982 -0.366953 5 1 0 1.147300 1.020941 -1.409187 6 6 0 0.042078 1.562711 0.307865 7 1 0 -0.454380 2.390664 -0.159517 8 1 0 -0.121983 1.425069 1.358160 9 6 0 -1.653882 0.217850 -0.300285 10 1 0 -1.518542 0.352206 -1.355225 11 1 0 -2.406551 0.810974 0.180949 12 6 0 -0.999526 -0.789692 0.375139 13 1 0 -1.190223 -0.910015 1.426390 14 6 0 -0.026901 -1.561953 -0.219924 15 1 0 0.514591 -2.294850 0.334265 16 1 0 0.165342 -1.511141 -1.273240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5805624 3.9391974 2.4910652 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 231.5167100859 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part B Attempt 2\ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992387 -0.014080 0.012456 0.121719 Ang= -14.15 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=4724615. 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) = -231.587625755 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014285757 -0.012201581 0.034127877 2 1 -0.000930629 -0.000123067 -0.013158123 3 1 0.001219531 0.001814540 -0.005588082 4 6 0.000511503 0.007054521 -0.055677443 5 1 -0.000204758 0.000206486 0.000037418 6 6 -0.000697267 -0.018259715 0.020299384 7 1 0.000638030 0.001048831 -0.007898410 8 1 -0.000835146 -0.000613791 -0.006673389 9 6 0.015120462 0.018438470 -0.024795153 10 1 -0.001122240 0.000536958 0.005465125 11 1 -0.000455670 -0.001142777 0.004923786 12 6 -0.006079685 -0.006258016 0.052721805 13 1 0.000369061 -0.000338862 0.000190701 14 6 0.003059645 0.007661538 -0.031263759 15 1 0.004034792 0.001223992 0.015960084 16 1 -0.000341873 0.000952472 0.011328177 ------------------------------------------------------------------- Cartesian Forces: Max 0.055677443 RMS 0.015327789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016726265 RMS 0.005341313 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 --- -0.06588 0.00924 0.01038 0.01203 0.01290 Eigenvalues --- 0.01608 0.01762 0.01986 0.02810 0.03221 Eigenvalues --- 0.03313 0.03728 0.04255 0.04592 0.05043 Eigenvalues --- 0.06106 0.06368 0.06501 0.06757 0.06915 Eigenvalues --- 0.07254 0.08393 0.11254 0.11969 0.14273 Eigenvalues --- 0.14678 0.14925 0.17680 0.32702 0.36339 Eigenvalues --- 0.37539 0.39018 0.39136 0.39706 0.39755 Eigenvalues --- 0.39863 0.40304 0.40403 0.40506 0.43844 Eigenvalues --- 0.47956 0.53569 Eigenvectors required to have negative eigenvalues: R11 R4 D38 D41 D16 1 0.52395 -0.43854 0.26839 0.21621 0.17902 R5 D19 R16 R14 R8 1 -0.17553 0.15622 0.14786 -0.14594 -0.14416 RFO step: Lambda0=3.669747715D-04 Lambda=-3.00955150D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.04756545 RMS(Int)= 0.00223754 Iteration 2 RMS(Cart)= 0.00187267 RMS(Int)= 0.00154369 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00154369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00154369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02511 -0.00093 0.00000 -0.00247 -0.00260 2.02251 R2 2.02731 0.00007 0.00000 0.00135 0.00135 2.02866 R3 2.61368 -0.00062 0.00000 -0.00397 -0.00433 2.60935 R4 4.10617 0.00402 0.00000 -0.04992 -0.04909 4.05708 R5 4.43156 0.01018 0.00000 0.09414 0.09324 4.52481 R6 4.31259 0.00641 0.00000 0.12087 0.12090 4.43349 R7 2.03202 -0.00019 0.00000 -0.00085 -0.00085 2.03117 R8 2.59453 -0.00653 0.00000 0.00667 0.00656 2.60109 R9 2.02688 -0.00002 0.00000 0.00086 0.00086 2.02774 R10 2.02561 -0.00080 0.00000 -0.00131 -0.00131 2.02430 R11 4.24864 0.01355 0.00000 -0.11137 -0.11154 4.13710 R12 2.02586 -0.00049 0.00000 -0.00133 -0.00133 2.02452 R13 2.02641 0.00000 0.00000 0.00082 0.00082 2.02724 R14 2.60448 -0.00799 0.00000 0.00427 0.00464 2.60912 R15 2.03176 -0.00033 0.00000 -0.00059 -0.00059 2.03116 R16 2.60240 -0.00160 0.00000 -0.00113 -0.00100 2.60139 R17 2.01544 -0.00301 0.00000 0.00044 0.00117 2.01662 R18 2.02564 -0.00081 0.00000 -0.00118 -0.00118 2.02445 A1 2.04226 -0.00091 0.00000 -0.00730 -0.00886 2.03340 A2 2.13754 0.00130 0.00000 0.00025 -0.00360 2.13394 A3 1.56533 -0.00272 0.00000 0.00195 0.00191 1.56724 A4 2.09725 -0.00156 0.00000 -0.00702 -0.00971 2.08753 A5 1.67168 0.00064 0.00000 0.02867 0.02799 1.69968 A6 1.47345 0.00055 0.00000 0.01311 0.01301 1.48646 A7 1.58080 0.01165 0.00000 0.08601 0.08691 1.66771 A8 2.04868 0.00999 0.00000 0.07996 0.07964 2.12832 A9 2.06062 0.00056 0.00000 0.00715 0.00762 2.06824 A10 2.14659 -0.00184 0.00000 -0.02196 -0.02597 2.12062 A11 2.07326 0.00076 0.00000 0.00920 0.00976 2.08303 A12 2.11753 -0.00023 0.00000 -0.00318 -0.00887 2.10866 A13 2.11323 -0.00009 0.00000 -0.00969 -0.01210 2.10113 A14 1.62736 0.00092 0.00000 0.04385 0.04508 1.67244 A15 2.04345 -0.00083 0.00000 -0.00638 -0.00874 2.03471 A16 1.56552 0.01201 0.00000 0.10262 0.10207 1.66759 A17 1.64364 -0.00482 0.00000 -0.01234 -0.01249 1.63114 A18 1.66693 -0.00522 0.00000 -0.02115 -0.02089 1.64603 A19 1.64809 0.00194 0.00000 0.03824 0.03752 1.68561 A20 1.51736 0.01197 0.00000 0.10598 0.10724 1.62459 A21 2.04981 -0.00041 0.00000 -0.00534 -0.00662 2.04319 A22 2.11056 -0.00083 0.00000 -0.00793 -0.01058 2.09998 A23 2.11492 0.00003 0.00000 -0.00361 -0.00885 2.10607 A24 2.06777 0.00071 0.00000 0.00529 0.00528 2.07306 A25 2.13354 -0.00198 0.00000 -0.02140 -0.02504 2.10851 A26 2.07717 0.00045 0.00000 0.00786 0.00783 2.08499 A27 1.69156 0.00138 0.00000 0.02513 0.02612 1.71768 A28 1.59662 0.00027 0.00000 0.01606 0.01589 1.61251 A29 2.11696 -0.00085 0.00000 -0.00002 -0.00265 2.11431 A30 2.12314 0.00082 0.00000 -0.00439 -0.00691 2.11624 A31 2.03994 -0.00047 0.00000 -0.00540 -0.00804 2.03190 A32 1.46766 -0.00342 0.00000 -0.07981 -0.07852 1.38913 D1 3.09508 -0.00336 0.00000 -0.06926 -0.06907 3.02601 D2 -0.12675 -0.01099 0.00000 -0.15150 -0.15093 -0.27767 D3 0.07598 0.00829 0.00000 0.07093 0.07081 0.14679 D4 3.13733 0.00067 0.00000 -0.01131 -0.01104 3.12629 D5 -1.61743 0.00084 0.00000 -0.01220 -0.01177 -1.62920 D6 1.44393 -0.00679 0.00000 -0.09444 -0.09363 1.35030 D7 -1.67010 0.00175 0.00000 0.00355 0.00361 -1.66650 D8 1.39125 -0.00588 0.00000 -0.07869 -0.07825 1.31301 D9 1.21144 -0.00117 0.00000 -0.02685 -0.02513 1.18631 D10 -2.94017 -0.00015 0.00000 -0.02605 -0.02604 -2.96621 D11 -3.02750 -0.00236 0.00000 -0.03267 -0.03232 -3.05982 D12 -0.89592 -0.00133 0.00000 -0.03187 -0.03323 -0.92915 D13 -0.92608 -0.00244 0.00000 -0.02710 -0.02413 -0.95020 D14 1.20550 -0.00142 0.00000 -0.02631 -0.02504 1.18046 D15 0.86295 0.00031 0.00000 0.00183 0.00165 0.86460 D16 3.12846 0.00209 0.00000 -0.01208 -0.01189 3.11657 D17 0.13467 0.01162 0.00000 0.14598 0.14561 0.28028 D18 -1.55565 0.01673 0.00000 0.13482 0.13468 -1.42097 D19 -0.09392 -0.00560 0.00000 -0.09499 -0.09454 -0.18845 D20 -3.08771 0.00393 0.00000 0.06307 0.06296 -3.02474 D21 1.50516 0.00904 0.00000 0.05191 0.05203 1.55719 D22 -1.03527 -0.00093 0.00000 -0.00294 -0.00537 -1.04064 D23 -3.09751 -0.00008 0.00000 -0.00034 -0.00099 -3.09850 D24 1.07291 -0.00078 0.00000 -0.00228 -0.00635 1.06656 D25 1.08289 -0.00038 0.00000 0.00159 0.00267 1.08555 D26 -0.97935 0.00047 0.00000 0.00419 0.00705 -0.97230 D27 -3.09211 -0.00023 0.00000 0.00225 0.00168 -3.09043 D28 3.12727 -0.00041 0.00000 0.00294 0.00284 3.13011 D29 1.06503 0.00044 0.00000 0.00553 0.00723 1.07226 D30 -1.04773 -0.00026 0.00000 0.00359 0.00186 -1.04587 D31 1.52717 0.00140 0.00000 0.01501 0.01476 1.54193 D32 -1.50926 0.01053 0.00000 0.10648 0.10557 -1.40368 D33 -3.10513 0.00247 0.00000 0.05364 0.05365 -3.05148 D34 0.14163 0.01160 0.00000 0.14512 0.14446 0.28609 D35 -0.10167 -0.00808 0.00000 -0.09366 -0.09327 -0.19494 D36 -3.13810 0.00105 0.00000 -0.00219 -0.00246 -3.14056 D37 1.51782 -0.01208 0.00000 -0.13096 -0.13070 1.38713 D38 3.07094 -0.00645 0.00000 -0.02832 -0.02733 3.04361 D39 -0.15851 -0.01343 0.00000 -0.16514 -0.16470 -0.32322 D40 -1.51806 -0.00292 0.00000 -0.03885 -0.03910 -1.55717 D41 0.03505 0.00271 0.00000 0.06379 0.06426 0.09932 D42 3.08879 -0.00427 0.00000 -0.07303 -0.07311 3.01568 D43 -1.28601 -0.00457 0.00000 -0.07208 -0.07249 -1.35850 D44 1.93943 0.00203 0.00000 0.05846 0.05850 1.99793 Item Value Threshold Converged? Maximum Force 0.016726 0.000450 NO RMS Force 0.005341 0.000300 NO Maximum Displacement 0.183886 0.001800 NO RMS Displacement 0.047262 0.001200 NO Predicted change in Energy=-1.861561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426373 -0.156970 -2.094078 2 1 0 1.574468 0.902832 -2.075182 3 1 0 2.309884 -0.763048 -2.161346 4 6 0 0.190144 -0.724405 -2.331555 5 1 0 0.128760 -1.791556 -2.444367 6 6 0 -0.969053 0.011936 -2.238583 7 1 0 -1.922135 -0.434484 -2.447722 8 1 0 -0.931990 1.082494 -2.233451 9 6 0 -1.144847 -0.124535 -0.060665 10 1 0 -1.195375 -1.194630 -0.050850 11 1 0 -2.072074 0.408698 0.021440 12 6 0 0.058466 0.518401 0.151376 13 1 0 0.066986 1.591023 0.219954 14 6 0 1.250038 -0.162764 0.045577 15 1 0 2.185097 0.346004 0.120560 16 1 0 1.284543 -1.232565 0.090352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070266 0.000000 3 H 1.073521 1.823024 0.000000 4 C 1.380811 2.151739 2.126913 0.000000 5 H 2.116217 3.079951 2.428010 1.074851 0.000000 6 C 2.405717 2.699980 3.370162 1.376438 2.121350 7 H 3.378547 3.762105 4.254403 2.135245 2.459233 8 H 2.667877 2.517868 3.731081 2.129247 3.070804 9 C 3.278260 3.536727 4.093376 2.701664 3.175384 10 H 3.482109 4.021106 4.114280 2.709685 2.799746 11 H 4.127290 4.235240 5.033796 3.455162 3.970515 12 C 2.714656 2.720957 3.472704 2.779722 3.475446 13 H 3.202836 2.830858 4.030240 3.447692 4.306305 14 C 2.146917 2.395489 2.520739 2.662625 3.179630 15 H 2.394424 2.346104 2.540210 3.337437 3.921293 16 H 2.439006 3.055079 2.518315 2.705840 2.841321 6 7 8 9 10 6 C 0.000000 7 H 1.073031 0.000000 8 H 1.071211 1.824149 0.000000 9 C 2.189258 2.529483 2.494639 0.000000 10 H 2.508624 2.617441 3.165187 1.071332 0.000000 11 H 2.545933 2.613465 2.615019 1.072767 1.828794 12 C 2.650321 3.403833 2.643219 1.380685 2.132484 13 H 3.100209 3.895610 2.697361 2.119063 3.070302 14 C 3.189399 4.043890 3.392032 2.397545 2.655954 15 H 3.952950 4.906586 3.974923 3.367904 3.718942 16 H 3.471514 4.166717 3.958860 2.674411 2.484225 11 12 13 14 15 11 H 0.000000 12 C 2.137316 0.000000 13 H 2.452118 1.074846 0.000000 14 C 3.370991 1.376598 2.122684 0.000000 15 H 4.258786 2.133830 2.458931 1.067148 0.000000 16 H 3.737027 2.138427 3.077644 1.071293 1.817633 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 1.402772 -0.808155 0.230645 2 1 0 1.212864 -0.988741 1.268332 3 1 0 1.928569 -1.578251 -0.301274 4 6 0 1.271304 0.444266 -0.335744 5 1 0 1.580142 0.580679 -1.356192 6 6 0 0.589909 1.454893 0.303721 7 1 0 0.513936 2.430676 -0.136134 8 1 0 0.368052 1.381791 1.349153 9 6 0 -1.407432 0.793842 -0.301664 10 1 0 -1.204223 0.873689 -1.350512 11 1 0 -1.947390 1.601208 0.153784 12 6 0 -1.281834 -0.421088 0.342125 13 1 0 -1.572045 -0.492009 1.374618 14 6 0 -0.588564 -1.458661 -0.239117 15 1 0 -0.412128 -2.368917 0.289189 16 1 0 -0.384708 -1.470708 -1.290766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5719522 3.9191274 2.4644731 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 231.0575812442 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\sds111\AAA- Physical Computational\Part 2\Part B Attempt 2\ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982870 -0.006132 0.013824 0.183681 Ang= -21.24 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=4724631. 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) = -231.605859826 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 -0.006643949 -0.011532393 0.023212233 2 1 -0.000858099 0.000567791 -0.010694516 3 1 0.001560918 0.002101365 -0.003189435 4 6 0.002713458 0.009731535 -0.031079382 5 1 -0.000585183 0.000170805 -0.000124471 6 6 -0.002984901 -0.012395340 0.018020942 7 1 -0.000075894 0.001103823 -0.003669754 8 1 -0.000855562 0.000001370 -0.005582846 9 6 0.007509557 0.013548972 -0.019480299 10 1 -0.001769029 0.000078472 0.005062234 11 1 -0.000999981 -0.001574715 0.003064619 12 6 -0.004562172 -0.008450703 0.028234418 13 1 0.000519590 -0.000200677 0.000237431 14 6 0.003500674 0.005486510 -0.023941836 15 1 0.003876319 0.000933532 0.012016875 16 1 -0.000345745 0.000429655 0.007913786 ------------------------------------------------------------------- Cartesian Forces: Max 0.031079382 RMS 0.010041939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008095704 RMS 0.002804774 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 --- -0.06526 0.00900 0.01160 0.01285 0.01526 Eigenvalues --- 0.01626 0.01725 0.02009 0.02796 0.03188 Eigenvalues --- 0.03286 0.03719 0.04236 0.04588 0.04994 Eigenvalues --- 0.06070 0.06326 0.06456 0.06707 0.06841 Eigenvalues --- 0.07150 0.08269 0.11165 0.11636 0.14243 Eigenvalues --- 0.14550 0.14704 0.17307 0.32568 0.36228 Eigenvalues --- 0.37512 0.39018 0.39118 0.39704 0.39754 Eigenvalues --- 0.39861 0.40303 0.40401 0.40507 0.43736 Eigenvalues --- 0.47949 0.53594 Eigenvectors required to have negative eigenvalues: R11 R4 D38 D41 R5 1 -0.51908 0.44968 -0.26772 -0.21838 0.17567 D16 D19 R14 R3 R16 1 -0.17486 -0.14890 0.14887 -0.14638 -0.14570 RFO step: Lambda0=1.055148783D-04 Lambda=-1.56636291D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.03277085 RMS(Int)= 0.00171333 Iteration 2 RMS(Cart)= 0.00139084 RMS(Int)= 0.00132257 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00132257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02251 -0.00022 0.00000 -0.00043 -0.00092 2.02159 R2 2.02866 0.00030 0.00000 0.00119 0.00119 2.02985 R3 2.60935 0.00088 0.00000 -0.00216 -0.00238 2.60698 R4 4.05708 -0.00002 0.00000 -0.05821 -0.05800 3.99908 R5 4.52481 0.00502 0.00000 0.09235 0.09141 4.61621 R6 4.43349 0.00535 0.00000 0.16297 0.16370 4.59720 R7 2.03117 -0.00012 0.00000 0.00002 0.00002 2.03120 R8 2.60109 -0.00088 0.00000 0.01336 0.01360 2.61469 R9 2.02774 0.00032 0.00000 0.00137 0.00137 2.02911 R10 2.02430 -0.00005 0.00000 0.00137 0.00137 2.02567 R11 4.13710 0.00324 0.00000 -0.13223 -0.13227 4.00483 R12 2.02452 0.00005 0.00000 0.00128 0.00128 2.02580 R13 2.02724 0.00032 0.00000 0.00149 0.00149 2.02873 R14 2.60912 -0.00267 0.00000 0.00553 0.00576 2.61488 R15 2.03116 -0.00018 0.00000 0.00057 0.00057 2.03173 R16 2.60139 0.00137 0.00000 0.00295 0.00273 2.60412 R17 2.01662 -0.00006 0.00000 0.00478 0.00535 2.02196 R18 2.02445 -0.00011 0.00000 0.00076 0.00076 2.02521 A1 2.03340 -0.00103 0.00000 -0.01336 -0.01553 2.01786 A2 2.13394 -0.00096 0.00000 -0.02246 -0.02602 2.10792 A3 1.56724 -0.00010 0.00000 0.02929 0.02994 1.59718 A4 2.08753 0.00041 0.00000 0.00540 0.00307 2.09060 A5 1.69968 0.00080 0.00000 0.02408 0.02311 1.72279 A6 1.48646 0.00036 0.00000 0.01431 0.01429 1.50075 A7 1.66771 0.00527 0.00000 0.06373 0.06409 1.73180 A8 2.12832 0.00470 0.00000 0.05511 0.05434 2.18266 A9 2.06824 0.00003 0.00000 0.00321 0.00312 2.07136 A10 2.12062 -0.00004 0.00000 -0.01072 -0.01396 2.10665 A11 2.08303 -0.00062 0.00000 -0.00429 -0.00414 2.07889 A12 2.10866 0.00038 0.00000 -0.00589 -0.00963 2.09902 A13 2.10113 -0.00110 0.00000 -0.01739 -0.02003 2.08110 A14 1.67244 0.00125 0.00000 0.04621 0.04641 1.71886 A15 2.03471 -0.00086 0.00000 -0.01421 -0.01692 2.01779 A16 1.66759 0.00510 0.00000 0.06149 0.06144 1.72903 A17 1.63114 -0.00104 0.00000 0.01826 0.01852 1.64967 A18 1.64603 -0.00115 0.00000 0.01322 0.01370 1.65974 A19 1.68561 0.00145 0.00000 0.03671 0.03659 1.72220 A20 1.62459 0.00565 0.00000 0.07916 0.07907 1.70366 A21 2.04319 -0.00096 0.00000 -0.01677 -0.01889 2.02430 A22 2.09998 -0.00129 0.00000 -0.01583 -0.01925 2.08073 A23 2.10607 0.00057 0.00000 -0.00363 -0.00774 2.09833 A24 2.07306 -0.00022 0.00000 -0.00345 -0.00312 2.06994 A25 2.10851 0.00032 0.00000 -0.00083 -0.00384 2.10466 A26 2.08499 -0.00092 0.00000 -0.00831 -0.00807 2.07692 A27 1.71768 0.00100 0.00000 0.02049 0.02054 1.73822 A28 1.61251 0.00092 0.00000 0.02632 0.02649 1.63900 A29 2.11431 -0.00015 0.00000 -0.00866 -0.01158 2.10272 A30 2.11624 -0.00055 0.00000 -0.01207 -0.01466 2.10158 A31 2.03190 -0.00032 0.00000 -0.00635 -0.00981 2.02208 A32 1.38913 -0.00262 0.00000 -0.07565 -0.07484 1.31429 D1 3.02601 -0.00258 0.00000 -0.07023 -0.06886 2.95715 D2 -0.27767 -0.00708 0.00000 -0.15455 -0.15320 -0.43087 D3 0.14679 0.00472 0.00000 0.06993 0.07001 0.21680 D4 3.12629 0.00022 0.00000 -0.01438 -0.01434 3.11196 D5 -1.62920 0.00053 0.00000 0.00229 0.00214 -1.62706 D6 1.35030 -0.00397 0.00000 -0.08203 -0.08220 1.26810 D7 -1.66650 0.00043 0.00000 0.00505 0.00459 -1.66191 D8 1.31301 -0.00407 0.00000 -0.07926 -0.07976 1.23325 D9 1.18631 -0.00019 0.00000 -0.01558 -0.01366 1.17265 D10 -2.96621 -0.00042 0.00000 -0.01972 -0.01948 -2.98569 D11 -3.05982 -0.00119 0.00000 -0.02341 -0.02258 -3.08240 D12 -0.92915 -0.00143 0.00000 -0.02754 -0.02841 -0.95756 D13 -0.95020 0.00049 0.00000 0.00005 0.00188 -0.94832 D14 1.18046 0.00025 0.00000 -0.00409 -0.00394 1.17652 D15 0.86460 -0.00035 0.00000 -0.01804 -0.01856 0.84604 D16 3.11657 0.00121 0.00000 0.00607 0.00655 3.12312 D17 0.28028 0.00743 0.00000 0.15264 0.15187 0.43215 D18 -1.42097 0.00810 0.00000 0.10640 0.10665 -1.31432 D19 -0.18845 -0.00327 0.00000 -0.07827 -0.07750 -0.26595 D20 -3.02474 0.00295 0.00000 0.06830 0.06782 -2.95692 D21 1.55719 0.00362 0.00000 0.02206 0.02260 1.57979 D22 -1.04064 -0.00151 0.00000 -0.02109 -0.02249 -1.06313 D23 -3.09850 -0.00055 0.00000 -0.01166 -0.01179 -3.11029 D24 1.06656 -0.00227 0.00000 -0.02616 -0.02796 1.03859 D25 1.08555 0.00002 0.00000 -0.00781 -0.00766 1.07790 D26 -0.97230 0.00098 0.00000 0.00162 0.00304 -0.96927 D27 -3.09043 -0.00074 0.00000 -0.01288 -0.01314 -3.10357 D28 3.13011 -0.00040 0.00000 -0.01239 -0.01275 3.11736 D29 1.07226 0.00056 0.00000 -0.00296 -0.00206 1.07020 D30 -1.04587 -0.00115 0.00000 -0.01746 -0.01823 -1.06410 D31 1.54193 0.00063 0.00000 0.00902 0.00947 1.55141 D32 -1.40368 0.00549 0.00000 0.08334 0.08380 -1.31989 D33 -3.05148 0.00249 0.00000 0.06960 0.06887 -2.98261 D34 0.28609 0.00736 0.00000 0.14391 0.14319 0.42928 D35 -0.19494 -0.00460 0.00000 -0.08179 -0.08123 -0.27617 D36 -3.14056 0.00026 0.00000 -0.00747 -0.00691 3.13572 D37 1.38713 -0.00625 0.00000 -0.10168 -0.10163 1.28549 D38 3.04361 -0.00233 0.00000 0.00259 0.00267 3.04628 D39 -0.32322 -0.00785 0.00000 -0.14323 -0.14241 -0.46563 D40 -1.55717 -0.00143 0.00000 -0.02741 -0.02757 -1.58473 D41 0.09932 0.00249 0.00000 0.07686 0.07674 0.17605 D42 3.01568 -0.00303 0.00000 -0.06896 -0.06834 2.94733 D43 -1.35850 -0.00304 0.00000 -0.07405 -0.07323 -1.43173 D44 1.99793 0.00226 0.00000 0.06574 0.06612 2.06405 Item Value Threshold Converged? Maximum Force 0.008096 0.000450 NO RMS Force 0.002805 0.000300 NO Maximum Displacement 0.116868 0.001800 NO RMS Displacement 0.032529 0.001200 NO Predicted change in Energy=-9.620878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406445 -0.168075 -2.070913 2 1 0 1.538882 0.893175 -2.096233 3 1 0 2.303500 -0.750504 -2.170244 4 6 0 0.184952 -0.734362 -2.371648 5 1 0 0.128921 -1.799473 -2.504794 6 6 0 -0.985478 -0.012783 -2.217163 7 1 0 -1.930996 -0.454730 -2.469419 8 1 0 -0.949452 1.057857 -2.255643 9 6 0 -1.129492 -0.099186 -0.104562 10 1 0 -1.192019 -1.168314 -0.057030 11 1 0 -2.054582 0.431914 0.016525 12 6 0 0.072872 0.520690 0.186639 13 1 0 0.090056 1.591478 0.281798 14 6 0 1.264267 -0.156228 0.040497 15 1 0 2.196589 0.349375 0.181900 16 1 0 1.294821 -1.224403 0.121751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069781 0.000000 3 H 1.074150 1.814332 0.000000 4 C 1.379553 2.134913 2.128161 0.000000 5 H 2.117022 3.066801 2.437428 1.074863 0.000000 6 C 2.401417 2.684731 3.371025 1.383636 2.125295 7 H 3.373350 3.741145 4.255343 2.136584 2.460252 8 H 2.662196 2.498867 3.722790 2.124236 3.064197 9 C 3.209713 3.474443 4.059149 2.696459 3.199327 10 H 3.436308 3.983202 4.105957 2.727970 2.852156 11 H 4.086085 4.193982 5.017265 3.475497 4.012957 12 C 2.710969 2.738510 3.485188 2.851762 3.553887 13 H 3.219341 2.870846 4.049287 3.529775 4.389209 14 C 2.116224 2.396304 2.514069 2.705107 3.235394 15 H 2.442794 2.432732 2.598797 3.426627 4.013866 16 H 2.436404 3.076224 2.548579 2.772902 2.930660 6 7 8 9 10 6 C 0.000000 7 H 1.073757 0.000000 8 H 1.071937 1.815778 0.000000 9 C 2.119266 2.522176 2.449145 0.000000 10 H 2.458472 2.622005 3.138244 1.072009 0.000000 11 H 2.515969 2.642221 2.603048 1.073555 1.819383 12 C 2.680105 3.467214 2.701562 1.383735 2.124160 13 H 3.158359 3.980052 2.793552 2.120122 3.061857 14 C 3.190448 4.074124 3.412743 2.398829 2.658415 15 H 4.001526 4.971220 4.042417 3.368394 3.720635 16 H 3.484007 4.208617 3.987164 2.682280 2.493888 11 12 13 14 15 11 H 0.000000 12 C 2.136090 0.000000 13 H 2.452433 1.075146 0.000000 14 C 3.370644 1.378041 2.119310 0.000000 15 H 4.255186 2.130621 2.447505 1.069978 0.000000 16 H 3.738042 2.131366 3.066963 1.071697 1.814822 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 1.119919 -1.124292 0.239337 2 1 0 0.910741 -1.225355 1.283590 3 1 0 1.467167 -2.013624 -0.252908 4 6 0 1.387878 0.112281 -0.310438 5 1 0 1.760353 0.159282 -1.317604 6 6 0 0.919883 1.268267 0.288833 7 1 0 1.146907 2.228033 -0.135743 8 1 0 0.708903 1.264713 1.339797 9 6 0 -1.113326 1.119484 -0.290143 10 1 0 -0.914795 1.148079 -1.343220 11 1 0 -1.472987 2.032312 0.145642 12 6 0 -1.387179 -0.095497 0.312808 13 1 0 -1.729338 -0.098685 1.332050 14 6 0 -0.935092 -1.272266 -0.243817 15 1 0 -1.072019 -2.202190 0.267401 16 1 0 -0.757433 -1.340437 -1.298485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5933753 3.9177029 2.4512773 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9863774630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part B Attempt 2\ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991658 0.000184 0.008128 0.128642 Ang= 14.81 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=4724589. 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) = -231.615262332 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 -0.002108956 -0.006906134 0.010764160 2 1 0.000138979 0.001363236 -0.006051180 3 1 0.000896622 0.001086915 -0.001455193 4 6 0.002077280 0.005818022 -0.013414234 5 1 -0.000488676 -0.000064413 -0.000053243 6 6 -0.001546142 -0.005933948 0.013291108 7 1 -0.000400102 0.000407237 -0.001130320 8 1 -0.001266616 0.000300849 -0.003382785 9 6 0.002113311 0.005575781 -0.013770753 10 1 -0.002087659 -0.000200057 0.003076974 11 1 -0.000806581 -0.000855046 0.001397020 12 6 -0.000583671 -0.003950694 0.012761498 13 1 0.000261505 0.000028932 0.000160437 14 6 0.001196535 0.003141123 -0.012847080 15 1 0.002463945 0.000175063 0.006950624 16 1 0.000140226 0.000013135 0.003702968 ------------------------------------------------------------------- Cartesian Forces: Max 0.013770753 RMS 0.005251458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003687037 RMS 0.001331129 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 --- -0.06508 0.00907 0.01173 0.01279 0.01516 Eigenvalues --- 0.01634 0.01791 0.01973 0.02771 0.03149 Eigenvalues --- 0.03252 0.03670 0.04215 0.04544 0.04924 Eigenvalues --- 0.06013 0.06262 0.06383 0.06646 0.06752 Eigenvalues --- 0.07020 0.08071 0.11093 0.11535 0.13997 Eigenvalues --- 0.14372 0.14451 0.16902 0.32415 0.36032 Eigenvalues --- 0.37475 0.39017 0.39088 0.39700 0.39753 Eigenvalues --- 0.39859 0.40302 0.40400 0.40510 0.43618 Eigenvalues --- 0.47934 0.53657 Eigenvectors required to have negative eigenvalues: R11 R4 D38 D41 R5 1 0.53252 -0.44717 0.26275 0.20927 -0.18378 D16 R14 D19 R3 R16 1 0.17078 -0.15205 0.14934 0.14847 0.14428 RFO step: Lambda0=3.283424104D-05 Lambda=-6.10940118D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.02748018 RMS(Int)= 0.00158557 Iteration 2 RMS(Cart)= 0.00120804 RMS(Int)= 0.00112245 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00112245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02159 0.00101 0.00000 0.00413 0.00375 2.02535 R2 2.02985 0.00029 0.00000 0.00170 0.00170 2.03155 R3 2.60698 0.00132 0.00000 0.00915 0.00897 2.61595 R4 3.99908 -0.00083 0.00000 -0.10242 -0.10219 3.89689 R5 4.61621 0.00205 0.00000 0.07235 0.07117 4.68738 R6 4.59720 0.00334 0.00000 0.17228 0.17294 4.77014 R7 2.03120 0.00010 0.00000 0.00102 0.00102 2.03222 R8 2.61469 0.00118 0.00000 0.00708 0.00720 2.62190 R9 2.02911 0.00045 0.00000 0.00274 0.00274 2.03184 R10 2.02567 0.00038 0.00000 0.00321 0.00321 2.02887 R11 4.00483 -0.00275 0.00000 -0.13228 -0.13210 3.87274 R12 2.02580 0.00046 0.00000 0.00299 0.00299 2.02879 R13 2.02873 0.00043 0.00000 0.00298 0.00298 2.03171 R14 2.61488 0.00162 0.00000 0.00656 0.00674 2.62162 R15 2.03173 0.00005 0.00000 0.00087 0.00087 2.03261 R16 2.60412 0.00148 0.00000 0.01319 0.01308 2.61720 R17 2.02196 0.00076 0.00000 0.00616 0.00692 2.02889 R18 2.02521 0.00027 0.00000 0.00219 0.00219 2.02740 A1 2.01786 -0.00085 0.00000 -0.01983 -0.02236 1.99550 A2 2.10792 -0.00055 0.00000 -0.02350 -0.02648 2.08144 A3 1.59718 0.00049 0.00000 0.04563 0.04586 1.64303 A4 2.09060 0.00038 0.00000 -0.00174 -0.00355 2.08705 A5 1.72279 0.00078 0.00000 0.02487 0.02433 1.74712 A6 1.50075 0.00036 0.00000 0.01795 0.01853 1.51928 A7 1.73180 0.00127 0.00000 0.04443 0.04486 1.77666 A8 2.18266 0.00119 0.00000 0.03515 0.03389 2.21655 A9 2.07136 -0.00013 0.00000 -0.00245 -0.00265 2.06871 A10 2.10665 0.00058 0.00000 -0.00465 -0.00723 2.09942 A11 2.07889 -0.00088 0.00000 -0.00974 -0.00978 2.06911 A12 2.09902 0.00033 0.00000 -0.00848 -0.00963 2.08939 A13 2.08110 -0.00075 0.00000 -0.00841 -0.01028 2.07082 A14 1.71886 0.00111 0.00000 0.03950 0.03942 1.75828 A15 2.01779 -0.00075 0.00000 -0.02124 -0.02236 1.99542 A16 1.72903 0.00114 0.00000 0.02030 0.02044 1.74947 A17 1.64967 0.00037 0.00000 0.02710 0.02711 1.67678 A18 1.65974 0.00019 0.00000 0.01511 0.01520 1.67493 A19 1.72220 0.00072 0.00000 0.02771 0.02772 1.74992 A20 1.70366 0.00208 0.00000 0.05844 0.05818 1.76184 A21 2.02430 -0.00098 0.00000 -0.02702 -0.02829 1.99602 A22 2.08073 -0.00070 0.00000 -0.00707 -0.00927 2.07146 A23 2.09833 0.00039 0.00000 -0.00915 -0.01136 2.08698 A24 2.06994 -0.00005 0.00000 -0.00255 -0.00234 2.06760 A25 2.10466 0.00009 0.00000 -0.00237 -0.00448 2.10018 A26 2.07692 -0.00052 0.00000 -0.00922 -0.00899 2.06793 A27 1.73822 0.00064 0.00000 0.02585 0.02558 1.76380 A28 1.63900 0.00046 0.00000 0.02486 0.02517 1.66417 A29 2.10272 0.00019 0.00000 -0.01427 -0.01860 2.08412 A30 2.10158 -0.00050 0.00000 -0.01708 -0.01988 2.08170 A31 2.02208 -0.00058 0.00000 -0.01954 -0.02402 1.99806 A32 1.31429 -0.00128 0.00000 -0.08301 -0.08286 1.23143 D1 2.95715 -0.00120 0.00000 -0.06159 -0.06038 2.89677 D2 -0.43087 -0.00332 0.00000 -0.14054 -0.13942 -0.57030 D3 0.21680 0.00192 0.00000 0.07226 0.07183 0.28863 D4 3.11196 -0.00020 0.00000 -0.00669 -0.00721 3.10475 D5 -1.62706 0.00004 0.00000 0.01460 0.01433 -1.61273 D6 1.26810 -0.00208 0.00000 -0.06435 -0.06471 1.20338 D7 -1.66191 0.00006 0.00000 0.01845 0.01836 -1.64355 D8 1.23325 -0.00206 0.00000 -0.06050 -0.06068 1.17257 D9 1.17265 0.00027 0.00000 -0.00325 -0.00135 1.17130 D10 -2.98569 -0.00001 0.00000 -0.01009 -0.01007 -2.99576 D11 -3.08240 -0.00042 0.00000 -0.01243 -0.01139 -3.09379 D12 -0.95756 -0.00070 0.00000 -0.01927 -0.02010 -0.97767 D13 -0.94832 0.00057 0.00000 0.00553 0.00701 -0.94132 D14 1.17652 0.00028 0.00000 -0.00132 -0.00171 1.17481 D15 0.84604 -0.00035 0.00000 -0.03251 -0.03245 0.81359 D16 3.12312 0.00058 0.00000 0.03772 0.03797 -3.12210 D17 0.43215 0.00367 0.00000 0.13820 0.13774 0.56989 D18 -1.31432 0.00277 0.00000 0.08501 0.08511 -1.22922 D19 -0.26595 -0.00145 0.00000 -0.04054 -0.04010 -0.30605 D20 -2.95692 0.00165 0.00000 0.05993 0.05967 -2.89725 D21 1.57979 0.00075 0.00000 0.00674 0.00704 1.58683 D22 -1.06313 -0.00125 0.00000 -0.04050 -0.04105 -1.10418 D23 -3.11029 -0.00041 0.00000 -0.02100 -0.02076 -3.13106 D24 1.03859 -0.00155 0.00000 -0.03399 -0.03472 1.00387 D25 1.07790 -0.00026 0.00000 -0.03247 -0.03259 1.04531 D26 -0.96927 0.00057 0.00000 -0.01297 -0.01231 -0.98157 D27 -3.10357 -0.00056 0.00000 -0.02596 -0.02626 -3.12983 D28 3.11736 -0.00076 0.00000 -0.04491 -0.04542 3.07194 D29 1.07020 0.00008 0.00000 -0.02540 -0.02513 1.04506 D30 -1.06410 -0.00105 0.00000 -0.03839 -0.03909 -1.10319 D31 1.55141 0.00030 0.00000 0.01796 0.01797 1.56938 D32 -1.31989 0.00240 0.00000 0.07850 0.07860 -1.24129 D33 -2.98261 0.00159 0.00000 0.06859 0.06809 -2.91452 D34 0.42928 0.00369 0.00000 0.12913 0.12872 0.55800 D35 -0.27617 -0.00199 0.00000 -0.04969 -0.04929 -0.32546 D36 3.13572 0.00011 0.00000 0.01084 0.01134 -3.13613 D37 1.28549 -0.00261 0.00000 -0.07856 -0.07885 1.20665 D38 3.04628 -0.00050 0.00000 0.04411 0.04386 3.09014 D39 -0.46563 -0.00341 0.00000 -0.11966 -0.11877 -0.58439 D40 -1.58473 -0.00057 0.00000 -0.01881 -0.01922 -1.60396 D41 0.17605 0.00154 0.00000 0.10386 0.10349 0.27954 D42 2.94733 -0.00138 0.00000 -0.05991 -0.05914 2.88819 D43 -1.43173 -0.00151 0.00000 -0.08641 -0.08489 -1.51663 D44 2.06405 0.00127 0.00000 0.06979 0.06953 2.13358 Item Value Threshold Converged? Maximum Force 0.003687 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.121943 0.001800 NO RMS Displacement 0.027337 0.001200 NO Predicted change in Energy=-3.800566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399674 -0.170373 -2.044370 2 1 0 1.528101 0.890788 -2.122653 3 1 0 2.303908 -0.736880 -2.175383 4 6 0 0.184261 -0.732481 -2.395214 5 1 0 0.131929 -1.797617 -2.533913 6 6 0 -0.995662 -0.031483 -2.191750 7 1 0 -1.935904 -0.484048 -2.450970 8 1 0 -0.980519 1.038416 -2.279930 9 6 0 -1.120232 -0.078720 -0.146721 10 1 0 -1.209405 -1.145470 -0.064959 11 1 0 -2.041125 0.455979 0.001491 12 6 0 0.082056 0.517866 0.204272 13 1 0 0.107746 1.586170 0.326741 14 6 0 1.278049 -0.154117 0.014121 15 1 0 2.202812 0.339395 0.246429 16 1 0 1.303594 -1.220997 0.124268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071767 0.000000 3 H 1.075051 1.803874 0.000000 4 C 1.384300 2.124899 2.131021 0.000000 5 H 2.120084 3.057115 2.443604 1.075403 0.000000 6 C 2.403882 2.687887 3.374169 1.387449 2.123150 7 H 3.374877 3.741296 4.256275 2.135399 2.451178 8 H 2.679921 2.517877 3.734979 2.122752 3.056980 9 C 3.155852 3.443533 4.034028 2.680452 3.197061 10 H 3.417043 3.984268 4.118764 2.746444 2.884477 11 H 4.051786 4.176173 5.004100 3.479795 4.028540 12 C 2.695586 2.764905 3.489094 2.886371 3.586308 13 H 3.221287 2.915561 4.059596 3.576456 4.431020 14 C 2.062146 2.391685 2.487153 2.708463 3.241476 15 H 2.480455 2.524247 2.652125 3.493099 4.072552 16 H 2.411646 3.091714 2.554094 2.799882 2.961624 6 7 8 9 10 6 C 0.000000 7 H 1.075204 0.000000 8 H 1.073634 1.805522 0.000000 9 C 2.049364 2.477736 2.412073 0.000000 10 H 2.410372 2.580374 3.118949 1.073589 0.000000 11 H 2.478088 2.628552 2.582441 1.075135 1.805772 12 C 2.684061 3.482284 2.751600 1.387302 2.122980 13 H 3.190158 4.022187 2.877341 2.122252 3.057806 14 C 3.170279 4.063868 3.433065 2.404850 2.678893 15 H 4.038874 5.008292 4.123678 3.372241 3.734303 16 H 3.473537 4.203485 4.012766 2.693170 2.521245 11 12 13 14 15 11 H 0.000000 12 C 2.133740 0.000000 13 H 2.449646 1.075609 0.000000 14 C 3.374803 1.384961 2.120363 0.000000 15 H 4.252598 2.128670 2.439303 1.073642 0.000000 16 H 3.743591 2.126547 3.057980 1.072856 1.805088 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 0.939548 -1.247482 0.244395 2 1 0 0.758140 -1.314068 1.298597 3 1 0 1.205328 -2.180338 -0.219152 4 6 0 1.414696 -0.060703 -0.286713 5 1 0 1.807666 -0.066919 -1.287726 6 6 0 1.045626 1.153884 0.273268 7 1 0 1.405673 2.070776 -0.157709 8 1 0 0.871549 1.201036 1.331645 9 6 0 -0.926970 1.243630 -0.275093 10 1 0 -0.747529 1.270660 -1.333235 11 1 0 -1.201738 2.191037 0.152501 12 6 0 -1.410649 0.071914 0.288593 13 1 0 -1.788677 0.105159 1.295033 14 6 0 -1.061514 -1.157272 -0.245564 15 1 0 -1.405411 -2.055961 0.230671 16 1 0 -0.909424 -1.245212 -1.303938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6067487 3.9684719 2.4578349 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 231.3616321572 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part B Attempt 2\ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998046 0.000800 0.005648 0.062220 Ang= 7.16 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=4724608. 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) = -231.618929841 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 0.000682668 -0.000975060 0.001882785 2 1 0.000409201 0.001109330 -0.001957162 3 1 0.000227478 -0.000084131 -0.000192153 4 6 0.001742582 0.000661739 -0.001766662 5 1 -0.000099339 -0.000119517 0.000015393 6 6 -0.001505418 -0.000131831 0.005781328 7 1 0.000047219 -0.000204914 -0.000411715 8 1 -0.000842281 0.000080616 -0.000878376 9 6 -0.001169572 0.000559540 -0.005251796 10 1 -0.000928779 -0.000021539 0.001147631 11 1 -0.000177001 0.000138731 0.000030727 12 6 0.001561826 -0.001380456 0.002113916 13 1 -0.000099734 -0.000005534 0.000226065 14 6 -0.001170932 0.000603714 -0.002256731 15 1 0.001220695 0.000183251 0.000816396 16 1 0.000101389 -0.000413941 0.000700356 ------------------------------------------------------------------- Cartesian Forces: Max 0.005781328 RMS 0.001474604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002830242 RMS 0.000584422 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 --- -0.06412 0.00913 0.01160 0.01279 0.01471 Eigenvalues --- 0.01627 0.01862 0.01949 0.02762 0.03114 Eigenvalues --- 0.03221 0.03606 0.04172 0.04487 0.04847 Eigenvalues --- 0.05919 0.06193 0.06305 0.06587 0.06670 Eigenvalues --- 0.06884 0.07802 0.10991 0.11440 0.13676 Eigenvalues --- 0.14011 0.14318 0.16530 0.32267 0.35702 Eigenvalues --- 0.37378 0.39015 0.39043 0.39696 0.39751 Eigenvalues --- 0.39855 0.40300 0.40398 0.40509 0.43498 Eigenvalues --- 0.47916 0.53670 Eigenvectors required to have negative eigenvalues: R11 R4 D38 R5 D41 1 -0.55055 0.43960 -0.25425 0.19681 -0.19490 D16 R14 D19 R3 R8 1 -0.16463 0.15415 -0.15019 -0.14928 0.14307 RFO step: Lambda0=9.019733492D-05 Lambda=-7.15494710D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01577509 RMS(Int)= 0.00027050 Iteration 2 RMS(Cart)= 0.00023165 RMS(Int)= 0.00015797 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02535 0.00103 0.00000 0.00404 0.00409 2.02943 R2 2.03155 0.00026 0.00000 0.00117 0.00117 2.03272 R3 2.61595 0.00066 0.00000 0.00877 0.00872 2.62467 R4 3.89689 -0.00028 0.00000 -0.06508 -0.06508 3.83181 R5 4.68738 -0.00029 0.00000 -0.02039 -0.02043 4.66696 R6 4.77014 0.00096 0.00000 0.05732 0.05732 4.82746 R7 2.03222 0.00012 0.00000 0.00081 0.00081 2.03302 R8 2.62190 0.00218 0.00000 0.00147 0.00149 2.62339 R9 2.03184 0.00014 0.00000 0.00134 0.00134 2.03318 R10 2.02887 0.00014 0.00000 0.00091 0.00091 2.02978 R11 3.87274 -0.00283 0.00000 -0.03829 -0.03830 3.83443 R12 2.02879 0.00019 0.00000 0.00117 0.00117 2.02996 R13 2.03171 0.00022 0.00000 0.00150 0.00150 2.03321 R14 2.62162 0.00182 0.00000 0.00030 0.00035 2.62197 R15 2.03261 0.00002 0.00000 0.00055 0.00055 2.03316 R16 2.61720 0.00039 0.00000 0.00838 0.00837 2.62556 R17 2.02889 0.00129 0.00000 0.00442 0.00445 2.03334 R18 2.02740 0.00049 0.00000 0.00236 0.00236 2.02976 A1 1.99550 -0.00029 0.00000 -0.00910 -0.00980 1.98571 A2 2.08144 0.00002 0.00000 -0.01163 -0.01225 2.06919 A3 1.64303 0.00066 0.00000 0.03830 0.03842 1.68145 A4 2.08705 0.00011 0.00000 -0.00697 -0.00721 2.07984 A5 1.74712 0.00051 0.00000 0.01052 0.01053 1.75766 A6 1.51928 0.00018 0.00000 0.00633 0.00646 1.52574 A7 1.77666 -0.00081 0.00000 0.00627 0.00624 1.78290 A8 2.21655 -0.00043 0.00000 0.00787 0.00771 2.22426 A9 2.06871 -0.00009 0.00000 -0.00457 -0.00464 2.06407 A10 2.09942 0.00053 0.00000 0.00481 0.00455 2.10398 A11 2.06911 -0.00050 0.00000 -0.00791 -0.00791 2.06121 A12 2.08939 0.00011 0.00000 -0.01286 -0.01293 2.07646 A13 2.07082 -0.00029 0.00000 0.00696 0.00685 2.07767 A14 1.75828 0.00049 0.00000 0.01234 0.01222 1.77050 A15 1.99542 -0.00024 0.00000 -0.00636 -0.00643 1.98899 A16 1.74947 -0.00018 0.00000 0.00549 0.00568 1.75515 A17 1.67678 0.00047 0.00000 0.00554 0.00541 1.68219 A18 1.67493 0.00056 0.00000 0.00856 0.00855 1.68348 A19 1.74992 0.00009 0.00000 0.00455 0.00467 1.75458 A20 1.76184 -0.00005 0.00000 0.01124 0.01104 1.77288 A21 1.99602 -0.00033 0.00000 -0.00984 -0.00992 1.98609 A22 2.07146 -0.00043 0.00000 0.00298 0.00287 2.07433 A23 2.08698 0.00044 0.00000 -0.00612 -0.00619 2.08079 A24 2.06760 -0.00024 0.00000 -0.00432 -0.00433 2.06327 A25 2.10018 0.00036 0.00000 0.00436 0.00420 2.10438 A26 2.06793 -0.00019 0.00000 -0.00555 -0.00555 2.06238 A27 1.76380 0.00040 0.00000 0.01076 0.01061 1.77442 A28 1.66417 0.00024 0.00000 0.01732 0.01752 1.68169 A29 2.08412 0.00037 0.00000 -0.00531 -0.00573 2.07839 A30 2.08170 -0.00025 0.00000 -0.00869 -0.00912 2.07257 A31 1.99806 -0.00023 0.00000 -0.01137 -0.01186 1.98620 A32 1.23143 0.00021 0.00000 -0.02071 -0.02086 1.21057 D1 2.89677 -0.00044 0.00000 -0.02999 -0.02973 2.86704 D2 -0.57030 -0.00075 0.00000 -0.05783 -0.05761 -0.62791 D3 0.28863 -0.00001 0.00000 0.02990 0.02975 0.31838 D4 3.10475 -0.00032 0.00000 0.00206 0.00187 3.10661 D5 -1.61273 -0.00014 0.00000 0.01571 0.01573 -1.59701 D6 1.20338 -0.00045 0.00000 -0.01212 -0.01215 1.19123 D7 -1.64355 -0.00002 0.00000 0.02025 0.02031 -1.62323 D8 1.17257 -0.00033 0.00000 -0.00758 -0.00757 1.16500 D9 1.17130 0.00017 0.00000 -0.00357 -0.00349 1.16781 D10 -2.99576 0.00006 0.00000 -0.00525 -0.00529 -3.00105 D11 -3.09379 0.00010 0.00000 -0.00229 -0.00210 -3.09589 D12 -0.97767 0.00000 0.00000 -0.00397 -0.00390 -0.98157 D13 -0.94132 0.00013 0.00000 -0.00375 -0.00374 -0.94505 D14 1.17481 0.00002 0.00000 -0.00543 -0.00554 1.16927 D15 0.81359 0.00000 0.00000 -0.01297 -0.01302 0.80058 D16 -3.12210 -0.00032 0.00000 0.01806 0.01817 -3.10393 D17 0.56989 0.00059 0.00000 0.04419 0.04423 0.61412 D18 -1.22922 -0.00017 0.00000 0.02792 0.02800 -1.20122 D19 -0.30605 -0.00055 0.00000 -0.00917 -0.00907 -0.31513 D20 -2.89725 0.00036 0.00000 0.01696 0.01699 -2.88026 D21 1.58683 -0.00040 0.00000 0.00069 0.00076 1.58758 D22 -1.10418 -0.00054 0.00000 -0.03668 -0.03670 -1.14088 D23 -3.13106 -0.00035 0.00000 -0.02958 -0.02958 3.12255 D24 1.00387 -0.00084 0.00000 -0.02844 -0.02842 0.97545 D25 1.04531 -0.00032 0.00000 -0.04439 -0.04439 1.00092 D26 -0.98157 -0.00013 0.00000 -0.03730 -0.03726 -1.01884 D27 -3.12983 -0.00061 0.00000 -0.03615 -0.03611 3.11725 D28 3.07194 -0.00048 0.00000 -0.04845 -0.04847 3.02347 D29 1.04506 -0.00030 0.00000 -0.04135 -0.04135 1.00372 D30 -1.10319 -0.00078 0.00000 -0.04021 -0.04019 -1.14338 D31 1.56938 0.00011 0.00000 0.01175 0.01173 1.58111 D32 -1.24129 0.00041 0.00000 0.03143 0.03145 -1.20984 D33 -2.91452 0.00060 0.00000 0.02968 0.02964 -2.88488 D34 0.55800 0.00091 0.00000 0.04936 0.04936 0.60735 D35 -0.32546 -0.00014 0.00000 0.00117 0.00122 -0.32424 D36 -3.13613 0.00016 0.00000 0.02085 0.02094 -3.11519 D37 1.20665 -0.00009 0.00000 -0.01254 -0.01256 1.19409 D38 3.09014 -0.00024 0.00000 0.01864 0.01851 3.10865 D39 -0.58439 -0.00054 0.00000 -0.03700 -0.03692 -0.62131 D40 -1.60396 0.00023 0.00000 0.00691 0.00692 -1.59704 D41 0.27954 0.00007 0.00000 0.03810 0.03798 0.31752 D42 2.88819 -0.00022 0.00000 -0.01754 -0.01744 2.87075 D43 -1.51663 -0.00019 0.00000 -0.02490 -0.02485 -1.54148 D44 2.13358 0.00011 0.00000 0.02752 0.02728 2.16086 Item Value Threshold Converged? Maximum Force 0.002830 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.056717 0.001800 NO RMS Displacement 0.015712 0.001200 NO Predicted change in Energy=-3.288926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404756 -0.160545 -2.028095 2 1 0 1.533182 0.899970 -2.138284 3 1 0 2.309161 -0.724319 -2.173966 4 6 0 0.189381 -0.723821 -2.395070 5 1 0 0.142273 -1.790048 -2.530526 6 6 0 -0.998985 -0.038721 -2.181473 7 1 0 -1.928433 -0.513282 -2.443217 8 1 0 -1.010532 1.030276 -2.285572 9 6 0 -1.122976 -0.069503 -0.156404 10 1 0 -1.237181 -1.133129 -0.058534 11 1 0 -2.035447 0.480644 -0.006888 12 6 0 0.084532 0.510288 0.205377 13 1 0 0.117494 1.577780 0.335520 14 6 0 1.282175 -0.162149 -0.004096 15 1 0 2.206678 0.322364 0.257266 16 1 0 1.303206 -1.229376 0.115422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073930 0.000000 3 H 1.075670 1.800481 0.000000 4 C 1.388916 2.123308 2.131279 0.000000 5 H 2.121694 3.053634 2.440966 1.075829 0.000000 6 C 2.411709 2.700903 3.378451 1.388236 2.119305 7 H 3.377410 3.751406 4.251380 2.128798 2.434251 8 H 2.705174 2.551305 3.756517 2.128060 3.056663 9 C 3.146577 3.452955 4.034712 2.676198 3.193366 10 H 3.435829 4.016685 4.149544 2.768034 2.906059 11 H 4.041212 4.177774 5.002377 3.479081 4.033268 12 C 2.679815 2.782659 3.483461 2.880337 3.574919 13 H 3.203981 2.929728 4.049763 3.571926 4.422341 14 C 2.027708 2.397053 2.465577 2.688202 3.214387 15 H 2.469646 2.554582 2.648950 3.492689 4.061507 16 H 2.397369 3.109051 2.551142 2.792626 2.943325 6 7 8 9 10 6 C 0.000000 7 H 1.075914 0.000000 8 H 1.074116 1.802766 0.000000 9 C 2.029095 2.464795 2.399066 0.000000 10 H 2.400278 2.559053 3.113099 1.074207 0.000000 11 H 2.464308 2.633447 2.558309 1.075927 1.801154 12 C 2.678147 3.480628 2.770267 1.387486 2.125415 13 H 3.192938 4.034816 2.905569 2.119975 3.056051 14 C 3.155931 4.047297 3.447248 2.411749 2.700540 15 H 4.044021 5.008997 4.161443 3.378058 3.752112 16 H 3.463159 4.183649 4.027926 2.702879 2.548154 11 12 13 14 15 11 H 0.000000 12 C 2.130785 0.000000 13 H 2.440513 1.075901 0.000000 14 C 3.379320 1.389389 2.121126 0.000000 15 H 4.253287 2.131083 2.438623 1.075996 0.000000 16 H 3.753096 2.125956 3.055238 1.074104 1.801187 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 0.931829 -1.243584 0.248967 2 1 0 0.782380 -1.311332 1.310288 3 1 0 1.218893 -2.173722 -0.208749 4 6 0 1.412980 -0.052463 -0.279061 5 1 0 1.802872 -0.060427 -1.281722 6 6 0 1.028040 1.166164 0.263129 7 1 0 1.388303 2.074229 -0.187669 8 1 0 0.869285 1.238460 1.322985 9 6 0 -0.930013 1.240669 -0.263847 10 1 0 -0.767723 1.294342 -1.324367 11 1 0 -1.217381 2.178030 0.179315 12 6 0 -1.410212 0.058425 0.280971 13 1 0 -1.795394 0.080704 1.285312 14 6 0 -1.032259 -1.168868 -0.249409 15 1 0 -1.394616 -2.071445 0.210830 16 1 0 -0.888800 -1.250898 -1.310724 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919357 4.0174770 2.4668313 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 231.6217147375 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\sds111\AAA- Physical Computational\Part 2\Part B Attempt 2\ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000107 0.000638 -0.004069 Ang= -0.47 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) = -231.619280572 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 0.000460602 0.001037710 0.000399296 2 1 0.000354033 0.000359082 0.000318708 3 1 0.000022296 -0.000326908 0.000156567 4 6 -0.000133766 -0.000666136 0.000281749 5 1 0.000084575 -0.000044949 -0.000083015 6 6 -0.000021736 -0.000581838 0.000251853 7 1 -0.000132135 0.000167195 0.000143422 8 1 -0.000002039 -0.000049946 -0.000025222 9 6 -0.000720428 -0.000163873 -0.000047537 10 1 -0.000044581 0.000008759 -0.000081455 11 1 0.000160125 0.000280705 -0.000270551 12 6 0.000533457 0.000552851 0.000533446 13 1 -0.000083736 -0.000027801 0.000215565 14 6 -0.000504975 -0.000532146 -0.001154481 15 1 -0.000049019 0.000168918 -0.000528431 16 1 0.000077327 -0.000181622 -0.000109913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001154481 RMS 0.000378058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625301 RMS 0.000202634 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 --- -0.06413 0.00887 0.01046 0.01288 0.01482 Eigenvalues --- 0.01608 0.01838 0.01980 0.02745 0.03108 Eigenvalues --- 0.03207 0.03590 0.04157 0.04494 0.04823 Eigenvalues --- 0.05885 0.06174 0.06283 0.06571 0.06650 Eigenvalues --- 0.06840 0.07724 0.10932 0.11399 0.13558 Eigenvalues --- 0.13891 0.14266 0.16433 0.32223 0.35598 Eigenvalues --- 0.37282 0.39014 0.39023 0.39694 0.39750 Eigenvalues --- 0.39853 0.40300 0.40396 0.40509 0.43456 Eigenvalues --- 0.47909 0.53635 Eigenvectors required to have negative eigenvalues: R11 R4 D38 R5 D41 1 -0.54706 0.44457 -0.25267 0.20180 -0.19455 D16 R14 R3 D19 R16 1 -0.16394 0.15341 -0.15067 -0.14858 -0.14384 RFO step: Lambda0=3.651192564D-07 Lambda=-8.96303195D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00824569 RMS(Int)= 0.00004443 Iteration 2 RMS(Cart)= 0.00005272 RMS(Int)= 0.00001339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02943 0.00047 0.00000 0.00148 0.00148 2.03091 R2 2.03272 0.00017 0.00000 0.00088 0.00088 2.03361 R3 2.62467 0.00063 0.00000 0.00208 0.00208 2.62675 R4 3.83181 -0.00042 0.00000 -0.02034 -0.02034 3.81148 R5 4.66696 -0.00043 0.00000 -0.02768 -0.02769 4.63927 R6 4.82746 -0.00033 0.00000 -0.02161 -0.02160 4.80586 R7 2.03302 0.00005 0.00000 0.00015 0.00015 2.03317 R8 2.62339 0.00023 0.00000 0.00096 0.00095 2.62434 R9 2.03318 0.00001 0.00000 0.00013 0.00013 2.03332 R10 2.02978 -0.00005 0.00000 0.00000 0.00000 2.02979 R11 3.83443 -0.00033 0.00000 -0.02208 -0.02208 3.81235 R12 2.02996 -0.00001 0.00000 -0.00023 -0.00023 2.02972 R13 2.03321 -0.00003 0.00000 0.00020 0.00020 2.03340 R14 2.62197 0.00046 0.00000 0.00318 0.00319 2.62516 R15 2.03316 0.00000 0.00000 -0.00025 -0.00025 2.03291 R16 2.62556 0.00023 0.00000 0.00127 0.00127 2.62683 R17 2.03334 0.00034 0.00000 0.00063 0.00063 2.03397 R18 2.02976 0.00017 0.00000 0.00029 0.00029 2.03005 A1 1.98571 0.00003 0.00000 -0.00152 -0.00152 1.98419 A2 2.06919 0.00036 0.00000 0.00552 0.00551 2.07470 A3 1.68145 0.00007 0.00000 0.00212 0.00212 1.68357 A4 2.07984 -0.00023 0.00000 -0.00247 -0.00246 2.07738 A5 1.75766 0.00004 0.00000 -0.00123 -0.00123 1.75643 A6 1.52574 0.00001 0.00000 -0.00505 -0.00506 1.52068 A7 1.78290 -0.00035 0.00000 -0.00329 -0.00330 1.77959 A8 2.22426 -0.00021 0.00000 0.00045 0.00043 2.22470 A9 2.06407 -0.00004 0.00000 -0.00093 -0.00090 2.06317 A10 2.10398 -0.00006 0.00000 -0.00164 -0.00169 2.10228 A11 2.06121 0.00012 0.00000 0.00180 0.00182 2.06303 A12 2.07646 0.00023 0.00000 0.00001 0.00000 2.07646 A13 2.07767 -0.00019 0.00000 -0.00201 -0.00202 2.07565 A14 1.77050 0.00024 0.00000 0.00652 0.00649 1.77699 A15 1.98899 -0.00004 0.00000 -0.00218 -0.00218 1.98681 A16 1.75515 -0.00022 0.00000 0.00150 0.00150 1.75666 A17 1.68219 -0.00004 0.00000 -0.00079 -0.00078 1.68141 A18 1.68348 -0.00029 0.00000 -0.00540 -0.00541 1.67807 A19 1.75458 0.00008 0.00000 0.00129 0.00131 1.75589 A20 1.77288 0.00002 0.00000 0.00916 0.00916 1.78204 A21 1.98609 0.00010 0.00000 0.00021 0.00021 1.98630 A22 2.07433 0.00004 0.00000 0.00137 0.00137 2.07570 A23 2.08079 -0.00004 0.00000 -0.00458 -0.00459 2.07620 A24 2.06327 0.00011 0.00000 0.00172 0.00173 2.06500 A25 2.10438 -0.00020 0.00000 -0.00635 -0.00640 2.09799 A26 2.06238 0.00007 0.00000 0.00211 0.00211 2.06450 A27 1.77442 0.00034 0.00000 0.00762 0.00761 1.78203 A28 1.68169 -0.00010 0.00000 0.00212 0.00211 1.68381 A29 2.07839 -0.00024 0.00000 -0.00276 -0.00274 2.07565 A30 2.07257 0.00014 0.00000 0.00065 0.00061 2.07319 A31 1.98620 0.00005 0.00000 -0.00015 -0.00014 1.98606 A32 1.21057 0.00014 0.00000 0.00285 0.00284 1.21341 D1 2.86704 0.00003 0.00000 -0.00002 -0.00001 2.86703 D2 -0.62791 0.00009 0.00000 -0.00207 -0.00207 -0.62997 D3 0.31838 -0.00027 0.00000 -0.00230 -0.00229 0.31608 D4 3.10661 -0.00021 0.00000 -0.00435 -0.00434 3.10227 D5 -1.59701 0.00002 0.00000 0.00247 0.00246 -1.59455 D6 1.19123 0.00008 0.00000 0.00042 0.00040 1.19163 D7 -1.62323 0.00014 0.00000 0.00767 0.00768 -1.61556 D8 1.16500 0.00020 0.00000 0.00562 0.00563 1.17063 D9 1.16781 -0.00011 0.00000 -0.00680 -0.00679 1.16102 D10 -3.00105 0.00009 0.00000 -0.00352 -0.00351 -3.00456 D11 -3.09589 -0.00005 0.00000 -0.00808 -0.00808 -3.10397 D12 -0.98157 0.00015 0.00000 -0.00480 -0.00479 -0.98636 D13 -0.94505 -0.00042 0.00000 -0.01244 -0.01242 -0.95747 D14 1.16927 -0.00021 0.00000 -0.00916 -0.00913 1.16014 D15 0.80058 -0.00010 0.00000 0.00328 0.00326 0.80384 D16 -3.10393 -0.00001 0.00000 0.00165 0.00166 -3.10227 D17 0.61412 0.00000 0.00000 0.01016 0.01015 0.62428 D18 -1.20122 -0.00003 0.00000 0.00774 0.00775 -1.19347 D19 -0.31513 0.00002 0.00000 -0.00093 -0.00093 -0.31605 D20 -2.88026 0.00003 0.00000 0.00758 0.00757 -2.87269 D21 1.58758 0.00000 0.00000 0.00516 0.00516 1.59275 D22 -1.14088 -0.00017 0.00000 -0.01354 -0.01355 -1.15443 D23 3.12255 -0.00022 0.00000 -0.01263 -0.01264 3.10992 D24 0.97545 -0.00021 0.00000 -0.01141 -0.01144 0.96401 D25 1.00092 0.00008 0.00000 -0.01070 -0.01070 0.99022 D26 -1.01884 0.00003 0.00000 -0.00979 -0.00978 -1.02862 D27 3.11725 0.00004 0.00000 -0.00857 -0.00859 3.10866 D28 3.02347 -0.00002 0.00000 -0.01285 -0.01285 3.01062 D29 1.00372 -0.00007 0.00000 -0.01194 -0.01193 0.99178 D30 -1.14338 -0.00006 0.00000 -0.01072 -0.01074 -1.15412 D31 1.58111 0.00036 0.00000 0.01068 0.01068 1.59179 D32 -1.20984 0.00043 0.00000 0.01824 0.01824 -1.19161 D33 -2.88488 0.00004 0.00000 0.01040 0.01040 -2.87448 D34 0.60735 0.00011 0.00000 0.01795 0.01795 0.62530 D35 -0.32424 0.00027 0.00000 0.00491 0.00493 -0.31932 D36 -3.11519 0.00033 0.00000 0.01247 0.01248 -3.10272 D37 1.19409 0.00011 0.00000 -0.00573 -0.00571 1.18837 D38 3.10865 0.00005 0.00000 -0.00901 -0.00901 3.09963 D39 -0.62131 -0.00003 0.00000 -0.01319 -0.01318 -0.63449 D40 -1.59704 0.00017 0.00000 0.00189 0.00191 -1.59513 D41 0.31752 0.00010 0.00000 -0.00139 -0.00139 0.31613 D42 2.87075 0.00003 0.00000 -0.00556 -0.00555 2.86519 D43 -1.54148 -0.00014 0.00000 -0.00149 -0.00148 -1.54296 D44 2.16086 -0.00010 0.00000 0.00218 0.00219 2.16304 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.025370 0.001800 NO RMS Displacement 0.008233 0.001200 NO Predicted change in Energy=-4.490863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404924 -0.155037 -2.025057 2 1 0 1.532884 0.906628 -2.132316 3 1 0 2.311309 -0.716605 -2.170594 4 6 0 0.191794 -0.725381 -2.392703 5 1 0 0.151707 -1.791885 -2.528867 6 6 0 -0.999875 -0.046260 -2.175171 7 1 0 -1.927648 -0.525126 -2.435305 8 1 0 -1.016766 1.021991 -2.285996 9 6 0 -1.123327 -0.063245 -0.161613 10 1 0 -1.245583 -1.125767 -0.062849 11 1 0 -2.031905 0.494069 -0.014203 12 6 0 0.085847 0.511382 0.209205 13 1 0 0.123071 1.577620 0.347156 14 6 0 1.279198 -0.166275 -0.012064 15 1 0 2.206648 0.314367 0.247365 16 1 0 1.297007 -1.234044 0.104472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074714 0.000000 3 H 1.076138 1.800638 0.000000 4 C 1.390014 2.128327 2.131139 0.000000 5 H 2.122180 3.057265 2.438948 1.075908 0.000000 6 C 2.411935 2.706418 3.378362 1.388741 2.120955 7 H 3.378063 3.757259 4.251529 2.129308 2.436626 8 H 2.705192 2.556880 3.756610 2.127278 3.056503 9 C 3.142118 3.446705 4.032320 2.673150 3.196529 10 H 3.437698 4.016616 4.154694 2.766692 2.911593 11 H 4.034436 4.167053 4.997926 3.476947 4.039465 12 C 2.678807 2.780801 3.481964 2.882834 3.578604 13 H 3.205097 2.930117 4.048571 3.579856 4.430112 14 C 2.016947 2.389758 2.455069 2.676282 3.201271 15 H 2.454996 2.543151 2.630662 3.480039 4.045558 16 H 2.389728 3.105050 2.544106 2.777790 2.925298 6 7 8 9 10 6 C 0.000000 7 H 1.075985 0.000000 8 H 1.074117 1.801547 0.000000 9 C 2.017410 2.455593 2.387906 0.000000 10 H 2.384871 2.540576 3.099614 1.074083 0.000000 11 H 2.454959 2.628947 2.543670 1.076031 1.801260 12 C 2.678620 3.481657 2.775338 1.389173 2.127669 13 H 3.203143 4.045872 2.922574 2.122450 3.057715 14 C 3.144457 4.035434 3.442991 2.409379 2.701430 15 H 4.034913 4.999387 4.160414 3.376179 3.753414 16 H 3.447212 4.165505 4.019649 2.701775 2.550389 11 12 13 14 15 11 H 0.000000 12 C 2.129573 0.000000 13 H 2.438972 1.075770 0.000000 14 C 3.376309 1.390059 2.122932 0.000000 15 H 4.250416 2.130274 2.438660 1.076328 0.000000 16 H 3.752615 2.127062 3.056547 1.074258 1.801511 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 0.960640 -1.217909 0.255777 2 1 0 0.806408 -1.290329 1.316898 3 1 0 1.273806 -2.141304 -0.199571 4 6 0 1.413236 -0.016111 -0.276181 5 1 0 1.807570 -0.019453 -1.277214 6 6 0 0.990799 1.193836 0.258775 7 1 0 1.327134 2.109887 -0.194515 8 1 0 0.833073 1.266411 1.318767 9 6 0 -0.959033 1.215862 -0.258539 10 1 0 -0.796155 1.282976 -1.318077 11 1 0 -1.273041 2.141151 0.192106 12 6 0 -1.415906 0.018054 0.276557 13 1 0 -1.812010 0.024152 1.276730 14 6 0 -0.990151 -1.193315 -0.255968 15 1 0 -1.326255 -2.108926 0.199194 16 1 0 -0.838041 -1.267069 -1.316842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5963580 4.0348860 2.4732465 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 231.8165178435 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\sds111\AAA- Physical Computational\Part 2\Part B Attempt 2\ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.000304 0.001470 -0.013705 Ang= -1.58 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) = -231.619308237 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.000202970 0.000467464 0.000161670 2 1 -0.000208522 -0.000279472 -0.000013401 3 1 -0.000143967 -0.000108207 -0.000006373 4 6 0.000481333 0.000172163 0.000175320 5 1 0.000029314 0.000046931 0.000040563 6 6 -0.000096380 0.000294893 -0.000417525 7 1 -0.000074884 0.000045225 0.000086947 8 1 0.000038591 0.000033566 -0.000244458 9 6 -0.000763287 0.000250196 0.000839313 10 1 0.000028747 -0.000015840 0.000451106 11 1 -0.000111013 -0.000074528 -0.000074960 12 6 0.000108717 -0.000843179 -0.001195785 13 1 -0.000058296 -0.000032606 -0.000020476 14 6 0.000593204 0.000242445 0.000286274 15 1 -0.000086148 -0.000196033 -0.000025017 16 1 0.000059619 -0.000003018 -0.000043198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001195785 RMS 0.000334316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780410 RMS 0.000197131 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06453 0.00301 0.01044 0.01289 0.01473 Eigenvalues --- 0.01648 0.01942 0.02177 0.02755 0.03100 Eigenvalues --- 0.03248 0.03604 0.04151 0.04632 0.05121 Eigenvalues --- 0.05883 0.06163 0.06281 0.06637 0.06697 Eigenvalues --- 0.06866 0.07698 0.10956 0.11429 0.13552 Eigenvalues --- 0.13867 0.14342 0.16536 0.32238 0.35613 Eigenvalues --- 0.37284 0.39014 0.39032 0.39694 0.39750 Eigenvalues --- 0.39854 0.40300 0.40397 0.40510 0.43472 Eigenvalues --- 0.47931 0.53624 Eigenvectors required to have negative eigenvalues: R11 R4 D38 R5 D41 1 -0.52478 0.46553 -0.24439 0.22675 -0.19396 D16 R3 R14 D19 R16 1 -0.16602 -0.15133 0.15109 -0.14548 -0.14438 RFO step: Lambda0=3.164387002D-06 Lambda=-6.02692998D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01077115 RMS(Int)= 0.00008982 Iteration 2 RMS(Cart)= 0.00009261 RMS(Int)= 0.00002672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03091 -0.00035 0.00000 -0.00097 -0.00097 2.02995 R2 2.03361 -0.00006 0.00000 -0.00014 -0.00014 2.03347 R3 2.62675 -0.00019 0.00000 -0.00123 -0.00126 2.62549 R4 3.81148 -0.00014 0.00000 -0.00142 -0.00140 3.81008 R5 4.63927 -0.00013 0.00000 -0.01562 -0.01565 4.62362 R6 4.80586 0.00001 0.00000 -0.00753 -0.00752 4.79834 R7 2.03317 -0.00005 0.00000 -0.00021 -0.00021 2.03296 R8 2.62434 0.00038 0.00000 0.00434 0.00434 2.62868 R9 2.03332 0.00002 0.00000 0.00013 0.00013 2.03345 R10 2.02979 0.00006 0.00000 0.00038 0.00038 2.03017 R11 3.81235 0.00052 0.00000 -0.00879 -0.00881 3.80354 R12 2.02972 0.00005 0.00000 0.00054 0.00054 2.03027 R13 2.03340 0.00004 0.00000 0.00009 0.00009 2.03349 R14 2.62516 0.00006 0.00000 0.00065 0.00067 2.62583 R15 2.03291 -0.00004 0.00000 0.00062 0.00062 2.03353 R16 2.62683 0.00016 0.00000 -0.00355 -0.00355 2.62329 R17 2.03397 -0.00012 0.00000 -0.00091 -0.00089 2.03308 R18 2.03005 0.00000 0.00000 0.00040 0.00040 2.03046 A1 1.98419 0.00012 0.00000 0.00208 0.00207 1.98626 A2 2.07470 -0.00022 0.00000 -0.00123 -0.00124 2.07346 A3 1.68357 0.00012 0.00000 0.00370 0.00372 1.68728 A4 2.07738 0.00005 0.00000 -0.00197 -0.00195 2.07543 A5 1.75643 -0.00008 0.00000 -0.00035 -0.00035 1.75608 A6 1.52068 -0.00002 0.00000 -0.00167 -0.00168 1.51900 A7 1.77959 0.00006 0.00000 -0.00107 -0.00110 1.77849 A8 2.22470 0.00004 0.00000 0.00114 0.00111 2.22581 A9 2.06317 -0.00002 0.00000 -0.00215 -0.00215 2.06102 A10 2.10228 0.00000 0.00000 0.00115 0.00109 2.10337 A11 2.06303 0.00004 0.00000 -0.00151 -0.00149 2.06155 A12 2.07646 0.00018 0.00000 -0.00617 -0.00624 2.07022 A13 2.07565 -0.00022 0.00000 -0.00276 -0.00284 2.07281 A14 1.77699 0.00006 0.00000 0.00834 0.00833 1.78532 A15 1.98681 -0.00002 0.00000 -0.00223 -0.00231 1.98450 A16 1.75666 -0.00021 0.00000 0.00482 0.00488 1.76154 A17 1.68141 0.00024 0.00000 0.00686 0.00684 1.68826 A18 1.67807 0.00055 0.00000 0.01710 0.01711 1.69518 A19 1.75589 0.00010 0.00000 0.00141 0.00140 1.75730 A20 1.78204 -0.00062 0.00000 -0.00571 -0.00573 1.77631 A21 1.98630 -0.00010 0.00000 -0.00148 -0.00154 1.98476 A22 2.07570 -0.00023 0.00000 -0.00236 -0.00235 2.07335 A23 2.07620 0.00033 0.00000 -0.00288 -0.00290 2.07330 A24 2.06500 -0.00035 0.00000 -0.00601 -0.00600 2.05899 A25 2.09799 0.00078 0.00000 0.01279 0.01278 2.11077 A26 2.06450 -0.00036 0.00000 -0.00560 -0.00560 2.05889 A27 1.78203 -0.00029 0.00000 -0.00980 -0.00978 1.77225 A28 1.68381 0.00017 0.00000 0.00643 0.00645 1.69026 A29 2.07565 0.00014 0.00000 0.00216 0.00208 2.07773 A30 2.07319 -0.00005 0.00000 0.00458 0.00456 2.07775 A31 1.98606 -0.00004 0.00000 0.00019 0.00018 1.98624 A32 1.21341 -0.00006 0.00000 0.00563 0.00564 1.21904 D1 2.86703 -0.00002 0.00000 0.00475 0.00477 2.87180 D2 -0.62997 0.00006 0.00000 -0.00344 -0.00343 -0.63340 D3 0.31608 0.00003 0.00000 0.00611 0.00612 0.32220 D4 3.10227 0.00012 0.00000 -0.00209 -0.00208 3.10019 D5 -1.59455 0.00007 0.00000 0.00808 0.00809 -1.58646 D6 1.19163 0.00016 0.00000 -0.00012 -0.00011 1.19152 D7 -1.61556 -0.00003 0.00000 0.00970 0.00973 -1.60583 D8 1.17063 0.00006 0.00000 0.00150 0.00153 1.17216 D9 1.16102 0.00007 0.00000 -0.00797 -0.00793 1.15309 D10 -3.00456 -0.00001 0.00000 -0.00366 -0.00366 -3.00822 D11 -3.10397 0.00020 0.00000 -0.00491 -0.00487 -3.10884 D12 -0.98636 0.00013 0.00000 -0.00060 -0.00060 -0.98696 D13 -0.95747 0.00025 0.00000 -0.00757 -0.00751 -0.96498 D14 1.16014 0.00017 0.00000 -0.00326 -0.00324 1.15690 D15 0.80384 -0.00003 0.00000 0.00410 0.00413 0.80796 D16 -3.10227 -0.00007 0.00000 0.00052 0.00057 -3.10170 D17 0.62428 0.00005 0.00000 0.02174 0.02174 0.64601 D18 -1.19347 -0.00020 0.00000 0.00932 0.00937 -1.18410 D19 -0.31605 0.00000 0.00000 -0.00781 -0.00777 -0.32382 D20 -2.87269 0.00012 0.00000 0.01341 0.01340 -2.85930 D21 1.59275 -0.00013 0.00000 0.00099 0.00103 1.59378 D22 -1.15443 -0.00007 0.00000 -0.02096 -0.02093 -1.17536 D23 3.10992 -0.00012 0.00000 -0.02416 -0.02417 3.08575 D24 0.96401 -0.00030 0.00000 -0.01949 -0.01948 0.94453 D25 0.99022 0.00007 0.00000 -0.02285 -0.02283 0.96740 D26 -1.02862 0.00002 0.00000 -0.02605 -0.02606 -1.05468 D27 3.10866 -0.00016 0.00000 -0.02139 -0.02138 3.08728 D28 3.01062 0.00007 0.00000 -0.02234 -0.02233 2.98829 D29 0.99178 0.00001 0.00000 -0.02554 -0.02556 0.96622 D30 -1.15412 -0.00016 0.00000 -0.02088 -0.02088 -1.17500 D31 1.59179 0.00001 0.00000 0.00206 0.00207 1.59386 D32 -1.19161 -0.00016 0.00000 -0.00036 -0.00036 -1.19196 D33 -2.87448 0.00020 0.00000 0.01814 0.01813 -2.85635 D34 0.62530 0.00003 0.00000 0.01571 0.01570 0.64101 D35 -0.31932 0.00016 0.00000 0.00535 0.00535 -0.31396 D36 -3.10272 -0.00001 0.00000 0.00292 0.00293 -3.09979 D37 1.18837 0.00029 0.00000 0.01244 0.01245 1.20082 D38 3.09963 0.00021 0.00000 -0.00337 -0.00337 3.09626 D39 -0.63449 0.00028 0.00000 0.00918 0.00920 -0.62529 D40 -1.59513 0.00012 0.00000 0.01010 0.01010 -1.58502 D41 0.31613 0.00004 0.00000 -0.00571 -0.00571 0.31042 D42 2.86519 0.00012 0.00000 0.00684 0.00685 2.87205 D43 -1.54296 0.00020 0.00000 0.01693 0.01692 -1.52604 D44 2.16304 0.00013 0.00000 0.00358 0.00359 2.16663 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.039740 0.001800 NO RMS Displacement 0.010774 0.001200 NO Predicted change in Energy=-2.880136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406267 -0.146807 -2.022719 2 1 0 1.527989 0.915580 -2.124825 3 1 0 2.314337 -0.704389 -2.172475 4 6 0 0.196668 -0.720676 -2.393976 5 1 0 0.162866 -1.787204 -2.530761 6 6 0 -1.001376 -0.050118 -2.170309 7 1 0 -1.922699 -0.538588 -2.435749 8 1 0 -1.027312 1.016860 -2.292981 9 6 0 -1.129278 -0.059789 -0.161652 10 1 0 -1.266613 -1.118600 -0.041936 11 1 0 -2.028856 0.512536 -0.016243 12 6 0 0.087973 0.502645 0.202707 13 1 0 0.131424 1.569655 0.335322 14 6 0 1.280066 -0.175906 -0.010678 15 1 0 2.207888 0.305347 0.244299 16 1 0 1.299940 -1.244117 0.103435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074201 0.000000 3 H 1.076065 1.801364 0.000000 4 C 1.389348 2.126544 2.129284 0.000000 5 H 2.120155 3.055059 2.435095 1.075795 0.000000 6 C 2.414100 2.707827 3.379649 1.391037 2.121992 7 H 3.377292 3.757462 4.248444 2.127585 2.432622 8 H 2.710990 2.562829 3.760829 2.127759 3.055460 9 C 3.146448 3.444773 4.039481 2.679212 3.204103 10 H 3.465858 4.035605 4.187358 2.798504 2.946980 11 H 4.032462 4.154480 4.999357 3.482439 4.051574 12 C 2.666873 2.767953 3.472048 2.872471 3.566632 13 H 3.183053 2.903538 4.028080 3.563557 4.414060 14 C 2.016205 2.392159 2.454053 2.674067 3.192998 15 H 2.446714 2.539173 2.621392 3.472496 4.032598 16 H 2.394979 3.111501 2.549524 2.779975 2.920080 6 7 8 9 10 6 C 0.000000 7 H 1.076056 0.000000 8 H 1.074320 1.800422 0.000000 9 C 2.012749 2.455664 2.390008 0.000000 10 H 2.396243 2.548962 3.112019 1.074371 0.000000 11 H 2.451999 2.640103 2.537907 1.076076 1.800633 12 C 2.668977 3.476841 2.781499 1.389529 2.126779 13 H 3.191409 4.042641 2.925104 2.119303 3.053448 14 C 3.144012 4.033636 3.457686 2.416861 2.715736 15 H 4.031881 4.995662 4.172597 3.381539 3.765861 16 H 3.448420 4.163007 4.033724 2.715512 2.573728 11 12 13 14 15 11 H 0.000000 12 C 2.128145 0.000000 13 H 2.430619 1.076097 0.000000 14 C 3.379785 1.388183 2.118036 0.000000 15 H 4.249801 2.129483 2.432789 1.075859 0.000000 16 H 3.765771 2.128355 3.055571 1.074472 1.801402 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 0.992848 -1.190046 0.259911 2 1 0 0.839647 -1.260990 1.320761 3 1 0 1.334377 -2.105076 -0.191745 4 6 0 1.412255 0.021104 -0.276282 5 1 0 1.803380 0.023018 -1.278455 6 6 0 0.952358 1.223695 0.250265 7 1 0 1.267613 2.142795 -0.212084 8 1 0 0.808140 1.301630 1.312005 9 6 0 -0.996755 1.193367 -0.250932 10 1 0 -0.862500 1.278627 -1.313466 11 1 0 -1.337126 2.100865 0.216545 12 6 0 -1.406184 -0.025320 0.276289 13 1 0 -1.792753 -0.036500 1.280492 14 6 0 -0.954670 -1.223107 -0.260825 15 1 0 -1.257607 -2.148149 0.197431 16 1 0 -0.802273 -1.294382 -1.322044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5832343 4.0509079 2.4748787 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 231.8572488245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part B Attempt 2\ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.000011 -0.001236 -0.014593 Ang= 1.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619271168 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -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 -0.000606944 -0.000675693 -0.002021434 2 1 0.000107775 0.000099653 0.000424705 3 1 0.000070713 0.000046702 0.000110054 4 6 0.000304001 -0.000250916 0.001055611 5 1 -0.000050318 -0.000067372 -0.000144336 6 6 0.000190391 -0.000479934 -0.000732459 7 1 -0.000336956 0.000180588 0.000304354 8 1 0.000010990 0.000147825 0.000444178 9 6 0.000152188 -0.000667477 -0.000559793 10 1 0.000068457 -0.000225445 -0.000796968 11 1 -0.000025784 -0.000054540 -0.000008484 12 6 0.000671016 0.001859756 0.001621990 13 1 0.000042504 0.000008822 -0.000101017 14 6 -0.000347930 -0.000091334 0.000288087 15 1 -0.000095696 0.000079065 0.000518003 16 1 -0.000154408 0.000090301 -0.000402492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002021434 RMS 0.000584693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001196738 RMS 0.000301346 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06422 0.00047 0.01167 0.01343 0.01476 Eigenvalues --- 0.01648 0.01939 0.02223 0.02757 0.03101 Eigenvalues --- 0.03251 0.03585 0.04154 0.04629 0.05644 Eigenvalues --- 0.05910 0.06159 0.06326 0.06630 0.06765 Eigenvalues --- 0.06980 0.07713 0.10963 0.11449 0.13552 Eigenvalues --- 0.13884 0.14514 0.16998 0.32246 0.35651 Eigenvalues --- 0.37284 0.39015 0.39035 0.39698 0.39750 Eigenvalues --- 0.39856 0.40301 0.40398 0.40510 0.43473 Eigenvalues --- 0.47954 0.53620 Eigenvectors required to have negative eigenvalues: R11 R4 D38 R5 D41 1 -0.54351 0.44572 -0.24560 0.20182 -0.19105 D16 R14 R3 D19 R16 1 -0.15841 0.15351 -0.15150 -0.14999 -0.14559 RFO step: Lambda0=8.439610661D-06 Lambda=-1.28261173D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02632551 RMS(Int)= 0.00041932 Iteration 2 RMS(Cart)= 0.00042962 RMS(Int)= 0.00011565 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02995 0.00020 0.00000 0.00021 0.00017 2.03011 R2 2.03347 0.00002 0.00000 -0.00046 -0.00046 2.03300 R3 2.62549 -0.00042 0.00000 0.00062 0.00055 2.62604 R4 3.81008 0.00045 0.00000 0.03161 0.03156 3.84164 R5 4.62362 0.00054 0.00000 0.03117 0.03115 4.65477 R6 4.79834 0.00000 0.00000 -0.00297 -0.00288 4.79546 R7 2.03296 0.00009 0.00000 -0.00044 -0.00044 2.03251 R8 2.62868 -0.00013 0.00000 -0.00355 -0.00349 2.62519 R9 2.03345 0.00013 0.00000 -0.00129 -0.00129 2.03216 R10 2.03017 0.00010 0.00000 -0.00092 -0.00092 2.02925 R11 3.80354 -0.00049 0.00000 0.03259 0.03256 3.83611 R12 2.03027 0.00012 0.00000 -0.00049 -0.00049 2.02977 R13 2.03349 -0.00001 0.00000 -0.00107 -0.00107 2.03242 R14 2.62583 0.00083 0.00000 -0.00533 -0.00526 2.62057 R15 2.03353 0.00000 0.00000 -0.00020 -0.00020 2.03333 R16 2.62329 -0.00013 0.00000 -0.00021 -0.00027 2.62302 R17 2.03308 -0.00021 0.00000 0.00047 0.00049 2.03357 R18 2.03046 -0.00014 0.00000 -0.00022 -0.00022 2.03024 A1 1.98626 -0.00004 0.00000 0.00080 0.00078 1.98705 A2 2.07346 0.00037 0.00000 -0.00155 -0.00155 2.07191 A3 1.68728 -0.00038 0.00000 -0.00975 -0.00972 1.67756 A4 2.07543 -0.00011 0.00000 0.00151 0.00159 2.07702 A5 1.75608 0.00004 0.00000 0.00104 0.00108 1.75716 A6 1.51900 0.00005 0.00000 0.01110 0.01113 1.53013 A7 1.77849 -0.00006 0.00000 0.00677 0.00659 1.78508 A8 2.22581 -0.00017 0.00000 0.00301 0.00265 2.22845 A9 2.06102 -0.00005 0.00000 0.00455 0.00455 2.06557 A10 2.10337 0.00024 0.00000 -0.00515 -0.00534 2.09803 A11 2.06155 -0.00016 0.00000 0.00444 0.00454 2.06608 A12 2.07022 0.00011 0.00000 0.01151 0.01147 2.08169 A13 2.07281 0.00028 0.00000 -0.00770 -0.00769 2.06512 A14 1.78532 -0.00022 0.00000 -0.01206 -0.01239 1.77292 A15 1.98450 -0.00006 0.00000 0.00579 0.00574 1.99024 A16 1.76154 -0.00010 0.00000 -0.00199 -0.00169 1.75985 A17 1.68826 -0.00025 0.00000 -0.00243 -0.00254 1.68572 A18 1.69518 -0.00080 0.00000 -0.00306 -0.00316 1.69202 A19 1.75730 -0.00018 0.00000 -0.00427 -0.00394 1.75336 A20 1.77631 0.00070 0.00000 -0.01164 -0.01202 1.76429 A21 1.98476 0.00012 0.00000 0.00320 0.00314 1.98790 A22 2.07335 0.00035 0.00000 -0.01041 -0.01041 2.06294 A23 2.07330 -0.00032 0.00000 0.01792 0.01789 2.09118 A24 2.05899 0.00051 0.00000 0.00555 0.00563 2.06462 A25 2.11077 -0.00120 0.00000 -0.00393 -0.00412 2.10665 A26 2.05889 0.00059 0.00000 0.00191 0.00193 2.06082 A27 1.77225 0.00039 0.00000 0.00194 0.00168 1.77393 A28 1.69026 -0.00048 0.00000 -0.01008 -0.00996 1.68030 A29 2.07773 -0.00024 0.00000 0.00048 0.00059 2.07832 A30 2.07775 0.00009 0.00000 0.00081 0.00076 2.07851 A31 1.98624 0.00011 0.00000 0.00227 0.00226 1.98850 A32 1.21904 -0.00005 0.00000 0.00716 0.00708 1.22612 D1 2.87180 0.00021 0.00000 -0.01253 -0.01240 2.85940 D2 -0.63340 0.00026 0.00000 0.00018 0.00022 -0.63318 D3 0.32220 -0.00018 0.00000 -0.01417 -0.01415 0.30806 D4 3.10019 -0.00014 0.00000 -0.00146 -0.00152 3.09867 D5 -1.58646 -0.00014 0.00000 -0.02053 -0.02050 -1.60696 D6 1.19152 -0.00010 0.00000 -0.00783 -0.00788 1.18364 D7 -1.60583 0.00001 0.00000 -0.03540 -0.03534 -1.64117 D8 1.17216 0.00005 0.00000 -0.02269 -0.02272 1.14944 D9 1.15309 -0.00008 0.00000 0.02617 0.02623 1.17932 D10 -3.00822 -0.00003 0.00000 0.02437 0.02437 -2.98385 D11 -3.10884 -0.00021 0.00000 0.02465 0.02472 -3.08412 D12 -0.98696 -0.00016 0.00000 0.02286 0.02286 -0.96410 D13 -0.96498 -0.00034 0.00000 0.02910 0.02924 -0.93574 D14 1.15690 -0.00029 0.00000 0.02731 0.02738 1.18428 D15 0.80796 0.00008 0.00000 -0.01482 -0.01496 0.79300 D16 -3.10170 0.00025 0.00000 -0.01798 -0.01778 -3.11948 D17 0.64601 -0.00031 0.00000 -0.03673 -0.03664 0.60937 D18 -1.18410 0.00003 0.00000 -0.02342 -0.02320 -1.20730 D19 -0.32382 0.00031 0.00000 -0.00525 -0.00514 -0.32897 D20 -2.85930 -0.00024 0.00000 -0.02400 -0.02401 -2.88330 D21 1.59378 0.00009 0.00000 -0.01069 -0.01057 1.58321 D22 -1.17536 0.00008 0.00000 0.06083 0.06088 -1.11448 D23 3.08575 0.00022 0.00000 0.05930 0.05935 -3.13809 D24 0.94453 0.00039 0.00000 0.04564 0.04572 0.99025 D25 0.96740 0.00008 0.00000 0.06813 0.06815 1.03555 D26 -1.05468 0.00022 0.00000 0.06660 0.06663 -0.98806 D27 3.08728 0.00039 0.00000 0.05294 0.05300 3.14028 D28 2.98829 -0.00008 0.00000 0.07306 0.07307 3.06137 D29 0.96622 0.00006 0.00000 0.07153 0.07155 1.03776 D30 -1.17500 0.00023 0.00000 0.05787 0.05792 -1.11708 D31 1.59386 -0.00002 0.00000 -0.01739 -0.01734 1.57652 D32 -1.19196 0.00014 0.00000 -0.02893 -0.02879 -1.22075 D33 -2.85635 -0.00042 0.00000 -0.03212 -0.03213 -2.88848 D34 0.64101 -0.00025 0.00000 -0.04366 -0.04357 0.59743 D35 -0.31396 -0.00012 0.00000 -0.01199 -0.01187 -0.32584 D36 -3.09979 0.00004 0.00000 -0.02353 -0.02331 -3.12310 D37 1.20082 -0.00046 0.00000 -0.00497 -0.00499 1.19583 D38 3.09626 -0.00011 0.00000 -0.00175 -0.00190 3.09437 D39 -0.62529 -0.00016 0.00000 0.00560 0.00561 -0.61968 D40 -1.58502 -0.00028 0.00000 -0.01723 -0.01714 -1.60217 D41 0.31042 0.00007 0.00000 -0.01401 -0.01405 0.29637 D42 2.87205 0.00002 0.00000 -0.00666 -0.00654 2.86551 D43 -1.52604 -0.00041 0.00000 -0.01028 -0.01013 -1.53617 D44 2.16663 -0.00037 0.00000 -0.01683 -0.01683 2.14981 Item Value Threshold Converged? Maximum Force 0.001197 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.097406 0.001800 NO RMS Displacement 0.026380 0.001200 NO Predicted change in Energy=-6.385018D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403568 -0.166880 -2.029474 2 1 0 1.538822 0.892995 -2.141144 3 1 0 2.304402 -0.737673 -2.171179 4 6 0 0.186145 -0.726945 -2.397318 5 1 0 0.135557 -1.792137 -2.537447 6 6 0 -0.997145 -0.032857 -2.178408 7 1 0 -1.932298 -0.489037 -2.450097 8 1 0 -0.986677 1.036243 -2.278541 9 6 0 -1.125999 -0.075693 -0.152973 10 1 0 -1.222160 -1.140660 -0.051433 11 1 0 -2.046129 0.460991 -0.004465 12 6 0 0.079270 0.510332 0.203350 13 1 0 0.108968 1.578260 0.331447 14 6 0 1.279297 -0.156813 -0.000393 15 1 0 2.201946 0.339697 0.245020 16 1 0 1.311718 -1.223393 0.124517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074289 0.000000 3 H 1.075819 1.801692 0.000000 4 C 1.389641 2.125927 2.130321 0.000000 5 H 2.123052 3.055510 2.439249 1.075559 0.000000 6 C 2.409060 2.699948 3.375949 1.389192 2.122966 7 H 3.377679 3.748885 4.253146 2.132414 2.445756 8 H 2.687529 2.533287 3.740255 2.120955 3.053878 9 C 3.150917 3.463011 4.034727 2.680099 3.197408 10 H 3.428606 4.015677 4.134291 2.767247 2.906558 11 H 4.049110 4.195700 5.005853 3.481376 4.031418 12 C 2.682887 2.788077 3.485271 2.881970 3.580014 13 H 3.208652 2.937308 4.055443 3.572966 4.426153 14 C 2.032908 2.398389 2.469930 2.695419 3.227859 15 H 2.463199 2.537647 2.647497 3.490434 4.069005 16 H 2.400902 3.108680 2.547855 2.805891 2.965278 6 7 8 9 10 6 C 0.000000 7 H 1.075373 0.000000 8 H 1.073830 1.802807 0.000000 9 C 2.029981 2.469362 2.402883 0.000000 10 H 2.408709 2.585053 3.123198 1.074110 0.000000 11 H 2.463794 2.626143 2.573863 1.075511 1.801782 12 C 2.669549 3.476482 2.751837 1.386746 2.117643 13 H 3.180968 4.022123 2.882057 2.120227 3.051397 14 C 3.152983 4.052872 3.427532 2.411495 2.688465 15 H 4.030631 5.004242 4.125633 3.377301 3.742171 16 H 3.471553 4.206133 4.020355 2.708630 2.541326 11 12 13 14 15 11 H 0.000000 12 C 2.136105 0.000000 13 H 2.450626 1.075993 0.000000 14 C 3.382330 1.388040 2.119025 0.000000 15 H 4.257123 2.129931 2.433529 1.076119 0.000000 16 H 3.758845 2.128601 3.055926 1.074358 1.802853 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 0.975505 -1.212878 0.242986 2 1 0 0.830688 -1.292577 1.304482 3 1 0 1.290278 -2.129947 -0.223157 4 6 0 1.417051 -0.004206 -0.281660 5 1 0 1.810701 0.004714 -1.282554 6 6 0 0.985422 1.196023 0.268795 7 1 0 1.320404 2.122652 -0.161987 8 1 0 0.821890 1.240574 1.329165 9 6 0 -0.971860 1.210654 -0.269400 10 1 0 -0.814329 1.251686 -1.331103 11 1 0 -1.285714 2.145016 0.160935 12 6 0 -1.409096 0.015943 0.282464 13 1 0 -1.792641 0.028651 1.287697 14 6 0 -0.998031 -1.200571 -0.244580 15 1 0 -1.317929 -2.111410 0.230885 16 1 0 -0.857302 -1.289152 -1.305992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5951242 4.0102680 2.4662564 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 231.5867332425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part B Attempt 2\ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.000162 -0.000543 0.011967 Ang= 1.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619182657 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.000404635 -0.000230255 -0.000788413 2 1 0.000114578 -0.000012752 0.000444188 3 1 0.000156028 0.000000627 0.000205724 4 6 0.000857573 0.000333207 0.001306988 5 1 -0.000069714 -0.000137904 0.000059256 6 6 0.000599283 -0.000586666 0.000092270 7 1 -0.000330978 -0.000285007 0.000333649 8 1 -0.000999764 0.000349649 0.000279773 9 6 -0.000179661 -0.001783474 -0.001762317 10 1 -0.001020489 -0.000257938 -0.000684875 11 1 0.000485599 0.000841149 0.000080674 12 6 0.001292709 0.002133356 0.002104354 13 1 -0.000157003 0.000017653 -0.000090092 14 6 0.000140314 -0.000319999 -0.001678465 15 1 -0.000278603 -0.000185945 0.000284310 16 1 -0.000205239 0.000124299 -0.000187024 ------------------------------------------------------------------- Cartesian Forces: Max 0.002133356 RMS 0.000772791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001666243 RMS 0.000389150 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06561 0.00458 0.01002 0.01292 0.01466 Eigenvalues --- 0.01659 0.02063 0.02252 0.02724 0.03086 Eigenvalues --- 0.03289 0.03545 0.04133 0.04632 0.05771 Eigenvalues --- 0.05974 0.06169 0.06433 0.06659 0.06781 Eigenvalues --- 0.07125 0.07726 0.10972 0.11584 0.13618 Eigenvalues --- 0.13941 0.14479 0.17315 0.32233 0.35648 Eigenvalues --- 0.37340 0.39016 0.39036 0.39704 0.39751 Eigenvalues --- 0.39858 0.40308 0.40396 0.40517 0.43510 Eigenvalues --- 0.47965 0.53688 Eigenvectors required to have negative eigenvalues: R11 R4 D38 R5 D41 1 0.53019 -0.45669 0.24731 -0.20665 0.19784 D16 R14 R3 D19 R16 1 0.15945 -0.15408 0.15358 0.14652 0.14625 RFO step: Lambda0=6.542346629D-06 Lambda=-2.83776474D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01810237 RMS(Int)= 0.00019158 Iteration 2 RMS(Cart)= 0.00019722 RMS(Int)= 0.00005183 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03011 0.00014 0.00000 -0.00019 -0.00022 2.02989 R2 2.03300 0.00010 0.00000 0.00041 0.00041 2.03341 R3 2.62604 -0.00038 0.00000 -0.00070 -0.00073 2.62531 R4 3.84164 -0.00047 0.00000 -0.02560 -0.02562 3.81602 R5 4.65477 -0.00003 0.00000 -0.01361 -0.01363 4.64114 R6 4.79546 -0.00016 0.00000 0.00590 0.00594 4.80139 R7 2.03251 0.00013 0.00000 0.00065 0.00065 2.03316 R8 2.62519 0.00021 0.00000 0.00015 0.00017 2.62537 R9 2.03216 0.00032 0.00000 0.00126 0.00126 2.03342 R10 2.02925 0.00031 0.00000 0.00095 0.00095 2.03020 R11 3.83611 -0.00137 0.00000 -0.01961 -0.01961 3.81650 R12 2.02977 0.00028 0.00000 0.00033 0.00033 2.03010 R13 2.03242 0.00002 0.00000 0.00094 0.00094 2.03336 R14 2.62057 0.00167 0.00000 0.00518 0.00521 2.62578 R15 2.03333 0.00000 0.00000 -0.00033 -0.00033 2.03300 R16 2.62302 0.00029 0.00000 0.00267 0.00265 2.62566 R17 2.03357 -0.00018 0.00000 -0.00049 -0.00047 2.03310 R18 2.03024 -0.00015 0.00000 -0.00035 -0.00035 2.02989 A1 1.98705 -0.00004 0.00000 -0.00107 -0.00108 1.98596 A2 2.07191 0.00032 0.00000 0.00420 0.00420 2.07611 A3 1.67756 -0.00015 0.00000 0.00377 0.00377 1.68133 A4 2.07702 -0.00004 0.00000 -0.00041 -0.00040 2.07662 A5 1.75716 -0.00002 0.00000 -0.00155 -0.00154 1.75562 A6 1.53013 -0.00004 0.00000 -0.00854 -0.00853 1.52160 A7 1.78508 -0.00025 0.00000 -0.00662 -0.00667 1.77841 A8 2.22845 -0.00030 0.00000 -0.00513 -0.00530 2.22315 A9 2.06557 -0.00026 0.00000 -0.00310 -0.00307 2.06251 A10 2.09803 0.00064 0.00000 0.00603 0.00594 2.10396 A11 2.06608 -0.00035 0.00000 -0.00370 -0.00365 2.06244 A12 2.08169 0.00026 0.00000 -0.00330 -0.00329 2.07840 A13 2.06512 0.00035 0.00000 0.00949 0.00952 2.07464 A14 1.77292 -0.00028 0.00000 0.00372 0.00355 1.77647 A15 1.99024 -0.00026 0.00000 -0.00432 -0.00435 1.98589 A16 1.75985 -0.00023 0.00000 -0.00546 -0.00537 1.75448 A17 1.68572 -0.00013 0.00000 -0.00167 -0.00168 1.68403 A18 1.69202 -0.00075 0.00000 -0.00863 -0.00874 1.68328 A19 1.75336 -0.00002 0.00000 0.00164 0.00181 1.75516 A20 1.76429 0.00057 0.00000 0.01378 0.01369 1.77798 A21 1.98790 0.00007 0.00000 -0.00158 -0.00159 1.98631 A22 2.06294 0.00063 0.00000 0.01167 0.01171 2.07465 A23 2.09118 -0.00060 0.00000 -0.01400 -0.01402 2.07717 A24 2.06462 0.00036 0.00000 -0.00147 -0.00143 2.06319 A25 2.10665 -0.00115 0.00000 -0.00436 -0.00446 2.10219 A26 2.06082 0.00071 0.00000 0.00246 0.00245 2.06327 A27 1.77393 0.00042 0.00000 0.00529 0.00518 1.77911 A28 1.68030 -0.00038 0.00000 0.00235 0.00241 1.68271 A29 2.07832 -0.00025 0.00000 -0.00252 -0.00248 2.07584 A30 2.07851 0.00001 0.00000 -0.00328 -0.00332 2.07519 A31 1.98850 0.00005 0.00000 -0.00166 -0.00172 1.98678 A32 1.22612 -0.00022 0.00000 -0.01081 -0.01083 1.21529 D1 2.85940 0.00020 0.00000 0.01076 0.01081 2.87021 D2 -0.63318 0.00026 0.00000 0.00757 0.00758 -0.62560 D3 0.30806 -0.00022 0.00000 0.00620 0.00621 0.31427 D4 3.09867 -0.00016 0.00000 0.00300 0.00298 3.10164 D5 -1.60696 -0.00002 0.00000 0.01268 0.01269 -1.59428 D6 1.18364 0.00004 0.00000 0.00949 0.00946 1.19310 D7 -1.64117 0.00014 0.00000 0.02454 0.02452 -1.61665 D8 1.14944 0.00020 0.00000 0.02134 0.02128 1.17073 D9 1.17932 -0.00007 0.00000 -0.01651 -0.01647 1.16284 D10 -2.98385 -0.00007 0.00000 -0.01789 -0.01788 -3.00173 D11 -3.08412 -0.00016 0.00000 -0.01697 -0.01694 -3.10106 D12 -0.96410 -0.00016 0.00000 -0.01834 -0.01835 -0.98245 D13 -0.93574 -0.00029 0.00000 -0.02044 -0.02037 -0.95611 D14 1.18428 -0.00029 0.00000 -0.02181 -0.02178 1.16250 D15 0.79300 -0.00002 0.00000 0.00976 0.00970 0.80270 D16 -3.11948 0.00024 0.00000 0.01715 0.01721 -3.10226 D17 0.60937 -0.00031 0.00000 0.01515 0.01517 0.62455 D18 -1.20730 -0.00012 0.00000 0.01159 0.01165 -1.19565 D19 -0.32897 0.00032 0.00000 0.01407 0.01409 -0.31488 D20 -2.88330 -0.00024 0.00000 0.01207 0.01205 -2.87125 D21 1.58321 -0.00004 0.00000 0.00851 0.00853 1.59174 D22 -1.11448 -0.00050 0.00000 -0.04105 -0.04102 -1.15550 D23 -3.13809 -0.00037 0.00000 -0.03750 -0.03746 3.10764 D24 0.99025 0.00008 0.00000 -0.02783 -0.02783 0.96242 D25 1.03555 -0.00040 0.00000 -0.04531 -0.04529 0.99026 D26 -0.98806 -0.00028 0.00000 -0.04175 -0.04174 -1.02980 D27 3.14028 0.00018 0.00000 -0.03209 -0.03211 3.10818 D28 3.06137 -0.00076 0.00000 -0.05148 -0.05144 3.00992 D29 1.03776 -0.00063 0.00000 -0.04792 -0.04789 0.98987 D30 -1.11708 -0.00018 0.00000 -0.03826 -0.03826 -1.15534 D31 1.57652 0.00009 0.00000 0.01477 0.01478 1.59130 D32 -1.22075 0.00023 0.00000 0.02525 0.02529 -1.19546 D33 -2.88848 -0.00025 0.00000 0.01679 0.01683 -2.87165 D34 0.59743 -0.00010 0.00000 0.02727 0.02734 0.62477 D35 -0.32584 -0.00003 0.00000 0.00914 0.00921 -0.31663 D36 -3.12310 0.00012 0.00000 0.01962 0.01971 -3.10339 D37 1.19583 -0.00041 0.00000 -0.00335 -0.00335 1.19248 D38 3.09437 0.00012 0.00000 0.00630 0.00625 3.10062 D39 -0.61968 -0.00023 0.00000 -0.00832 -0.00829 -0.62797 D40 -1.60217 -0.00020 0.00000 0.00785 0.00790 -1.59427 D41 0.29637 0.00034 0.00000 0.01751 0.01750 0.31387 D42 2.86551 -0.00001 0.00000 0.00288 0.00296 2.86847 D43 -1.53617 -0.00052 0.00000 -0.00357 -0.00347 -1.53964 D44 2.14981 -0.00018 0.00000 0.01082 0.01085 2.16066 Item Value Threshold Converged? Maximum Force 0.001666 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.065568 0.001800 NO RMS Displacement 0.018085 0.001200 NO Predicted change in Energy=-1.421986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405763 -0.154409 -2.026180 2 1 0 1.534298 0.906958 -2.130229 3 1 0 2.311132 -0.717525 -2.171295 4 6 0 0.192746 -0.724037 -2.392433 5 1 0 0.152853 -1.790574 -2.528351 6 6 0 -1.000022 -0.045413 -2.175909 7 1 0 -1.928421 -0.523734 -2.435041 8 1 0 -1.016816 1.022869 -2.288547 9 6 0 -1.125317 -0.064354 -0.160283 10 1 0 -1.248526 -1.126549 -0.057102 11 1 0 -2.033104 0.494456 -0.013815 12 6 0 0.085839 0.509304 0.206783 13 1 0 0.122877 1.575822 0.342991 14 6 0 1.279891 -0.167040 -0.010796 15 1 0 2.206067 0.315530 0.247699 16 1 0 1.300023 -1.234873 0.103966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074173 0.000000 3 H 1.076034 1.801139 0.000000 4 C 1.389254 2.128064 2.129907 0.000000 5 H 2.121083 3.056725 2.436615 1.075902 0.000000 6 C 2.412903 2.707743 3.378683 1.389284 2.121066 7 H 3.379401 3.759017 4.252167 2.131029 2.438296 8 H 2.706235 2.558648 3.757386 2.127325 3.056320 9 C 3.145799 3.449302 4.034846 2.674877 3.197077 10 H 3.444935 4.022078 4.160321 2.773635 2.917509 11 H 4.036886 4.168419 4.999600 3.478068 4.040131 12 C 2.677470 2.778091 3.480272 2.878973 3.574198 13 H 3.201948 2.925117 4.045928 3.574462 4.424718 14 C 2.019351 2.389601 2.456471 2.676626 3.200651 15 H 2.455984 2.540788 2.632446 3.479147 4.044480 16 H 2.390838 3.103861 2.542991 2.778314 2.924705 6 7 8 9 10 6 C 0.000000 7 H 1.076042 0.000000 8 H 1.074335 1.801240 0.000000 9 C 2.019605 2.455713 2.392349 0.000000 10 H 2.391642 2.545630 3.106933 1.074283 0.000000 11 H 2.456291 2.628689 2.546854 1.076010 1.801414 12 C 2.676570 3.479029 2.776016 1.389504 2.127482 13 H 3.199087 4.041463 2.920556 2.121662 3.056735 14 C 3.146508 4.037012 3.446577 2.412036 2.704754 15 H 4.035240 4.999545 4.161712 3.377704 3.755890 16 H 3.450051 4.168348 4.023588 2.705960 2.555930 11 12 13 14 15 11 H 0.000000 12 C 2.130446 0.000000 13 H 2.438219 1.075818 0.000000 14 C 3.378390 1.389440 2.121654 0.000000 15 H 4.250997 2.129458 2.436617 1.075869 0.000000 16 H 3.756885 2.127668 3.056602 1.074171 1.801478 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 0.973083 -1.209667 0.255219 2 1 0 0.818200 -1.284314 1.315544 3 1 0 1.294001 -2.129188 -0.202319 4 6 0 1.412157 -0.003875 -0.277048 5 1 0 1.804699 -0.003747 -1.278785 6 6 0 0.980416 1.203224 0.258323 7 1 0 1.306393 2.122955 -0.195217 8 1 0 0.825454 1.274321 1.319044 9 6 0 -0.971958 1.208815 -0.258408 10 1 0 -0.815786 1.278166 -1.319014 11 1 0 -1.293236 2.130477 0.194492 12 6 0 -1.412898 0.005012 0.277456 13 1 0 -1.805848 0.007715 1.278939 14 6 0 -0.980639 -1.203203 -0.255377 15 1 0 -1.307149 -2.120490 0.202303 16 1 0 -0.827690 -1.277734 -1.315988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904605 4.0356356 2.4721095 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 231.7745465554 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\sds111\AAA- Physical Computational\Part 2\Part B Attempt 2\ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000155 0.001195 -0.001966 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619320355 A.U. after 12 cycles NFock= 12 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 0.000057464 0.000094206 0.000065295 2 1 -0.000116338 0.000044410 -0.000166024 3 1 -0.000022733 0.000002169 -0.000003790 4 6 -0.000083475 -0.000128366 -0.000201978 5 1 0.000013726 0.000021913 0.000024500 6 6 0.000043945 0.000198531 0.000128545 7 1 0.000130551 -0.000094939 -0.000082013 8 1 0.000017267 -0.000052526 0.000027452 9 6 0.000003736 0.000161937 0.000160938 10 1 0.000005945 0.000039978 0.000024694 11 1 0.000004998 0.000010303 0.000011646 12 6 -0.000109269 -0.000324292 -0.000204603 13 1 -0.000002423 0.000001912 -0.000032688 14 6 -0.000064194 0.000115208 0.000161223 15 1 0.000153069 -0.000056640 0.000051584 16 1 -0.000032269 -0.000033804 0.000035220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324292 RMS 0.000103161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201666 RMS 0.000054415 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06756 0.00434 0.01028 0.01296 0.01473 Eigenvalues --- 0.01658 0.02000 0.02342 0.02810 0.03023 Eigenvalues --- 0.03347 0.03774 0.04227 0.04655 0.05754 Eigenvalues --- 0.06043 0.06289 0.06487 0.06638 0.06787 Eigenvalues --- 0.07492 0.07792 0.11049 0.11663 0.13602 Eigenvalues --- 0.13902 0.14698 0.17766 0.32185 0.35634 Eigenvalues --- 0.37344 0.39015 0.39032 0.39707 0.39751 Eigenvalues --- 0.39861 0.40312 0.40397 0.40519 0.43484 Eigenvalues --- 0.47984 0.53724 Eigenvectors required to have negative eigenvalues: R11 R4 D38 R5 D41 1 -0.50285 0.47217 -0.23642 0.21844 -0.20151 R3 R14 D16 R16 R8 1 -0.15567 0.15319 -0.15142 -0.14856 0.14325 RFO step: Lambda0=7.626811196D-10 Lambda=-5.32865984D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00291249 RMS(Int)= 0.00000607 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02989 0.00000 0.00000 0.00024 0.00024 2.03013 R2 2.03341 -0.00002 0.00000 -0.00011 -0.00011 2.03330 R3 2.62531 -0.00001 0.00000 0.00015 0.00015 2.62546 R4 3.81602 0.00006 0.00000 0.00235 0.00235 3.81837 R5 4.64114 0.00000 0.00000 0.00190 0.00190 4.64304 R6 4.80139 0.00010 0.00000 0.01068 0.01068 4.81208 R7 2.03316 -0.00003 0.00000 -0.00014 -0.00014 2.03303 R8 2.62537 -0.00005 0.00000 -0.00003 -0.00003 2.62534 R9 2.03342 -0.00005 0.00000 -0.00011 -0.00011 2.03332 R10 2.03020 -0.00006 0.00000 -0.00023 -0.00023 2.02997 R11 3.81650 0.00006 0.00000 0.00175 0.00176 3.81826 R12 2.03010 -0.00004 0.00000 -0.00006 -0.00006 2.03004 R13 2.03336 0.00000 0.00000 0.00002 0.00002 2.03338 R14 2.62578 -0.00020 0.00000 -0.00057 -0.00057 2.62521 R15 2.03300 0.00000 0.00000 0.00007 0.00007 2.03308 R16 2.62566 -0.00005 0.00000 -0.00018 -0.00018 2.62548 R17 2.03310 0.00008 0.00000 0.00027 0.00027 2.03337 R18 2.02989 0.00004 0.00000 0.00018 0.00018 2.03007 A1 1.98596 0.00002 0.00000 0.00058 0.00058 1.98654 A2 2.07611 -0.00005 0.00000 -0.00199 -0.00199 2.07411 A3 1.68133 0.00004 0.00000 0.00197 0.00197 1.68330 A4 2.07662 -0.00001 0.00000 0.00098 0.00098 2.07760 A5 1.75562 0.00001 0.00000 -0.00059 -0.00059 1.75503 A6 1.52160 -0.00002 0.00000 -0.00284 -0.00284 1.51876 A7 1.77841 0.00002 0.00000 -0.00056 -0.00056 1.77785 A8 2.22315 0.00004 0.00000 -0.00055 -0.00056 2.22260 A9 2.06251 0.00006 0.00000 0.00061 0.00061 2.06312 A10 2.10396 -0.00014 0.00000 -0.00131 -0.00131 2.10265 A11 2.06244 0.00007 0.00000 0.00042 0.00043 2.06286 A12 2.07840 -0.00011 0.00000 -0.00199 -0.00199 2.07641 A13 2.07464 0.00000 0.00000 0.00040 0.00040 2.07504 A14 1.77647 0.00012 0.00000 0.00189 0.00189 1.77836 A15 1.98589 0.00006 0.00000 0.00102 0.00102 1.98691 A16 1.75448 0.00002 0.00000 0.00017 0.00017 1.75465 A17 1.68403 -0.00004 0.00000 -0.00102 -0.00102 1.68301 A18 1.68328 0.00005 0.00000 0.00015 0.00016 1.68344 A19 1.75516 0.00005 0.00000 -0.00091 -0.00091 1.75425 A20 1.77798 -0.00012 0.00000 -0.00045 -0.00045 1.77752 A21 1.98631 -0.00001 0.00000 -0.00003 -0.00003 1.98628 A22 2.07465 -0.00002 0.00000 0.00034 0.00034 2.07499 A23 2.07717 0.00004 0.00000 0.00036 0.00036 2.07753 A24 2.06319 -0.00008 0.00000 -0.00013 -0.00014 2.06306 A25 2.10219 0.00017 0.00000 0.00079 0.00079 2.10298 A26 2.06327 -0.00008 0.00000 -0.00047 -0.00046 2.06281 A27 1.77911 -0.00005 0.00000 -0.00181 -0.00181 1.77730 A28 1.68271 0.00006 0.00000 0.00052 0.00052 1.68323 A29 2.07584 0.00009 0.00000 0.00205 0.00205 2.07789 A30 2.07519 -0.00002 0.00000 -0.00072 -0.00072 2.07447 A31 1.98678 -0.00004 0.00000 -0.00049 -0.00049 1.98629 A32 1.21529 0.00001 0.00000 -0.00203 -0.00204 1.21325 D1 2.87021 -0.00005 0.00000 0.00091 0.00091 2.87112 D2 -0.62560 -0.00006 0.00000 0.00014 0.00014 -0.62545 D3 0.31427 0.00001 0.00000 0.00152 0.00152 0.31579 D4 3.10164 0.00001 0.00000 0.00075 0.00075 3.10239 D5 -1.59428 -0.00001 0.00000 0.00220 0.00220 -1.59208 D6 1.19310 -0.00002 0.00000 0.00143 0.00143 1.19453 D7 -1.61665 0.00001 0.00000 0.00536 0.00536 -1.61128 D8 1.17073 0.00001 0.00000 0.00460 0.00460 1.17533 D9 1.16284 -0.00003 0.00000 -0.00595 -0.00596 1.15689 D10 -3.00173 -0.00005 0.00000 -0.00702 -0.00702 -3.00876 D11 -3.10106 0.00001 0.00000 -0.00497 -0.00497 -3.10603 D12 -0.98245 -0.00001 0.00000 -0.00603 -0.00604 -0.98849 D13 -0.95611 0.00001 0.00000 -0.00433 -0.00433 -0.96044 D14 1.16250 -0.00001 0.00000 -0.00540 -0.00540 1.15710 D15 0.80270 0.00007 0.00000 0.00531 0.00530 0.80801 D16 -3.10226 -0.00007 0.00000 0.00105 0.00105 -3.10122 D17 0.62455 0.00001 0.00000 0.00177 0.00177 0.62632 D18 -1.19565 -0.00001 0.00000 0.00167 0.00167 -1.19398 D19 -0.31488 -0.00008 0.00000 0.00032 0.00032 -0.31456 D20 -2.87125 0.00000 0.00000 0.00104 0.00104 -2.87021 D21 1.59174 -0.00002 0.00000 0.00094 0.00094 1.59268 D22 -1.15550 0.00002 0.00000 -0.00366 -0.00366 -1.15916 D23 3.10764 0.00001 0.00000 -0.00347 -0.00347 3.10417 D24 0.96242 -0.00001 0.00000 -0.00337 -0.00337 0.95905 D25 0.99026 -0.00004 0.00000 -0.00507 -0.00507 0.98518 D26 -1.02980 -0.00006 0.00000 -0.00489 -0.00489 -1.03468 D27 3.10818 -0.00008 0.00000 -0.00478 -0.00478 3.10339 D28 3.00992 0.00001 0.00000 -0.00425 -0.00425 3.00568 D29 0.98987 -0.00001 0.00000 -0.00406 -0.00406 0.98581 D30 -1.15534 -0.00002 0.00000 -0.00396 -0.00396 -1.15930 D31 1.59130 0.00001 0.00000 0.00105 0.00104 1.59235 D32 -1.19546 0.00001 0.00000 0.00055 0.00055 -1.19491 D33 -2.87165 0.00000 0.00000 0.00107 0.00107 -2.87058 D34 0.62477 0.00000 0.00000 0.00058 0.00058 0.62535 D35 -0.31663 0.00001 0.00000 0.00230 0.00230 -0.31433 D36 -3.10339 0.00001 0.00000 0.00180 0.00180 -3.10159 D37 1.19248 0.00005 0.00000 0.00314 0.00314 1.19562 D38 3.10062 -0.00002 0.00000 0.00252 0.00252 3.10313 D39 -0.62797 0.00002 0.00000 0.00391 0.00390 -0.62407 D40 -1.59427 0.00005 0.00000 0.00258 0.00258 -1.59169 D41 0.31387 -0.00002 0.00000 0.00196 0.00196 0.31583 D42 2.86847 0.00002 0.00000 0.00335 0.00334 2.87181 D43 -1.53964 0.00007 0.00000 0.00288 0.00288 -1.53676 D44 2.16066 0.00003 0.00000 0.00170 0.00169 2.16235 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.010462 0.001800 NO RMS Displacement 0.002914 0.001200 NO Predicted change in Energy=-2.664105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405558 -0.152233 -2.026545 2 1 0 1.529762 0.909760 -2.130770 3 1 0 2.312742 -0.712206 -2.172063 4 6 0 0.193750 -0.724380 -2.393180 5 1 0 0.155387 -1.790912 -2.529006 6 6 0 -0.999581 -0.047065 -2.175751 7 1 0 -1.926549 -0.528256 -2.434460 8 1 0 -1.018295 1.020966 -2.289307 9 6 0 -1.125635 -0.062441 -0.159212 10 1 0 -1.251501 -1.124111 -0.054187 11 1 0 -2.032291 0.498782 -0.014921 12 6 0 0.086539 0.509117 0.206630 13 1 0 0.125543 1.575735 0.341811 14 6 0 1.279614 -0.169069 -0.009952 15 1 0 2.207533 0.309993 0.249412 16 1 0 1.296706 -1.237247 0.102961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074299 0.000000 3 H 1.075978 1.801537 0.000000 4 C 1.389335 2.127017 2.130533 0.000000 5 H 2.121477 3.056326 2.438278 1.075831 0.000000 6 C 2.412057 2.704647 3.378448 1.389270 2.121260 7 H 3.377977 3.755823 4.251386 2.129751 2.436739 8 H 2.705643 2.555405 3.756786 2.127457 3.056410 9 C 3.146735 3.447224 4.036856 2.677603 3.200712 10 H 3.448871 4.022966 4.166401 2.778386 2.923814 11 H 4.035996 4.163405 4.999907 3.479584 4.043422 12 C 2.676615 2.776121 3.479338 2.879587 3.574714 13 H 3.198972 2.920447 4.042039 3.574263 4.424567 14 C 2.020592 2.392554 2.457046 2.677171 3.199983 15 H 2.456990 2.546441 2.630495 3.479733 4.042860 16 H 2.392467 3.107009 2.546317 2.776737 2.921713 6 7 8 9 10 6 C 0.000000 7 H 1.075986 0.000000 8 H 1.074214 1.801689 0.000000 9 C 2.020534 2.456665 2.392195 0.000000 10 H 2.392598 2.544884 3.106687 1.074252 0.000000 11 H 2.456344 2.630620 2.544346 1.076018 1.801376 12 C 2.676702 3.479084 2.777111 1.389202 2.127395 13 H 3.199609 4.042962 2.922142 2.121341 3.056506 14 C 3.146474 4.035683 3.448482 2.412234 2.705662 15 H 4.036643 4.999647 4.166118 3.378711 3.756826 16 H 3.447027 4.162998 4.022648 2.704929 2.555554 11 12 13 14 15 11 H 0.000000 12 C 2.130406 0.000000 13 H 2.437894 1.075857 0.000000 14 C 3.378574 1.389343 2.121311 0.000000 15 H 4.252249 2.130750 2.438303 1.076013 0.000000 16 H 3.756316 2.127214 3.056393 1.074264 1.801390 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 0.978250 -1.204996 0.257078 2 1 0 0.823846 -1.275973 1.317851 3 1 0 1.302676 -2.124767 -0.197340 4 6 0 1.412999 0.001393 -0.277591 5 1 0 1.805186 0.001697 -1.279390 6 6 0 0.975664 1.207059 0.256428 7 1 0 1.297895 2.126615 -0.200003 8 1 0 0.821609 1.279431 1.317072 9 6 0 -0.978691 1.205109 -0.256457 10 1 0 -0.825225 1.277706 -1.317209 11 1 0 -1.302211 2.124485 0.199500 12 6 0 -1.412509 -0.001620 0.277855 13 1 0 -1.804059 -0.002519 1.279931 14 6 0 -0.975792 -1.207123 -0.257229 15 1 0 -1.298085 -2.127761 0.197037 16 1 0 -0.821161 -1.277844 -1.317951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910955 4.0329902 2.4715594 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 231.7554118850 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\sds111\AAA- Physical Computational\Part 2\Part B Attempt 2\ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000011 -0.000141 -0.002149 Ang= -0.25 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) = -231.619321953 A.U. after 9 cycles NFock= 9 Conv=0.89D-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 -0.000007532 0.000061067 -0.000029076 2 1 0.000042114 -0.000037605 0.000033237 3 1 -0.000012311 -0.000022067 -0.000033059 4 6 0.000053262 0.000058174 0.000178251 5 1 0.000011900 -0.000010298 0.000016298 6 6 -0.000060543 -0.000143868 -0.000067969 7 1 -0.000042943 0.000072844 -0.000046274 8 1 -0.000001643 0.000005779 0.000007647 9 6 -0.000065828 0.000006676 -0.000080917 10 1 0.000040699 0.000000326 -0.000025697 11 1 0.000047221 0.000013850 0.000072948 12 6 0.000110276 -0.000010734 0.000045339 13 1 -0.000013985 -0.000005508 -0.000014687 14 6 -0.000039288 -0.000049218 -0.000079561 15 1 -0.000065395 0.000051842 0.000021019 16 1 0.000003997 0.000008740 0.000002501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178251 RMS 0.000054216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083129 RMS 0.000028438 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06574 0.00413 0.00981 0.01296 0.01490 Eigenvalues --- 0.01693 0.01987 0.02364 0.02815 0.03089 Eigenvalues --- 0.03373 0.03784 0.04332 0.04726 0.05755 Eigenvalues --- 0.06055 0.06333 0.06495 0.06640 0.06802 Eigenvalues --- 0.07516 0.07769 0.11061 0.11651 0.13599 Eigenvalues --- 0.13913 0.14729 0.17983 0.32194 0.35636 Eigenvalues --- 0.37343 0.39015 0.39033 0.39709 0.39752 Eigenvalues --- 0.39861 0.40315 0.40398 0.40520 0.43500 Eigenvalues --- 0.47994 0.53743 Eigenvectors required to have negative eigenvalues: R11 R4 R5 D38 D41 1 -0.50101 0.47552 0.23325 -0.23160 -0.19593 R3 R14 D16 R16 R8 1 -0.15496 0.15213 -0.14872 -0.14773 0.14340 RFO step: Lambda0=1.089716303D-10 Lambda=-1.22170273D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074414 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03013 -0.00003 0.00000 -0.00015 -0.00015 2.02998 R2 2.03330 0.00001 0.00000 0.00002 0.00002 2.03332 R3 2.62546 -0.00002 0.00000 -0.00009 -0.00009 2.62537 R4 3.81837 -0.00005 0.00000 -0.00028 -0.00028 3.81808 R5 4.64304 0.00000 0.00000 0.00080 0.00080 4.64384 R6 4.81208 -0.00002 0.00000 -0.00024 -0.00024 4.81183 R7 2.03303 0.00001 0.00000 0.00006 0.00006 2.03308 R8 2.62534 0.00003 0.00000 -0.00005 -0.00005 2.62528 R9 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R10 2.02997 0.00000 0.00000 0.00004 0.00004 2.03001 R11 3.81826 0.00000 0.00000 0.00048 0.00048 3.81874 R12 2.03004 -0.00001 0.00000 -0.00005 -0.00005 2.03000 R13 2.03338 -0.00002 0.00000 -0.00006 -0.00006 2.03332 R14 2.62521 0.00002 0.00000 0.00001 0.00001 2.62522 R15 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R16 2.62548 -0.00008 0.00000 -0.00013 -0.00013 2.62535 R17 2.03337 -0.00002 0.00000 -0.00005 -0.00005 2.03332 R18 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03002 A1 1.98654 0.00000 0.00000 -0.00006 -0.00006 1.98649 A2 2.07411 0.00002 0.00000 0.00055 0.00055 2.07466 A3 1.68330 0.00001 0.00000 0.00016 0.00015 1.68346 A4 2.07760 -0.00001 0.00000 -0.00049 -0.00049 2.07711 A5 1.75503 0.00000 0.00000 0.00034 0.00034 1.75537 A6 1.51876 0.00003 0.00000 0.00113 0.00113 1.51989 A7 1.77785 -0.00002 0.00000 -0.00046 -0.00046 1.77739 A8 2.22260 -0.00003 0.00000 -0.00064 -0.00064 2.22196 A9 2.06312 -0.00004 0.00000 -0.00042 -0.00042 2.06269 A10 2.10265 0.00006 0.00000 0.00085 0.00085 2.10351 A11 2.06286 -0.00001 0.00000 -0.00021 -0.00021 2.06265 A12 2.07641 0.00006 0.00000 0.00056 0.00056 2.07697 A13 2.07504 -0.00002 0.00000 -0.00010 -0.00010 2.07494 A14 1.77836 -0.00008 0.00000 -0.00103 -0.00103 1.77732 A15 1.98691 -0.00004 0.00000 -0.00031 -0.00031 1.98660 A16 1.75465 0.00005 0.00000 0.00069 0.00069 1.75534 A17 1.68301 0.00002 0.00000 0.00009 0.00009 1.68310 A18 1.68344 -0.00003 0.00000 -0.00059 -0.00059 1.68285 A19 1.75425 0.00004 0.00000 0.00135 0.00135 1.75561 A20 1.77752 0.00004 0.00000 0.00020 0.00020 1.77773 A21 1.98628 0.00003 0.00000 0.00040 0.00040 1.98667 A22 2.07499 -0.00002 0.00000 -0.00010 -0.00010 2.07488 A23 2.07753 -0.00004 0.00000 -0.00081 -0.00081 2.07672 A24 2.06306 -0.00001 0.00000 -0.00025 -0.00025 2.06281 A25 2.10298 -0.00001 0.00000 0.00021 0.00021 2.10320 A26 2.06281 0.00003 0.00000 0.00002 0.00002 2.06282 A27 1.77730 0.00002 0.00000 0.00032 0.00032 1.77762 A28 1.68323 -0.00001 0.00000 -0.00002 -0.00002 1.68320 A29 2.07789 -0.00006 0.00000 -0.00095 -0.00095 2.07694 A30 2.07447 0.00000 0.00000 0.00011 0.00011 2.07458 A31 1.98629 0.00004 0.00000 0.00033 0.00033 1.98662 A32 1.21325 -0.00001 0.00000 0.00008 0.00008 1.21333 D1 2.87112 0.00001 0.00000 0.00002 0.00002 2.87114 D2 -0.62545 0.00004 0.00000 0.00065 0.00065 -0.62480 D3 0.31579 0.00000 0.00000 0.00002 0.00002 0.31581 D4 3.10239 0.00003 0.00000 0.00066 0.00066 3.10306 D5 -1.59208 0.00001 0.00000 0.00011 0.00011 -1.59196 D6 1.19453 0.00004 0.00000 0.00075 0.00075 1.19528 D7 -1.61128 -0.00001 0.00000 -0.00066 -0.00066 -1.61194 D8 1.17533 0.00002 0.00000 -0.00002 -0.00002 1.17531 D9 1.15689 0.00001 0.00000 0.00129 0.00129 1.15818 D10 -3.00876 0.00002 0.00000 0.00148 0.00148 -3.00727 D11 -3.10603 0.00002 0.00000 0.00135 0.00135 -3.10468 D12 -0.98849 0.00002 0.00000 0.00154 0.00154 -0.98695 D13 -0.96044 0.00000 0.00000 0.00078 0.00078 -0.95966 D14 1.15710 0.00000 0.00000 0.00097 0.00097 1.15807 D15 0.80801 -0.00006 0.00000 -0.00172 -0.00172 0.80629 D16 -3.10122 -0.00004 0.00000 -0.00132 -0.00132 -3.10254 D17 0.62632 -0.00004 0.00000 -0.00150 -0.00150 0.62482 D18 -1.19398 -0.00001 0.00000 -0.00092 -0.00092 -1.19490 D19 -0.31456 -0.00001 0.00000 -0.00073 -0.00073 -0.31528 D20 -2.87021 -0.00001 0.00000 -0.00091 -0.00091 -2.87111 D21 1.59268 0.00002 0.00000 -0.00033 -0.00033 1.59235 D22 -1.15916 -0.00002 0.00000 0.00024 0.00024 -1.15891 D23 3.10417 -0.00005 0.00000 -0.00031 -0.00031 3.10386 D24 0.95905 -0.00004 0.00000 0.00000 0.00000 0.95906 D25 0.98518 0.00004 0.00000 0.00074 0.00074 0.98592 D26 -1.03468 0.00001 0.00000 0.00019 0.00019 -1.03449 D27 3.10339 0.00002 0.00000 0.00050 0.00050 3.10389 D28 3.00568 0.00001 0.00000 0.00059 0.00059 3.00627 D29 0.98581 -0.00001 0.00000 0.00004 0.00004 0.98585 D30 -1.15930 0.00000 0.00000 0.00035 0.00035 -1.15895 D31 1.59235 0.00001 0.00000 0.00012 0.00012 1.59246 D32 -1.19491 0.00000 0.00000 0.00017 0.00017 -1.19474 D33 -2.87058 0.00000 0.00000 -0.00050 -0.00050 -2.87108 D34 0.62535 -0.00002 0.00000 -0.00044 -0.00044 0.62491 D35 -0.31433 -0.00005 0.00000 -0.00133 -0.00133 -0.31566 D36 -3.10159 -0.00006 0.00000 -0.00127 -0.00127 -3.10286 D37 1.19562 -0.00001 0.00000 -0.00059 -0.00059 1.19503 D38 3.10313 0.00002 0.00000 0.00003 0.00003 3.10317 D39 -0.62407 -0.00001 0.00000 -0.00080 -0.00080 -0.62487 D40 -1.59169 -0.00001 0.00000 -0.00048 -0.00048 -1.59217 D41 0.31583 0.00001 0.00000 0.00014 0.00014 0.31597 D42 2.87181 -0.00001 0.00000 -0.00069 -0.00069 2.87112 D43 -1.53676 -0.00003 0.00000 -0.00100 -0.00100 -1.53776 D44 2.16235 0.00000 0.00000 -0.00015 -0.00016 2.16220 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002894 0.001800 NO RMS Displacement 0.000744 0.001200 YES Predicted change in Energy=-6.108134D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405711 -0.152400 -2.026621 2 1 0 1.530857 0.909372 -2.131151 3 1 0 2.312345 -0.713215 -2.172406 4 6 0 0.193582 -0.724193 -2.392566 5 1 0 0.155171 -1.790831 -2.527780 6 6 0 -0.999913 -0.046881 -2.176213 7 1 0 -1.926960 -0.527557 -2.435617 8 1 0 -1.018359 1.021193 -2.289597 9 6 0 -1.125655 -0.062721 -0.159402 10 1 0 -1.251125 -1.124496 -0.055211 11 1 0 -2.032000 0.498500 -0.013389 12 6 0 0.086466 0.508831 0.206646 13 1 0 0.125089 1.575408 0.342203 14 6 0 1.279714 -0.168837 -0.010178 15 1 0 2.206927 0.311213 0.249781 16 1 0 1.297437 -1.236957 0.102961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074220 0.000000 3 H 1.075989 1.801448 0.000000 4 C 1.389288 2.127247 2.130199 0.000000 5 H 2.121194 3.056293 2.437406 1.075860 0.000000 6 C 2.412579 2.705781 3.378619 1.389241 2.121127 7 H 3.378567 3.756856 4.251524 2.130074 2.437134 8 H 2.706029 2.556583 3.757059 2.127387 3.056367 9 C 3.146801 3.448161 4.036727 2.676742 3.199389 10 H 3.448218 4.023130 4.165332 2.776805 2.921518 11 H 4.036661 4.165056 5.000295 3.479752 4.043132 12 C 2.676774 2.777048 3.479630 2.878841 3.573549 13 H 3.199475 2.921860 4.042913 3.573768 4.423717 14 C 2.020442 2.392516 2.457215 2.676541 3.199028 15 H 2.457415 2.546311 2.632025 3.479600 4.042664 16 H 2.392302 3.106843 2.545907 2.776523 2.921018 6 7 8 9 10 6 C 0.000000 7 H 1.075991 0.000000 8 H 1.074233 1.801528 0.000000 9 C 2.020788 2.457502 2.392511 0.000000 10 H 2.392282 2.545471 3.106548 1.074228 0.000000 11 H 2.457733 2.632683 2.545938 1.075989 1.801564 12 C 2.677135 3.479877 2.777478 1.389208 2.127317 13 H 3.199979 4.043471 2.922499 2.121187 3.056368 14 C 3.146947 4.036607 3.448632 2.412328 2.705634 15 H 4.037016 5.000392 4.165931 3.378366 3.756648 16 H 3.448004 4.164657 4.023244 2.705372 2.555941 11 12 13 14 15 11 H 0.000000 12 C 2.129888 0.000000 13 H 2.437050 1.075850 0.000000 14 C 3.378283 1.389276 2.121255 0.000000 15 H 4.251216 2.130086 2.437371 1.075988 0.000000 16 H 3.756395 2.127200 3.056311 1.074242 1.801544 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 0.976353 -1.206812 0.256877 2 1 0 0.822314 -1.278457 1.317579 3 1 0 1.299653 -2.126596 -0.198343 4 6 0 1.412292 -0.000857 -0.277677 5 1 0 1.803828 -0.001204 -1.279762 6 6 0 0.978039 1.205767 0.256621 7 1 0 1.302304 2.124927 -0.199179 8 1 0 0.824028 1.278125 1.317291 9 6 0 -0.976490 1.206713 -0.256603 10 1 0 -0.822139 1.278701 -1.317244 11 1 0 -1.300097 2.126213 0.198973 12 6 0 -1.412471 0.000749 0.277693 13 1 0 -1.804314 0.000862 1.279648 14 6 0 -0.977687 -1.205615 -0.256850 15 1 0 -1.302325 -2.125002 0.198219 16 1 0 -0.823462 -1.277239 -1.317548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904506 4.0335842 2.4715331 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 231.7562935525 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\sds111\AAA- Physical Computational\Part 2\Part B Attempt 2\ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000031 0.000832 Ang= 0.10 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) = -231.619322404 A.U. after 9 cycles NFock= 9 Conv=0.80D-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 -0.000027089 0.000017295 0.000064207 2 1 0.000005796 0.000020834 0.000009521 3 1 -0.000005490 -0.000009219 0.000004718 4 6 -0.000041388 -0.000037209 -0.000056651 5 1 0.000002649 0.000001243 -0.000005047 6 6 0.000066853 -0.000010167 -0.000005805 7 1 -0.000003203 0.000008136 0.000010951 8 1 0.000008327 0.000002079 0.000005147 9 6 -0.000004435 0.000036619 0.000064807 10 1 -0.000001887 -0.000000937 0.000005673 11 1 -0.000027012 -0.000023484 -0.000037582 12 6 -0.000021585 0.000010159 -0.000014641 13 1 -0.000000154 -0.000001070 0.000008021 14 6 0.000013928 -0.000005466 -0.000035244 15 1 0.000015007 -0.000009845 -0.000020459 16 1 0.000019683 0.000001032 0.000002384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066853 RMS 0.000024510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038268 RMS 0.000013300 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 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06508 0.00244 0.00986 0.01295 0.01485 Eigenvalues --- 0.01702 0.02028 0.02376 0.02810 0.03158 Eigenvalues --- 0.03559 0.03811 0.04425 0.04975 0.05717 Eigenvalues --- 0.06123 0.06442 0.06539 0.06667 0.06802 Eigenvalues --- 0.07504 0.07781 0.11054 0.11645 0.13619 Eigenvalues --- 0.13915 0.14926 0.18212 0.32281 0.35653 Eigenvalues --- 0.37371 0.39015 0.39033 0.39710 0.39753 Eigenvalues --- 0.39862 0.40318 0.40398 0.40520 0.43536 Eigenvalues --- 0.47995 0.53752 Eigenvectors required to have negative eigenvalues: R11 R4 D38 R5 D41 1 -0.51464 0.46887 -0.23246 0.21917 -0.19512 R3 R14 R16 R8 D43 1 -0.15333 0.15224 -0.14726 0.14617 0.13908 RFO step: Lambda0=2.681301216D-08 Lambda=-2.48852328D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074221 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00002 0.00000 0.00006 0.00006 2.03005 R2 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R3 2.62537 0.00001 0.00000 -0.00005 -0.00005 2.62533 R4 3.81808 -0.00002 0.00000 0.00021 0.00021 3.81829 R5 4.64384 -0.00001 0.00000 -0.00035 -0.00035 4.64349 R6 4.81183 -0.00001 0.00000 -0.00228 -0.00228 4.80955 R7 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R8 2.62528 -0.00004 0.00000 0.00003 0.00003 2.62532 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R10 2.03001 0.00000 0.00000 0.00001 0.00001 2.03001 R11 3.81874 0.00001 0.00000 -0.00074 -0.00074 3.81800 R12 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R13 2.03332 0.00001 0.00000 0.00001 0.00001 2.03334 R14 2.62522 0.00001 0.00000 0.00012 0.00012 2.62535 R15 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R16 2.62535 0.00004 0.00000 -0.00002 -0.00002 2.62533 R17 2.03332 0.00001 0.00000 0.00002 0.00002 2.03335 R18 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 1.98649 0.00000 0.00000 0.00004 0.00004 1.98653 A2 2.07466 0.00000 0.00000 0.00031 0.00031 2.07498 A3 1.68346 -0.00001 0.00000 -0.00059 -0.00059 1.68286 A4 2.07711 -0.00001 0.00000 -0.00029 -0.00029 2.07682 A5 1.75537 -0.00001 0.00000 0.00001 0.00001 1.75538 A6 1.51989 -0.00001 0.00000 0.00037 0.00037 1.52026 A7 1.77739 0.00002 0.00000 0.00044 0.00044 1.77783 A8 2.22196 0.00003 0.00000 0.00049 0.00049 2.22246 A9 2.06269 0.00001 0.00000 0.00013 0.00013 2.06282 A10 2.10351 -0.00004 0.00000 -0.00036 -0.00036 2.10314 A11 2.06265 0.00002 0.00000 0.00017 0.00017 2.06283 A12 2.07697 -0.00001 0.00000 0.00011 0.00011 2.07708 A13 2.07494 0.00000 0.00000 -0.00015 -0.00015 2.07479 A14 1.77732 0.00004 0.00000 0.00025 0.00025 1.77757 A15 1.98660 0.00000 0.00000 -0.00009 -0.00009 1.98651 A16 1.75534 -0.00002 0.00000 0.00004 0.00004 1.75538 A17 1.68310 -0.00002 0.00000 -0.00008 -0.00008 1.68302 A18 1.68285 0.00000 0.00000 0.00030 0.00030 1.68315 A19 1.75561 -0.00001 0.00000 -0.00052 -0.00052 1.75509 A20 1.77773 -0.00003 0.00000 -0.00030 -0.00030 1.77743 A21 1.98667 -0.00001 0.00000 -0.00025 -0.00025 1.98643 A22 2.07488 0.00000 0.00000 -0.00011 -0.00011 2.07477 A23 2.07672 0.00002 0.00000 0.00064 0.00064 2.07735 A24 2.06281 0.00000 0.00000 0.00004 0.00004 2.06285 A25 2.10320 0.00001 0.00000 0.00004 0.00003 2.10323 A26 2.06282 -0.00001 0.00000 -0.00004 -0.00004 2.06278 A27 1.77762 -0.00001 0.00000 0.00005 0.00004 1.77767 A28 1.68320 0.00000 0.00000 -0.00018 -0.00018 1.68303 A29 2.07694 0.00001 0.00000 0.00006 0.00006 2.07700 A30 2.07458 0.00001 0.00000 0.00046 0.00046 2.07504 A31 1.98662 -0.00002 0.00000 -0.00026 -0.00026 1.98636 A32 1.21333 0.00000 0.00000 0.00063 0.00063 1.21396 D1 2.87114 -0.00001 0.00000 -0.00035 -0.00035 2.87078 D2 -0.62480 -0.00001 0.00000 -0.00051 -0.00051 -0.62531 D3 0.31581 0.00000 0.00000 -0.00049 -0.00049 0.31532 D4 3.10306 0.00000 0.00000 -0.00065 -0.00065 3.10240 D5 -1.59196 0.00000 0.00000 -0.00067 -0.00067 -1.59264 D6 1.19528 0.00000 0.00000 -0.00084 -0.00084 1.19445 D7 -1.61194 0.00001 0.00000 -0.00119 -0.00119 -1.61313 D8 1.17531 0.00000 0.00000 -0.00135 -0.00135 1.17395 D9 1.15818 0.00000 0.00000 0.00115 0.00115 1.15933 D10 -3.00727 0.00001 0.00000 0.00159 0.00159 -3.00568 D11 -3.10468 0.00000 0.00000 0.00104 0.00104 -3.10364 D12 -0.98695 0.00001 0.00000 0.00148 0.00148 -0.98547 D13 -0.95966 -0.00001 0.00000 0.00089 0.00089 -0.95877 D14 1.15807 0.00000 0.00000 0.00133 0.00133 1.15940 D15 0.80629 0.00001 0.00000 -0.00066 -0.00066 0.80564 D16 -3.10254 0.00001 0.00000 -0.00043 -0.00043 -3.10297 D17 0.62482 0.00001 0.00000 -0.00017 -0.00017 0.62464 D18 -1.19490 0.00001 0.00000 -0.00017 -0.00017 -1.19508 D19 -0.31528 0.00000 0.00000 -0.00060 -0.00060 -0.31588 D20 -2.87111 0.00000 0.00000 -0.00034 -0.00034 -2.87146 D21 1.59235 0.00000 0.00000 -0.00034 -0.00034 1.59201 D22 -1.15891 0.00001 0.00000 0.00118 0.00118 -1.15773 D23 3.10386 0.00002 0.00000 0.00147 0.00147 3.10533 D24 0.95906 0.00001 0.00000 0.00108 0.00108 0.96013 D25 0.98592 0.00001 0.00000 0.00141 0.00141 0.98733 D26 -1.03449 0.00002 0.00000 0.00169 0.00169 -1.03280 D27 3.10389 0.00001 0.00000 0.00130 0.00130 3.10519 D28 3.00627 0.00000 0.00000 0.00130 0.00130 3.00757 D29 0.98585 0.00002 0.00000 0.00159 0.00159 0.98744 D30 -1.15895 0.00000 0.00000 0.00120 0.00120 -1.15775 D31 1.59246 0.00001 0.00000 -0.00043 -0.00043 1.59203 D32 -1.19474 0.00001 0.00000 -0.00052 -0.00052 -1.19526 D33 -2.87108 0.00000 0.00000 -0.00030 -0.00030 -2.87138 D34 0.62491 0.00001 0.00000 -0.00039 -0.00039 0.62452 D35 -0.31566 0.00003 0.00000 0.00013 0.00013 -0.31553 D36 -3.10286 0.00003 0.00000 0.00004 0.00004 -3.10282 D37 1.19503 0.00000 0.00000 -0.00041 -0.00041 1.19462 D38 3.10317 0.00000 0.00000 -0.00076 -0.00076 3.10240 D39 -0.62487 0.00000 0.00000 -0.00038 -0.00038 -0.62525 D40 -1.59217 0.00001 0.00000 -0.00051 -0.00051 -1.59268 D41 0.31597 0.00000 0.00000 -0.00087 -0.00087 0.31510 D42 2.87112 0.00001 0.00000 -0.00049 -0.00049 2.87063 D43 -1.53776 0.00002 0.00000 -0.00004 -0.00004 -1.53780 D44 2.16220 0.00001 0.00000 -0.00063 -0.00063 2.16157 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002444 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-1.110063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405582 -0.152948 -2.026618 2 1 0 1.531429 0.908786 -2.131049 3 1 0 2.311880 -0.714368 -2.172223 4 6 0 0.193341 -0.724326 -2.392746 5 1 0 0.154533 -1.790896 -2.528281 6 6 0 -0.999763 -0.046457 -2.175864 7 1 0 -1.927155 -0.526264 -2.435637 8 1 0 -1.017463 1.021694 -2.288659 9 6 0 -1.125709 -0.063160 -0.159465 10 1 0 -1.250568 -1.125033 -0.055382 11 1 0 -2.032630 0.497260 -0.013900 12 6 0 0.086244 0.508921 0.206565 13 1 0 0.124496 1.575526 0.342017 14 6 0 1.279760 -0.168316 -0.010044 15 1 0 2.206848 0.312382 0.249216 16 1 0 1.298459 -1.236370 0.103529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074254 0.000000 3 H 1.075998 1.801508 0.000000 4 C 1.389262 2.127444 2.130009 0.000000 5 H 2.121241 3.056456 2.437178 1.075848 0.000000 6 C 2.412322 2.705814 3.378328 1.389259 2.121241 7 H 3.378431 3.756853 4.251375 2.130158 2.437479 8 H 2.705475 2.556254 3.756594 2.127314 3.056412 9 C 3.146705 3.448507 4.036371 2.676673 3.199278 10 H 3.447586 4.022974 4.164217 2.776456 2.921115 11 H 4.036719 4.165836 5.000117 3.479386 4.042456 12 C 2.676907 2.777210 3.479732 2.879026 3.573963 13 H 3.199880 2.922338 4.043472 3.573932 4.424061 14 C 2.020554 2.392102 2.457329 2.677074 3.200066 15 H 2.457231 2.545104 2.632227 3.479790 4.043547 16 H 2.392238 3.106334 2.545301 2.777564 2.922754 6 7 8 9 10 6 C 0.000000 7 H 1.075989 0.000000 8 H 1.074236 1.801476 0.000000 9 C 2.020398 2.457182 2.392089 0.000000 10 H 2.392211 2.545959 3.106493 1.074243 0.000000 11 H 2.456935 2.631261 2.545609 1.075995 1.801437 12 C 2.676532 3.479456 2.776193 1.389275 2.127320 13 H 3.199142 4.042543 2.920831 2.121270 3.056428 14 C 3.146721 4.036822 3.447527 2.412398 2.705536 15 H 4.036351 5.000174 4.164146 3.378459 3.756683 16 H 3.448673 4.166077 4.023047 2.705952 2.556401 11 12 13 14 15 11 H 0.000000 12 C 2.130344 0.000000 13 H 2.437730 1.075851 0.000000 14 C 3.378599 1.389263 2.121218 0.000000 15 H 4.251656 2.130119 2.437280 1.076001 0.000000 16 H 3.757048 2.127469 3.056440 1.074239 1.801396 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 0.976852 -1.206445 0.256455 2 1 0 0.822671 -1.278848 1.317119 3 1 0 1.300451 -2.125828 -0.199384 4 6 0 1.412534 -0.000209 -0.277610 5 1 0 1.804452 -0.000010 -1.279532 6 6 0 0.977211 1.205877 0.257079 7 1 0 1.301358 2.125547 -0.197772 8 1 0 0.822511 1.277406 1.317708 9 6 0 -0.976663 1.206394 -0.257100 10 1 0 -0.822062 1.277828 -1.317758 11 1 0 -1.300008 2.126356 0.197743 12 6 0 -1.412439 0.000482 0.277653 13 1 0 -1.804311 0.000845 1.279597 14 6 0 -0.977515 -1.206004 -0.256467 15 1 0 -1.301399 -2.125299 0.199353 16 1 0 -0.823542 -1.278572 -1.317134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906348 4.0337086 2.4716193 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 231.7588564348 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\sds111\AAA- Physical Computational\Part 2\Part B Attempt 2\ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000039 -0.000162 Ang= -0.02 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) = -231.619322407 A.U. after 9 cycles NFock= 9 Conv=0.28D-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 0.000020927 -0.000007592 -0.000015466 2 1 -0.000017856 -0.000015414 -0.000012606 3 1 0.000011945 0.000016744 0.000010111 4 6 0.000014850 0.000025962 0.000021962 5 1 -0.000000460 0.000000492 -0.000005133 6 6 -0.000019738 0.000003133 0.000007177 7 1 -0.000004481 -0.000002349 0.000007008 8 1 0.000002298 -0.000001618 -0.000021770 9 6 -0.000000971 -0.000023950 -0.000043896 10 1 0.000005062 0.000002700 0.000014766 11 1 0.000020184 0.000017235 0.000018116 12 6 -0.000003237 -0.000012715 0.000030045 13 1 -0.000004690 -0.000000300 -0.000005859 14 6 0.000014073 -0.000004472 -0.000002917 15 1 -0.000005253 0.000002655 -0.000001202 16 1 -0.000032652 -0.000000512 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043896 RMS 0.000014883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020994 RMS 0.000008306 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 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06388 0.00323 0.00969 0.01277 0.01470 Eigenvalues --- 0.01673 0.02146 0.02342 0.02835 0.03164 Eigenvalues --- 0.03565 0.03821 0.04488 0.04967 0.05688 Eigenvalues --- 0.06169 0.06449 0.06542 0.06667 0.06801 Eigenvalues --- 0.07496 0.07754 0.11051 0.11639 0.13621 Eigenvalues --- 0.13913 0.14985 0.18105 0.32299 0.35654 Eigenvalues --- 0.37374 0.39016 0.39033 0.39710 0.39753 Eigenvalues --- 0.39862 0.40318 0.40398 0.40521 0.43546 Eigenvalues --- 0.47996 0.53760 Eigenvectors required to have negative eigenvalues: R11 R4 D38 R5 D41 1 0.51401 -0.47092 0.23530 -0.22071 0.19562 R3 R14 R16 R8 D43 1 0.15316 -0.15150 0.14634 -0.14612 -0.13708 RFO step: Lambda0=1.374954386D-09 Lambda=-1.40824507D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044880 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.62533 0.00000 0.00000 0.00001 0.00001 2.62533 R4 3.81829 0.00000 0.00000 -0.00014 -0.00014 3.81816 R5 4.64349 -0.00001 0.00000 -0.00017 -0.00017 4.64332 R6 4.80955 0.00001 0.00000 0.00094 0.00094 4.81049 R7 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R8 2.62532 0.00001 0.00000 0.00001 0.00001 2.62533 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R10 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R11 3.81800 0.00000 0.00000 0.00013 0.00013 3.81813 R12 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R13 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R14 2.62535 -0.00002 0.00000 -0.00002 -0.00002 2.62532 R15 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R16 2.62533 -0.00001 0.00000 0.00000 0.00000 2.62533 R17 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R18 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A2 2.07498 -0.00001 0.00000 -0.00022 -0.00022 2.07476 A3 1.68286 0.00001 0.00000 0.00027 0.00027 1.68313 A4 2.07682 0.00002 0.00000 0.00026 0.00026 2.07708 A5 1.75538 0.00000 0.00000 -0.00011 -0.00011 1.75527 A6 1.52026 0.00000 0.00000 -0.00043 -0.00043 1.51983 A7 1.77783 -0.00001 0.00000 -0.00020 -0.00020 1.77763 A8 2.22246 -0.00001 0.00000 -0.00017 -0.00017 2.22229 A9 2.06282 -0.00001 0.00000 -0.00001 -0.00001 2.06281 A10 2.10314 0.00001 0.00000 0.00005 0.00005 2.10319 A11 2.06283 -0.00001 0.00000 -0.00002 -0.00002 2.06280 A12 2.07708 0.00001 0.00000 0.00002 0.00002 2.07710 A13 2.07479 -0.00001 0.00000 -0.00005 -0.00005 2.07474 A14 1.77757 -0.00001 0.00000 0.00002 0.00002 1.77759 A15 1.98651 0.00000 0.00000 0.00001 0.00001 1.98652 A16 1.75538 0.00000 0.00000 -0.00012 -0.00012 1.75525 A17 1.68302 0.00002 0.00000 0.00015 0.00015 1.68317 A18 1.68315 0.00001 0.00000 0.00004 0.00004 1.68319 A19 1.75509 0.00001 0.00000 0.00018 0.00018 1.75527 A20 1.77743 0.00001 0.00000 0.00021 0.00021 1.77764 A21 1.98643 0.00001 0.00000 0.00010 0.00010 1.98653 A22 2.07477 -0.00001 0.00000 -0.00006 -0.00006 2.07471 A23 2.07735 -0.00002 0.00000 -0.00028 -0.00028 2.07708 A24 2.06285 0.00000 0.00000 -0.00001 -0.00001 2.06284 A25 2.10323 0.00000 0.00000 -0.00010 -0.00010 2.10313 A26 2.06278 0.00001 0.00000 0.00005 0.00005 2.06283 A27 1.77767 0.00001 0.00000 -0.00003 -0.00003 1.77764 A28 1.68303 0.00000 0.00000 0.00013 0.00013 1.68315 A29 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A30 2.07504 -0.00001 0.00000 -0.00028 -0.00028 2.07476 A31 1.98636 0.00001 0.00000 0.00016 0.00016 1.98652 A32 1.21396 0.00000 0.00000 -0.00027 -0.00027 1.21370 D1 2.87078 0.00000 0.00000 0.00024 0.00024 2.87102 D2 -0.62531 0.00000 0.00000 0.00026 0.00026 -0.62505 D3 0.31532 0.00000 0.00000 0.00020 0.00020 0.31552 D4 3.10240 0.00000 0.00000 0.00023 0.00023 3.10263 D5 -1.59264 0.00000 0.00000 0.00035 0.00035 -1.59228 D6 1.19445 0.00000 0.00000 0.00038 0.00038 1.19483 D7 -1.61313 0.00000 0.00000 0.00074 0.00074 -1.61239 D8 1.17395 0.00000 0.00000 0.00077 0.00077 1.17472 D9 1.15933 -0.00001 0.00000 -0.00085 -0.00085 1.15848 D10 -3.00568 -0.00002 0.00000 -0.00111 -0.00111 -3.00680 D11 -3.10364 -0.00001 0.00000 -0.00082 -0.00082 -3.10446 D12 -0.98547 -0.00002 0.00000 -0.00108 -0.00108 -0.98655 D13 -0.95877 0.00000 0.00000 -0.00066 -0.00066 -0.95942 D14 1.15940 -0.00001 0.00000 -0.00091 -0.00091 1.15849 D15 0.80564 0.00000 0.00000 0.00063 0.00063 0.80626 D16 -3.10297 0.00000 0.00000 0.00033 0.00033 -3.10263 D17 0.62464 0.00001 0.00000 0.00038 0.00038 0.62503 D18 -1.19508 0.00000 0.00000 0.00020 0.00020 -1.19487 D19 -0.31588 0.00000 0.00000 0.00036 0.00036 -0.31552 D20 -2.87146 0.00001 0.00000 0.00041 0.00041 -2.87105 D21 1.59201 0.00000 0.00000 0.00023 0.00023 1.59224 D22 -1.15773 0.00000 0.00000 -0.00060 -0.00060 -1.15833 D23 3.10533 -0.00002 0.00000 -0.00075 -0.00075 3.10458 D24 0.96013 0.00000 0.00000 -0.00060 -0.00060 0.95954 D25 0.98733 0.00000 0.00000 -0.00062 -0.00062 0.98670 D26 -1.03280 -0.00001 0.00000 -0.00077 -0.00077 -1.03357 D27 3.10519 0.00000 0.00000 -0.00062 -0.00062 3.10457 D28 3.00757 0.00000 0.00000 -0.00060 -0.00060 3.00697 D29 0.98744 -0.00001 0.00000 -0.00075 -0.00075 0.98669 D30 -1.15775 0.00000 0.00000 -0.00059 -0.00059 -1.15835 D31 1.59203 0.00000 0.00000 0.00019 0.00019 1.59222 D32 -1.19526 0.00000 0.00000 0.00036 0.00036 -1.19490 D33 -2.87138 0.00001 0.00000 0.00035 0.00035 -2.87103 D34 0.62452 0.00001 0.00000 0.00051 0.00051 0.62503 D35 -0.31553 -0.00001 0.00000 -0.00006 -0.00006 -0.31559 D36 -3.10282 -0.00001 0.00000 0.00011 0.00011 -3.10271 D37 1.19462 0.00000 0.00000 0.00022 0.00022 1.19484 D38 3.10240 0.00000 0.00000 0.00021 0.00021 3.10261 D39 -0.62525 0.00000 0.00000 0.00018 0.00018 -0.62507 D40 -1.59268 0.00000 0.00000 0.00040 0.00040 -1.59228 D41 0.31510 0.00000 0.00000 0.00038 0.00038 0.31549 D42 2.87063 0.00000 0.00000 0.00036 0.00036 2.87099 D43 -1.53780 -0.00001 0.00000 0.00020 0.00020 -1.53759 D44 2.16157 0.00000 0.00000 0.00037 0.00037 2.16194 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001545 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-6.972493D-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(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0206 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R6 R(2,15) 2.5451 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R9 R(6,7) 1.076 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,9) 2.0204 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,11) 1.076 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8196 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8874 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.421 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9932 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5758 -DE/DX = 0.0 ! ! A6 A(3,1,15) 87.1043 -DE/DX = 0.0 ! ! A7 A(4,1,14) 101.8622 -DE/DX = 0.0 ! ! A8 A(4,1,15) 127.3373 -DE/DX = 0.0 ! ! A9 A(1,4,5) 118.191 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.5011 -DE/DX = 0.0 ! ! A11 A(5,4,6) 118.1912 -DE/DX = 0.0 ! ! A12 A(4,6,7) 119.008 -DE/DX = 0.0 ! ! A13 A(4,6,8) 118.877 -DE/DX = 0.0 ! ! A14 A(4,6,9) 101.8474 -DE/DX = 0.0 ! ! A15 A(7,6,8) 113.8188 -DE/DX = 0.0 ! ! A16 A(7,6,9) 100.5757 -DE/DX = 0.0 ! ! A17 A(8,6,9) 96.4298 -DE/DX = 0.0 ! ! A18 A(6,9,10) 96.4372 -DE/DX = 0.0 ! ! A19 A(6,9,11) 100.5593 -DE/DX = 0.0 ! ! A20 A(6,9,12) 101.839 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8139 -DE/DX = 0.0 ! ! A22 A(10,9,12) 118.8756 -DE/DX = 0.0 ! ! A23 A(11,9,12) 119.0237 -DE/DX = 0.0 ! ! A24 A(9,12,13) 118.1924 -DE/DX = 0.0 ! ! A25 A(9,12,14) 120.5063 -DE/DX = 0.0 ! ! A26 A(13,12,14) 118.1885 -DE/DX = 0.0 ! ! A27 A(1,14,12) 101.8528 -DE/DX = 0.0 ! ! A28 A(1,14,16) 96.4302 -DE/DX = 0.0 ! ! A29 A(12,14,15) 119.0032 -DE/DX = 0.0 ! ! A30 A(12,14,16) 118.8909 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.8098 -DE/DX = 0.0 ! ! A32 A(2,15,14) 69.555 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4838 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8279 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0664 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7547 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -91.2514 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 68.4369 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) -92.4258 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) 67.2625 -DE/DX = 0.0 ! ! D9 D(2,1,14,12) 66.4248 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -172.2129 -DE/DX = 0.0 ! ! D11 D(3,1,14,12) -177.8253 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -56.4631 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9333 -DE/DX = 0.0 ! ! D14 D(4,1,14,16) 66.429 -DE/DX = 0.0 ! ! D15 D(14,2,15,1) 46.1595 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.787 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.7895 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -68.4728 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0988 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.5223 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 91.2154 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -66.3331 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 177.9223 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 55.0117 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 56.5696 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -59.175 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 177.9144 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 172.3208 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 56.5763 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -66.3344 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 91.2166 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -68.4833 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -164.5179 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 35.7823 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -18.0786 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -177.7784 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 68.4469 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 177.7547 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -35.8244 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -91.2538 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 18.0541 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 164.475 -DE/DX = 0.0 ! ! D43 D(12,14,15,2) -88.1093 -DE/DX = 0.0 ! ! D44 D(16,14,15,2) 123.8488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405582 -0.152948 -2.026618 2 1 0 1.531429 0.908786 -2.131049 3 1 0 2.311880 -0.714368 -2.172223 4 6 0 0.193341 -0.724326 -2.392746 5 1 0 0.154533 -1.790896 -2.528281 6 6 0 -0.999763 -0.046457 -2.175864 7 1 0 -1.927155 -0.526264 -2.435637 8 1 0 -1.017463 1.021694 -2.288659 9 6 0 -1.125709 -0.063160 -0.159465 10 1 0 -1.250568 -1.125033 -0.055382 11 1 0 -2.032630 0.497260 -0.013900 12 6 0 0.086244 0.508921 0.206565 13 1 0 0.124496 1.575526 0.342017 14 6 0 1.279760 -0.168316 -0.010044 15 1 0 2.206848 0.312382 0.249216 16 1 0 1.298459 -1.236370 0.103529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074254 0.000000 3 H 1.075998 1.801508 0.000000 4 C 1.389262 2.127444 2.130009 0.000000 5 H 2.121241 3.056456 2.437178 1.075848 0.000000 6 C 2.412322 2.705814 3.378328 1.389259 2.121241 7 H 3.378431 3.756853 4.251375 2.130158 2.437479 8 H 2.705475 2.556254 3.756594 2.127314 3.056412 9 C 3.146705 3.448507 4.036371 2.676673 3.199278 10 H 3.447586 4.022974 4.164217 2.776456 2.921115 11 H 4.036719 4.165836 5.000117 3.479386 4.042456 12 C 2.676907 2.777210 3.479732 2.879026 3.573963 13 H 3.199880 2.922338 4.043472 3.573932 4.424061 14 C 2.020554 2.392102 2.457329 2.677074 3.200066 15 H 2.457231 2.545104 2.632227 3.479790 4.043547 16 H 2.392238 3.106334 2.545301 2.777564 2.922754 6 7 8 9 10 6 C 0.000000 7 H 1.075989 0.000000 8 H 1.074236 1.801476 0.000000 9 C 2.020398 2.457182 2.392089 0.000000 10 H 2.392211 2.545959 3.106493 1.074243 0.000000 11 H 2.456935 2.631261 2.545609 1.075995 1.801437 12 C 2.676532 3.479456 2.776193 1.389275 2.127320 13 H 3.199142 4.042543 2.920831 2.121270 3.056428 14 C 3.146721 4.036822 3.447527 2.412398 2.705536 15 H 4.036351 5.000174 4.164146 3.378459 3.756683 16 H 3.448673 4.166077 4.023047 2.705952 2.556401 11 12 13 14 15 11 H 0.000000 12 C 2.130344 0.000000 13 H 2.437730 1.075851 0.000000 14 C 3.378599 1.389263 2.121218 0.000000 15 H 4.251656 2.130119 2.437280 1.076001 0.000000 16 H 3.757048 2.127469 3.056440 1.074239 1.801396 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 0.976852 -1.206445 0.256455 2 1 0 0.822671 -1.278848 1.317119 3 1 0 1.300451 -2.125828 -0.199384 4 6 0 1.412534 -0.000209 -0.277610 5 1 0 1.804452 -0.000010 -1.279532 6 6 0 0.977211 1.205877 0.257079 7 1 0 1.301358 2.125547 -0.197772 8 1 0 0.822511 1.277406 1.317708 9 6 0 -0.976663 1.206394 -0.257100 10 1 0 -0.822062 1.277828 -1.317758 11 1 0 -1.300008 2.126356 0.197743 12 6 0 -1.412439 0.000482 0.277653 13 1 0 -1.804311 0.000845 1.279597 14 6 0 -0.977515 -1.206004 -0.256467 15 1 0 -1.301399 -2.125299 0.199353 16 1 0 -0.823542 -1.278572 -1.317134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906348 4.0337086 2.4716193 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50793 -0.50752 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14415 0.20676 0.28002 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57358 0.88001 0.88841 0.89372 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98265 1.06954 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09163 1.12135 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40631 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48850 1.61267 1.62741 1.67682 Alpha virt. eigenvalues -- 1.77721 1.95839 2.00058 2.28243 2.30804 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373085 0.397087 0.387645 0.438489 -0.042375 -0.112854 2 H 0.397087 0.474369 -0.024079 -0.049703 0.002273 0.000553 3 H 0.387645 -0.024079 0.471810 -0.044511 -0.002381 0.003388 4 C 0.438489 -0.049703 -0.044511 5.303711 0.407699 0.438409 5 H -0.042375 0.002273 -0.002381 0.407699 0.468722 -0.042381 6 C -0.112854 0.000553 0.003388 0.438409 -0.042381 5.373219 7 H 0.003385 -0.000042 -0.000062 -0.044478 -0.002377 0.387642 8 H 0.000556 0.001854 -0.000042 -0.049723 0.002274 0.397085 9 C -0.018450 0.000460 0.000187 -0.055824 0.000214 0.093344 10 H 0.000461 -0.000005 -0.000011 -0.006391 0.000399 -0.021004 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010560 12 C -0.055788 -0.006386 0.001084 -0.052660 0.000010 -0.055842 13 H 0.000219 0.000397 -0.000016 0.000010 0.000004 0.000214 14 C 0.093278 -0.021010 -0.010537 -0.055761 0.000220 -0.018448 15 H -0.010542 -0.000564 -0.000291 0.001083 -0.000016 0.000187 16 H -0.020996 0.000958 -0.000564 -0.006379 0.000396 0.000460 7 8 9 10 11 12 1 C 0.003385 0.000556 -0.018450 0.000461 0.000187 -0.055788 2 H -0.000042 0.001854 0.000460 -0.000005 -0.000011 -0.006386 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001084 4 C -0.044478 -0.049723 -0.055824 -0.006391 0.001084 -0.052660 5 H -0.002377 0.002274 0.000214 0.000399 -0.000016 0.000010 6 C 0.387642 0.397085 0.093344 -0.021004 -0.010560 -0.055842 7 H 0.471748 -0.024074 -0.010550 -0.000562 -0.000292 0.001084 8 H -0.024074 0.474391 -0.021018 0.000960 -0.000563 -0.006397 9 C -0.010550 -0.021018 5.373164 0.397081 0.387636 0.438427 10 H -0.000562 0.000960 0.397081 0.474385 -0.024078 -0.049728 11 H -0.000292 -0.000563 0.387636 -0.024078 0.471724 -0.044454 12 C 0.001084 -0.006397 0.438427 -0.049728 -0.044454 5.303724 13 H -0.000016 0.000399 -0.042373 0.002274 -0.002375 0.407689 14 C 0.000187 0.000462 -0.112832 0.000557 0.003383 0.438504 15 H 0.000000 -0.000011 0.003386 -0.000042 -0.000062 -0.044497 16 H -0.000011 -0.000005 0.000554 0.001853 -0.000042 -0.049699 13 14 15 16 1 C 0.000219 0.093278 -0.010542 -0.020996 2 H 0.000397 -0.021010 -0.000564 0.000958 3 H -0.000016 -0.010537 -0.000291 -0.000564 4 C 0.000010 -0.055761 0.001083 -0.006379 5 H 0.000004 0.000220 -0.000016 0.000396 6 C 0.000214 -0.018448 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000399 0.000462 -0.000011 -0.000005 9 C -0.042373 -0.112832 0.003386 0.000554 10 H 0.002274 0.000557 -0.000042 0.001853 11 H -0.002375 0.003383 -0.000062 -0.000042 12 C 0.407689 0.438504 -0.044497 -0.049699 13 H 0.468710 -0.042375 -0.002380 0.002273 14 C -0.042375 5.373030 0.387642 0.397081 15 H -0.002380 0.387642 0.471805 -0.024091 16 H 0.002273 0.397081 -0.024091 0.474363 Mulliken charges: 1 1 C -0.433388 2 H 0.223848 3 H 0.218383 4 C -0.225054 5 H 0.207336 6 C -0.433412 7 H 0.218418 8 H 0.223852 9 C -0.433408 10 H 0.223851 11 H 0.218439 12 C -0.225072 13 H 0.207346 14 C -0.433379 15 H 0.218394 16 H 0.223847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 4 C -0.017718 6 C 0.008858 9 C 0.008882 12 C -0.017726 14 C 0.008861 Electronic spatial extent (au): = 569.8917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6415 ZZ= -36.8766 XY= 0.0025 XZ= -2.0266 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3229 ZZ= 2.0878 XY= 0.0025 XZ= -2.0266 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 0.0073 ZZZ= -0.0001 XYY= -0.0006 XXY= 0.0015 XXZ= -0.0016 XZZ= -0.0008 YZZ= -0.0037 YYZ= -0.0006 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6438 YYYY= -308.2283 ZZZZ= -86.4949 XXXY= 0.0176 XXXZ= -13.2424 YYYX= 0.0054 YYYZ= 0.0046 ZZZX= -2.6572 ZZZY= 0.0010 XXYY= -111.4847 XXZZ= -73.4644 YYZZ= -68.8237 XXYZ= 0.0013 YYXZ= -4.0257 ZZXY= 0.0009 N-N= 2.317588564348D+02 E-N=-1.001858462402D+03 KE= 2.312266686422D+02 1|1| IMPERIAL COLLEGE-CHWS-102|FTS|RHF|3-21G|C6H10|SDS111|13-Mar-2014| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,1.4055815687,-0.1529479996,-2.0266179459|H,1.531428 6435,0.9087860863,-2.1310493363|H,2.3118804812,-0.7143684503,-2.172223 2594|C,0.1933409661,-0.7243259119,-2.3927459376|H,0.1545327446,-1.7908 962848,-2.5282812511|C,-0.9997627011,-0.0464569755,-2.1758639594|H,-1. 9271550077,-0.5262640335,-2.4356369402|H,-1.0174626824,1.0216941817,-2 .2886587532|C,-1.1257085945,-0.0631596525,-0.159464933|H,-1.2505682302 ,-1.1250332908,-0.0553822698|H,-2.0326295282,0.4972596583,-0.013899764 7|C,0.086243849,0.5089213851,0.2065654423|H,0.1244964685,1.5755260553, 0.3420169968|C,1.2797600212,-0.1683157714,-0.0100437305|H,2.2068479554 ,0.3123815036,0.2492164897|H,1.2984585759,-1.23637012,0.1035286224||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=2.819e-009|RMSF= 1.488e-005|Dipole=-0.0002475,0.0000128,0.0000578|Quadrupole=2.4430696, 1.9344337,-4.3775033,-0.0230743,0.4249731,-0.0095314|PG=C01 [X(C6H10)] ||@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 13:01:13 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\sds111\AAA- Physical Computational\Part 2\Part B Attempt 2\ts_guess.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4055815687,-0.1529479996,-2.0266179459 H,0,1.5314286435,0.9087860863,-2.1310493363 H,0,2.3118804812,-0.7143684503,-2.1722232594 C,0,0.1933409661,-0.7243259119,-2.3927459376 H,0,0.1545327446,-1.7908962848,-2.5282812511 C,0,-0.9997627011,-0.0464569755,-2.1758639594 H,0,-1.9271550077,-0.5262640335,-2.4356369402 H,0,-1.0174626824,1.0216941817,-2.2886587532 C,0,-1.1257085945,-0.0631596525,-0.159464933 H,0,-1.2505682302,-1.1250332908,-0.0553822698 H,0,-2.0326295282,0.4972596583,-0.0138997647 C,0,0.086243849,0.5089213851,0.2065654423 H,0,0.1244964685,1.5755260553,0.3420169968 C,0,1.2797600212,-0.1683157714,-0.0100437305 H,0,2.2068479554,0.3123815036,0.2492164897 H,0,1.2984585759,-1.23637012,0.1035286224 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(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4572 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.5451 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(6,9) 2.0204 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8196 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8874 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.421 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.9932 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.5758 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 87.1043 calculate D2E/DX2 analytically ! ! A7 A(4,1,14) 101.8622 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 127.3373 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 118.191 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 120.5011 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 118.1912 calculate D2E/DX2 analytically ! ! A12 A(4,6,7) 119.008 calculate D2E/DX2 analytically ! ! A13 A(4,6,8) 118.877 calculate D2E/DX2 analytically ! ! A14 A(4,6,9) 101.8474 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 113.8188 calculate D2E/DX2 analytically ! ! A16 A(7,6,9) 100.5757 calculate D2E/DX2 analytically ! ! A17 A(8,6,9) 96.4298 calculate D2E/DX2 analytically ! ! A18 A(6,9,10) 96.4372 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 100.5593 calculate D2E/DX2 analytically ! ! A20 A(6,9,12) 101.839 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 113.8139 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 118.8756 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 119.0237 calculate D2E/DX2 analytically ! ! A24 A(9,12,13) 118.1924 calculate D2E/DX2 analytically ! ! A25 A(9,12,14) 120.5063 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 118.1885 calculate D2E/DX2 analytically ! ! A27 A(1,14,12) 101.8528 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 96.4302 calculate D2E/DX2 analytically ! ! A29 A(12,14,15) 119.0032 calculate D2E/DX2 analytically ! ! A30 A(12,14,16) 118.8909 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.8098 calculate D2E/DX2 analytically ! ! A32 A(2,15,14) 69.555 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4838 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8279 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0664 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7547 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -91.2514 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 68.4369 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) -92.4258 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) 67.2625 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,12) 66.4248 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -172.2129 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,12) -177.8253 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -56.4631 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -54.9333 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,16) 66.429 calculate D2E/DX2 analytically ! ! D15 D(14,2,15,1) 46.1595 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.787 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 35.7895 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -68.4728 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -18.0988 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -164.5223 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 91.2154 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -66.3331 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 177.9223 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 55.0117 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 56.5696 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -59.175 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 177.9144 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 172.3208 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 56.5763 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -66.3344 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 91.2166 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -68.4833 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -164.5179 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 35.7823 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -18.0786 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -177.7784 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 68.4469 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 177.7547 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -35.8244 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -91.2538 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 18.0541 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 164.475 calculate D2E/DX2 analytically ! ! D43 D(12,14,15,2) -88.1093 calculate D2E/DX2 analytically ! ! D44 D(16,14,15,2) 123.8488 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 1.405582 -0.152948 -2.026618 2 1 0 1.531429 0.908786 -2.131049 3 1 0 2.311880 -0.714368 -2.172223 4 6 0 0.193341 -0.724326 -2.392746 5 1 0 0.154533 -1.790896 -2.528281 6 6 0 -0.999763 -0.046457 -2.175864 7 1 0 -1.927155 -0.526264 -2.435637 8 1 0 -1.017463 1.021694 -2.288659 9 6 0 -1.125709 -0.063160 -0.159465 10 1 0 -1.250568 -1.125033 -0.055382 11 1 0 -2.032630 0.497260 -0.013900 12 6 0 0.086244 0.508921 0.206565 13 1 0 0.124496 1.575526 0.342017 14 6 0 1.279760 -0.168316 -0.010044 15 1 0 2.206848 0.312382 0.249216 16 1 0 1.298459 -1.236370 0.103529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074254 0.000000 3 H 1.075998 1.801508 0.000000 4 C 1.389262 2.127444 2.130009 0.000000 5 H 2.121241 3.056456 2.437178 1.075848 0.000000 6 C 2.412322 2.705814 3.378328 1.389259 2.121241 7 H 3.378431 3.756853 4.251375 2.130158 2.437479 8 H 2.705475 2.556254 3.756594 2.127314 3.056412 9 C 3.146705 3.448507 4.036371 2.676673 3.199278 10 H 3.447586 4.022974 4.164217 2.776456 2.921115 11 H 4.036719 4.165836 5.000117 3.479386 4.042456 12 C 2.676907 2.777210 3.479732 2.879026 3.573963 13 H 3.199880 2.922338 4.043472 3.573932 4.424061 14 C 2.020554 2.392102 2.457329 2.677074 3.200066 15 H 2.457231 2.545104 2.632227 3.479790 4.043547 16 H 2.392238 3.106334 2.545301 2.777564 2.922754 6 7 8 9 10 6 C 0.000000 7 H 1.075989 0.000000 8 H 1.074236 1.801476 0.000000 9 C 2.020398 2.457182 2.392089 0.000000 10 H 2.392211 2.545959 3.106493 1.074243 0.000000 11 H 2.456935 2.631261 2.545609 1.075995 1.801437 12 C 2.676532 3.479456 2.776193 1.389275 2.127320 13 H 3.199142 4.042543 2.920831 2.121270 3.056428 14 C 3.146721 4.036822 3.447527 2.412398 2.705536 15 H 4.036351 5.000174 4.164146 3.378459 3.756683 16 H 3.448673 4.166077 4.023047 2.705952 2.556401 11 12 13 14 15 11 H 0.000000 12 C 2.130344 0.000000 13 H 2.437730 1.075851 0.000000 14 C 3.378599 1.389263 2.121218 0.000000 15 H 4.251656 2.130119 2.437280 1.076001 0.000000 16 H 3.757048 2.127469 3.056440 1.074239 1.801396 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 0.976852 -1.206445 0.256455 2 1 0 0.822671 -1.278848 1.317119 3 1 0 1.300451 -2.125828 -0.199384 4 6 0 1.412534 -0.000209 -0.277610 5 1 0 1.804452 -0.000010 -1.279532 6 6 0 0.977211 1.205877 0.257079 7 1 0 1.301358 2.125547 -0.197772 8 1 0 0.822511 1.277406 1.317708 9 6 0 -0.976663 1.206394 -0.257100 10 1 0 -0.822062 1.277828 -1.317758 11 1 0 -1.300008 2.126356 0.197743 12 6 0 -1.412439 0.000482 0.277653 13 1 0 -1.804311 0.000845 1.279597 14 6 0 -0.977515 -1.206004 -0.256467 15 1 0 -1.301399 -2.125299 0.199353 16 1 0 -0.823542 -1.278572 -1.317134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906348 4.0337086 2.4716193 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 231.7588564348 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\sds111\AAA- Physical Computational\Part 2\Part B Attempt 2\ts_guess.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) = -231.619322407 A.U. after 1 cycles NFock= 1 Conv=0.70D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-05 3.26D-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= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.56D-10 5.55D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.93D-11 1.76D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D-12 4.46D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.34D-14 7.39D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+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 1.45D-02. 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 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 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= 5.55D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50793 -0.50752 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14415 0.20676 0.28002 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57358 0.88001 0.88841 0.89372 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98265 1.06954 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09163 1.12135 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40631 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48850 1.61267 1.62741 1.67682 Alpha virt. eigenvalues -- 1.77721 1.95839 2.00058 2.28243 2.30804 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373085 0.397087 0.387645 0.438489 -0.042375 -0.112854 2 H 0.397087 0.474369 -0.024079 -0.049703 0.002273 0.000553 3 H 0.387645 -0.024079 0.471809 -0.044511 -0.002381 0.003388 4 C 0.438489 -0.049703 -0.044511 5.303711 0.407699 0.438409 5 H -0.042375 0.002273 -0.002381 0.407699 0.468722 -0.042381 6 C -0.112854 0.000553 0.003388 0.438409 -0.042381 5.373219 7 H 0.003385 -0.000042 -0.000062 -0.044478 -0.002377 0.387642 8 H 0.000556 0.001854 -0.000042 -0.049723 0.002274 0.397085 9 C -0.018450 0.000460 0.000187 -0.055824 0.000214 0.093344 10 H 0.000461 -0.000005 -0.000011 -0.006391 0.000399 -0.021004 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010560 12 C -0.055788 -0.006386 0.001084 -0.052660 0.000010 -0.055842 13 H 0.000219 0.000397 -0.000016 0.000010 0.000004 0.000214 14 C 0.093278 -0.021010 -0.010537 -0.055761 0.000220 -0.018448 15 H -0.010542 -0.000564 -0.000291 0.001083 -0.000016 0.000187 16 H -0.020996 0.000958 -0.000564 -0.006379 0.000396 0.000460 7 8 9 10 11 12 1 C 0.003385 0.000556 -0.018450 0.000461 0.000187 -0.055788 2 H -0.000042 0.001854 0.000460 -0.000005 -0.000011 -0.006386 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001084 4 C -0.044478 -0.049723 -0.055824 -0.006391 0.001084 -0.052660 5 H -0.002377 0.002274 0.000214 0.000399 -0.000016 0.000010 6 C 0.387642 0.397085 0.093344 -0.021004 -0.010560 -0.055842 7 H 0.471748 -0.024074 -0.010550 -0.000562 -0.000292 0.001084 8 H -0.024074 0.474391 -0.021018 0.000960 -0.000563 -0.006397 9 C -0.010550 -0.021018 5.373164 0.397081 0.387636 0.438427 10 H -0.000562 0.000960 0.397081 0.474385 -0.024078 -0.049728 11 H -0.000292 -0.000563 0.387636 -0.024078 0.471724 -0.044454 12 C 0.001084 -0.006397 0.438427 -0.049728 -0.044454 5.303724 13 H -0.000016 0.000399 -0.042373 0.002274 -0.002375 0.407689 14 C 0.000187 0.000462 -0.112832 0.000557 0.003383 0.438504 15 H 0.000000 -0.000011 0.003386 -0.000042 -0.000062 -0.044497 16 H -0.000011 -0.000005 0.000554 0.001853 -0.000042 -0.049699 13 14 15 16 1 C 0.000219 0.093278 -0.010542 -0.020996 2 H 0.000397 -0.021010 -0.000564 0.000958 3 H -0.000016 -0.010537 -0.000291 -0.000564 4 C 0.000010 -0.055761 0.001083 -0.006379 5 H 0.000004 0.000220 -0.000016 0.000396 6 C 0.000214 -0.018448 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000399 0.000462 -0.000011 -0.000005 9 C -0.042373 -0.112832 0.003386 0.000554 10 H 0.002274 0.000557 -0.000042 0.001853 11 H -0.002375 0.003383 -0.000062 -0.000042 12 C 0.407689 0.438504 -0.044497 -0.049699 13 H 0.468710 -0.042376 -0.002380 0.002273 14 C -0.042376 5.373030 0.387641 0.397081 15 H -0.002380 0.387641 0.471805 -0.024091 16 H 0.002273 0.397081 -0.024091 0.474363 Mulliken charges: 1 1 C -0.433388 2 H 0.223848 3 H 0.218383 4 C -0.225054 5 H 0.207336 6 C -0.433412 7 H 0.218418 8 H 0.223852 9 C -0.433408 10 H 0.223851 11 H 0.218439 12 C -0.225072 13 H 0.207346 14 C -0.433379 15 H 0.218394 16 H 0.223847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 4 C -0.017718 6 C 0.008858 9 C 0.008882 12 C -0.017726 14 C 0.008861 APT charges: 1 1 C 0.084211 2 H -0.009707 3 H 0.017979 4 C -0.212451 5 H 0.027453 6 C 0.084225 7 H 0.018021 8 H -0.009729 9 C 0.084136 10 H -0.009716 11 H 0.018052 12 C -0.212388 13 H 0.027448 14 C 0.084182 15 H 0.017986 16 H -0.009702 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092483 4 C -0.184998 6 C 0.092517 9 C 0.092471 12 C -0.184940 14 C 0.092466 Electronic spatial extent (au): = 569.8917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6415 ZZ= -36.8766 XY= 0.0025 XZ= -2.0266 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3229 ZZ= 2.0878 XY= 0.0025 XZ= -2.0266 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 0.0073 ZZZ= -0.0001 XYY= -0.0006 XXY= 0.0015 XXZ= -0.0016 XZZ= -0.0008 YZZ= -0.0037 YYZ= -0.0006 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6438 YYYY= -308.2283 ZZZZ= -86.4949 XXXY= 0.0176 XXXZ= -13.2424 YYYX= 0.0054 YYYZ= 0.0046 ZZZX= -2.6572 ZZZY= 0.0010 XXYY= -111.4847 XXZZ= -73.4644 YYZZ= -68.8237 XXYZ= 0.0013 YYXZ= -4.0257 ZZXY= 0.0009 N-N= 2.317588564348D+02 E-N=-1.001858462401D+03 KE= 2.312266686439D+02 Exact polarizability: 64.161 0.002 70.943 -5.803 0.002 49.762 Approx polarizability: 63.867 0.002 69.193 -7.399 0.002 45.874 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9607 -1.5574 -0.0005 0.0006 0.0006 1.3249 Low frequencies --- 3.1557 209.5551 395.9909 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0435719 2.5561046 0.4528344 Diagonal vibrational hyperpolarizability: -0.0175585 -0.0012937 0.0033007 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 -- -817.9607 209.5551 395.9909 Red. masses -- 9.8842 2.2190 6.7648 Frc consts -- 3.8963 0.0574 0.6250 IR Inten -- 5.8562 1.5748 0.0000 Raman Activ -- 0.0000 0.0000 16.9161 Depolar (P) -- 0.5617 0.3552 0.3836 Depolar (U) -- 0.7193 0.5242 0.5545 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 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 5 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 10 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 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.03 14 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 15 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 16 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.1987 422.0285 497.0674 Red. masses -- 4.3761 1.9981 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0006 6.3545 0.0000 Raman Activ -- 17.2209 0.0016 3.8817 Depolar (P) -- 0.7500 0.7439 0.5427 Depolar (U) -- 0.8571 0.8531 0.7036 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 0.22 -0.05 -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 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.01 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 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 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.01 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 -0.20 -0.17 -0.04 -0.04 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.22 -0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1059 574.8290 876.1788 Red. masses -- 1.5775 2.6374 1.6006 Frc consts -- 0.2592 0.5135 0.7240 IR Inten -- 1.2911 0.0000 170.0296 Raman Activ -- 0.0000 36.2019 0.0968 Depolar (P) -- 0.7321 0.7495 0.7216 Depolar (U) -- 0.8453 0.8568 0.8383 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 -0.16 0.04 -0.04 3 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.39 0.03 0.13 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.16 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.37 0.00 0.19 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.03 -0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.39 -0.03 0.13 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.15 -0.04 -0.04 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 0.00 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 0.33 0.03 0.10 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.14 0.00 -0.01 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.28 0.00 0.16 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 0.00 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.33 -0.03 0.10 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.13 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6375 905.2744 909.6784 Red. masses -- 1.3931 1.1815 1.1447 Frc consts -- 0.6308 0.5705 0.5581 IR Inten -- 1.7004 30.1970 0.0027 Raman Activ -- 9.6569 0.0001 0.7400 Depolar (P) -- 0.7223 0.7402 0.7500 Depolar (U) -- 0.8387 0.8507 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 0.12 -0.05 0.03 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 3 1 -0.27 0.02 -0.14 -0.42 -0.02 -0.17 0.20 -0.11 0.25 4 6 0.09 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 1 -0.38 0.00 -0.14 0.00 -0.11 0.00 0.00 0.06 0.00 6 6 0.00 -0.03 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 -0.27 -0.02 -0.15 0.42 -0.02 0.17 -0.20 -0.11 -0.25 8 1 0.12 0.05 0.03 0.18 -0.03 0.05 0.29 0.20 0.07 9 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 10 1 -0.15 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 11 1 0.34 -0.02 0.17 -0.42 -0.02 -0.16 -0.21 0.11 -0.26 12 6 -0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 1 0.44 0.00 0.18 0.00 -0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 15 1 0.34 0.02 0.17 0.42 -0.02 0.16 0.21 0.11 0.26 16 1 -0.15 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1687 1087.1726 1097.1441 Red. masses -- 1.2973 1.9468 1.2733 Frc consts -- 0.7939 1.3557 0.9030 IR Inten -- 3.4793 0.0000 38.4008 Raman Activ -- 0.0001 36.3918 0.0000 Depolar (P) -- 0.2234 0.1282 0.6580 Depolar (U) -- 0.3652 0.2273 0.7938 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 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.11 0.14 0.20 8 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.24 -0.08 -0.05 9 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 10 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 0.11 -0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 15 1 -0.01 -0.15 -0.22 0.14 0.22 0.28 0.12 0.14 0.20 16 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4201 1135.3515 1137.2989 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0006 4.2893 2.7761 Raman Activ -- 3.5584 0.0000 0.0000 Depolar (P) -- 0.7500 0.6903 0.5218 Depolar (U) -- 0.8571 0.8168 0.6858 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 -0.22 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 3 1 0.25 0.16 -0.10 0.31 0.27 -0.10 -0.24 -0.12 0.06 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 6 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 7 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 8 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -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 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 15 1 0.26 -0.16 -0.10 0.31 -0.27 -0.09 0.24 -0.12 -0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9356 1221.9792 1247.3772 Red. masses -- 1.2573 1.1708 1.2330 Frc consts -- 1.0053 1.0301 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9759 12.5949 7.7143 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 2 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 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 7 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 8 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 10 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 0.04 0.02 -0.01 -0.34 -0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 14 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 15 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 16 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.1655 1367.8429 1391.5006 Red. masses -- 1.3421 1.4595 1.8720 Frc consts -- 1.2697 1.6088 2.1356 IR Inten -- 6.2144 2.9364 0.0000 Raman Activ -- 0.0000 0.0000 23.8838 Depolar (P) -- 0.3530 0.5194 0.2107 Depolar (U) -- 0.5218 0.6837 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 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 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 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 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8785 1414.3709 1575.2392 Red. masses -- 1.3654 1.9619 1.4008 Frc consts -- 1.6037 2.3124 2.0479 IR Inten -- 0.0000 1.1715 4.9072 Raman Activ -- 26.1127 0.0008 0.0000 Depolar (P) -- 0.7500 0.7381 0.6882 Depolar (U) -- 0.8571 0.8493 0.8153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 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 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 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 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9802 1677.7305 1679.4809 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8906 2.3750 2.0327 IR Inten -- 0.0000 0.1990 11.5182 Raman Activ -- 18.3156 0.0002 0.0021 Depolar (P) -- 0.7500 0.7466 0.7459 Depolar (U) -- 0.8571 0.8549 0.8545 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 0.33 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 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 6 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 7 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 8 1 0.08 0.26 -0.01 -0.11 -0.34 0.03 -0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 10 1 0.08 -0.26 -0.01 0.11 -0.34 -0.03 -0.07 0.32 0.04 11 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 14 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 15 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.32 0.05 31 32 33 A A A Frequencies -- 1680.7292 1732.0104 3299.1761 Red. masses -- 1.2185 2.5165 1.0604 Frc consts -- 2.0281 4.4479 6.8005 IR Inten -- 0.0013 0.0000 18.8879 Raman Activ -- 18.7564 3.3336 0.2911 Depolar (P) -- 0.7470 0.7500 0.7484 Depolar (U) -- 0.8552 0.8571 0.8561 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 0.28 3 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 0.12 -0.35 -0.18 4 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 6 6 0.01 -0.05 -0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 7 1 -0.06 0.15 0.32 -0.03 0.02 0.22 0.10 0.29 -0.15 8 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.23 9 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 10 1 -0.07 0.33 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.23 11 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.10 -0.30 -0.15 12 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.26 14 6 -0.01 0.06 0.03 -0.02 0.11 0.03 -0.01 -0.03 -0.01 15 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.12 0.34 -0.18 16 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 -0.05 0.01 0.28 34 35 36 A A A Frequencies -- 3299.6674 3303.9827 3306.0312 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8393 6.8073 IR Inten -- 0.1144 0.0105 42.1531 Raman Activ -- 48.4009 149.1320 0.0319 Depolar (P) -- 0.7499 0.2684 0.3383 Depolar (U) -- 0.8571 0.4232 0.5056 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 0.30 0.04 0.01 -0.23 0.05 0.02 -0.33 3 1 0.10 -0.30 -0.16 -0.10 0.30 0.15 -0.11 0.30 0.16 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.01 0.00 -0.02 0.14 0.00 -0.36 0.00 0.00 0.01 6 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 7 1 -0.12 -0.34 0.18 -0.10 -0.29 0.15 0.11 0.31 -0.16 8 1 0.06 -0.01 -0.34 0.04 -0.01 -0.23 -0.06 0.02 0.34 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 -0.34 -0.04 -0.01 0.22 0.06 0.02 -0.34 11 1 -0.12 0.35 0.18 0.10 -0.29 -0.15 -0.11 0.31 0.16 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.01 0.00 -0.02 -0.14 0.00 0.36 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.10 0.29 -0.15 0.10 0.30 -0.16 0.11 0.31 -0.16 16 1 -0.05 0.01 0.30 -0.04 0.01 0.24 -0.05 0.02 0.33 37 38 39 A A A Frequencies -- 3316.8906 3319.4681 3372.4517 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0351 7.4691 IR Inten -- 26.5635 0.0002 6.2423 Raman Activ -- 0.0026 319.9817 0.0088 Depolar (P) -- 0.0886 0.1415 0.6596 Depolar (U) -- 0.1629 0.2480 0.7949 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 0.02 -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 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 8 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 10 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 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 16 1 0.04 -0.01 -0.22 -0.04 0.02 0.26 -0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.0817 3378.4469 3382.9649 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4936 7.4887 7.4993 IR Inten -- 0.0005 0.0029 43.3004 Raman Activ -- 124.5641 93.4440 0.0050 Depolar (P) -- 0.6440 0.7490 0.7233 Depolar (U) -- 0.7834 0.8565 0.8394 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 -0.37 -0.05 -0.02 0.35 -0.06 -0.03 0.36 3 1 0.10 -0.30 -0.15 -0.09 0.26 0.12 -0.09 0.27 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.05 0.01 0.02 -0.04 7 1 0.09 0.26 -0.13 0.10 0.30 -0.14 -0.09 -0.27 0.13 8 1 0.05 -0.03 -0.32 0.06 -0.03 -0.40 -0.06 0.03 0.37 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 0.38 0.05 0.02 -0.34 -0.06 -0.03 0.36 11 1 -0.10 0.31 0.15 0.09 -0.25 -0.12 -0.09 0.27 0.13 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 -0.01 0.00 0.01 -0.06 0.00 0.16 14 6 0.01 0.02 -0.04 0.01 0.02 -0.05 0.01 0.02 -0.04 15 1 -0.09 -0.26 0.12 -0.10 -0.30 0.14 -0.09 -0.27 0.13 16 1 -0.05 0.03 0.31 -0.06 0.03 0.40 -0.06 0.03 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13544 447.41487 730.18576 X 0.99990 0.00018 -0.01383 Y -0.00018 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59063 4.03371 2.47162 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.0 (Joules/Mol) 95.77199 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.74 603.13 607.20 715.17 (Kelvin) 759.83 827.05 1260.62 1261.28 1302.49 1308.82 1466.35 1564.20 1578.54 1593.33 1633.52 1636.32 1676.08 1758.15 1794.70 1823.17 1968.02 2002.06 2031.38 2034.96 2266.41 2310.64 2413.88 2416.40 2418.19 2491.97 4746.77 4747.48 4753.69 4756.64 4772.26 4775.97 4852.20 4860.30 4860.83 4867.33 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813749D-57 -57.089510 -131.453454 Total V=0 0.129349D+14 13.111763 30.190951 Vib (Bot) 0.217022D-69 -69.663497 -160.406129 Vib (Bot) 1 0.947969D+00 -0.023206 -0.053434 Vib (Bot) 2 0.451419D+00 -0.345420 -0.795359 Vib (Bot) 3 0.419125D+00 -0.377656 -0.869585 Vib (Bot) 4 0.415415D+00 -0.381518 -0.878478 Vib (Bot) 5 0.331505D+00 -0.479510 -1.104112 Vib (Bot) 6 0.303369D+00 -0.518029 -1.192805 Vib (Bot) 7 0.266463D+00 -0.574363 -1.322520 Vib (V=0) 0.344966D+01 0.537776 1.238276 Vib (V=0) 1 0.157175D+01 0.196383 0.452189 Vib (V=0) 2 0.117363D+01 0.069532 0.160103 Vib (V=0) 3 0.115243D+01 0.061615 0.141874 Vib (V=0) 4 0.115005D+01 0.060718 0.139808 Vib (V=0) 5 0.109991D+01 0.041358 0.095231 Vib (V=0) 6 0.108484D+01 0.035364 0.081429 Vib (V=0) 7 0.106657D+01 0.027990 0.064449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128289D+06 5.108189 11.762041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020926 -0.000007594 -0.000015464 2 1 -0.000017856 -0.000015411 -0.000012608 3 1 0.000011946 0.000016743 0.000010111 4 6 0.000014849 0.000025963 0.000021959 5 1 -0.000000459 0.000000491 -0.000005131 6 6 -0.000019742 0.000003133 0.000007179 7 1 -0.000004479 -0.000002347 0.000007008 8 1 0.000002299 -0.000001618 -0.000021772 9 6 -0.000000974 -0.000023952 -0.000043895 10 1 0.000005062 0.000002703 0.000014765 11 1 0.000020184 0.000017234 0.000018116 12 6 -0.000003236 -0.000012716 0.000030042 13 1 -0.000004689 -0.000000300 -0.000005859 14 6 0.000014071 -0.000004472 -0.000002913 15 1 -0.000005252 0.000002655 -0.000001202 16 1 -0.000032651 -0.000000511 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043895 RMS 0.000014883 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020996 RMS 0.000008306 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 --- -0.06260 0.00518 0.00929 0.01267 0.01353 Eigenvalues --- 0.01673 0.02028 0.02718 0.03124 0.03711 Eigenvalues --- 0.04143 0.04739 0.05359 0.05577 0.05873 Eigenvalues --- 0.06444 0.06522 0.06675 0.06708 0.07501 Eigenvalues --- 0.08355 0.09165 0.09679 0.10863 0.13861 Eigenvalues --- 0.14444 0.16389 0.17306 0.35018 0.35869 Eigenvalues --- 0.37196 0.38849 0.38932 0.39152 0.39197 Eigenvalues --- 0.39348 0.39605 0.39696 0.39819 0.46280 Eigenvalues --- 0.51454 0.54393 Eigenvectors required to have negative eigenvalues: R11 R4 R5 D38 D41 1 0.55785 -0.42388 -0.23558 0.17080 0.14676 R8 R14 R16 R3 D44 1 -0.14386 -0.14334 0.14032 0.13727 0.12440 Angle between quadratic step and forces= 65.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048525 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.62533 0.00000 0.00000 0.00001 0.00001 2.62534 R4 3.81829 0.00000 0.00000 -0.00023 -0.00023 3.81806 R5 4.64349 -0.00001 0.00000 -0.00018 -0.00018 4.64331 R6 4.80955 0.00001 0.00000 0.00105 0.00105 4.81060 R7 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R8 2.62532 0.00001 0.00000 0.00002 0.00002 2.62534 R9 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R10 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R11 3.81800 0.00000 0.00000 0.00006 0.00006 3.81806 R12 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R13 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03333 R14 2.62535 -0.00002 0.00000 -0.00001 -0.00001 2.62534 R15 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R16 2.62533 -0.00001 0.00000 0.00001 0.00001 2.62534 R17 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R18 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A2 2.07498 -0.00001 0.00000 -0.00023 -0.00023 2.07474 A3 1.68286 0.00001 0.00000 0.00030 0.00030 1.68316 A4 2.07682 0.00002 0.00000 0.00025 0.00025 2.07707 A5 1.75538 0.00000 0.00000 -0.00009 -0.00009 1.75528 A6 1.52026 0.00000 0.00000 -0.00045 -0.00045 1.51981 A7 1.77783 -0.00001 0.00000 -0.00021 -0.00021 1.77762 A8 2.22246 -0.00001 0.00000 -0.00018 -0.00018 2.22228 A9 2.06282 -0.00001 0.00000 0.00001 0.00001 2.06283 A10 2.10314 0.00001 0.00000 0.00000 0.00000 2.10314 A11 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 A12 2.07708 0.00001 0.00000 -0.00001 -0.00001 2.07707 A13 2.07479 -0.00001 0.00000 -0.00005 -0.00005 2.07474 A14 1.77757 -0.00001 0.00000 0.00005 0.00005 1.77762 A15 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A16 1.75538 0.00000 0.00000 -0.00009 -0.00009 1.75528 A17 1.68302 0.00002 0.00000 0.00014 0.00014 1.68316 A18 1.68315 0.00001 0.00000 0.00001 0.00001 1.68316 A19 1.75509 0.00001 0.00000 0.00019 0.00019 1.75528 A20 1.77743 0.00001 0.00000 0.00020 0.00020 1.77762 A21 1.98643 0.00001 0.00000 0.00009 0.00009 1.98651 A22 2.07477 -0.00001 0.00000 -0.00003 -0.00003 2.07474 A23 2.07735 -0.00002 0.00000 -0.00028 -0.00028 2.07707 A24 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A25 2.10323 0.00000 0.00000 -0.00009 -0.00009 2.10314 A26 2.06278 0.00001 0.00000 0.00005 0.00005 2.06283 A27 1.77767 0.00001 0.00000 -0.00004 -0.00004 1.77762 A28 1.68303 0.00000 0.00000 0.00013 0.00013 1.68316 A29 2.07700 0.00000 0.00000 0.00008 0.00008 2.07707 A30 2.07504 -0.00001 0.00000 -0.00029 -0.00029 2.07474 A31 1.98636 0.00001 0.00000 0.00016 0.00016 1.98651 A32 1.21396 0.00000 0.00000 -0.00033 -0.00033 1.21363 D1 2.87078 0.00000 0.00000 0.00025 0.00025 2.87103 D2 -0.62531 0.00000 0.00000 0.00028 0.00028 -0.62503 D3 0.31532 0.00000 0.00000 0.00025 0.00025 0.31556 D4 3.10240 0.00000 0.00000 0.00028 0.00028 3.10268 D5 -1.59264 0.00000 0.00000 0.00039 0.00039 -1.59224 D6 1.19445 0.00000 0.00000 0.00043 0.00043 1.19487 D7 -1.61313 0.00000 0.00000 0.00083 0.00083 -1.61230 D8 1.17395 0.00000 0.00000 0.00087 0.00086 1.17482 D9 1.15933 -0.00001 0.00000 -0.00094 -0.00094 1.15839 D10 -3.00568 -0.00002 0.00000 -0.00122 -0.00122 -3.00690 D11 -3.10364 -0.00001 0.00000 -0.00090 -0.00090 -3.10453 D12 -0.98547 -0.00002 0.00000 -0.00117 -0.00117 -0.98664 D13 -0.95877 0.00000 0.00000 -0.00073 -0.00073 -0.95950 D14 1.15940 -0.00001 0.00000 -0.00101 -0.00101 1.15839 D15 0.80564 0.00000 0.00000 0.00068 0.00068 0.80631 D16 -3.10297 0.00000 0.00000 0.00028 0.00028 -3.10268 D17 0.62464 0.00001 0.00000 0.00039 0.00039 0.62503 D18 -1.19508 0.00000 0.00000 0.00020 0.00020 -1.19487 D19 -0.31588 0.00000 0.00000 0.00032 0.00032 -0.31556 D20 -2.87146 0.00001 0.00000 0.00042 0.00042 -2.87103 D21 1.59201 0.00000 0.00000 0.00024 0.00024 1.59224 D22 -1.15773 0.00000 0.00000 -0.00066 -0.00066 -1.15839 D23 3.10533 -0.00002 0.00000 -0.00080 -0.00080 3.10453 D24 0.96013 0.00000 0.00000 -0.00064 -0.00064 0.95950 D25 0.98733 0.00000 0.00000 -0.00068 -0.00068 0.98664 D26 -1.03280 -0.00001 0.00000 -0.00082 -0.00082 -1.03362 D27 3.10519 0.00000 0.00000 -0.00066 -0.00066 3.10453 D28 3.00757 0.00000 0.00000 -0.00067 -0.00067 3.00690 D29 0.98744 -0.00001 0.00000 -0.00080 -0.00080 0.98664 D30 -1.15775 0.00000 0.00000 -0.00064 -0.00064 -1.15839 D31 1.59203 0.00000 0.00000 0.00022 0.00022 1.59224 D32 -1.19526 0.00000 0.00000 0.00038 0.00038 -1.19487 D33 -2.87138 0.00001 0.00000 0.00034 0.00034 -2.87103 D34 0.62452 0.00001 0.00000 0.00051 0.00051 0.62503 D35 -0.31553 -0.00001 0.00000 -0.00003 -0.00003 -0.31556 D36 -3.10282 -0.00001 0.00000 0.00014 0.00014 -3.10268 D37 1.19462 0.00000 0.00000 0.00025 0.00025 1.19487 D38 3.10240 0.00000 0.00000 0.00028 0.00028 3.10268 D39 -0.62525 0.00000 0.00000 0.00022 0.00022 -0.62503 D40 -1.59268 0.00000 0.00000 0.00043 0.00043 -1.59224 D41 0.31510 0.00000 0.00000 0.00046 0.00046 0.31556 D42 2.87063 0.00000 0.00000 0.00040 0.00040 2.87103 D43 -1.53780 -0.00001 0.00000 0.00022 0.00022 -1.53758 D44 2.16157 0.00000 0.00000 0.00042 0.00042 2.16199 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001712 0.001800 YES RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-7.106636D-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(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0206 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R6 R(2,15) 2.5451 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R9 R(6,7) 1.076 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,9) 2.0204 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,11) 1.076 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8196 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8874 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.421 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9932 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5758 -DE/DX = 0.0 ! ! A6 A(3,1,15) 87.1043 -DE/DX = 0.0 ! ! A7 A(4,1,14) 101.8622 -DE/DX = 0.0 ! ! A8 A(4,1,15) 127.3373 -DE/DX = 0.0 ! ! A9 A(1,4,5) 118.191 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.5011 -DE/DX = 0.0 ! ! A11 A(5,4,6) 118.1912 -DE/DX = 0.0 ! ! A12 A(4,6,7) 119.008 -DE/DX = 0.0 ! ! A13 A(4,6,8) 118.877 -DE/DX = 0.0 ! ! A14 A(4,6,9) 101.8474 -DE/DX = 0.0 ! ! A15 A(7,6,8) 113.8188 -DE/DX = 0.0 ! ! A16 A(7,6,9) 100.5757 -DE/DX = 0.0 ! ! A17 A(8,6,9) 96.4298 -DE/DX = 0.0 ! ! A18 A(6,9,10) 96.4372 -DE/DX = 0.0 ! ! A19 A(6,9,11) 100.5593 -DE/DX = 0.0 ! ! A20 A(6,9,12) 101.839 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8139 -DE/DX = 0.0 ! ! A22 A(10,9,12) 118.8756 -DE/DX = 0.0 ! ! A23 A(11,9,12) 119.0237 -DE/DX = 0.0 ! ! A24 A(9,12,13) 118.1924 -DE/DX = 0.0 ! ! A25 A(9,12,14) 120.5063 -DE/DX = 0.0 ! ! A26 A(13,12,14) 118.1885 -DE/DX = 0.0 ! ! A27 A(1,14,12) 101.8528 -DE/DX = 0.0 ! ! A28 A(1,14,16) 96.4302 -DE/DX = 0.0 ! ! A29 A(12,14,15) 119.0032 -DE/DX = 0.0 ! ! A30 A(12,14,16) 118.8909 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.8098 -DE/DX = 0.0 ! ! A32 A(2,15,14) 69.555 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4838 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8279 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0664 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7547 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -91.2514 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 68.4369 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) -92.4258 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) 67.2625 -DE/DX = 0.0 ! ! D9 D(2,1,14,12) 66.4248 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -172.2129 -DE/DX = 0.0 ! ! D11 D(3,1,14,12) -177.8253 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -56.4631 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9333 -DE/DX = 0.0 ! ! D14 D(4,1,14,16) 66.429 -DE/DX = 0.0 ! ! D15 D(14,2,15,1) 46.1595 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.787 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.7895 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -68.4728 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0988 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.5223 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 91.2154 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -66.3331 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 177.9223 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 55.0117 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 56.5696 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -59.175 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 177.9144 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 172.3208 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 56.5763 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -66.3344 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 91.2166 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -68.4833 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -164.5179 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 35.7823 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -18.0786 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -177.7784 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 68.4469 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 177.7547 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -35.8244 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -91.2538 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 18.0541 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 164.475 -DE/DX = 0.0 ! ! D43 D(12,14,15,2) -88.1093 -DE/DX = 0.0 ! ! D44 D(16,14,15,2) 123.8488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-102|Freq|RHF|3-21G|C6H10|SDS111|13-Mar-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,1.4055815687,-0.1529479996,-2.0266179459|H,1. 5314286435,0.9087860863,-2.1310493363|H,2.3118804812,-0.7143684503,-2. 1722232594|C,0.1933409661,-0.7243259119,-2.3927459376|H,0.1545327446,- 1.7908962848,-2.5282812511|C,-0.9997627011,-0.0464569755,-2.1758639594 |H,-1.9271550077,-0.5262640335,-2.4356369402|H,-1.0174626824,1.0216941 817,-2.2886587532|C,-1.1257085945,-0.0631596525,-0.159464933|H,-1.2505 682302,-1.1250332908,-0.0553822698|H,-2.0326295282,0.4972596583,-0.013 8997647|C,0.086243849,0.5089213851,0.2065654423|H,0.1244964685,1.57552 60553,0.3420169968|C,1.2797600212,-0.1683157714,-0.0100437305|H,2.2068 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Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 13:01:22 2014.