Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4652. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Chair_Berny.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; -------------- TS Chair_Berny -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.22893 -0.19691 0.15373 H -2.15061 0.351 0.15373 H -1.29091 -1.26915 0.15373 C -0.00134 0.45179 0.15373 H -0.00164 1.52746 0.15373 C 1.22629 -0.19655 0.15373 H 1.28847 -1.26872 0.15373 H 2.14775 0.35179 0.15373 C -1.31687 -0.50025 -2.00066 H -2.23328 -1.05691 -1.99649 H -1.38897 0.5713 -1.98919 C -0.08327 -1.13716 -2.02014 H -0.07341 -2.21272 -2.03099 C 1.13812 -0.47715 -2.02652 H 1.19016 0.59551 -2.01635 H 2.06466 -1.01664 -2.04175 Add virtual bond connecting atoms C9 and C1 Dist= 4.11D+00. Add virtual bond connecting atoms C9 and H3 Dist= 4.32D+00. Add virtual bond connecting atoms H11 and C1 Dist= 4.31D+00. Add virtual bond connecting atoms H11 and H2 Dist= 4.32D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1774 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.2821 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.2849 calculate D2E/DX2 analytically ! ! R7 R(3,9) 2.2876 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0757 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.3883 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0723 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.2 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.074 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0757 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3883 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0723 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4221 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4164 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 92.0903 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.1615 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 109.3914 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 95.7849 calculate D2E/DX2 analytically ! ! A7 A(4,1,11) 84.5329 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 117.8376 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 124.3067 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.8557 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 121.1588 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 121.4039 calculate D2E/DX2 analytically ! ! A13 A(4,6,14) 91.3821 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4374 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 82.8188 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 95.72 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 95.9113 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 92.4015 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 80.3015 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 109.0282 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 81.312 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 117.4221 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 121.4164 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 121.1615 calculate D2E/DX2 analytically ! ! A25 A(2,11,9) 86.3423 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 117.8376 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 124.3067 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 117.8557 calculate D2E/DX2 analytically ! ! A29 A(6,14,12) 95.2407 calculate D2E/DX2 analytically ! ! A30 A(6,14,15) 82.0267 calculate D2E/DX2 analytically ! ! A31 A(6,14,16) 92.5 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 121.1588 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 121.4039 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 117.4374 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) 96.0179 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) -83.9821 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 70.6158 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -109.3842 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,10) -61.5771 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,12) 176.4955 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,10) 176.5546 calculate D2E/DX2 analytically ! ! D12 D(4,1,9,12) 54.6272 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,14) 82.4416 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,14) -97.5584 calculate D2E/DX2 analytically ! ! D19 D(4,6,14,12) -55.901 calculate D2E/DX2 analytically ! ! D20 D(4,6,14,15) 64.8833 calculate D2E/DX2 analytically ! ! D21 D(4,6,14,16) -177.7551 calculate D2E/DX2 analytically ! ! D22 D(7,6,14,12) 65.3383 calculate D2E/DX2 analytically ! ! D23 D(7,6,14,15) -173.8774 calculate D2E/DX2 analytically ! ! D24 D(7,6,14,16) -56.5158 calculate D2E/DX2 analytically ! ! D25 D(8,6,14,12) -177.653 calculate D2E/DX2 analytically ! ! D26 D(8,6,14,15) -56.8687 calculate D2E/DX2 analytically ! ! D27 D(8,6,14,16) 60.4929 calculate D2E/DX2 analytically ! ! D28 D(3,9,11,2) -19.1803 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,2) 69.5693 calculate D2E/DX2 analytically ! ! D30 D(12,9,11,2) -110.4307 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) 98.4185 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) -81.5815 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,13) 72.9607 calculate D2E/DX2 analytically ! ! D34 D(3,9,12,14) -107.0393 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,6) 83.8393 calculate D2E/DX2 analytically ! ! D40 D(9,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D41 D(9,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,6) -96.1607 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,16) 0.0 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 -1.228934 -0.196907 0.153734 2 1 0 -2.150613 0.351002 0.153734 3 1 0 -1.290911 -1.269153 0.153734 4 6 0 -0.001340 0.451794 0.153734 5 1 0 -0.001638 1.527456 0.153734 6 6 0 1.226294 -0.196555 0.153734 7 1 0 1.288470 -1.268721 0.153734 8 1 0 2.147751 0.351791 0.153734 9 6 0 -1.316867 -0.500249 -2.000662 10 1 0 -2.233277 -1.056910 -1.996489 11 1 0 -1.388967 0.571303 -1.989186 12 6 0 -0.083269 -1.137161 -2.020136 13 1 0 -0.073406 -2.212723 -2.030991 14 6 0 1.138116 -0.477147 -2.026517 15 1 0 1.190158 0.595511 -2.016349 16 1 0 2.064660 -1.016638 -2.041754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072239 0.000000 3 H 1.074036 1.834118 0.000000 4 C 1.388452 2.151635 2.150500 0.000000 5 H 2.116526 2.449926 3.079488 1.075662 0.000000 6 C 2.455228 3.421011 2.736199 1.388323 2.116608 7 H 2.736075 3.801420 2.579381 2.150298 3.079445 8 H 3.420975 4.298364 3.801560 2.151416 2.449910 9 C 2.177423 2.461947 2.287643 2.697855 3.237721 10 H 2.524236 2.571480 2.357235 3.446910 4.035173 11 H 2.282074 2.284894 2.826481 2.555757 2.725989 12 C 2.631033 3.348768 2.490287 2.693919 3.439849 13 H 3.189323 3.957335 2.673138 3.446429 4.332103 14 C 3.230318 4.031757 3.358711 2.629598 3.173479 15 H 3.345024 3.991214 3.787074 2.479834 2.645403 16 H 4.042262 4.945617 4.017933 3.353329 3.944892 6 7 8 9 10 6 C 0.000000 7 H 1.073967 0.000000 8 H 1.072272 1.834236 0.000000 9 C 3.346838 3.466952 4.167850 0.000000 10 H 4.163208 4.131710 5.079499 1.072239 0.000000 11 H 3.467174 3.891845 4.141094 1.074036 1.834118 12 C 2.706549 2.573847 3.452556 1.388452 2.151635 13 H 3.244562 2.742056 4.035257 2.116526 2.449926 14 C 2.200000 2.324368 2.541652 2.455228 3.421011 15 H 2.310396 2.862565 2.384458 2.736075 3.801420 16 H 2.489088 2.342260 2.588372 3.420975 4.298364 11 12 13 14 15 11 H 0.000000 12 C 2.150500 0.000000 13 H 3.079488 1.075662 0.000000 14 C 2.736199 1.388323 2.116608 0.000000 15 H 2.579381 2.150298 3.079445 1.073967 0.000000 16 H 3.801560 2.151416 2.449910 1.072272 1.834236 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 0.087154 -1.585147 0.283753 2 1 0 0.585432 -2.387683 -0.223545 3 1 0 0.427836 -1.337255 1.271700 4 6 0 -0.958292 -0.891413 -0.310869 5 1 0 -1.256001 -1.184383 -1.302124 6 6 0 -1.644532 0.155362 0.289779 7 1 0 -1.391432 0.491249 1.277972 8 1 0 -2.446276 0.659377 -0.213155 9 6 0 1.639152 -0.163191 -0.273486 10 1 0 2.436915 -0.664080 0.238744 11 1 0 1.385731 -0.513412 -1.256682 12 6 0 0.958247 0.897370 0.309077 13 1 0 1.256266 1.204157 1.296050 14 6 0 -0.081790 1.587775 -0.298465 15 1 0 -0.422215 1.326112 -1.282867 16 1 0 -0.575886 2.401383 0.195172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4722836 4.0009986 2.4449384 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 230.8253165125 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= 9.87D-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=4724573. 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) = -231.576145767 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -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 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=4700877. 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= 5.60D-02 1.01D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 7.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 7.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 5.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-12 3.46D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 300 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 -- -11.17320 -11.17277 -11.16852 -11.16835 -11.15616 Alpha occ. eigenvalues -- -11.15574 -1.09844 -1.02892 -0.95462 -0.87180 Alpha occ. eigenvalues -- -0.76579 -0.75196 -0.65683 -0.63979 -0.61612 Alpha occ. eigenvalues -- -0.58203 -0.54070 -0.51974 -0.50668 -0.49946 Alpha occ. eigenvalues -- -0.47372 -0.30043 -0.27848 Alpha virt. eigenvalues -- 0.13660 0.18238 0.27034 0.28017 0.28688 Alpha virt. eigenvalues -- 0.29378 0.32947 0.35215 0.36938 0.37201 Alpha virt. eigenvalues -- 0.38606 0.39341 0.41972 0.52966 0.55631 Alpha virt. eigenvalues -- 0.57868 0.60157 0.88355 0.89837 0.92381 Alpha virt. eigenvalues -- 0.93375 0.97575 1.00777 1.02553 1.05756 Alpha virt. eigenvalues -- 1.06158 1.08262 1.12633 1.16907 1.18444 Alpha virt. eigenvalues -- 1.22557 1.29050 1.31502 1.31627 1.34437 Alpha virt. eigenvalues -- 1.36304 1.37094 1.41746 1.42408 1.42972 Alpha virt. eigenvalues -- 1.48884 1.55496 1.62678 1.64211 1.72030 Alpha virt. eigenvalues -- 1.76213 1.83919 2.10785 2.18599 2.27238 Alpha virt. eigenvalues -- 2.72277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.375157 0.392650 0.401956 0.448547 -0.038659 -0.093123 2 H 0.392650 0.457008 -0.020350 -0.046793 -0.001284 0.002350 3 H 0.401956 -0.020350 0.454996 -0.049960 0.001825 0.001742 4 C 0.448547 -0.046793 -0.049960 5.325787 0.404581 0.452396 5 H -0.038659 -0.001284 0.001825 0.404581 0.454024 -0.038850 6 C -0.093123 0.002350 0.001742 0.452396 -0.038850 5.349936 7 H 0.001708 0.000002 0.001322 -0.049705 0.001816 0.399979 8 H 0.002344 -0.000045 0.000005 -0.046888 -0.001274 0.391532 9 C 0.046798 -0.006794 -0.018828 -0.045598 0.000311 -0.011975 10 H -0.005237 -0.000408 -0.000833 0.001054 -0.000008 0.000053 11 H -0.018419 -0.001230 0.001415 -0.006170 0.000583 0.000397 12 C -0.055353 0.001104 -0.007732 -0.070027 0.000476 -0.043641 13 H 0.000347 -0.000012 0.000557 0.000457 0.000003 0.000280 14 C -0.017177 0.000133 0.000590 -0.054590 0.000303 0.043291 15 H 0.000564 -0.000004 0.000028 -0.007846 0.000555 -0.017628 16 H 0.000124 0.000000 -0.000003 0.000986 -0.000010 -0.005451 7 8 9 10 11 12 1 C 0.001708 0.002344 0.046798 -0.005237 -0.018419 -0.055353 2 H 0.000002 -0.000045 -0.006794 -0.000408 -0.001230 0.001104 3 H 0.001322 0.000005 -0.018828 -0.000833 0.001415 -0.007732 4 C -0.049705 -0.046888 -0.045598 0.001054 -0.006170 -0.070027 5 H 0.001816 -0.001274 0.000311 -0.000008 0.000583 0.000476 6 C 0.399979 0.391532 -0.011975 0.000053 0.000397 -0.043641 7 H 0.451950 -0.020567 0.000374 -0.000001 0.000020 -0.005515 8 H -0.020567 0.455754 0.000051 0.000000 -0.000001 0.000952 9 C 0.000374 0.000051 5.362278 0.391807 0.400633 0.445365 10 H -0.000001 0.000000 0.391807 0.455669 -0.020488 -0.046710 11 H 0.000020 -0.000001 0.400633 -0.020488 0.452698 -0.049550 12 C -0.005515 0.000952 0.445365 -0.046710 -0.049550 5.323340 13 H 0.000537 -0.000007 -0.039162 -0.001266 0.001814 0.404669 14 C -0.015875 -0.004533 -0.093171 0.002336 0.001805 0.455292 15 H 0.001266 -0.000673 0.001700 0.000005 0.001317 -0.050239 16 H -0.000951 -0.000385 0.002354 -0.000045 0.000002 -0.046755 13 14 15 16 1 C 0.000347 -0.017177 0.000564 0.000124 2 H -0.000012 0.000133 -0.000004 0.000000 3 H 0.000557 0.000590 0.000028 -0.000003 4 C 0.000457 -0.054590 -0.007846 0.000986 5 H 0.000003 0.000303 0.000555 -0.000010 6 C 0.000280 0.043291 -0.017628 -0.005451 7 H 0.000537 -0.015875 0.001266 -0.000951 8 H -0.000007 -0.004533 -0.000673 -0.000385 9 C -0.039162 -0.093171 0.001700 0.002354 10 H -0.001266 0.002336 0.000005 -0.000045 11 H 0.001814 0.001805 0.001317 0.000002 12 C 0.404669 0.455292 -0.050239 -0.046755 13 H 0.454008 -0.038269 0.001825 -0.001305 14 C -0.038269 5.363262 0.402116 0.392293 15 H 0.001825 0.402116 0.455909 -0.020540 16 H -0.001305 0.392293 -0.020540 0.456657 Mulliken charges: 1 1 C -0.442228 2 H 0.223672 3 H 0.233271 4 C -0.256231 5 H 0.215611 6 C -0.431287 7 H 0.233640 8 H 0.223735 9 C -0.436145 10 H 0.224074 11 H 0.235172 12 C -0.255675 13 H 0.215524 14 C -0.437806 15 H 0.231644 16 H 0.223030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014715 4 C -0.040621 6 C 0.026088 9 C 0.023101 12 C -0.040151 14 C 0.016868 APT charges: 1 1 C -0.833108 2 H 0.511241 3 H 0.326577 4 C -0.512870 5 H 0.477830 6 C -0.829476 7 H 0.331404 8 H 0.529225 9 C -0.827334 10 H 0.528279 11 H 0.327634 12 C -0.515425 13 H 0.479506 14 C -0.834442 15 H 0.325806 16 H 0.515154 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004710 4 C -0.035041 6 C 0.031152 9 C 0.028580 12 C -0.035919 14 C 0.006517 Electronic spatial extent (au): = 573.3869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0093 Y= 0.0013 Z= 0.0054 Tot= 0.0108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3626 YY= -40.6955 ZZ= -37.2092 XY= -5.5748 XZ= 2.5311 YZ= 2.6165 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9402 YY= -1.2731 ZZ= 2.2133 XY= -5.5748 XZ= 2.5311 YZ= 2.6165 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1734 YYY= 0.2518 ZZZ= 0.0411 XYY= 0.0658 XXY= 0.0150 XXZ= 0.1379 XZZ= -0.0454 YZZ= -0.0462 YYZ= -0.0416 XYZ= 0.0347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -362.9845 YYYY= -344.4466 ZZZZ= -90.2423 XXXY= -23.9753 XXXZ= 14.4580 YYYX= -22.8426 YYYZ= 14.1255 ZZZX= 5.2277 ZZZY= 5.4817 XXYY= -120.4022 XXZZ= -75.0043 YYZZ= -71.9070 XXYZ= 3.2945 YYXZ= 3.3316 ZZXY= -2.6521 N-N= 2.308253165125D+02 E-N=-9.998201620154D+02 KE= 2.311777613959D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.807 -5.580 71.339 0.766 1.201 46.340 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 0.014000317 -0.001187547 -0.033099479 2 1 0.000237598 -0.000252150 0.009909429 3 1 -0.001131969 0.004379312 0.023269990 4 6 0.000339156 -0.003523132 0.058957115 5 1 0.000149161 0.000444574 -0.001200125 6 6 -0.021943888 0.000272062 -0.034405567 7 1 0.001055210 0.003897312 0.020720991 8 1 -0.000160021 -0.000194570 0.006326292 9 6 0.020084300 0.002581809 0.035522475 10 1 0.000079693 0.000267160 -0.006737235 11 1 -0.001279107 -0.003913832 -0.023200886 12 6 0.003700880 0.003708987 -0.058214094 13 1 -0.000035807 -0.000436990 0.001210615 14 6 -0.015938619 -0.002097316 0.031917649 15 1 0.001126170 -0.004248661 -0.022066407 16 1 -0.000283073 0.000302983 -0.008910764 ------------------------------------------------------------------- Cartesian Forces: Max 0.058957115 RMS 0.017764707 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023238630 RMS 0.006663785 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 --- -0.05392 0.00818 0.00903 0.01182 0.01371 Eigenvalues --- 0.01429 0.01992 0.02271 0.02494 0.02596 Eigenvalues --- 0.02862 0.03687 0.03909 0.04907 0.05164 Eigenvalues --- 0.06116 0.06238 0.07103 0.07163 0.07363 Eigenvalues --- 0.07616 0.09003 0.09538 0.12414 0.14327 Eigenvalues --- 0.14919 0.15059 0.17118 0.32306 0.32825 Eigenvalues --- 0.36614 0.37638 0.38836 0.39001 0.39760 Eigenvalues --- 0.39808 0.40308 0.40390 0.40479 0.43783 Eigenvalues --- 0.49073 0.53656 Eigenvectors required to have negative eigenvalues: R12 R4 D30 D2 A5 1 0.52157 -0.40519 -0.16613 -0.16525 0.16142 A20 D1 D3 A25 R3 1 0.15276 -0.14134 0.14109 -0.13994 0.13595 RFO step: Lambda0=3.591788678D-04 Lambda=-3.71057532D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.04409011 RMS(Int)= 0.00333000 Iteration 2 RMS(Cart)= 0.00257942 RMS(Int)= 0.00209202 Iteration 3 RMS(Cart)= 0.00001065 RMS(Int)= 0.00209199 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00209199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02624 -0.00234 0.00000 -0.00200 -0.00229 2.02395 R2 2.02963 -0.00566 0.00000 -0.01026 -0.00984 2.01979 R3 2.62379 -0.01691 0.00000 -0.02383 -0.02353 2.60027 R4 4.11473 0.00410 0.00000 -0.01191 -0.01031 4.10442 R5 4.31249 0.00564 0.00000 0.07066 0.07063 4.38313 R6 4.31782 0.00759 0.00000 0.12496 0.12451 4.44233 R7 4.32302 0.01051 0.00000 0.12888 0.12812 4.45113 R8 2.03271 0.00044 0.00000 -0.00047 -0.00047 2.03224 R9 2.62355 -0.01658 0.00000 -0.01833 -0.01856 2.60499 R10 2.02950 -0.00383 0.00000 -0.00515 -0.00515 2.02435 R11 2.02630 -0.00024 0.00000 0.00031 0.00031 2.02661 R12 4.15740 0.02324 0.00000 -0.00829 -0.00872 4.14868 R13 2.02624 -0.00023 0.00000 0.00106 0.00106 2.02730 R14 2.02963 -0.00493 0.00000 -0.01122 -0.01098 2.01865 R15 2.62379 -0.01230 0.00000 -0.02053 -0.02030 2.60349 R16 2.03271 0.00042 0.00000 -0.00024 -0.00024 2.03246 R17 2.62355 -0.01708 0.00000 -0.01884 -0.01914 2.60441 R18 2.02950 -0.00440 0.00000 -0.00538 -0.00538 2.02413 R19 2.02630 -0.00027 0.00000 0.00033 0.00033 2.02663 A1 2.04940 0.00084 0.00000 0.00254 -0.00112 2.04828 A2 2.11912 -0.00275 0.00000 -0.00946 -0.01190 2.10722 A3 1.60728 0.00181 0.00000 0.03133 0.03146 1.63874 A4 2.11467 0.00191 0.00000 0.00693 0.00256 2.11722 A5 1.90924 0.00264 0.00000 0.06609 0.06567 1.97491 A6 1.67176 0.00356 0.00000 0.02879 0.02966 1.70142 A7 1.47538 0.00416 0.00000 0.02979 0.03115 1.50652 A8 2.05665 0.00281 0.00000 0.01303 0.01238 2.06904 A9 2.16956 -0.00532 0.00000 -0.02409 -0.02759 2.14197 A10 2.05697 0.00251 0.00000 0.01106 0.01040 2.06737 A11 2.11462 0.00298 0.00000 0.00408 -0.00527 2.10935 A12 2.11890 -0.00246 0.00000 -0.00591 -0.01015 2.10875 A13 1.59492 0.00523 0.00000 0.05804 0.05903 1.65395 A14 2.04967 -0.00052 0.00000 0.00183 -0.00446 2.04521 A15 1.44546 0.00836 0.00000 0.09796 0.09777 1.54323 A16 1.67063 0.00250 0.00000 0.02958 0.02910 1.69973 A17 1.67397 0.00002 0.00000 0.01780 0.01784 1.69181 A18 1.61271 0.00727 0.00000 0.05762 0.05766 1.67037 A19 1.40153 0.00121 0.00000 0.02479 0.02537 1.42690 A20 1.90290 -0.00061 0.00000 0.03118 0.03000 1.93290 A21 1.41916 0.00691 0.00000 0.05611 0.05683 1.47599 A22 2.04940 -0.00194 0.00000 -0.01099 -0.01345 2.03595 A23 2.11912 -0.00270 0.00000 -0.00865 -0.01087 2.10825 A24 2.11467 0.00464 0.00000 0.01964 0.01606 2.13073 A25 1.50696 0.00046 0.00000 -0.03395 -0.03326 1.47370 A26 2.05665 0.00163 0.00000 0.00598 0.00564 2.06230 A27 2.16956 -0.00336 0.00000 -0.01661 -0.01989 2.14967 A28 2.05697 0.00173 0.00000 0.01063 0.01021 2.06718 A29 1.66226 -0.00174 0.00000 0.02479 0.02554 1.68781 A30 1.43164 0.00933 0.00000 0.10035 0.10028 1.53192 A31 1.61443 0.00881 0.00000 0.06683 0.06640 1.68083 A32 2.11462 0.00246 0.00000 0.00170 -0.00555 2.10907 A33 2.11890 -0.00237 0.00000 -0.00657 -0.01107 2.10783 A34 2.04967 -0.00009 0.00000 0.00487 -0.00433 2.04534 D1 0.00000 -0.00570 0.00000 -0.07577 -0.07587 -0.07587 D2 3.14159 0.00232 0.00000 0.03165 0.03114 -3.11045 D3 3.14159 0.00577 0.00000 0.08254 0.08321 -3.05838 D4 0.00000 0.01379 0.00000 0.18996 0.19022 0.19022 D5 1.67583 -0.00179 0.00000 -0.02227 -0.02246 1.65337 D6 -1.46576 0.00623 0.00000 0.08515 0.08455 -1.38122 D7 1.23248 -0.00007 0.00000 -0.01391 -0.01415 1.21832 D8 -1.90911 0.00796 0.00000 0.09351 0.09285 -1.81626 D9 -1.07472 -0.00077 0.00000 0.00797 0.00738 -1.06734 D10 3.08043 0.00088 0.00000 0.00615 0.00550 3.08593 D11 3.08146 0.00138 0.00000 0.01003 0.01018 3.09164 D12 0.95342 0.00303 0.00000 0.00822 0.00831 0.96173 D13 0.00000 -0.01841 0.00000 -0.21796 -0.21711 -0.21711 D14 3.14159 0.00031 0.00000 0.00174 0.00179 -3.13980 D15 1.43888 -0.00561 0.00000 -0.06836 -0.06761 1.37126 D16 3.14159 -0.01038 0.00000 -0.11052 -0.11020 3.03140 D17 0.00000 0.00833 0.00000 0.10917 0.10870 0.10870 D18 -1.70271 0.00241 0.00000 0.03907 0.03930 -1.66342 D19 -0.97566 -0.00376 0.00000 -0.01088 -0.01102 -0.98668 D20 1.13243 -0.00087 0.00000 -0.00950 -0.01079 1.12163 D21 -3.10241 -0.00238 0.00000 -0.01595 -0.01511 -3.11753 D22 1.14037 -0.00186 0.00000 -0.01919 -0.01807 1.12230 D23 -3.03473 0.00103 0.00000 -0.01781 -0.01785 -3.05258 D24 -0.98639 -0.00047 0.00000 -0.02427 -0.02217 -1.00855 D25 -3.10063 -0.00220 0.00000 -0.01529 -0.01457 -3.11520 D26 -0.99255 0.00069 0.00000 -0.01392 -0.01434 -1.00689 D27 1.05580 -0.00082 0.00000 -0.02037 -0.01867 1.03713 D28 -0.33476 0.00282 0.00000 0.01603 0.01634 -0.31842 D29 1.21421 0.00328 0.00000 0.05743 0.05670 1.27092 D30 -1.92738 -0.00692 0.00000 -0.07868 -0.08010 -2.00748 D31 1.71773 -0.00320 0.00000 -0.02664 -0.02691 1.69082 D32 -1.42386 0.00416 0.00000 0.07193 0.07112 -1.35275 D33 1.27340 -0.00025 0.00000 -0.01065 -0.01101 1.26239 D34 -1.86819 0.00712 0.00000 0.08791 0.08701 -1.78117 D35 0.00000 -0.00740 0.00000 -0.08242 -0.08212 -0.08212 D36 3.14159 -0.00003 0.00000 0.01615 0.01591 -3.12569 D37 3.14159 0.00320 0.00000 0.05915 0.06025 -3.08134 D38 0.00000 0.01057 0.00000 0.15771 0.15828 0.15828 D39 1.46327 -0.00886 0.00000 -0.08672 -0.08588 1.37739 D40 0.00000 -0.01880 0.00000 -0.21890 -0.21801 -0.21801 D41 3.14159 0.00009 0.00000 0.00671 0.00660 -3.13500 D42 -1.67832 -0.00149 0.00000 0.01186 0.01241 -1.66591 D43 3.14159 -0.01143 0.00000 -0.12031 -0.11973 3.02187 D44 0.00000 0.00746 0.00000 0.10529 0.10488 0.10488 Item Value Threshold Converged? Maximum Force 0.023239 0.000450 NO RMS Force 0.006664 0.000300 NO Maximum Displacement 0.212675 0.001800 NO RMS Displacement 0.045324 0.001200 NO Predicted change in Energy=-2.477840D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220430 -0.193489 0.158360 2 1 0 -2.140775 0.353770 0.182246 3 1 0 -1.279469 -1.257584 0.239643 4 6 0 -0.011329 0.461454 0.208430 5 1 0 -0.008650 1.536835 0.200479 6 6 0 1.197076 -0.198785 0.144348 7 1 0 1.247720 -1.263551 0.250482 8 1 0 2.121915 0.342420 0.187793 9 6 0 -1.287127 -0.500433 -1.990773 10 1 0 -2.204477 -1.056167 -2.013812 11 1 0 -1.370555 0.563848 -2.028818 12 6 0 -0.071152 -1.142587 -2.075209 13 1 0 -0.064801 -2.218037 -2.086974 14 6 0 1.136278 -0.479508 -2.032166 15 1 0 1.181200 0.586291 -2.128891 16 1 0 2.060805 -1.017781 -2.107354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071027 0.000000 3 H 1.068827 1.828006 0.000000 4 C 1.376003 2.132328 2.136409 0.000000 5 H 2.112867 2.438429 3.070064 1.075414 0.000000 6 C 2.417552 3.383490 2.695072 1.378500 2.114072 7 H 2.691706 3.755301 2.527219 2.136027 3.069711 8 H 3.385164 4.262709 3.759270 2.136662 2.442559 9 C 2.171966 2.486039 2.355439 2.718341 3.253697 10 H 2.535921 2.610489 2.444232 3.471517 4.055663 11 H 2.319450 2.350782 2.910641 2.619782 2.787697 12 C 2.685229 3.408596 2.613770 2.791332 3.515958 13 H 3.236634 4.009143 2.794824 3.528656 4.397120 14 C 3.230214 4.041912 3.406222 2.687505 3.218882 15 H 3.406964 4.053509 3.881330 2.626933 2.783027 16 H 4.071783 4.977619 4.089416 3.441617 4.016814 6 7 8 9 10 6 C 0.000000 7 H 1.071240 0.000000 8 H 1.072435 1.829560 0.000000 9 C 3.289528 3.468576 4.132568 0.000000 10 H 4.118656 4.133727 5.051810 1.072801 0.000000 11 H 3.449202 3.923004 4.142432 1.068224 1.822114 12 C 2.724996 2.676358 3.483672 1.377710 2.135957 13 H 3.263206 2.845603 4.063525 2.110332 2.435880 14 C 2.195386 2.416118 2.564228 2.423848 3.390209 15 H 2.405039 3.014591 2.512259 2.700496 3.764800 16 H 2.546949 2.506172 2.668630 3.389673 4.266480 11 12 13 14 15 11 H 0.000000 12 C 2.145349 0.000000 13 H 3.073641 1.075534 0.000000 14 C 2.715293 1.378192 2.113783 0.000000 15 H 2.553815 2.135483 3.068963 1.071122 0.000000 16 H 3.779147 2.135849 2.441153 1.072446 1.829540 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 -0.762455 -1.392747 0.270583 2 1 0 -0.774036 -2.338875 -0.231221 3 1 0 -0.426908 -1.379012 1.285280 4 6 0 -1.330455 -0.281924 -0.309789 5 1 0 -1.723090 -0.367266 -1.307321 6 6 0 -1.307470 0.962539 0.282704 7 1 0 -1.019408 1.077664 1.308044 8 1 0 -1.761496 1.807739 -0.196478 9 6 0 1.299515 -0.967841 -0.263427 10 1 0 1.738852 -1.808951 0.236992 11 1 0 0.957995 -1.129526 -1.262588 12 6 0 1.332340 0.286874 0.304637 13 1 0 1.740640 0.385267 1.294780 14 6 0 0.768026 1.396911 -0.285940 15 1 0 0.449000 1.372637 -1.308160 16 1 0 0.821437 2.357439 0.188059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5457130 3.8951064 2.4234820 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 230.5228791238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Chair_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.962785 -0.002193 0.001214 0.270258 Ang= -31.36 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=4724575. 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) = -231.600816407 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 0.002426882 -0.000283289 -0.024918099 2 1 -0.001738920 -0.000765285 0.007519599 3 1 -0.001162041 0.000570484 0.015245044 4 6 0.000561896 -0.000532614 0.035368000 5 1 -0.000029067 0.000162556 -0.001395893 6 6 -0.006192143 -0.000162461 -0.026474551 7 1 0.001326501 0.001830003 0.011128349 8 1 0.000669450 -0.000970176 0.003661678 9 6 0.005886592 -0.000532472 0.027909200 10 1 -0.000437795 0.000638329 -0.004730327 11 1 0.000102732 0.000346542 -0.017719616 12 6 -0.000340112 0.000894926 -0.035889611 13 1 0.000129759 -0.000158817 0.001243333 14 6 -0.002907372 -0.000069584 0.025363750 15 1 0.001229032 -0.001952665 -0.011701729 16 1 0.000474606 0.000984522 -0.004609128 ------------------------------------------------------------------- Cartesian Forces: Max 0.035889611 RMS 0.011470613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010452335 RMS 0.003079084 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 --- -0.05375 0.00816 0.01040 0.01260 0.01376 Eigenvalues --- 0.01449 0.01992 0.02244 0.02476 0.02593 Eigenvalues --- 0.02853 0.03671 0.03895 0.04894 0.05156 Eigenvalues --- 0.06110 0.06232 0.07078 0.07143 0.07327 Eigenvalues --- 0.07583 0.08934 0.09367 0.12336 0.14280 Eigenvalues --- 0.14818 0.14963 0.17041 0.32276 0.32794 Eigenvalues --- 0.36593 0.37617 0.38831 0.39001 0.39759 Eigenvalues --- 0.39807 0.40307 0.40389 0.40479 0.43731 Eigenvalues --- 0.49068 0.53787 Eigenvectors required to have negative eigenvalues: R12 R4 D30 D2 A5 1 -0.52079 0.40766 0.16776 0.16413 -0.16321 A20 D3 D1 A25 R17 1 -0.15082 -0.14252 0.14016 0.13884 0.13510 RFO step: Lambda0=1.837737380D-05 Lambda=-1.94909698D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.02868854 RMS(Int)= 0.00223175 Iteration 2 RMS(Cart)= 0.00152008 RMS(Int)= 0.00164246 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00164246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00164246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02395 -0.00017 0.00000 0.00109 0.00101 2.02496 R2 2.01979 -0.00096 0.00000 0.00096 0.00153 2.02132 R3 2.60027 -0.00182 0.00000 0.00329 0.00352 2.60379 R4 4.10442 -0.00006 0.00000 -0.08026 -0.07996 4.02446 R5 4.38313 0.00331 0.00000 0.06052 0.06097 4.44410 R6 4.44233 0.00559 0.00000 0.13916 0.13886 4.58120 R7 4.45113 0.00612 0.00000 0.08680 0.08630 4.53744 R8 2.03224 0.00017 0.00000 -0.00055 -0.00055 2.03169 R9 2.60499 -0.00182 0.00000 0.00354 0.00340 2.60838 R10 2.02435 -0.00065 0.00000 0.00060 0.00060 2.02495 R11 2.02661 0.00024 0.00000 0.00130 0.00130 2.02791 R12 4.14868 0.00597 0.00000 -0.08864 -0.08890 4.05977 R13 2.02730 0.00015 0.00000 0.00089 0.00089 2.02819 R14 2.01865 -0.00077 0.00000 -0.00057 -0.00032 2.01833 R15 2.60349 -0.00127 0.00000 0.00133 0.00148 2.60497 R16 2.03246 0.00015 0.00000 -0.00068 -0.00068 2.03179 R17 2.60441 -0.00172 0.00000 0.00402 0.00379 2.60820 R18 2.02413 -0.00083 0.00000 0.00062 0.00062 2.02475 R19 2.02663 0.00024 0.00000 0.00136 0.00136 2.02799 A1 2.04828 -0.00034 0.00000 -0.00613 -0.01123 2.03704 A2 2.10722 -0.00088 0.00000 -0.00672 -0.00978 2.09743 A3 1.63874 0.00152 0.00000 0.03840 0.03828 1.67702 A4 2.11722 0.00015 0.00000 -0.01070 -0.01597 2.10126 A5 1.97491 0.00297 0.00000 0.08212 0.08187 2.05678 A6 1.70142 0.00190 0.00000 0.02879 0.02923 1.73065 A7 1.50652 0.00213 0.00000 0.02331 0.02472 1.53125 A8 2.06904 0.00058 0.00000 0.00430 0.00371 2.07275 A9 2.14197 -0.00166 0.00000 -0.01807 -0.02112 2.12085 A10 2.06737 0.00063 0.00000 0.00473 0.00406 2.07143 A11 2.10935 0.00002 0.00000 -0.01298 -0.01881 2.09054 A12 2.10875 -0.00079 0.00000 -0.00622 -0.00877 2.09997 A13 1.65395 0.00267 0.00000 0.04861 0.04933 1.70327 A14 2.04521 -0.00109 0.00000 -0.01194 -0.01576 2.02945 A15 1.54323 0.00461 0.00000 0.07362 0.07410 1.61733 A16 1.69973 0.00144 0.00000 0.02333 0.02293 1.72266 A17 1.69181 0.00065 0.00000 0.02171 0.02138 1.71319 A18 1.67037 0.00363 0.00000 0.04763 0.04803 1.71840 A19 1.42690 0.00103 0.00000 0.02915 0.02950 1.45639 A20 1.93290 0.00105 0.00000 0.06414 0.06369 1.99658 A21 1.47599 0.00371 0.00000 0.04451 0.04554 1.52153 A22 2.03595 -0.00111 0.00000 -0.00746 -0.01143 2.02452 A23 2.10825 -0.00073 0.00000 -0.00360 -0.00641 2.10184 A24 2.13073 0.00098 0.00000 -0.00835 -0.01314 2.11759 A25 1.47370 -0.00118 0.00000 -0.06831 -0.06783 1.40587 A26 2.06230 0.00039 0.00000 0.00457 0.00414 2.06644 A27 2.14967 -0.00121 0.00000 -0.01843 -0.02145 2.12822 A28 2.06718 0.00043 0.00000 0.00596 0.00546 2.07264 A29 1.68781 0.00032 0.00000 0.03056 0.03131 1.71912 A30 1.53192 0.00487 0.00000 0.07645 0.07675 1.60867 A31 1.68083 0.00375 0.00000 0.04227 0.04188 1.72271 A32 2.10907 0.00004 0.00000 -0.01336 -0.01838 2.09069 A33 2.10783 -0.00082 0.00000 -0.00694 -0.00962 2.09821 A34 2.04534 -0.00115 0.00000 -0.01232 -0.01727 2.02807 D1 -0.07587 -0.00384 0.00000 -0.08692 -0.08655 -0.16241 D2 -3.11045 0.00114 0.00000 0.01277 0.01275 -3.09770 D3 -3.05838 0.00427 0.00000 0.09125 0.09105 -2.96734 D4 0.19022 0.00925 0.00000 0.19094 0.19035 0.38057 D5 1.65337 -0.00105 0.00000 -0.02499 -0.02525 1.62811 D6 -1.38122 0.00393 0.00000 0.07470 0.07405 -1.30717 D7 1.21832 -0.00066 0.00000 -0.01910 -0.01861 1.19971 D8 -1.81626 0.00432 0.00000 0.08060 0.08069 -1.73557 D9 -1.06734 0.00020 0.00000 0.01826 0.01701 -1.05033 D10 3.08593 0.00007 0.00000 0.00793 0.00741 3.09334 D11 3.09164 0.00049 0.00000 0.01294 0.01276 3.10440 D12 0.96173 0.00036 0.00000 0.00261 0.00315 0.96489 D13 -0.21711 -0.01029 0.00000 -0.17789 -0.17671 -0.39382 D14 -3.13980 -0.00008 0.00000 -0.00721 -0.00734 3.13604 D15 1.37126 -0.00330 0.00000 -0.06395 -0.06359 1.30767 D16 3.03140 -0.00531 0.00000 -0.07827 -0.07746 2.95394 D17 0.10870 0.00490 0.00000 0.09242 0.09191 0.20061 D18 -1.66342 0.00168 0.00000 0.03568 0.03566 -1.62776 D19 -0.98668 -0.00080 0.00000 -0.00279 -0.00268 -0.98935 D20 1.12163 -0.00020 0.00000 -0.00680 -0.00696 1.11468 D21 -3.11753 -0.00080 0.00000 -0.01069 -0.01032 -3.12784 D22 1.12230 -0.00036 0.00000 -0.00903 -0.00823 1.11407 D23 -3.05258 0.00024 0.00000 -0.01304 -0.01251 -3.06509 D24 -1.00855 -0.00036 0.00000 -0.01693 -0.01587 -1.02442 D25 -3.11520 -0.00079 0.00000 -0.01056 -0.01018 -3.12538 D26 -1.00689 -0.00019 0.00000 -0.01457 -0.01446 -1.02135 D27 1.03713 -0.00080 0.00000 -0.01845 -0.01782 1.01931 D28 -0.31842 0.00119 0.00000 0.00171 0.00192 -0.31650 D29 1.27092 0.00251 0.00000 0.06599 0.06518 1.33610 D30 -2.00748 -0.00466 0.00000 -0.09417 -0.09422 -2.10170 D31 1.69082 -0.00154 0.00000 -0.03013 -0.03047 1.66034 D32 -1.35275 0.00303 0.00000 0.06529 0.06456 -1.28819 D33 1.26239 -0.00068 0.00000 -0.02135 -0.02077 1.24162 D34 -1.78117 0.00389 0.00000 0.07407 0.07426 -1.70692 D35 -0.08212 -0.00442 0.00000 -0.08501 -0.08485 -0.16697 D36 -3.12569 0.00015 0.00000 0.01041 0.01019 -3.11550 D37 -3.08134 0.00306 0.00000 0.08199 0.08195 -2.99939 D38 0.15828 0.00764 0.00000 0.17741 0.17698 0.33526 D39 1.37739 -0.00454 0.00000 -0.07392 -0.07358 1.30381 D40 -0.21801 -0.01045 0.00000 -0.18011 -0.17899 -0.39700 D41 -3.13500 -0.00008 0.00000 -0.00607 -0.00631 -3.14131 D42 -1.66591 0.00005 0.00000 0.02182 0.02185 -1.64406 D43 3.02187 -0.00586 0.00000 -0.08436 -0.08355 2.93832 D44 0.10488 0.00451 0.00000 0.08968 0.08912 0.19401 Item Value Threshold Converged? Maximum Force 0.010452 0.000450 NO RMS Force 0.003079 0.000300 NO Maximum Displacement 0.137922 0.001800 NO RMS Displacement 0.029039 0.001200 NO Predicted change in Energy=-1.257383D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222125 -0.198417 0.142023 2 1 0 -2.142557 0.346977 0.201948 3 1 0 -1.276097 -1.252979 0.312628 4 6 0 -0.017473 0.463029 0.241108 5 1 0 -0.014854 1.538047 0.226220 6 6 0 1.184407 -0.204205 0.116590 7 1 0 1.229138 -1.258906 0.300531 8 1 0 2.111491 0.330976 0.192028 9 6 0 -1.272944 -0.496195 -1.966097 10 1 0 -2.194080 -1.044359 -2.020324 11 1 0 -1.351120 0.562961 -2.079289 12 6 0 -0.065042 -1.145015 -2.108375 13 1 0 -0.060010 -2.220143 -2.117120 14 6 0 1.138579 -0.476183 -2.013971 15 1 0 1.175910 0.579966 -2.190505 16 1 0 2.063007 -1.008857 -2.129611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071560 0.000000 3 H 1.069635 1.822872 0.000000 4 C 1.377866 2.128612 2.129304 0.000000 5 H 2.116577 2.438515 3.063988 1.075124 0.000000 6 C 2.406673 3.373393 2.681872 1.380297 2.117944 7 H 2.675528 3.735895 2.505272 2.126648 3.062024 8 H 3.375759 4.254090 3.741552 2.133620 2.445309 9 C 2.129654 2.483462 2.401108 2.714419 3.244563 10 H 2.517154 2.622396 2.515727 3.481941 4.057685 11 H 2.351716 2.424266 3.004087 2.678217 2.837565 12 C 2.701699 3.446694 2.709163 2.847479 3.556920 13 H 3.246785 4.037967 2.884085 3.572458 4.429139 14 C 3.209110 4.043977 3.441967 2.702583 3.225832 15 H 3.434697 4.097602 3.954454 2.711195 2.859441 16 H 4.075442 4.996121 4.144122 3.480683 4.044029 6 7 8 9 10 6 C 0.000000 7 H 1.071555 0.000000 8 H 1.073124 1.821550 0.000000 9 C 3.234412 3.461177 4.098307 0.000000 10 H 4.084903 4.141356 5.032295 1.073273 0.000000 11 H 3.440832 3.954805 4.147575 1.068052 1.815912 12 C 2.719690 2.736915 3.493952 1.378491 2.133234 13 H 3.256077 2.903604 4.068881 2.113294 2.438461 14 C 2.148340 2.444950 2.542538 2.412082 3.380752 15 H 2.436736 3.096700 2.571726 2.684282 3.744894 16 H 2.542601 2.581367 2.680954 3.379073 4.258638 11 12 13 14 15 11 H 0.000000 12 C 2.138230 0.000000 13 H 3.068235 1.075175 0.000000 14 C 2.698646 1.380200 2.118644 0.000000 15 H 2.529534 2.126563 3.061617 1.071452 0.000000 16 H 3.758911 2.132506 2.444294 1.073164 1.820717 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 -0.937087 -1.271136 0.262006 2 1 0 -1.113953 -2.207840 -0.227428 3 1 0 -0.693004 -1.310904 1.302661 4 6 0 -1.386401 -0.098137 -0.304302 5 1 0 -1.777118 -0.123583 -1.305594 6 6 0 -1.129679 1.127780 0.275736 7 1 0 -0.906793 1.185152 1.322283 8 1 0 -1.484543 2.029861 -0.184607 9 6 0 1.123534 -1.130644 -0.257151 10 1 0 1.463179 -2.028288 0.223255 11 1 0 0.836763 -1.227584 -1.281408 12 6 0 1.389164 0.102309 0.299182 13 1 0 1.801021 0.137428 1.291725 14 6 0 0.941483 1.274486 -0.275739 15 1 0 0.703780 1.298153 -1.320223 16 1 0 1.164583 2.219657 0.180943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5807315 3.8895271 2.4279311 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 230.6031666343 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\si211\3rdyearphyscomp\TS_Chair_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997491 -0.001048 -0.000055 0.070785 Ang= -8.12 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=4724575. 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) = -231.612978730 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 0.000935669 0.000278613 -0.015093579 2 1 -0.001992347 -0.000773656 0.005010638 3 1 -0.001433881 0.000053378 0.007774342 4 6 0.000301612 -0.000877241 0.018646993 5 1 -0.000053039 0.000208159 -0.001310076 6 6 -0.002273336 0.000504766 -0.016606978 7 1 0.001673739 0.000640202 0.004792214 8 1 0.000805962 -0.000756134 0.001881279 9 6 0.001990420 -0.001200102 0.018777900 10 1 -0.000563402 0.000450496 -0.003039446 11 1 -0.000032003 0.001005148 -0.011462879 12 6 -0.000961058 0.001044361 -0.019616693 13 1 0.000224312 -0.000194745 0.001180676 14 6 -0.000837197 -0.000356601 0.016075295 15 1 0.001508708 -0.000715875 -0.005049759 16 1 0.000705840 0.000689230 -0.001959928 ------------------------------------------------------------------- Cartesian Forces: Max 0.019616693 RMS 0.006714823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005150815 RMS 0.001581931 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 --- -0.05343 0.00808 0.01096 0.01334 0.01373 Eigenvalues --- 0.01486 0.02019 0.02217 0.02461 0.02597 Eigenvalues --- 0.02828 0.03635 0.03863 0.04858 0.05126 Eigenvalues --- 0.06106 0.06219 0.07026 0.07075 0.07276 Eigenvalues --- 0.07470 0.08856 0.09355 0.12123 0.14155 Eigenvalues --- 0.14546 0.14693 0.16833 0.32145 0.32706 Eigenvalues --- 0.36510 0.37524 0.38818 0.38999 0.39759 Eigenvalues --- 0.39807 0.40306 0.40386 0.40484 0.43633 Eigenvalues --- 0.49050 0.53926 Eigenvectors required to have negative eigenvalues: R12 R4 D30 A5 D2 1 -0.52482 0.40956 0.16388 -0.16298 0.16128 A20 D3 A25 R9 D1 1 -0.14863 -0.13966 0.13595 0.13570 0.13513 RFO step: Lambda0=1.468918445D-06 Lambda=-8.84817919D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.02134088 RMS(Int)= 0.00171767 Iteration 2 RMS(Cart)= 0.00115527 RMS(Int)= 0.00123248 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00123247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02496 0.00072 0.00000 0.00349 0.00340 2.02836 R2 2.02132 0.00029 0.00000 0.00426 0.00445 2.02577 R3 2.60379 0.00118 0.00000 0.00847 0.00852 2.61231 R4 4.02446 -0.00138 0.00000 -0.10298 -0.10307 3.92139 R5 4.44410 0.00185 0.00000 0.06103 0.06123 4.50532 R6 4.58120 0.00359 0.00000 0.14420 0.14410 4.72530 R7 4.53744 0.00255 0.00000 0.03382 0.03376 4.57120 R8 2.03169 0.00023 0.00000 0.00037 0.00037 2.03206 R9 2.60838 0.00115 0.00000 0.00894 0.00892 2.61730 R10 2.02495 0.00026 0.00000 0.00236 0.00236 2.02731 R11 2.02791 0.00045 0.00000 0.00276 0.00276 2.03067 R12 4.05977 -0.00096 0.00000 -0.12689 -0.12707 3.93271 R13 2.02819 0.00041 0.00000 0.00172 0.00172 2.02992 R14 2.01833 0.00057 0.00000 0.00466 0.00503 2.02336 R15 2.60497 0.00106 0.00000 0.00641 0.00644 2.61141 R16 2.03179 0.00019 0.00000 0.00003 0.00003 2.03182 R17 2.60820 0.00125 0.00000 0.00936 0.00931 2.61751 R18 2.02475 0.00018 0.00000 0.00249 0.00249 2.02724 R19 2.02799 0.00048 0.00000 0.00280 0.00280 2.03079 A1 2.03704 -0.00108 0.00000 -0.02191 -0.02596 2.01108 A2 2.09743 -0.00016 0.00000 -0.00771 -0.01003 2.08741 A3 1.67702 0.00105 0.00000 0.04118 0.04093 1.71795 A4 2.10126 -0.00005 0.00000 -0.01444 -0.01825 2.08301 A5 2.05678 0.00192 0.00000 0.06483 0.06429 2.12107 A6 1.73065 0.00084 0.00000 0.02435 0.02432 1.75497 A7 1.53125 0.00102 0.00000 0.02199 0.02327 1.55452 A8 2.07275 -0.00011 0.00000 -0.00157 -0.00210 2.07064 A9 2.12085 -0.00027 0.00000 -0.01155 -0.01379 2.10706 A10 2.07143 -0.00011 0.00000 -0.00232 -0.00290 2.06853 A11 2.09054 -0.00027 0.00000 -0.00770 -0.01079 2.07975 A12 2.09997 -0.00014 0.00000 -0.00962 -0.01106 2.08891 A13 1.70327 0.00133 0.00000 0.04189 0.04211 1.74538 A14 2.02945 -0.00107 0.00000 -0.02318 -0.02500 2.00445 A15 1.61733 0.00191 0.00000 0.04665 0.04677 1.66410 A16 1.72266 0.00067 0.00000 0.01867 0.01851 1.74117 A17 1.71319 0.00071 0.00000 0.02401 0.02392 1.73711 A18 1.71840 0.00156 0.00000 0.03906 0.03953 1.75793 A19 1.45639 0.00063 0.00000 0.02613 0.02647 1.48287 A20 1.99658 0.00126 0.00000 0.07932 0.07967 2.07625 A21 1.52153 0.00189 0.00000 0.03931 0.04006 1.56159 A22 2.02452 -0.00086 0.00000 -0.01500 -0.01970 2.00481 A23 2.10184 -0.00011 0.00000 -0.00553 -0.00852 2.09332 A24 2.11759 -0.00019 0.00000 -0.02312 -0.02788 2.08971 A25 1.40587 -0.00127 0.00000 -0.07818 -0.07793 1.32794 A26 2.06644 0.00011 0.00000 0.00270 0.00198 2.06842 A27 2.12822 -0.00038 0.00000 -0.01661 -0.01897 2.10925 A28 2.07264 -0.00017 0.00000 -0.00114 -0.00174 2.07090 A29 1.71912 0.00075 0.00000 0.03122 0.03179 1.75092 A30 1.60867 0.00195 0.00000 0.05110 0.05097 1.65964 A31 1.72271 0.00121 0.00000 0.02390 0.02375 1.74646 A32 2.09069 -0.00027 0.00000 -0.00889 -0.01171 2.07898 A33 2.09821 -0.00016 0.00000 -0.00895 -0.01031 2.08790 A34 2.02807 -0.00108 0.00000 -0.02310 -0.02514 2.00293 D1 -0.16241 -0.00222 0.00000 -0.08378 -0.08327 -0.24568 D2 -3.09770 0.00050 0.00000 0.00309 0.00333 -3.09437 D3 -2.96734 0.00242 0.00000 0.07179 0.07130 -2.89603 D4 0.38057 0.00515 0.00000 0.15866 0.15790 0.53847 D5 1.62811 -0.00049 0.00000 -0.02152 -0.02196 1.60615 D6 -1.30717 0.00224 0.00000 0.06535 0.06464 -1.24253 D7 1.19971 -0.00055 0.00000 -0.01609 -0.01546 1.18426 D8 -1.73557 0.00218 0.00000 0.07078 0.07114 -1.66442 D9 -1.05033 0.00034 0.00000 0.01558 0.01425 -1.03608 D10 3.09334 -0.00016 0.00000 0.00457 0.00440 3.09774 D11 3.10440 0.00005 0.00000 0.00751 0.00677 3.11117 D12 0.96489 -0.00045 0.00000 -0.00350 -0.00308 0.96181 D13 -0.39382 -0.00475 0.00000 -0.13457 -0.13381 -0.52763 D14 3.13604 -0.00017 0.00000 -0.01035 -0.01047 3.12557 D15 1.30767 -0.00178 0.00000 -0.05665 -0.05626 1.25142 D16 2.95394 -0.00202 0.00000 -0.04785 -0.04741 2.90653 D17 0.20061 0.00256 0.00000 0.07637 0.07593 0.27654 D18 -1.62776 0.00095 0.00000 0.03007 0.03015 -1.59761 D19 -0.98935 0.00014 0.00000 0.00507 0.00522 -0.98413 D20 1.11468 0.00035 0.00000 0.01014 0.01039 1.12507 D21 -3.12784 -0.00024 0.00000 -0.00076 -0.00069 -3.12854 D22 1.11407 0.00039 0.00000 0.01128 0.01180 1.12586 D23 -3.06509 0.00060 0.00000 0.01636 0.01697 -3.04811 D24 -1.02442 0.00001 0.00000 0.00545 0.00588 -1.01854 D25 -3.12538 -0.00024 0.00000 -0.00079 -0.00072 -3.12610 D26 -1.02135 -0.00004 0.00000 0.00429 0.00445 -1.01690 D27 1.01931 -0.00062 0.00000 -0.00662 -0.00664 1.01268 D28 -0.31650 0.00072 0.00000 0.00514 0.00523 -0.31127 D29 1.33610 0.00172 0.00000 0.07130 0.06983 1.40593 D30 -2.10170 -0.00256 0.00000 -0.08996 -0.08919 -2.19089 D31 1.66034 -0.00067 0.00000 -0.03334 -0.03365 1.62669 D32 -1.28819 0.00193 0.00000 0.05716 0.05663 -1.23156 D33 1.24162 -0.00061 0.00000 -0.03062 -0.03012 1.21150 D34 -1.70692 0.00199 0.00000 0.05988 0.06016 -1.64675 D35 -0.16697 -0.00250 0.00000 -0.08568 -0.08548 -0.25245 D36 -3.11550 0.00010 0.00000 0.00481 0.00480 -3.11070 D37 -2.99939 0.00210 0.00000 0.08439 0.08371 -2.91568 D38 0.33526 0.00470 0.00000 0.17489 0.17400 0.50926 D39 1.30381 -0.00217 0.00000 -0.06212 -0.06197 1.24184 D40 -0.39700 -0.00485 0.00000 -0.13874 -0.13807 -0.53507 D41 -3.14131 -0.00028 0.00000 -0.01614 -0.01624 3.12564 D42 -1.64406 0.00041 0.00000 0.02829 0.02805 -1.61601 D43 2.93832 -0.00227 0.00000 -0.04834 -0.04805 2.89027 D44 0.19401 0.00230 0.00000 0.07427 0.07378 0.26778 Item Value Threshold Converged? Maximum Force 0.005151 0.000450 NO RMS Force 0.001582 0.000300 NO Maximum Displacement 0.105609 0.001800 NO RMS Displacement 0.021566 0.001200 NO Predicted change in Energy=-5.515494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227010 -0.205186 0.120240 2 1 0 -2.146396 0.339418 0.221409 3 1 0 -1.284647 -1.247911 0.362246 4 6 0 -0.021924 0.457359 0.260809 5 1 0 -0.019394 1.532476 0.240186 6 6 0 1.177994 -0.210309 0.080022 7 1 0 1.234258 -1.256295 0.311673 8 1 0 2.104762 0.324537 0.178855 9 6 0 -1.266636 -0.489987 -1.934851 10 1 0 -2.190116 -1.031785 -2.021521 11 1 0 -1.339698 0.559280 -2.135175 12 6 0 -0.063673 -1.142294 -2.127245 13 1 0 -0.057100 -2.217465 -2.127151 14 6 0 1.139302 -0.470720 -1.984356 15 1 0 1.182937 0.576444 -2.213225 16 1 0 2.063571 -1.000865 -2.124132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073359 0.000000 3 H 1.071991 1.811646 0.000000 4 C 1.382374 2.128108 2.124313 0.000000 5 H 2.119479 2.438828 3.057175 1.075318 0.000000 6 C 2.405345 3.372501 2.687167 1.385015 2.120540 7 H 2.683154 3.739421 2.519426 2.125368 3.058431 8 H 3.374129 4.251397 3.740898 2.132405 2.444364 9 C 2.075109 2.472115 2.418973 2.695866 3.221297 10 H 2.489574 2.629229 2.559088 3.482476 4.050036 11 H 2.384115 2.500518 3.083194 2.736358 2.886634 12 C 2.698650 3.471222 2.774797 2.874619 3.572266 13 H 3.235541 4.051981 2.940069 3.585844 4.434836 14 C 3.177934 4.039497 3.462094 2.692683 3.209978 15 H 3.444393 4.131354 4.006281 2.754399 2.894619 16 H 4.061802 5.002175 4.177759 3.487642 4.043088 6 7 8 9 10 6 C 0.000000 7 H 1.072806 0.000000 8 H 1.074583 1.809544 0.000000 9 C 3.180275 3.447980 4.061715 0.000000 10 H 4.054069 4.149764 5.012709 1.074185 0.000000 11 H 3.440660 3.988562 4.156218 1.070715 1.807655 12 C 2.698585 2.765129 3.488811 1.381897 2.131936 13 H 3.228892 2.922210 4.056241 2.117578 2.442694 14 C 2.081098 2.428558 2.498806 2.406524 3.376566 15 H 2.424456 3.120364 2.575901 2.686107 3.741743 16 H 2.503502 2.585759 2.657468 3.374478 4.255037 11 12 13 14 15 11 H 0.000000 12 C 2.126889 0.000000 13 H 3.058666 1.075191 0.000000 14 C 2.688696 1.385127 2.122001 0.000000 15 H 2.523900 2.124968 3.057945 1.072771 0.000000 16 H 3.743850 2.131943 2.444866 1.074646 1.808690 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 -0.999038 -1.208210 0.256006 2 1 0 -1.276875 -2.129637 -0.219261 3 1 0 -0.829899 -1.272003 1.312646 4 6 0 -1.405401 -0.006720 -0.293768 5 1 0 -1.790563 -0.003396 -1.297734 6 6 0 -1.013839 1.197059 0.268248 7 1 0 -0.836437 1.247384 1.325087 8 1 0 -1.327281 2.121294 -0.181499 9 6 0 1.012683 -1.197893 -0.252866 10 1 0 1.317398 -2.119139 0.207925 11 1 0 0.805405 -1.265773 -1.301131 12 6 0 1.409154 0.009217 0.290581 13 1 0 1.813148 0.015493 1.286967 14 6 0 0.997295 1.208542 -0.266707 15 1 0 0.814631 1.258019 -1.322654 16 1 0 1.305349 2.135794 0.180697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5985773 3.9465974 2.4491128 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 231.1387949687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Chair_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999420 -0.000754 -0.001083 0.034037 Ang= -3.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724548. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618257785 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 -0.000075557 0.000384715 -0.006050998 2 1 -0.001268298 -0.000239892 0.002312220 3 1 -0.000980962 -0.000362413 0.001723024 4 6 0.000806009 -0.000455425 0.006963260 5 1 -0.000030208 0.000159532 -0.000779999 6 6 -0.000107103 0.000777292 -0.007576149 7 1 0.000817859 -0.000052051 0.001335788 8 1 0.000401371 -0.000182666 0.000601853 9 6 -0.000524876 -0.000176873 0.007867258 10 1 -0.000433983 -0.000127120 -0.001231783 11 1 -0.000457793 0.000835916 -0.004265798 12 6 0.000277668 0.000143900 -0.007231884 13 1 0.000199205 -0.000215453 0.000826839 14 6 0.000230315 -0.000639947 0.007254502 15 1 0.000778959 0.000033675 -0.001306124 16 1 0.000367394 0.000116810 -0.000442010 ------------------------------------------------------------------- Cartesian Forces: Max 0.007867258 RMS 0.002703362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002488486 RMS 0.000719748 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 --- -0.05294 0.00810 0.01119 0.01350 0.01364 Eigenvalues --- 0.01503 0.02023 0.02210 0.02471 0.02644 Eigenvalues --- 0.02794 0.03595 0.03826 0.04808 0.05060 Eigenvalues --- 0.06082 0.06203 0.06937 0.06990 0.07215 Eigenvalues --- 0.07278 0.08761 0.09330 0.11827 0.13904 Eigenvalues --- 0.14202 0.14310 0.16562 0.31919 0.32600 Eigenvalues --- 0.36363 0.37352 0.38803 0.38997 0.39758 Eigenvalues --- 0.39806 0.40306 0.40382 0.40486 0.43542 Eigenvalues --- 0.49026 0.54029 Eigenvectors required to have negative eigenvalues: R12 R4 A5 D2 D30 1 0.53067 -0.40957 0.16105 -0.15771 -0.15755 A20 R9 D3 R15 R17 1 0.14690 -0.13623 0.13548 0.13514 -0.13475 RFO step: Lambda0=8.714609567D-06 Lambda=-1.96639080D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01556591 RMS(Int)= 0.00066811 Iteration 2 RMS(Cart)= 0.00046982 RMS(Int)= 0.00047548 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00047548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02836 0.00091 0.00000 0.00372 0.00363 2.03199 R2 2.02577 0.00064 0.00000 0.00370 0.00356 2.02933 R3 2.61231 0.00204 0.00000 0.01133 0.01132 2.62363 R4 3.92139 -0.00098 0.00000 -0.08714 -0.08713 3.83426 R5 4.50532 0.00063 0.00000 0.02809 0.02778 4.53310 R6 4.72530 0.00142 0.00000 0.09444 0.09448 4.81978 R7 4.57120 0.00015 0.00000 -0.03102 -0.03079 4.54041 R8 2.03206 0.00017 0.00000 0.00068 0.00068 2.03274 R9 2.61730 0.00120 0.00000 0.00565 0.00561 2.62291 R10 2.02731 0.00038 0.00000 0.00203 0.00203 2.02934 R11 2.03067 0.00031 0.00000 0.00225 0.00225 2.03292 R12 3.93271 -0.00249 0.00000 -0.10422 -0.10426 3.82844 R13 2.02992 0.00054 0.00000 0.00268 0.00268 2.03260 R14 2.02336 0.00089 0.00000 0.00652 0.00688 2.03023 R15 2.61141 0.00226 0.00000 0.01141 0.01145 2.62286 R16 2.03182 0.00022 0.00000 0.00078 0.00078 2.03260 R17 2.61751 0.00130 0.00000 0.00563 0.00565 2.62316 R18 2.02724 0.00034 0.00000 0.00228 0.00228 2.02952 R19 2.03079 0.00032 0.00000 0.00223 0.00223 2.03302 A1 2.01108 -0.00088 0.00000 -0.02234 -0.02358 1.98750 A2 2.08741 0.00015 0.00000 -0.00922 -0.01021 2.07720 A3 1.71795 0.00052 0.00000 0.03555 0.03549 1.75345 A4 2.08301 0.00017 0.00000 -0.00595 -0.00704 2.07597 A5 2.12107 0.00047 0.00000 0.02247 0.02202 2.14309 A6 1.75497 0.00024 0.00000 0.01746 0.01735 1.77232 A7 1.55452 0.00044 0.00000 0.01917 0.01959 1.57410 A8 2.07064 -0.00026 0.00000 -0.00611 -0.00634 2.06430 A9 2.10706 0.00018 0.00000 -0.00491 -0.00583 2.10124 A10 2.06853 -0.00018 0.00000 -0.00340 -0.00370 2.06483 A11 2.07975 -0.00024 0.00000 -0.00529 -0.00629 2.07346 A12 2.08891 0.00007 0.00000 -0.00961 -0.01017 2.07874 A13 1.74538 0.00068 0.00000 0.02979 0.02973 1.77511 A14 2.00445 -0.00041 0.00000 -0.01605 -0.01662 1.98784 A15 1.66410 0.00025 0.00000 0.02007 0.02016 1.68426 A16 1.74117 0.00022 0.00000 0.01254 0.01257 1.75374 A17 1.73711 0.00050 0.00000 0.01847 0.01874 1.75585 A18 1.75793 0.00016 0.00000 0.01955 0.01959 1.77752 A19 1.48287 0.00016 0.00000 0.01304 0.01328 1.49615 A20 2.07625 0.00066 0.00000 0.06079 0.06101 2.13727 A21 1.56159 0.00041 0.00000 0.01871 0.01873 1.58032 A22 2.00481 -0.00057 0.00000 -0.01744 -0.01945 1.98536 A23 2.09332 -0.00005 0.00000 -0.01269 -0.01388 2.07944 A24 2.08971 0.00004 0.00000 -0.01379 -0.01580 2.07391 A25 1.32794 -0.00049 0.00000 -0.05219 -0.05221 1.27573 A26 2.06842 -0.00003 0.00000 -0.00353 -0.00402 2.06440 A27 2.10925 0.00011 0.00000 -0.00747 -0.00845 2.10080 A28 2.07090 -0.00033 0.00000 -0.00504 -0.00549 2.06541 A29 1.75092 0.00060 0.00000 0.02338 0.02354 1.77445 A30 1.65964 0.00028 0.00000 0.02361 0.02354 1.68318 A31 1.74646 0.00013 0.00000 0.00838 0.00838 1.75484 A32 2.07898 -0.00020 0.00000 -0.00418 -0.00507 2.07391 A33 2.08790 0.00006 0.00000 -0.00829 -0.00865 2.07925 A34 2.00293 -0.00038 0.00000 -0.01529 -0.01572 1.98721 D1 -0.24568 -0.00093 0.00000 -0.06498 -0.06469 -0.31037 D2 -3.09437 0.00008 0.00000 -0.00868 -0.00851 -3.10287 D3 -2.89603 0.00058 0.00000 0.02576 0.02556 -2.87047 D4 0.53847 0.00159 0.00000 0.08206 0.08174 0.62021 D5 1.60615 -0.00010 0.00000 -0.01420 -0.01439 1.59176 D6 -1.24253 0.00091 0.00000 0.04210 0.04179 -1.20074 D7 1.18426 -0.00036 0.00000 -0.01229 -0.01198 1.17228 D8 -1.66442 0.00065 0.00000 0.04401 0.04420 -1.62022 D9 -1.03608 0.00008 0.00000 0.00473 0.00431 -1.03177 D10 3.09774 -0.00008 0.00000 0.00574 0.00591 3.10365 D11 3.11117 -0.00031 0.00000 -0.00182 -0.00237 3.10880 D12 0.96181 -0.00047 0.00000 -0.00080 -0.00077 0.96103 D13 -0.52763 -0.00152 0.00000 -0.08640 -0.08613 -0.61376 D14 3.12557 -0.00014 0.00000 -0.01504 -0.01518 3.11039 D15 1.25142 -0.00088 0.00000 -0.04612 -0.04599 1.20543 D16 2.90653 -0.00049 0.00000 -0.02972 -0.02950 2.87702 D17 0.27654 0.00088 0.00000 0.04163 0.04145 0.31799 D18 -1.59761 0.00015 0.00000 0.01055 0.01065 -1.58696 D19 -0.98413 0.00042 0.00000 0.01698 0.01708 -0.96706 D20 1.12507 0.00042 0.00000 0.02387 0.02407 1.14914 D21 -3.12854 0.00012 0.00000 0.01536 0.01539 -3.11315 D22 1.12586 0.00038 0.00000 0.02313 0.02331 1.14917 D23 -3.04811 0.00038 0.00000 0.03002 0.03030 -3.01781 D24 -1.01854 0.00008 0.00000 0.02151 0.02162 -0.99692 D25 -3.12610 0.00006 0.00000 0.01372 0.01368 -3.11242 D26 -1.01690 0.00006 0.00000 0.02062 0.02067 -0.99623 D27 1.01268 -0.00024 0.00000 0.01211 0.01199 1.02467 D28 -0.31127 0.00056 0.00000 0.01084 0.01104 -0.30023 D29 1.40593 0.00077 0.00000 0.04987 0.04900 1.45493 D30 -2.19089 -0.00055 0.00000 -0.05166 -0.05152 -2.24241 D31 1.62669 -0.00020 0.00000 -0.03187 -0.03196 1.59473 D32 -1.23156 0.00085 0.00000 0.03309 0.03290 -1.19865 D33 1.21150 -0.00047 0.00000 -0.03564 -0.03556 1.17594 D34 -1.64675 0.00058 0.00000 0.02932 0.02931 -1.61744 D35 -0.25245 -0.00090 0.00000 -0.06247 -0.06224 -0.31469 D36 -3.11070 0.00016 0.00000 0.00249 0.00263 -3.10807 D37 -2.91568 0.00062 0.00000 0.04548 0.04521 -2.87047 D38 0.50926 0.00168 0.00000 0.11044 0.11008 0.61934 D39 1.24184 -0.00082 0.00000 -0.04171 -0.04162 1.20022 D40 -0.53507 -0.00146 0.00000 -0.08259 -0.08238 -0.61745 D41 3.12564 -0.00024 0.00000 -0.01932 -0.01934 3.10629 D42 -1.61601 0.00019 0.00000 0.02311 0.02305 -1.59297 D43 2.89027 -0.00045 0.00000 -0.01777 -0.01771 2.87256 D44 0.26778 0.00076 0.00000 0.04550 0.04533 0.31311 Item Value Threshold Converged? Maximum Force 0.002488 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.062415 0.001800 NO RMS Displacement 0.015561 0.001200 NO Predicted change in Energy=-1.093477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230590 -0.212483 0.099727 2 1 0 -2.148019 0.330197 0.241332 3 1 0 -1.294908 -1.251373 0.363884 4 6 0 -0.022775 0.450614 0.270155 5 1 0 -0.024624 1.526099 0.249886 6 6 0 1.178016 -0.209747 0.049876 7 1 0 1.251007 -1.249984 0.306378 8 1 0 2.100908 0.331973 0.159869 9 6 0 -1.267030 -0.479576 -1.911291 10 1 0 -2.188772 -1.022742 -2.022128 11 1 0 -1.344204 0.560750 -2.168204 12 6 0 -0.064593 -1.136298 -2.133291 13 1 0 -0.060996 -2.211793 -2.118435 14 6 0 1.141064 -0.470857 -1.958812 15 1 0 1.200067 0.570033 -2.216677 16 1 0 2.061678 -1.008118 -2.104485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075280 0.000000 3 H 1.073875 1.801160 0.000000 4 C 1.388366 2.128847 2.126938 0.000000 5 H 2.121219 2.437019 3.056300 1.075678 0.000000 6 C 2.409123 3.375011 2.701655 1.387984 2.121204 7 H 2.697673 3.748944 2.546565 2.125058 3.055661 8 H 3.376230 4.249708 3.752355 2.129852 2.439656 9 C 2.029005 2.462856 2.402679 2.678083 3.199529 10 H 2.465137 2.637301 2.558186 3.480931 4.042545 11 H 2.398814 2.550516 3.114111 2.775590 2.918964 12 C 2.683161 3.482829 2.786180 2.880380 3.573442 13 H 3.207092 4.047947 2.933744 3.577043 4.425167 14 C 3.151045 4.037373 3.455153 2.678045 3.197656 15 H 3.447630 4.160410 4.025135 2.773796 2.915109 16 H 4.041116 5.001549 4.173570 3.480195 4.039551 6 7 8 9 10 6 C 0.000000 7 H 1.073879 0.000000 8 H 1.075773 1.801773 0.000000 9 C 3.145986 3.442687 4.036250 0.000000 10 H 4.036015 4.160007 4.999771 1.075604 0.000000 11 H 3.446032 4.017143 4.164260 1.074354 1.800577 12 C 2.677460 2.774115 3.479051 1.387956 2.130114 13 H 3.200767 2.919957 4.041688 2.120849 2.439374 14 C 2.025925 2.397960 2.460619 2.408578 3.375854 15 H 2.397041 3.111409 2.552676 2.698427 3.749535 16 H 2.461610 2.554984 2.631479 3.375941 4.251273 11 12 13 14 15 11 H 0.000000 12 C 2.125698 0.000000 13 H 3.055502 1.075604 0.000000 14 C 2.699002 1.388115 2.121623 0.000000 15 H 2.544750 2.125531 3.055893 1.073977 0.000000 16 H 3.750392 2.130326 2.440240 1.075826 1.801532 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 -1.006845 -1.185871 0.256299 2 1 0 -1.345366 -2.097868 -0.201842 3 1 0 -0.859685 -1.261059 1.317382 4 6 0 -1.411405 0.028461 -0.281558 5 1 0 -1.798422 0.037600 -1.285159 6 6 0 -0.954811 1.222689 0.258664 7 1 0 -0.799660 1.284798 1.319460 8 1 0 -1.258423 2.150939 -0.192401 9 6 0 0.956200 -1.222898 -0.255505 10 1 0 1.261142 -2.150013 0.196592 11 1 0 0.801384 -1.289188 -1.316578 12 6 0 1.413018 -0.026986 0.280714 13 1 0 1.805059 -0.034371 1.282299 14 6 0 1.003817 1.185208 -0.257806 15 1 0 0.850060 1.255096 -1.318419 16 1 0 1.344070 2.100450 0.193814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5985415 4.0193933 2.4704138 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 231.7212719602 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\si211\3rdyearphyscomp\TS_Chair_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.000232 -0.001820 0.012775 Ang= -1.48 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) = -231.619299129 A.U. after 11 cycles NFock= 11 Conv=0.84D-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 -0.000073059 0.000593509 -0.000690567 2 1 -0.000491762 0.000169217 0.000024788 3 1 0.000057190 -0.000305946 -0.000350924 4 6 -0.000539709 -0.000123074 0.000599880 5 1 0.000015993 0.000066169 -0.000030307 6 6 0.000998183 0.000135329 -0.000693837 7 1 0.000191761 -0.000243050 -0.000021291 8 1 0.000118594 0.000045812 -0.000054909 9 6 -0.000920409 0.000276358 0.000070374 10 1 -0.000168765 -0.000291246 0.000185223 11 1 0.000009554 -0.000015025 0.000291621 12 6 -0.000397284 -0.000263101 -0.000302115 13 1 0.000090594 -0.000121111 0.000111955 14 6 0.000932105 -0.000010537 0.000799289 15 1 0.000126013 0.000172554 0.000045130 16 1 0.000051001 -0.000085858 0.000015691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998183 RMS 0.000373326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001143020 RMS 0.000242655 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 --- -0.05251 0.00819 0.01125 0.01314 0.01381 Eigenvalues --- 0.01542 0.02021 0.02189 0.02486 0.02674 Eigenvalues --- 0.02770 0.03567 0.03802 0.04773 0.05014 Eigenvalues --- 0.06063 0.06189 0.06830 0.06931 0.07128 Eigenvalues --- 0.07179 0.08690 0.09278 0.11604 0.13615 Eigenvalues --- 0.13953 0.14037 0.16360 0.31741 0.32498 Eigenvalues --- 0.36235 0.37198 0.38791 0.38995 0.39757 Eigenvalues --- 0.39805 0.40305 0.40379 0.40486 0.43488 Eigenvalues --- 0.49007 0.54079 Eigenvectors required to have negative eigenvalues: R12 R4 A5 D2 D30 1 -0.53653 0.40770 -0.15906 0.15458 0.15324 A20 R9 R15 R17 R3 1 -0.14564 0.13647 -0.13522 0.13490 -0.13409 RFO step: Lambda0=2.244477599D-06 Lambda=-4.31129384D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00373224 RMS(Int)= 0.00000918 Iteration 2 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03199 0.00052 0.00000 0.00151 0.00152 2.03350 R2 2.02933 0.00033 0.00000 0.00051 0.00050 2.02983 R3 2.62363 0.00057 0.00000 0.00161 0.00161 2.62524 R4 3.83426 -0.00015 0.00000 -0.01410 -0.01410 3.82016 R5 4.53310 -0.00018 0.00000 -0.00973 -0.00973 4.52337 R6 4.81978 -0.00006 0.00000 -0.00397 -0.00397 4.81580 R7 4.54041 -0.00030 0.00000 -0.01664 -0.01663 4.52377 R8 2.03274 0.00007 0.00000 0.00027 0.00027 2.03300 R9 2.62291 0.00114 0.00000 0.00220 0.00220 2.62511 R10 2.02934 0.00024 0.00000 0.00056 0.00056 2.02990 R11 2.03292 0.00012 0.00000 0.00041 0.00041 2.03333 R12 3.82844 -0.00053 0.00000 -0.00908 -0.00908 3.81936 R13 2.03260 0.00027 0.00000 0.00076 0.00076 2.03335 R14 2.03023 0.00009 0.00000 0.00009 0.00009 2.03032 R15 2.62286 0.00088 0.00000 0.00238 0.00238 2.62523 R16 2.03260 0.00012 0.00000 0.00045 0.00045 2.03304 R17 2.62316 0.00114 0.00000 0.00193 0.00193 2.62509 R18 2.02952 0.00016 0.00000 0.00041 0.00041 2.02993 R19 2.03302 0.00008 0.00000 0.00028 0.00028 2.03330 A1 1.98750 -0.00005 0.00000 -0.00144 -0.00144 1.98606 A2 2.07720 0.00018 0.00000 -0.00012 -0.00014 2.07706 A3 1.75345 -0.00004 0.00000 0.00309 0.00309 1.75654 A4 2.07597 -0.00009 0.00000 -0.00158 -0.00158 2.07439 A5 2.14309 -0.00016 0.00000 -0.00163 -0.00163 2.14146 A6 1.77232 0.00017 0.00000 0.00480 0.00479 1.77711 A7 1.57410 0.00020 0.00000 0.00504 0.00504 1.57914 A8 2.06430 -0.00012 0.00000 -0.00123 -0.00123 2.06307 A9 2.10124 0.00022 0.00000 0.00149 0.00148 2.10272 A10 2.06483 -0.00011 0.00000 -0.00169 -0.00169 2.06314 A11 2.07346 -0.00004 0.00000 0.00184 0.00185 2.07531 A12 2.07874 0.00016 0.00000 -0.00171 -0.00171 2.07703 A13 1.77511 -0.00004 0.00000 0.00235 0.00233 1.77744 A14 1.98784 -0.00006 0.00000 -0.00141 -0.00141 1.98642 A15 1.68426 -0.00011 0.00000 -0.00190 -0.00190 1.68235 A16 1.75374 0.00004 0.00000 0.00176 0.00176 1.75550 A17 1.75585 0.00006 0.00000 -0.00076 -0.00076 1.75509 A18 1.77752 -0.00018 0.00000 -0.00002 -0.00003 1.77749 A19 1.49615 -0.00006 0.00000 -0.00294 -0.00294 1.49321 A20 2.13727 0.00007 0.00000 0.00362 0.00362 2.14089 A21 1.58032 -0.00018 0.00000 -0.00075 -0.00075 1.57957 A22 1.98536 0.00006 0.00000 0.00099 0.00099 1.98635 A23 2.07944 0.00003 0.00000 -0.00192 -0.00192 2.07752 A24 2.07391 0.00001 0.00000 0.00052 0.00052 2.07443 A25 1.27573 0.00007 0.00000 -0.00157 -0.00157 1.27415 A26 2.06440 0.00000 0.00000 -0.00111 -0.00112 2.06328 A27 2.10080 0.00022 0.00000 0.00208 0.00207 2.10287 A28 2.06541 -0.00023 0.00000 -0.00267 -0.00267 2.06274 A29 1.77445 0.00006 0.00000 0.00228 0.00228 1.77673 A30 1.68318 -0.00003 0.00000 -0.00015 -0.00015 1.68302 A31 1.75484 -0.00008 0.00000 0.00106 0.00107 1.75591 A32 2.07391 -0.00007 0.00000 0.00121 0.00121 2.07512 A33 2.07925 0.00010 0.00000 -0.00237 -0.00238 2.07687 A34 1.98721 -0.00001 0.00000 -0.00062 -0.00062 1.98659 D1 -0.31037 -0.00006 0.00000 -0.00625 -0.00625 -0.31662 D2 -3.10287 -0.00001 0.00000 -0.00135 -0.00135 -3.10422 D3 -2.87047 -0.00010 0.00000 0.00003 0.00002 -2.87045 D4 0.62021 -0.00005 0.00000 0.00493 0.00493 0.62514 D5 1.59176 0.00007 0.00000 0.00060 0.00061 1.59236 D6 -1.20074 0.00012 0.00000 0.00550 0.00551 -1.19523 D7 1.17228 -0.00001 0.00000 -0.00084 -0.00085 1.17143 D8 -1.62022 0.00005 0.00000 0.00406 0.00406 -1.61616 D9 -1.03177 0.00000 0.00000 -0.00139 -0.00138 -1.03315 D10 3.10365 0.00001 0.00000 0.00098 0.00099 3.10464 D11 3.10880 -0.00023 0.00000 -0.00406 -0.00407 3.10473 D12 0.96103 -0.00022 0.00000 -0.00169 -0.00170 0.95933 D13 -0.61376 0.00000 0.00000 -0.00890 -0.00890 -0.62267 D14 3.11039 -0.00009 0.00000 -0.00609 -0.00609 3.10430 D15 1.20543 -0.00017 0.00000 -0.00907 -0.00907 1.19636 D16 2.87702 0.00006 0.00000 -0.00409 -0.00409 2.87293 D17 0.31799 -0.00003 0.00000 -0.00127 -0.00128 0.31671 D18 -1.58696 -0.00011 0.00000 -0.00426 -0.00426 -1.59122 D19 -0.96706 0.00027 0.00000 0.00593 0.00594 -0.96112 D20 1.14914 0.00020 0.00000 0.00775 0.00775 1.15689 D21 -3.11315 0.00016 0.00000 0.00730 0.00730 -3.10585 D22 1.14917 0.00018 0.00000 0.00789 0.00789 1.15707 D23 -3.01781 0.00011 0.00000 0.00971 0.00971 -3.00811 D24 -0.99692 0.00007 0.00000 0.00926 0.00925 -0.98767 D25 -3.11242 0.00010 0.00000 0.00631 0.00630 -3.10612 D26 -0.99623 0.00003 0.00000 0.00812 0.00812 -0.98810 D27 1.02467 0.00000 0.00000 0.00767 0.00767 1.03234 D28 -0.30023 -0.00007 0.00000 0.00072 0.00073 -0.29950 D29 1.45493 -0.00006 0.00000 -0.00036 -0.00036 1.45457 D30 -2.24241 0.00013 0.00000 -0.00169 -0.00169 -2.24410 D31 1.59473 0.00008 0.00000 -0.00301 -0.00301 1.59172 D32 -1.19865 0.00015 0.00000 0.00297 0.00297 -1.19568 D33 1.17594 -0.00005 0.00000 -0.00498 -0.00499 1.17095 D34 -1.61744 0.00002 0.00000 0.00100 0.00100 -1.61644 D35 -0.31469 0.00011 0.00000 -0.00127 -0.00127 -0.31596 D36 -3.10807 0.00018 0.00000 0.00472 0.00472 -3.10335 D37 -2.87047 -0.00009 0.00000 -0.00084 -0.00085 -2.87131 D38 0.61934 -0.00002 0.00000 0.00514 0.00514 0.62448 D39 1.20022 0.00004 0.00000 -0.00399 -0.00399 1.19623 D40 -0.61745 0.00006 0.00000 -0.00565 -0.00565 -0.62309 D41 3.10629 0.00002 0.00000 -0.00216 -0.00217 3.10413 D42 -1.59297 0.00007 0.00000 0.00170 0.00169 -1.59127 D43 2.87256 0.00009 0.00000 0.00003 0.00003 2.87259 D44 0.31311 0.00005 0.00000 0.00352 0.00352 0.31663 Item Value Threshold Converged? Maximum Force 0.001143 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.015762 0.001800 NO RMS Displacement 0.003730 0.001200 NO Predicted change in Energy=-2.047827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231628 -0.212601 0.094337 2 1 0 -2.149707 0.329403 0.240334 3 1 0 -1.296094 -1.252503 0.355543 4 6 0 -0.023125 0.449361 0.271112 5 1 0 -0.025334 1.525042 0.254035 6 6 0 1.179813 -0.208439 0.047553 7 1 0 1.258147 -1.248720 0.303554 8 1 0 2.100908 0.336684 0.157929 9 6 0 -1.269287 -0.477852 -1.909373 10 1 0 -2.190175 -1.023547 -2.018760 11 1 0 -1.348085 0.562098 -2.167501 12 6 0 -0.065735 -1.134747 -2.132677 13 1 0 -0.062467 -2.210440 -2.115242 14 6 0 1.142242 -0.471974 -1.955958 15 1 0 1.206257 0.568459 -2.215373 16 1 0 2.060499 -1.013526 -2.101729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076082 0.000000 3 H 1.074142 1.801209 0.000000 4 C 1.389216 2.130186 2.126951 0.000000 5 H 2.121332 2.437766 3.056124 1.075819 0.000000 6 C 2.411898 3.378186 2.704634 1.389150 2.121313 7 H 2.704864 3.756053 2.554773 2.127484 3.056719 8 H 3.378099 4.251420 3.755554 2.130028 2.437691 9 C 2.021542 2.459276 2.393877 2.677155 3.199897 10 H 2.457972 2.633556 2.547374 3.479810 4.043197 11 H 2.393665 2.548414 3.108252 2.777600 2.922459 12 C 2.677546 3.481071 2.778289 2.879135 3.573864 13 H 3.200084 4.044269 2.923056 3.573622 4.423650 14 C 3.147418 4.037676 3.449311 2.677084 3.199277 15 H 3.447912 4.165350 4.023341 2.776360 2.920589 16 H 4.037608 5.001455 4.166774 3.480215 4.042851 6 7 8 9 10 6 C 0.000000 7 H 1.074178 0.000000 8 H 1.075992 1.801377 0.000000 9 C 3.146463 3.446622 4.036758 0.000000 10 H 4.036194 4.163504 5.000159 1.076003 0.000000 11 H 3.448254 4.022141 4.165811 1.074401 1.801530 12 C 2.676348 2.775045 3.479414 1.389213 2.130396 13 H 3.198273 2.918819 4.041700 2.121475 2.438270 14 C 2.021118 2.392105 2.457943 2.411985 3.378339 15 H 2.392719 3.106417 2.546897 2.704943 3.756180 16 H 2.458289 2.546463 2.632632 3.378079 4.251495 11 12 13 14 15 11 H 0.000000 12 C 2.127185 0.000000 13 H 3.056552 1.075840 0.000000 14 C 2.704770 1.389138 2.121075 0.000000 15 H 2.554798 2.127371 3.056463 1.074195 0.000000 16 H 3.755710 2.129911 2.437164 1.075976 1.801477 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 -0.984791 -1.200535 0.256421 2 1 0 -1.314757 -2.118186 -0.198543 3 1 0 -0.832302 -1.273137 1.317203 4 6 0 -1.412437 0.008267 -0.278218 5 1 0 -1.803676 0.010970 -1.280372 6 6 0 -0.970048 1.211318 0.257224 7 1 0 -0.814197 1.281572 1.317711 8 1 0 -1.288806 2.133154 -0.197053 9 6 0 0.970568 -1.211559 -0.256492 10 1 0 1.288625 -2.133205 0.198691 11 1 0 0.816815 -1.282249 -1.317482 12 6 0 1.412371 -0.007893 0.278215 13 1 0 1.803272 -0.009544 1.280525 14 6 0 0.984476 1.200386 -0.257202 15 1 0 0.830133 1.272514 -1.317801 16 1 0 1.314059 2.118213 0.197431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914052 4.0318951 2.4715061 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 231.7500395454 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\si211\3rdyearphyscomp\TS_Chair_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000179 -0.000599 -0.007050 Ang= 0.81 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) = -231.619321477 A.U. after 10 cycles NFock= 10 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 -0.000093454 0.000136254 0.000012489 2 1 0.000044414 -0.000004477 -0.000132160 3 1 0.000002964 -0.000107766 -0.000088703 4 6 -0.000007664 -0.000113847 0.000018244 5 1 0.000018620 0.000009183 0.000029102 6 6 0.000175929 0.000105402 -0.000056221 7 1 -0.000041047 -0.000009140 0.000090649 8 1 0.000014465 -0.000000495 -0.000051765 9 6 -0.000131291 0.000075317 0.000080053 10 1 0.000028792 -0.000022599 0.000011027 11 1 0.000003528 -0.000100610 0.000083920 12 6 -0.000056476 0.000053954 -0.000036513 13 1 -0.000031313 -0.000000011 -0.000029730 14 6 0.000056325 -0.000046360 0.000033585 15 1 -0.000019511 0.000012605 -0.000039674 16 1 0.000035719 0.000012588 0.000075697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175929 RMS 0.000066476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104226 RMS 0.000035252 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05239 0.00848 0.01004 0.01217 0.01382 Eigenvalues --- 0.01518 0.02025 0.02256 0.02462 0.02637 Eigenvalues --- 0.02796 0.03564 0.03826 0.04790 0.05031 Eigenvalues --- 0.06061 0.06189 0.06809 0.06927 0.07114 Eigenvalues --- 0.07173 0.08674 0.09284 0.11575 0.13581 Eigenvalues --- 0.13907 0.14006 0.16337 0.31715 0.32488 Eigenvalues --- 0.36230 0.37193 0.38790 0.38995 0.39756 Eigenvalues --- 0.39804 0.40305 0.40379 0.40484 0.43488 Eigenvalues --- 0.48999 0.54015 Eigenvectors required to have negative eigenvalues: R12 R4 A5 D2 D30 1 -0.53834 0.40691 -0.15818 0.15302 0.15294 A20 R9 R15 R17 R3 1 -0.14588 0.13664 -0.13547 0.13487 -0.13465 RFO step: Lambda0=2.163842289D-09 Lambda=-2.66969216D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111249 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03350 -0.00002 0.00000 -0.00009 -0.00009 2.03341 R2 2.02983 0.00008 0.00000 0.00025 0.00025 2.03008 R3 2.62524 0.00010 0.00000 0.00029 0.00029 2.62553 R4 3.82016 -0.00002 0.00000 -0.00291 -0.00291 3.81725 R5 4.52337 -0.00003 0.00000 -0.00299 -0.00299 4.52038 R6 4.81580 -0.00008 0.00000 -0.00601 -0.00601 4.80979 R7 4.52377 -0.00003 0.00000 -0.00466 -0.00466 4.51911 R8 2.03300 0.00001 0.00000 0.00007 0.00007 2.03307 R9 2.62511 0.00004 0.00000 0.00006 0.00006 2.62517 R10 2.02990 0.00003 0.00000 0.00015 0.00015 2.03005 R11 2.03333 0.00001 0.00000 -0.00002 -0.00002 2.03331 R12 3.81936 -0.00002 0.00000 -0.00205 -0.00205 3.81731 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R14 2.03032 -0.00007 0.00000 -0.00021 -0.00021 2.03011 R15 2.62523 0.00002 0.00000 0.00029 0.00029 2.62552 R16 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R17 2.62509 0.00010 0.00000 0.00017 0.00017 2.62526 R18 2.02993 0.00002 0.00000 0.00010 0.00010 2.03003 R19 2.03330 0.00001 0.00000 0.00002 0.00002 2.03332 A1 1.98606 0.00000 0.00000 0.00032 0.00032 1.98637 A2 2.07706 0.00002 0.00000 0.00005 0.00005 2.07711 A3 1.75654 -0.00005 0.00000 -0.00157 -0.00157 1.75496 A4 2.07439 0.00002 0.00000 0.00084 0.00084 2.07523 A5 2.14146 -0.00005 0.00000 -0.00105 -0.00105 2.14042 A6 1.77711 0.00001 0.00000 0.00065 0.00065 1.77776 A7 1.57914 0.00001 0.00000 0.00045 0.00045 1.57960 A8 2.06307 -0.00003 0.00000 -0.00036 -0.00036 2.06272 A9 2.10272 0.00006 0.00000 0.00024 0.00024 2.10296 A10 2.06314 -0.00003 0.00000 -0.00014 -0.00014 2.06300 A11 2.07531 -0.00006 0.00000 -0.00131 -0.00131 2.07399 A12 2.07703 0.00005 0.00000 0.00031 0.00031 2.07734 A13 1.77744 -0.00004 0.00000 0.00039 0.00039 1.77783 A14 1.98642 0.00001 0.00000 0.00011 0.00011 1.98653 A15 1.68235 0.00005 0.00000 0.00165 0.00165 1.68401 A16 1.75550 0.00000 0.00000 -0.00044 -0.00044 1.75507 A17 1.75509 0.00001 0.00000 0.00052 0.00052 1.75561 A18 1.77749 -0.00002 0.00000 0.00031 0.00031 1.77780 A19 1.49321 -0.00001 0.00000 -0.00019 -0.00019 1.49302 A20 2.14089 0.00004 0.00000 0.00044 0.00044 2.14133 A21 1.57957 -0.00002 0.00000 0.00014 0.00014 1.57970 A22 1.98635 0.00002 0.00000 0.00015 0.00015 1.98650 A23 2.07752 0.00000 0.00000 -0.00072 -0.00072 2.07680 A24 2.07443 -0.00002 0.00000 0.00021 0.00021 2.07464 A25 1.27415 -0.00001 0.00000 0.00011 0.00011 1.27427 A26 2.06328 -0.00004 0.00000 -0.00057 -0.00057 2.06271 A27 2.10287 0.00002 0.00000 0.00006 0.00006 2.10293 A28 2.06274 0.00002 0.00000 0.00017 0.00017 2.06291 A29 1.77673 0.00005 0.00000 0.00115 0.00115 1.77789 A30 1.68302 0.00001 0.00000 0.00071 0.00071 1.68374 A31 1.75591 -0.00007 0.00000 -0.00110 -0.00110 1.75481 A32 2.07512 -0.00005 0.00000 -0.00086 -0.00086 2.07426 A33 2.07687 0.00005 0.00000 0.00040 0.00040 2.07727 A34 1.98659 0.00001 0.00000 -0.00001 -0.00001 1.98659 D1 -0.31662 0.00002 0.00000 0.00118 0.00118 -0.31544 D2 -3.10422 0.00003 0.00000 0.00201 0.00201 -3.10221 D3 -2.87045 -0.00005 0.00000 -0.00112 -0.00112 -2.87157 D4 0.62514 -0.00004 0.00000 -0.00029 -0.00029 0.62485 D5 1.59236 -0.00002 0.00000 -0.00028 -0.00028 1.59209 D6 -1.19523 -0.00001 0.00000 0.00055 0.00055 -1.19468 D7 1.17143 0.00000 0.00000 -0.00053 -0.00053 1.17090 D8 -1.61616 0.00000 0.00000 0.00030 0.00030 -1.61586 D9 -1.03315 -0.00001 0.00000 -0.00048 -0.00048 -1.03363 D10 3.10464 0.00000 0.00000 0.00000 0.00000 3.10463 D11 3.10473 -0.00002 0.00000 -0.00018 -0.00018 3.10455 D12 0.95933 -0.00001 0.00000 0.00029 0.00029 0.95963 D13 -0.62267 -0.00005 0.00000 -0.00355 -0.00354 -0.62621 D14 3.10430 -0.00005 0.00000 -0.00194 -0.00194 3.10236 D15 1.19636 -0.00004 0.00000 -0.00180 -0.00180 1.19457 D16 2.87293 -0.00005 0.00000 -0.00267 -0.00267 2.87026 D17 0.31671 -0.00004 0.00000 -0.00107 -0.00107 0.31564 D18 -1.59122 -0.00003 0.00000 -0.00092 -0.00092 -1.59214 D19 -0.96112 0.00007 0.00000 0.00163 0.00163 -0.95949 D20 1.15689 0.00003 0.00000 0.00125 0.00125 1.15815 D21 -3.10585 0.00003 0.00000 0.00120 0.00120 -3.10465 D22 1.15707 0.00001 0.00000 0.00087 0.00087 1.15794 D23 -3.00811 -0.00003 0.00000 0.00049 0.00049 -3.00761 D24 -0.98767 -0.00004 0.00000 0.00043 0.00043 -0.98723 D25 -3.10612 0.00003 0.00000 0.00132 0.00132 -3.10480 D26 -0.98810 -0.00001 0.00000 0.00094 0.00094 -0.98716 D27 1.03234 -0.00002 0.00000 0.00089 0.00089 1.03322 D28 -0.29950 -0.00001 0.00000 -0.00007 -0.00007 -0.29957 D29 1.45457 0.00002 0.00000 0.00004 0.00004 1.45461 D30 -2.24410 0.00001 0.00000 -0.00083 -0.00083 -2.24493 D31 1.59172 0.00001 0.00000 0.00005 0.00005 1.59177 D32 -1.19568 0.00002 0.00000 0.00110 0.00110 -1.19458 D33 1.17095 -0.00001 0.00000 -0.00060 -0.00060 1.17036 D34 -1.61644 -0.00001 0.00000 0.00045 0.00045 -1.61599 D35 -0.31596 0.00001 0.00000 -0.00049 -0.00049 -0.31644 D36 -3.10335 0.00001 0.00000 0.00056 0.00056 -3.10279 D37 -2.87131 0.00001 0.00000 0.00013 0.00013 -2.87118 D38 0.62448 0.00001 0.00000 0.00117 0.00117 0.62565 D39 1.19623 -0.00001 0.00000 -0.00175 -0.00175 1.19448 D40 -0.62309 -0.00003 0.00000 -0.00302 -0.00302 -0.62611 D41 3.10413 -0.00004 0.00000 -0.00216 -0.00216 3.10197 D42 -1.59127 0.00001 0.00000 -0.00056 -0.00056 -1.59184 D43 2.87259 -0.00002 0.00000 -0.00183 -0.00183 2.87076 D44 0.31663 -0.00003 0.00000 -0.00097 -0.00097 0.31566 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004243 0.001800 NO RMS Displacement 0.001112 0.001200 YES Predicted change in Energy=-1.333835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231302 -0.213106 0.093799 2 1 0 -2.149512 0.328900 0.238622 3 1 0 -1.296275 -1.253539 0.353298 4 6 0 -0.022841 0.449045 0.271346 5 1 0 -0.025602 1.524767 0.254713 6 6 0 1.180462 -0.207897 0.047043 7 1 0 1.259002 -1.247680 0.305330 8 1 0 2.101371 0.337752 0.156263 9 6 0 -1.269583 -0.477342 -1.908482 10 1 0 -2.190253 -1.023296 -2.018312 11 1 0 -1.348552 0.562638 -2.165966 12 6 0 -0.066157 -1.134427 -2.132862 13 1 0 -0.063707 -2.210141 -2.115948 14 6 0 1.142198 -0.472398 -1.955233 15 1 0 1.206536 0.567729 -2.216005 16 1 0 2.060443 -1.014309 -2.099824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076035 0.000000 3 H 1.074273 1.801465 0.000000 4 C 1.389368 2.130313 2.127708 0.000000 5 H 2.121276 2.437489 3.056683 1.075855 0.000000 6 C 2.412223 3.378399 2.705806 1.389181 2.121283 7 H 2.704941 3.756064 2.555734 2.126770 3.056015 8 H 3.378470 4.251690 3.756997 2.130237 2.437768 9 C 2.020003 2.456492 2.391409 2.676603 3.199272 10 H 2.457032 2.631320 2.544944 3.479654 4.042893 11 H 2.392083 2.545233 3.106110 2.776850 2.921571 12 C 2.676643 3.479314 2.776395 2.879145 3.574000 13 H 3.199126 4.042438 2.920870 3.573809 4.423915 14 C 3.146310 4.036140 3.447556 2.676570 3.199420 15 H 3.447891 4.164768 4.022735 2.777115 2.922077 16 H 4.036025 4.999626 4.164444 3.479069 4.042566 6 7 8 9 10 6 C 0.000000 7 H 1.074257 0.000000 8 H 1.075981 1.801499 0.000000 9 C 3.146331 3.447916 4.036196 0.000000 10 H 4.036370 4.164975 4.999926 1.075993 0.000000 11 H 3.447759 4.022921 4.164768 1.074287 1.801513 12 C 2.676659 2.777347 3.479308 1.389367 2.130083 13 H 3.199292 2.922067 4.042557 2.121267 2.437280 14 C 2.020033 2.392666 2.456577 2.412239 3.378268 15 H 2.392418 3.107345 2.545836 2.705163 3.756144 16 H 2.456360 2.545886 2.630527 3.378464 4.251487 11 12 13 14 15 11 H 0.000000 12 C 2.127360 0.000000 13 H 3.056409 1.075850 0.000000 14 C 2.705465 1.389228 2.121270 0.000000 15 H 2.555583 2.126969 3.056156 1.074247 0.000000 16 H 3.756645 2.130246 2.437681 1.075987 1.801528 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 -0.975735 -1.206984 0.256825 2 1 0 -1.298380 -2.126982 -0.198538 3 1 0 -0.820792 -1.279015 1.317422 4 6 0 -1.412538 -0.001201 -0.277622 5 1 0 -1.804364 -0.001737 -1.279588 6 6 0 -0.977975 1.205238 0.256685 7 1 0 -0.824747 1.276716 1.317553 8 1 0 -1.302251 2.124706 -0.198462 9 6 0 0.977875 -1.205234 -0.256806 10 1 0 1.302827 -2.124451 0.198395 11 1 0 0.823837 -1.277156 -1.317556 12 6 0 1.412562 0.001329 0.277606 13 1 0 1.804130 0.001550 1.279668 14 6 0 0.975731 1.207004 -0.256699 15 1 0 0.822093 1.278426 -1.317501 16 1 0 1.298125 2.127033 0.198666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910486 4.0343881 2.4720031 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 231.7695888066 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\si211\3rdyearphyscomp\TS_Chair_Berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000009 -0.000107 -0.003382 Ang= 0.39 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) = -231.619322148 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035571 0.000017415 -0.000043511 2 1 0.000034538 -0.000007016 0.000030026 3 1 0.000045758 0.000041456 0.000061319 4 6 -0.000158046 0.000034789 -0.000027740 5 1 -0.000001195 -0.000003189 -0.000003517 6 6 0.000035545 -0.000058499 0.000070398 7 1 0.000054394 -0.000020489 -0.000084965 8 1 -0.000004854 0.000015875 0.000020361 9 6 0.000053536 0.000002885 -0.000112726 10 1 -0.000017639 0.000013471 0.000024203 11 1 -0.000001507 -0.000028538 0.000007455 12 6 -0.000079988 -0.000020120 0.000090397 13 1 0.000004226 -0.000003589 -0.000010783 14 6 0.000037710 0.000006332 -0.000031528 15 1 0.000040435 0.000015533 0.000051474 16 1 -0.000007342 -0.000006316 -0.000040864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158046 RMS 0.000046208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114587 RMS 0.000025374 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05235 0.00630 0.00856 0.01226 0.01387 Eigenvalues --- 0.01531 0.02043 0.02336 0.02450 0.02698 Eigenvalues --- 0.02847 0.03560 0.04090 0.04832 0.05413 Eigenvalues --- 0.06066 0.06189 0.06804 0.06927 0.07122 Eigenvalues --- 0.07209 0.08672 0.09324 0.11642 0.13569 Eigenvalues --- 0.13917 0.13998 0.16330 0.31718 0.32622 Eigenvalues --- 0.36245 0.37211 0.38791 0.38995 0.39756 Eigenvalues --- 0.39804 0.40305 0.40379 0.40483 0.43487 Eigenvalues --- 0.49044 0.53989 Eigenvectors required to have negative eigenvalues: R12 R4 A5 D2 D30 1 -0.53720 0.40756 -0.15901 0.15338 0.15335 A20 R9 R15 R17 R3 1 -0.14644 0.13572 -0.13513 0.13421 -0.13418 RFO step: Lambda0=8.341871985D-11 Lambda=-7.72192954D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042428 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03341 -0.00004 0.00000 -0.00009 -0.00009 2.03332 R2 2.03008 -0.00003 0.00000 -0.00008 -0.00008 2.03000 R3 2.62553 -0.00007 0.00000 -0.00029 -0.00029 2.62523 R4 3.81725 0.00000 0.00000 0.00017 0.00017 3.81743 R5 4.52038 -0.00002 0.00000 -0.00039 -0.00039 4.52000 R6 4.80979 0.00001 0.00000 -0.00016 -0.00016 4.80964 R7 4.51911 0.00002 0.00000 0.00118 0.00118 4.52028 R8 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R9 2.62517 0.00011 0.00000 0.00033 0.00033 2.62550 R10 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R11 2.03331 0.00001 0.00000 0.00004 0.00004 2.03335 R12 3.81731 0.00000 0.00000 -0.00003 -0.00003 3.81728 R13 2.03333 0.00001 0.00000 0.00001 0.00001 2.03334 R14 2.03011 -0.00002 0.00000 -0.00014 -0.00014 2.02997 R15 2.62552 -0.00002 0.00000 -0.00024 -0.00024 2.62528 R16 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R17 2.62526 0.00006 0.00000 0.00024 0.00024 2.62550 R18 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03002 R19 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 A1 1.98637 0.00004 0.00000 0.00019 0.00019 1.98657 A2 2.07711 -0.00001 0.00000 -0.00004 -0.00004 2.07707 A3 1.75496 0.00002 0.00000 0.00024 0.00024 1.75520 A4 2.07523 -0.00005 0.00000 -0.00063 -0.00063 2.07459 A5 2.14042 0.00002 0.00000 0.00066 0.00066 2.14108 A6 1.77776 0.00000 0.00000 0.00002 0.00002 1.77778 A7 1.57960 0.00001 0.00000 0.00013 0.00013 1.57972 A8 2.06272 0.00001 0.00000 0.00015 0.00015 2.06287 A9 2.10296 0.00000 0.00000 0.00023 0.00023 2.10319 A10 2.06300 -0.00001 0.00000 -0.00031 -0.00031 2.06268 A11 2.07399 0.00005 0.00000 0.00099 0.00099 2.07499 A12 2.07734 -0.00001 0.00000 -0.00054 -0.00054 2.07680 A13 1.77783 -0.00001 0.00000 -0.00008 -0.00008 1.77775 A14 1.98653 -0.00001 0.00000 -0.00012 -0.00012 1.98641 A15 1.68401 -0.00004 0.00000 -0.00093 -0.00093 1.68308 A16 1.75507 0.00001 0.00000 0.00042 0.00042 1.75548 A17 1.75561 -0.00002 0.00000 -0.00032 -0.00032 1.75530 A18 1.77780 0.00001 0.00000 -0.00008 -0.00008 1.77772 A19 1.49302 0.00001 0.00000 -0.00006 -0.00006 1.49296 A20 2.14133 -0.00001 0.00000 -0.00044 -0.00044 2.14088 A21 1.57970 0.00000 0.00000 -0.00007 -0.00007 1.57964 A22 1.98650 -0.00001 0.00000 -0.00004 -0.00004 1.98646 A23 2.07680 0.00001 0.00000 0.00030 0.00030 2.07709 A24 2.07464 0.00001 0.00000 0.00011 0.00011 2.07475 A25 1.27427 0.00000 0.00000 0.00033 0.00033 1.27459 A26 2.06271 0.00002 0.00000 0.00014 0.00014 2.06285 A27 2.10293 0.00001 0.00000 0.00029 0.00029 2.10322 A28 2.06291 -0.00002 0.00000 -0.00023 -0.00023 2.06268 A29 1.77789 -0.00003 0.00000 -0.00015 -0.00015 1.77773 A30 1.68374 -0.00002 0.00000 -0.00052 -0.00052 1.68322 A31 1.75481 0.00003 0.00000 0.00071 0.00071 1.75552 A32 2.07426 0.00003 0.00000 0.00063 0.00063 2.07489 A33 2.07727 0.00000 0.00000 -0.00046 -0.00046 2.07681 A34 1.98659 -0.00001 0.00000 -0.00018 -0.00018 1.98640 D1 -0.31544 -0.00001 0.00000 -0.00002 -0.00002 -0.31546 D2 -3.10221 -0.00002 0.00000 -0.00018 -0.00018 -3.10239 D3 -2.87157 0.00003 0.00000 0.00080 0.00080 -2.87077 D4 0.62485 0.00002 0.00000 0.00064 0.00064 0.62549 D5 1.59209 0.00002 0.00000 0.00026 0.00027 1.59235 D6 -1.19468 0.00001 0.00000 0.00011 0.00011 -1.19458 D7 1.17090 0.00002 0.00000 0.00019 0.00019 1.17109 D8 -1.61586 0.00001 0.00000 0.00003 0.00003 -1.61584 D9 -1.03363 0.00001 0.00000 -0.00007 -0.00007 -1.03370 D10 3.10463 0.00000 0.00000 -0.00024 -0.00024 3.10439 D11 3.10455 0.00001 0.00000 -0.00012 -0.00012 3.10443 D12 0.95963 0.00000 0.00000 -0.00029 -0.00029 0.95934 D13 -0.62621 0.00006 0.00000 0.00084 0.00084 -0.62537 D14 3.10236 0.00002 0.00000 0.00027 0.00027 3.10263 D15 1.19457 0.00002 0.00000 0.00004 0.00004 1.19460 D16 2.87026 0.00005 0.00000 0.00059 0.00059 2.87085 D17 0.31564 0.00001 0.00000 0.00002 0.00002 0.31566 D18 -1.59214 0.00001 0.00000 -0.00021 -0.00021 -1.59236 D19 -0.95949 0.00000 0.00000 0.00017 0.00017 -0.95932 D20 1.15815 0.00001 0.00000 0.00063 0.00063 1.15878 D21 -3.10465 0.00000 0.00000 0.00046 0.00046 -3.10420 D22 1.15794 0.00003 0.00000 0.00090 0.00090 1.15884 D23 -3.00761 0.00004 0.00000 0.00137 0.00137 -3.00625 D24 -0.98723 0.00003 0.00000 0.00119 0.00119 -0.98604 D25 -3.10480 0.00001 0.00000 0.00062 0.00062 -3.10418 D26 -0.98716 0.00002 0.00000 0.00108 0.00108 -0.98608 D27 1.03322 0.00001 0.00000 0.00091 0.00091 1.03413 D28 -0.29957 -0.00001 0.00000 -0.00001 -0.00001 -0.29958 D29 1.45461 -0.00001 0.00000 -0.00037 -0.00037 1.45424 D30 -2.24493 0.00000 0.00000 0.00036 0.00036 -2.24457 D31 1.59177 0.00001 0.00000 0.00058 0.00058 1.59235 D32 -1.19458 -0.00001 0.00000 -0.00001 -0.00001 -1.19459 D33 1.17036 0.00003 0.00000 0.00078 0.00078 1.17114 D34 -1.61599 0.00001 0.00000 0.00019 0.00019 -1.61580 D35 -0.31644 0.00002 0.00000 0.00090 0.00090 -0.31554 D36 -3.10279 0.00001 0.00000 0.00031 0.00031 -3.10248 D37 -2.87118 0.00001 0.00000 0.00024 0.00024 -2.87094 D38 0.62565 0.00000 0.00000 -0.00035 -0.00035 0.62531 D39 1.19448 0.00002 0.00000 0.00016 0.00016 1.19464 D40 -0.62611 0.00005 0.00000 0.00065 0.00065 -0.62546 D41 3.10197 0.00003 0.00000 0.00073 0.00073 3.10270 D42 -1.59184 0.00000 0.00000 -0.00050 -0.00050 -1.59233 D43 2.87076 0.00003 0.00000 -0.00001 -0.00001 2.87075 D44 0.31566 0.00002 0.00000 0.00007 0.00007 0.31573 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001775 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-3.860526D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3894 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.02 -DE/DX = 0.0 ! ! R5 R(1,11) 2.3921 -DE/DX = 0.0 ! ! R6 R(2,11) 2.5452 -DE/DX = 0.0 ! ! R7 R(3,9) 2.3914 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R9 R(4,6) 1.3892 -DE/DX = 0.0001 ! ! R10 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R11 R(6,8) 1.076 -DE/DX = 0.0 ! ! R12 R(6,14) 2.02 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3894 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3892 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8108 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0098 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.552 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9017 -DE/DX = -0.0001 ! ! A5 A(3,1,11) 122.6368 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8584 -DE/DX = 0.0 ! ! A7 A(4,1,11) 90.5042 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.1849 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.4909 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.2011 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.8312 -DE/DX = 0.0 ! ! A12 A(4,6,8) 119.0225 -DE/DX = 0.0 ! ! A13 A(4,6,14) 101.8621 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8199 -DE/DX = 0.0 ! ! A15 A(7,6,14) 96.4864 -DE/DX = 0.0 ! ! A16 A(8,6,14) 100.5579 -DE/DX = 0.0 ! ! A17 A(1,9,10) 100.5892 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8606 -DE/DX = 0.0 ! ! A19 A(3,9,10) 85.5437 -DE/DX = 0.0 ! ! A20 A(3,9,11) 122.689 -DE/DX = 0.0 ! ! A21 A(3,9,12) 90.5103 -DE/DX = 0.0 ! ! A22 A(10,9,11) 113.8178 -DE/DX = 0.0 ! ! A23 A(10,9,12) 118.9917 -DE/DX = 0.0 ! ! A24 A(11,9,12) 118.8683 -DE/DX = 0.0 ! ! A25 A(2,11,9) 73.0101 -DE/DX = 0.0 ! ! A26 A(9,12,13) 118.1845 -DE/DX = 0.0 ! ! A27 A(9,12,14) 120.4888 -DE/DX = 0.0 ! ! A28 A(13,12,14) 118.1962 -DE/DX = 0.0 ! ! A29 A(6,14,12) 101.8653 -DE/DX = 0.0 ! ! A30 A(6,14,15) 96.471 -DE/DX = 0.0 ! ! A31 A(6,14,16) 100.5434 -DE/DX = 0.0 ! ! A32 A(12,14,15) 118.8464 -DE/DX = 0.0 ! ! A33 A(12,14,16) 119.0189 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.823 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -18.0735 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -177.7435 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -164.5286 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 35.8014 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 91.2198 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -68.4502 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 67.0879 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -92.5821 -DE/DX = 0.0 ! ! D9 D(2,1,9,10) -59.2227 -DE/DX = 0.0 ! ! D10 D(2,1,9,12) 177.8825 -DE/DX = 0.0 ! ! D11 D(4,1,9,10) 177.8775 -DE/DX = 0.0 ! ! D12 D(4,1,9,12) 54.9827 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -35.8793 -DE/DX = 0.0001 ! ! D14 D(1,4,6,8) 177.7519 -DE/DX = 0.0 ! ! D15 D(1,4,6,14) 68.4436 -DE/DX = 0.0 ! ! D16 D(5,4,6,7) 164.4539 -DE/DX = 0.0 ! ! D17 D(5,4,6,8) 18.0851 -DE/DX = 0.0 ! ! D18 D(5,4,6,14) -91.2232 -DE/DX = 0.0 ! ! D19 D(4,6,14,12) -54.9745 -DE/DX = 0.0 ! ! D20 D(4,6,14,15) 66.357 -DE/DX = 0.0 ! ! D21 D(4,6,14,16) -177.8836 -DE/DX = 0.0 ! ! D22 D(7,6,14,12) 66.3449 -DE/DX = 0.0 ! ! D23 D(7,6,14,15) -172.3236 -DE/DX = 0.0 ! ! D24 D(7,6,14,16) -56.5642 -DE/DX = 0.0 ! ! D25 D(8,6,14,12) -177.8917 -DE/DX = 0.0 ! ! D26 D(8,6,14,15) -56.5602 -DE/DX = 0.0 ! ! D27 D(8,6,14,16) 59.1993 -DE/DX = 0.0 ! ! D28 D(3,9,11,2) -17.164 -DE/DX = 0.0 ! ! D29 D(10,9,11,2) 83.3429 -DE/DX = 0.0 ! ! D30 D(12,9,11,2) -128.6251 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) 91.2017 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) -68.4446 -DE/DX = 0.0 ! ! D33 D(3,9,12,13) 67.0566 -DE/DX = 0.0 ! ! D34 D(3,9,12,14) -92.5897 -DE/DX = 0.0 ! ! D35 D(10,9,12,13) -18.1308 -DE/DX = 0.0 ! ! D36 D(10,9,12,14) -177.777 -DE/DX = 0.0 ! ! D37 D(11,9,12,13) -164.5066 -DE/DX = 0.0 ! ! D38 D(11,9,12,14) 35.8472 -DE/DX = 0.0 ! ! D39 D(9,12,14,6) 68.4385 -DE/DX = 0.0 ! ! D40 D(9,12,14,15) -35.8735 -DE/DX = 0.0001 ! ! D41 D(9,12,14,16) 177.7296 -DE/DX = 0.0 ! ! D42 D(13,12,14,6) -91.2055 -DE/DX = 0.0 ! ! D43 D(13,12,14,15) 164.4826 -DE/DX = 0.0 ! ! D44 D(13,12,14,16) 18.0857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231302 -0.213106 0.093799 2 1 0 -2.149512 0.328900 0.238622 3 1 0 -1.296275 -1.253539 0.353298 4 6 0 -0.022841 0.449045 0.271346 5 1 0 -0.025602 1.524767 0.254713 6 6 0 1.180462 -0.207897 0.047043 7 1 0 1.259002 -1.247680 0.305330 8 1 0 2.101371 0.337752 0.156263 9 6 0 -1.269583 -0.477342 -1.908482 10 1 0 -2.190253 -1.023296 -2.018312 11 1 0 -1.348552 0.562638 -2.165966 12 6 0 -0.066157 -1.134427 -2.132862 13 1 0 -0.063707 -2.210141 -2.115948 14 6 0 1.142198 -0.472398 -1.955233 15 1 0 1.206536 0.567729 -2.216005 16 1 0 2.060443 -1.014309 -2.099824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076035 0.000000 3 H 1.074273 1.801465 0.000000 4 C 1.389368 2.130313 2.127708 0.000000 5 H 2.121276 2.437489 3.056683 1.075855 0.000000 6 C 2.412223 3.378399 2.705806 1.389181 2.121283 7 H 2.704941 3.756064 2.555734 2.126770 3.056015 8 H 3.378470 4.251690 3.756997 2.130237 2.437768 9 C 2.020003 2.456492 2.391409 2.676603 3.199272 10 H 2.457032 2.631320 2.544944 3.479654 4.042893 11 H 2.392083 2.545233 3.106110 2.776850 2.921571 12 C 2.676643 3.479314 2.776395 2.879145 3.574000 13 H 3.199126 4.042438 2.920870 3.573809 4.423915 14 C 3.146310 4.036140 3.447556 2.676570 3.199420 15 H 3.447891 4.164768 4.022735 2.777115 2.922077 16 H 4.036025 4.999626 4.164444 3.479069 4.042566 6 7 8 9 10 6 C 0.000000 7 H 1.074257 0.000000 8 H 1.075981 1.801499 0.000000 9 C 3.146331 3.447916 4.036196 0.000000 10 H 4.036370 4.164975 4.999926 1.075993 0.000000 11 H 3.447759 4.022921 4.164768 1.074287 1.801513 12 C 2.676659 2.777347 3.479308 1.389367 2.130083 13 H 3.199292 2.922067 4.042557 2.121267 2.437280 14 C 2.020033 2.392666 2.456577 2.412239 3.378268 15 H 2.392418 3.107345 2.545836 2.705163 3.756144 16 H 2.456360 2.545886 2.630527 3.378464 4.251487 11 12 13 14 15 11 H 0.000000 12 C 2.127360 0.000000 13 H 3.056409 1.075850 0.000000 14 C 2.705465 1.389228 2.121270 0.000000 15 H 2.555583 2.126969 3.056156 1.074247 0.000000 16 H 3.756645 2.130246 2.437681 1.075987 1.801528 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 -0.975735 -1.206984 0.256825 2 1 0 -1.298380 -2.126982 -0.198538 3 1 0 -0.820792 -1.279015 1.317422 4 6 0 -1.412538 -0.001201 -0.277622 5 1 0 -1.804364 -0.001737 -1.279588 6 6 0 -0.977975 1.205238 0.256685 7 1 0 -0.824747 1.276716 1.317553 8 1 0 -1.302251 2.124706 -0.198462 9 6 0 0.977875 -1.205234 -0.256806 10 1 0 1.302827 -2.124451 0.198395 11 1 0 0.823837 -1.277156 -1.317556 12 6 0 1.412562 0.001329 0.277606 13 1 0 1.804130 0.001550 1.279668 14 6 0 0.975731 1.207004 -0.256699 15 1 0 0.822093 1.278426 -1.317501 16 1 0 1.298125 2.127033 0.198666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910486 4.0343881 2.4720031 ********************************************************************** 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 -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10058 -1.03225 -0.95526 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74765 -0.65472 -0.63081 -0.60682 Alpha occ. eigenvalues -- -0.57219 -0.52888 -0.50793 -0.50760 -0.50296 Alpha occ. eigenvalues -- -0.47898 -0.33722 -0.28101 Alpha virt. eigenvalues -- 0.14407 0.20691 0.28002 0.28798 0.30971 Alpha virt. eigenvalues -- 0.32781 0.33095 0.34113 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41869 0.53027 0.53981 Alpha virt. eigenvalues -- 0.57307 0.57349 0.88003 0.88848 0.89368 Alpha virt. eigenvalues -- 0.93603 0.97948 0.98260 1.06962 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12120 1.14701 1.20029 Alpha virt. eigenvalues -- 1.26123 1.28945 1.29569 1.31544 1.33174 Alpha virt. eigenvalues -- 1.34288 1.38374 1.40628 1.41957 1.43377 Alpha virt. eigenvalues -- 1.45974 1.48852 1.61260 1.62731 1.67693 Alpha virt. eigenvalues -- 1.77719 1.95868 2.00061 2.28250 2.30830 Alpha virt. eigenvalues -- 2.75450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373285 0.387626 0.397064 0.438520 -0.042381 -0.112906 2 H 0.387626 0.471765 -0.024078 -0.044466 -0.002376 0.003386 3 H 0.397064 -0.024078 0.474379 -0.049663 0.002272 0.000564 4 C 0.438520 -0.044466 -0.049663 5.303801 0.407687 0.438357 5 H -0.042381 -0.002376 0.002272 0.407687 0.468733 -0.042370 6 C -0.112906 0.003386 0.000564 0.438357 -0.042370 5.373362 7 H 0.000547 -0.000042 0.001857 -0.049815 0.002278 0.397099 8 H 0.003387 -0.000062 -0.000042 -0.044450 -0.002379 0.387642 9 C 0.093332 -0.010575 -0.021064 -0.055853 0.000214 -0.018465 10 H -0.010566 -0.000292 -0.000564 0.001084 -0.000016 0.000187 11 H -0.021030 -0.000565 0.000962 -0.006391 0.000398 0.000462 12 C -0.055852 0.001085 -0.006400 -0.052658 0.000010 -0.055841 13 H 0.000215 -0.000016 0.000399 0.000009 0.000004 0.000218 14 C -0.018468 0.000187 0.000462 -0.055855 0.000219 0.093310 15 H 0.000460 -0.000011 -0.000005 -0.006388 0.000397 -0.021001 16 H 0.000187 0.000000 -0.000011 0.001085 -0.000016 -0.010582 7 8 9 10 11 12 1 C 0.000547 0.003387 0.093332 -0.010566 -0.021030 -0.055852 2 H -0.000042 -0.000062 -0.010575 -0.000292 -0.000565 0.001085 3 H 0.001857 -0.000042 -0.021064 -0.000564 0.000962 -0.006400 4 C -0.049815 -0.044450 -0.055853 0.001084 -0.006391 -0.052658 5 H 0.002278 -0.002379 0.000214 -0.000016 0.000398 0.000010 6 C 0.397099 0.387642 -0.018465 0.000187 0.000462 -0.055841 7 H 0.474469 -0.024072 0.000459 -0.000011 -0.000005 -0.006386 8 H -0.024072 0.471718 0.000187 0.000000 -0.000011 0.001084 9 C 0.000459 0.000187 5.373461 0.387639 0.397061 0.438439 10 H -0.000011 0.000000 0.387639 0.471794 -0.024074 -0.044489 11 H -0.000005 -0.000011 0.397061 -0.024074 0.474438 -0.049718 12 C -0.006386 0.001084 0.438439 -0.044489 -0.049718 5.303812 13 H 0.000397 -0.000016 -0.042396 -0.002380 0.002275 0.407689 14 C -0.020988 -0.010577 -0.112912 0.003389 0.000557 0.438420 15 H 0.000958 -0.000563 0.000548 -0.000042 0.001858 -0.049778 16 H -0.000563 -0.000294 0.003387 -0.000062 -0.000042 -0.044453 13 14 15 16 1 C 0.000215 -0.018468 0.000460 0.000187 2 H -0.000016 0.000187 -0.000011 0.000000 3 H 0.000399 0.000462 -0.000005 -0.000011 4 C 0.000009 -0.055855 -0.006388 0.001085 5 H 0.000004 0.000219 0.000397 -0.000016 6 C 0.000218 0.093310 -0.021001 -0.010582 7 H 0.000397 -0.020988 0.000958 -0.000563 8 H -0.000016 -0.010577 -0.000563 -0.000294 9 C -0.042396 -0.112912 0.000548 0.003387 10 H -0.002380 0.003389 -0.000042 -0.000062 11 H 0.002275 0.000557 0.001858 -0.000042 12 C 0.407689 0.438420 -0.049778 -0.044453 13 H 0.468792 -0.042383 0.002277 -0.002378 14 C -0.042383 5.373338 0.397088 0.387632 15 H 0.002277 0.397088 0.474447 -0.024069 16 H -0.002378 0.387632 -0.024069 0.471726 Mulliken charges: 1 1 C -0.433421 2 H 0.218433 3 H 0.223868 4 C -0.225005 5 H 0.207327 6 C -0.433421 7 H 0.223818 8 H 0.218449 9 C -0.433462 10 H 0.218402 11 H 0.223825 12 C -0.224965 13 H 0.207293 14 C -0.433418 15 H 0.223825 16 H 0.218454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008880 4 C -0.017678 6 C 0.008845 9 C 0.008765 12 C -0.017672 14 C 0.008860 Electronic spatial extent (au): = 569.8281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3781 YY= -35.6420 ZZ= -36.8768 XY= -0.0098 XZ= 2.0243 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4125 YY= 3.3237 ZZ= 2.0888 XY= -0.0098 XZ= 2.0243 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= 0.0043 ZZZ= -0.0001 XYY= 0.0002 XXY= 0.0004 XXZ= -0.0019 XZZ= 0.0005 YZZ= -0.0010 YYZ= 0.0008 XYZ= -0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5948 YYYY= -308.1898 ZZZZ= -86.4983 XXXY= -0.0679 XXXZ= 13.2296 YYYX= -0.0234 YYYZ= 0.0106 ZZZX= 2.6515 ZZZY= 0.0011 XXYY= -111.4785 XXZZ= -73.4528 YYZZ= -68.8253 XXYZ= 0.0070 YYXZ= 4.0253 ZZXY= -0.0038 N-N= 2.317695888066D+02 E-N=-1.001880000386D+03 KE= 2.312269948906D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RHF|3-21G|C6H10|SI211|10-Mar-2014|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||TS Chair_ Berny||0,1|C,-1.2313023131,-0.2131057231,0.0937989296|H,-2.1495115783, 0.3288996807,0.2386219681|H,-1.2962748092,-1.2535386739,0.3532975622|C ,-0.0228414216,0.4490449021,0.2713455776|H,-0.0256016646,1.5247673134, 0.2547134594|C,1.1804620715,-0.2078971547,0.0470432394|H,1.2590021354, -1.2476795587,0.3053301552|H,2.1013710322,0.3377519083,0.1562634432|C, -1.269582753,-0.4773418194,-1.9084815329|H,-2.1902527049,-1.0232958063 ,-2.0183119737|H,-1.3485518347,0.5626380491,-2.1659656019|C,-0.0661570 017,-1.1344269562,-2.1328621835|H,-0.0637067128,-2.2101412926,-2.11594 75863|C,1.1421978124,-0.4723981778,-1.9552327249|H,1.2065357084,0.5677 293208,-2.2160054171|H,2.0604431641,-1.0143092515,-2.0998238442||Versi on=EM64W-G09RevD.01|State=1-A|HF=-231.6193221|RMSD=2.201e-009|RMSF=4.6 21e-005|Dipole=0.00003,0.0000135,0.0000455|Quadrupole=2.4686421,1.8083 69,-4.2770111,-0.0148837,-0.12775,-0.8805774|PG=C01 [X(C6H10)]||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 17:18:23 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\si211\3rdyearphyscomp\TS_Chair_Berny.chk" -------------- TS Chair_Berny -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2313023131,-0.2131057231,0.0937989296 H,0,-2.1495115783,0.3288996807,0.2386219681 H,0,-1.2962748092,-1.2535386739,0.3532975622 C,0,-0.0228414216,0.4490449021,0.2713455776 H,0,-0.0256016646,1.5247673134,0.2547134594 C,0,1.1804620715,-0.2078971547,0.0470432394 H,0,1.2590021354,-1.2476795587,0.3053301552 H,0,2.1013710322,0.3377519083,0.1562634432 C,0,-1.269582753,-0.4773418194,-1.9084815329 H,0,-2.1902527049,-1.0232958063,-2.0183119737 H,0,-1.3485518347,0.5626380491,-2.1659656019 C,0,-0.0661570017,-1.1344269562,-2.1328621835 H,0,-0.0637067128,-2.2101412926,-2.1159475863 C,0,1.1421978124,-0.4723981778,-1.9552327249 H,0,1.2065357084,0.5677293208,-2.2160054171 H,0,2.0604431641,-1.0143092515,-2.0998238442 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.02 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.3921 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.5452 calculate D2E/DX2 analytically ! ! R7 R(3,9) 2.3914 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.3892 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.02 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3894 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8108 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0098 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.552 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.9017 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 122.6368 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8584 calculate D2E/DX2 analytically ! ! A7 A(4,1,11) 90.5042 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 118.1849 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.4909 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.2011 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.8312 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 119.0225 calculate D2E/DX2 analytically ! ! A13 A(4,6,14) 101.8621 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8199 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 96.4864 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 100.5579 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 100.5892 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 101.8606 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 85.5437 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 122.689 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 90.5103 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 113.8178 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 118.9917 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 118.8683 calculate D2E/DX2 analytically ! ! A25 A(2,11,9) 73.0101 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 118.1845 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 120.4888 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 118.1962 calculate D2E/DX2 analytically ! ! A29 A(6,14,12) 101.8653 calculate D2E/DX2 analytically ! ! A30 A(6,14,15) 96.471 calculate D2E/DX2 analytically ! ! A31 A(6,14,16) 100.5434 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 118.8464 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 119.0189 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.823 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -18.0735 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -177.7435 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -164.5286 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 35.8014 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) 91.2198 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) -68.4502 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 67.0879 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -92.5821 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,10) -59.2227 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,12) 177.8825 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,10) 177.8775 calculate D2E/DX2 analytically ! ! D12 D(4,1,9,12) 54.9827 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -35.8793 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) 177.7519 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,14) 68.4436 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,7) 164.4539 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,8) 18.0851 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,14) -91.2232 calculate D2E/DX2 analytically ! ! D19 D(4,6,14,12) -54.9745 calculate D2E/DX2 analytically ! ! D20 D(4,6,14,15) 66.357 calculate D2E/DX2 analytically ! ! D21 D(4,6,14,16) -177.8836 calculate D2E/DX2 analytically ! ! D22 D(7,6,14,12) 66.3449 calculate D2E/DX2 analytically ! ! D23 D(7,6,14,15) -172.3236 calculate D2E/DX2 analytically ! ! D24 D(7,6,14,16) -56.5642 calculate D2E/DX2 analytically ! ! D25 D(8,6,14,12) -177.8917 calculate D2E/DX2 analytically ! ! D26 D(8,6,14,15) -56.5602 calculate D2E/DX2 analytically ! ! D27 D(8,6,14,16) 59.1993 calculate D2E/DX2 analytically ! ! D28 D(3,9,11,2) -17.164 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,2) 83.3429 calculate D2E/DX2 analytically ! ! D30 D(12,9,11,2) -128.6251 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) 91.2017 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) -68.4446 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,13) 67.0566 calculate D2E/DX2 analytically ! ! D34 D(3,9,12,14) -92.5897 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,13) -18.1308 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,14) -177.777 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,13) -164.5066 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,14) 35.8472 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,6) 68.4385 calculate D2E/DX2 analytically ! ! D40 D(9,12,14,15) -35.8735 calculate D2E/DX2 analytically ! ! D41 D(9,12,14,16) 177.7296 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,6) -91.2055 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,15) 164.4826 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,16) 18.0857 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 -1.231302 -0.213106 0.093799 2 1 0 -2.149512 0.328900 0.238622 3 1 0 -1.296275 -1.253539 0.353298 4 6 0 -0.022841 0.449045 0.271346 5 1 0 -0.025602 1.524767 0.254713 6 6 0 1.180462 -0.207897 0.047043 7 1 0 1.259002 -1.247680 0.305330 8 1 0 2.101371 0.337752 0.156263 9 6 0 -1.269583 -0.477342 -1.908482 10 1 0 -2.190253 -1.023296 -2.018312 11 1 0 -1.348552 0.562638 -2.165966 12 6 0 -0.066157 -1.134427 -2.132862 13 1 0 -0.063707 -2.210141 -2.115948 14 6 0 1.142198 -0.472398 -1.955233 15 1 0 1.206536 0.567729 -2.216005 16 1 0 2.060443 -1.014309 -2.099824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076035 0.000000 3 H 1.074273 1.801465 0.000000 4 C 1.389368 2.130313 2.127708 0.000000 5 H 2.121276 2.437489 3.056683 1.075855 0.000000 6 C 2.412223 3.378399 2.705806 1.389181 2.121283 7 H 2.704941 3.756064 2.555734 2.126770 3.056015 8 H 3.378470 4.251690 3.756997 2.130237 2.437768 9 C 2.020003 2.456492 2.391409 2.676603 3.199272 10 H 2.457032 2.631320 2.544944 3.479654 4.042893 11 H 2.392083 2.545233 3.106110 2.776850 2.921571 12 C 2.676643 3.479314 2.776395 2.879145 3.574000 13 H 3.199126 4.042438 2.920870 3.573809 4.423915 14 C 3.146310 4.036140 3.447556 2.676570 3.199420 15 H 3.447891 4.164768 4.022735 2.777115 2.922077 16 H 4.036025 4.999626 4.164444 3.479069 4.042566 6 7 8 9 10 6 C 0.000000 7 H 1.074257 0.000000 8 H 1.075981 1.801499 0.000000 9 C 3.146331 3.447916 4.036196 0.000000 10 H 4.036370 4.164975 4.999926 1.075993 0.000000 11 H 3.447759 4.022921 4.164768 1.074287 1.801513 12 C 2.676659 2.777347 3.479308 1.389367 2.130083 13 H 3.199292 2.922067 4.042557 2.121267 2.437280 14 C 2.020033 2.392666 2.456577 2.412239 3.378268 15 H 2.392418 3.107345 2.545836 2.705163 3.756144 16 H 2.456360 2.545886 2.630527 3.378464 4.251487 11 12 13 14 15 11 H 0.000000 12 C 2.127360 0.000000 13 H 3.056409 1.075850 0.000000 14 C 2.705465 1.389228 2.121270 0.000000 15 H 2.555583 2.126969 3.056156 1.074247 0.000000 16 H 3.756645 2.130246 2.437681 1.075987 1.801528 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 -0.975735 -1.206984 0.256825 2 1 0 -1.298380 -2.126982 -0.198538 3 1 0 -0.820792 -1.279015 1.317422 4 6 0 -1.412538 -0.001201 -0.277622 5 1 0 -1.804364 -0.001737 -1.279588 6 6 0 -0.977975 1.205238 0.256685 7 1 0 -0.824747 1.276716 1.317553 8 1 0 -1.302251 2.124706 -0.198462 9 6 0 0.977875 -1.205234 -0.256806 10 1 0 1.302827 -2.124451 0.198395 11 1 0 0.823837 -1.277156 -1.317556 12 6 0 1.412562 0.001329 0.277606 13 1 0 1.804130 0.001550 1.279668 14 6 0 0.975731 1.207004 -0.256699 15 1 0 0.822093 1.278426 -1.317501 16 1 0 1.298125 2.127033 0.198666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910486 4.0343881 2.4720031 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 231.7695888066 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\si211\3rdyearphyscomp\TS_Chair_Berny.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) = -231.619322148 A.U. after 1 cycles NFock= 1 Conv=0.34D-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 3.37D+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= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.10D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.67D-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 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.61D-10 5.55D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.29D-11 1.89D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.18D-12 4.66D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.57D-14 8.55D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.46D+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 8.35D-04. 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= 8.21D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 30 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= 5.00D-16 Solved reduced A of dimension 300 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 -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10058 -1.03225 -0.95526 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74765 -0.65472 -0.63081 -0.60682 Alpha occ. eigenvalues -- -0.57219 -0.52888 -0.50793 -0.50760 -0.50296 Alpha occ. eigenvalues -- -0.47898 -0.33722 -0.28101 Alpha virt. eigenvalues -- 0.14407 0.20691 0.28002 0.28798 0.30971 Alpha virt. eigenvalues -- 0.32781 0.33095 0.34113 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41869 0.53027 0.53981 Alpha virt. eigenvalues -- 0.57307 0.57349 0.88003 0.88848 0.89368 Alpha virt. eigenvalues -- 0.93603 0.97948 0.98260 1.06962 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12120 1.14701 1.20029 Alpha virt. eigenvalues -- 1.26123 1.28945 1.29569 1.31544 1.33174 Alpha virt. eigenvalues -- 1.34288 1.38374 1.40628 1.41957 1.43377 Alpha virt. eigenvalues -- 1.45974 1.48852 1.61260 1.62731 1.67693 Alpha virt. eigenvalues -- 1.77719 1.95868 2.00061 2.28250 2.30830 Alpha virt. eigenvalues -- 2.75450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373285 0.387626 0.397064 0.438520 -0.042381 -0.112906 2 H 0.387626 0.471765 -0.024078 -0.044466 -0.002376 0.003386 3 H 0.397064 -0.024078 0.474379 -0.049663 0.002272 0.000564 4 C 0.438520 -0.044466 -0.049663 5.303801 0.407687 0.438357 5 H -0.042381 -0.002376 0.002272 0.407687 0.468733 -0.042370 6 C -0.112906 0.003386 0.000564 0.438357 -0.042370 5.373362 7 H 0.000547 -0.000042 0.001857 -0.049815 0.002278 0.397099 8 H 0.003387 -0.000062 -0.000042 -0.044450 -0.002379 0.387642 9 C 0.093332 -0.010575 -0.021064 -0.055853 0.000214 -0.018465 10 H -0.010566 -0.000292 -0.000564 0.001084 -0.000016 0.000187 11 H -0.021030 -0.000565 0.000962 -0.006391 0.000398 0.000462 12 C -0.055852 0.001085 -0.006400 -0.052658 0.000010 -0.055841 13 H 0.000215 -0.000016 0.000399 0.000009 0.000004 0.000218 14 C -0.018468 0.000187 0.000462 -0.055855 0.000219 0.093310 15 H 0.000460 -0.000011 -0.000005 -0.006388 0.000397 -0.021001 16 H 0.000187 0.000000 -0.000011 0.001085 -0.000016 -0.010582 7 8 9 10 11 12 1 C 0.000547 0.003387 0.093332 -0.010566 -0.021030 -0.055852 2 H -0.000042 -0.000062 -0.010575 -0.000292 -0.000565 0.001085 3 H 0.001857 -0.000042 -0.021064 -0.000564 0.000962 -0.006400 4 C -0.049815 -0.044450 -0.055853 0.001084 -0.006391 -0.052658 5 H 0.002278 -0.002379 0.000214 -0.000016 0.000398 0.000010 6 C 0.397099 0.387642 -0.018465 0.000187 0.000462 -0.055841 7 H 0.474469 -0.024072 0.000459 -0.000011 -0.000005 -0.006386 8 H -0.024072 0.471718 0.000187 0.000000 -0.000011 0.001084 9 C 0.000459 0.000187 5.373461 0.387639 0.397061 0.438439 10 H -0.000011 0.000000 0.387639 0.471794 -0.024074 -0.044489 11 H -0.000005 -0.000011 0.397061 -0.024074 0.474438 -0.049718 12 C -0.006386 0.001084 0.438439 -0.044489 -0.049718 5.303812 13 H 0.000397 -0.000016 -0.042396 -0.002380 0.002275 0.407689 14 C -0.020988 -0.010577 -0.112912 0.003389 0.000557 0.438420 15 H 0.000958 -0.000563 0.000548 -0.000042 0.001858 -0.049778 16 H -0.000563 -0.000294 0.003387 -0.000062 -0.000042 -0.044453 13 14 15 16 1 C 0.000215 -0.018468 0.000460 0.000187 2 H -0.000016 0.000187 -0.000011 0.000000 3 H 0.000399 0.000462 -0.000005 -0.000011 4 C 0.000009 -0.055855 -0.006388 0.001085 5 H 0.000004 0.000219 0.000397 -0.000016 6 C 0.000218 0.093310 -0.021001 -0.010582 7 H 0.000397 -0.020988 0.000958 -0.000563 8 H -0.000016 -0.010577 -0.000563 -0.000294 9 C -0.042396 -0.112912 0.000548 0.003387 10 H -0.002380 0.003389 -0.000042 -0.000062 11 H 0.002275 0.000557 0.001858 -0.000042 12 C 0.407689 0.438420 -0.049778 -0.044453 13 H 0.468792 -0.042383 0.002277 -0.002378 14 C -0.042383 5.373338 0.397088 0.387632 15 H 0.002277 0.397088 0.474447 -0.024069 16 H -0.002378 0.387632 -0.024069 0.471726 Mulliken charges: 1 1 C -0.433421 2 H 0.218433 3 H 0.223868 4 C -0.225005 5 H 0.207327 6 C -0.433421 7 H 0.223818 8 H 0.218449 9 C -0.433462 10 H 0.218402 11 H 0.223825 12 C -0.224965 13 H 0.207293 14 C -0.433418 15 H 0.223825 16 H 0.218454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008880 4 C -0.017678 6 C 0.008845 9 C 0.008765 12 C -0.017672 14 C 0.008860 APT charges: 1 1 C 0.084133 2 H 0.018048 3 H -0.009679 4 C -0.212598 5 H 0.027483 6 C 0.084360 7 H -0.009776 8 H 0.018065 9 C 0.084350 10 H 0.017984 11 H -0.009758 12 C -0.212657 13 H 0.027469 14 C 0.084236 15 H -0.009740 16 H 0.018083 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092501 4 C -0.185115 6 C 0.092649 9 C 0.092576 12 C -0.185189 14 C 0.092579 Electronic spatial extent (au): = 569.8281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3781 YY= -35.6420 ZZ= -36.8768 XY= -0.0098 XZ= 2.0243 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4125 YY= 3.3237 ZZ= 2.0888 XY= -0.0098 XZ= 2.0243 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0014 YYY= 0.0043 ZZZ= -0.0001 XYY= 0.0002 XXY= 0.0004 XXZ= -0.0019 XZZ= 0.0005 YZZ= -0.0010 YYZ= 0.0008 XYZ= -0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5948 YYYY= -308.1898 ZZZZ= -86.4983 XXXY= -0.0679 XXXZ= 13.2296 YYYX= -0.0234 YYYZ= 0.0106 ZZZX= 2.6515 ZZZY= 0.0011 XXYY= -111.4785 XXZZ= -73.4528 YYZZ= -68.8253 XXYZ= 0.0070 YYXZ= 4.0253 ZZXY= -0.0038 N-N= 2.317695888066D+02 E-N=-1.001880000429D+03 KE= 2.312269949047D+02 Exact polarizability: 64.164 -0.009 70.928 5.809 0.005 49.765 Approx polarizability: 63.882 -0.007 69.174 7.402 0.005 45.880 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 --- -817.7938 -3.7799 -3.3162 0.0006 0.0008 0.0008 Low frequencies --- 3.2366 209.5443 396.2276 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0601797 2.5578192 0.4527075 Diagonal vibrational hyperpolarizability: -0.0288281 0.0093802 -0.0035189 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 -- -817.7938 209.5443 396.2276 Red. masses -- 9.8881 2.2188 6.7674 Frc consts -- 3.8963 0.0574 0.6260 IR Inten -- 5.8861 1.5767 0.0000 Raman Activ -- 0.0000 0.0000 16.8534 Depolar (P) -- 0.7209 0.7495 0.3858 Depolar (U) -- 0.8378 0.8568 0.5568 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 0.00 0.02 0.04 0.02 -0.05 0.33 0.24 0.01 -0.02 3 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.15 -0.02 -0.01 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 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 11 1 0.20 -0.04 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 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 0.04 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 16 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.24 -0.01 0.02 4 5 6 A A A Frequencies -- 419.3079 422.0851 497.1358 Red. masses -- 4.3690 1.9997 1.8038 Frc consts -- 0.4526 0.2099 0.2627 IR Inten -- 0.0088 6.3536 0.0000 Raman Activ -- 17.1758 0.0227 3.8777 Depolar (P) -- 0.7500 0.7500 0.5415 Depolar (U) -- 0.8571 0.8571 0.7026 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 2 1 0.16 0.14 0.06 -0.02 0.02 -0.16 0.05 -0.04 0.28 3 1 0.25 0.24 -0.04 0.19 -0.24 -0.09 0.02 0.36 0.08 4 6 0.01 0.12 -0.01 -0.09 0.00 0.14 0.00 0.00 -0.11 5 1 0.02 0.11 -0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 6 6 -0.20 0.17 0.04 0.04 0.06 -0.06 0.00 -0.09 0.06 7 1 -0.27 0.22 0.05 0.17 0.25 -0.09 0.02 -0.36 0.08 8 1 -0.16 0.14 -0.04 -0.03 -0.01 -0.16 0.05 0.04 0.28 9 6 0.19 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 1 0.16 -0.14 0.06 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 11 1 0.25 -0.24 -0.04 0.19 0.24 -0.09 -0.02 0.36 -0.08 12 6 0.00 -0.12 -0.01 -0.09 0.00 0.14 0.00 0.00 0.11 13 1 0.02 -0.11 -0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 14 6 -0.20 -0.17 0.04 0.04 -0.06 -0.06 0.00 -0.09 -0.06 15 1 -0.27 -0.22 0.05 0.17 -0.25 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.04 -0.03 0.01 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1483 574.8312 876.3064 Red. masses -- 1.5775 2.6376 1.6015 Frc consts -- 0.2593 0.5135 0.7246 IR Inten -- 1.2932 0.0000 170.8720 Raman Activ -- 0.0000 36.2702 0.0788 Depolar (P) -- 0.7218 0.7496 0.7201 Depolar (U) -- 0.8384 0.8569 0.8373 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.00 2 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.33 -0.03 -0.10 3 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.13 -0.03 0.03 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.14 0.00 0.01 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.29 0.00 -0.16 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.00 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.13 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.33 0.03 -0.10 9 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.03 0.01 10 1 0.00 0.03 0.24 0.06 0.01 0.02 0.39 0.03 -0.13 11 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.15 0.04 0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.16 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.37 0.00 -0.19 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.03 0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.15 -0.04 0.04 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.39 -0.03 -0.13 10 11 12 A A A Frequencies -- 876.8031 905.4730 909.7492 Red. masses -- 1.3929 1.1817 1.1449 Frc consts -- 0.6309 0.5708 0.5583 IR Inten -- 1.3924 30.1907 0.0002 Raman Activ -- 9.6669 0.0000 0.7406 Depolar (P) -- 0.7217 0.4346 0.7500 Depolar (U) -- 0.8383 0.6058 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 1 -0.34 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 3 1 0.15 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 4 6 0.12 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.44 0.00 0.17 0.00 0.11 0.00 0.00 0.06 0.00 6 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 0.15 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 8 1 -0.34 0.02 0.17 0.42 0.02 -0.17 0.21 -0.11 -0.26 9 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 1 0.28 -0.02 -0.15 0.42 0.02 -0.17 -0.21 0.11 0.25 11 1 -0.12 0.05 0.03 0.18 0.03 -0.05 0.29 -0.20 -0.07 12 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.39 0.00 -0.14 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 0.00 0.03 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 15 1 -0.12 -0.05 0.03 -0.18 0.03 0.05 -0.29 -0.20 0.07 16 1 0.28 0.02 -0.15 -0.42 0.02 0.17 0.21 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.2308 1087.1559 1097.1398 Red. masses -- 1.2973 1.9472 1.2732 Frc consts -- 0.7940 1.3560 0.9030 IR Inten -- 3.4715 0.0002 38.3228 Raman Activ -- 0.0000 36.5747 0.0001 Depolar (P) -- 0.0649 0.1282 0.1336 Depolar (U) -- 0.1219 0.2273 0.2357 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 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 3 1 0.23 0.29 -0.10 -0.03 0.09 0.01 -0.24 -0.08 0.05 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 -0.18 -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 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 8 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 11 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 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 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.5666 1135.3497 1137.5640 Red. masses -- 1.0523 1.7026 1.0262 Frc consts -- 0.7605 1.2930 0.7824 IR Inten -- 0.0000 4.2950 2.7775 Raman Activ -- 3.5663 0.0000 0.0001 Depolar (P) -- 0.7500 0.6994 0.1264 Depolar (U) -- 0.8571 0.8231 0.2244 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 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 3 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 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 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 8 1 0.26 0.16 0.10 0.31 0.27 0.10 -0.23 -0.12 -0.06 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 -0.26 -0.16 -0.10 0.32 0.27 0.10 -0.23 -0.12 -0.05 11 1 0.23 0.25 -0.02 -0.05 -0.02 0.04 0.35 0.18 -0.08 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 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 16 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1165.0753 1222.1411 1247.5919 Red. masses -- 1.2570 1.1711 1.2330 Frc consts -- 1.0053 1.0306 1.1307 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0038 12.6999 7.7058 Depolar (P) -- 0.6660 0.0868 0.7500 Depolar (U) -- 0.7995 0.1598 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 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 3 1 0.16 0.00 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 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 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 8 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.07 0.09 11 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 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 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 16 1 -0.40 0.20 0.00 0.03 -0.02 0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.3818 1367.8500 1391.6166 Red. masses -- 1.3421 1.4593 1.8712 Frc consts -- 1.2701 1.6087 2.1351 IR Inten -- 6.2037 2.9393 0.0001 Raman Activ -- 0.0001 0.0014 23.9032 Depolar (P) -- 0.7361 0.2514 0.2112 Depolar (U) -- 0.8480 0.4018 0.3488 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 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.07 0.20 -0.19 0.02 -0.19 0.39 -0.03 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 -0.05 -0.03 -0.01 -0.08 7 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 11 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 0.19 0.38 0.03 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 0.01 -0.17 14 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8442 1414.5050 1575.1845 Red. masses -- 1.3677 1.9574 1.4007 Frc consts -- 1.6063 2.3075 2.0476 IR Inten -- 0.0055 1.1662 4.9018 Raman Activ -- 25.9703 0.1248 0.0000 Depolar (P) -- 0.7500 0.7500 0.1095 Depolar (U) -- 0.8571 0.8571 0.1974 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.06 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 2 1 -0.06 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.08 -0.22 0.05 -0.11 0.36 -0.04 0.00 -0.14 -0.03 4 6 0.00 0.07 -0.01 0.07 0.01 0.15 0.00 0.12 0.00 5 1 0.00 0.61 -0.01 0.03 0.05 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.04 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 7 1 -0.07 -0.17 -0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 8 1 0.03 -0.04 -0.06 0.21 0.09 0.00 -0.12 -0.19 -0.21 9 6 0.03 0.05 0.06 -0.04 -0.02 -0.07 0.02 -0.01 0.02 10 1 -0.06 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 11 1 0.08 0.22 0.05 -0.11 -0.36 -0.04 0.00 -0.14 0.03 12 6 0.00 -0.07 -0.01 0.07 -0.01 0.15 0.00 0.12 0.00 13 1 0.00 -0.61 -0.01 0.03 -0.05 0.17 0.00 -0.50 0.00 14 6 -0.03 0.04 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 15 1 -0.07 0.17 -0.04 -0.13 0.39 -0.05 0.00 -0.14 -0.03 16 1 0.03 0.04 -0.06 0.21 -0.09 0.00 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9398 1677.7104 1679.4517 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8906 2.3749 2.0326 IR Inten -- 0.0000 0.1996 11.5296 Raman Activ -- 18.2869 0.0022 0.0105 Depolar (P) -- 0.7500 0.7500 0.7474 Depolar (U) -- 0.8571 0.8571 0.8554 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 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.31 3 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.32 -0.04 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 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.32 -0.04 8 1 0.07 0.19 0.29 0.01 -0.08 -0.28 0.07 0.15 0.31 9 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.33 11 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.08 0.34 -0.05 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 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 16 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.33 31 32 33 A A A Frequencies -- 1680.6969 1731.9380 3299.0503 Red. masses -- 1.2185 2.5156 1.0603 Frc consts -- 2.0280 4.4459 6.7990 IR Inten -- 0.0066 0.0000 17.9254 Raman Activ -- 18.7483 3.3003 3.0048 Depolar (P) -- 0.7470 0.7500 0.7465 Depolar (U) -- 0.8552 0.8571 0.8549 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 -0.04 0.01 2 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.13 0.40 0.21 3 1 0.07 0.33 0.05 0.04 0.32 0.06 -0.06 0.01 -0.33 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 -0.25 6 6 0.01 0.06 0.04 -0.02 -0.12 -0.03 0.00 0.02 0.00 7 1 0.08 -0.33 0.05 -0.04 0.32 -0.06 -0.03 -0.01 -0.17 8 1 -0.06 -0.15 -0.34 0.03 0.02 0.22 0.08 -0.23 0.12 9 6 -0.01 -0.05 -0.03 0.02 0.11 0.03 -0.01 0.04 0.01 10 1 0.05 0.15 0.32 -0.03 -0.02 -0.22 0.13 -0.38 0.20 11 1 -0.07 0.31 -0.04 0.04 -0.32 0.06 -0.06 -0.01 -0.32 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 -0.25 14 6 -0.01 0.06 -0.03 -0.02 0.12 -0.03 0.00 -0.02 0.00 15 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.03 0.01 -0.17 16 1 0.05 -0.15 0.32 0.03 -0.02 0.22 0.08 0.23 0.12 34 35 36 A A A Frequencies -- 3299.5575 3303.8979 3305.8976 Red. masses -- 1.0590 1.0633 1.0571 Frc consts -- 6.7926 6.8382 6.8069 IR Inten -- 1.1662 0.1242 42.0060 Raman Activ -- 45.6016 149.4154 0.3881 Depolar (P) -- 0.7499 0.2655 0.3497 Depolar (U) -- 0.8571 0.4196 0.5182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 1 0.08 0.23 0.12 -0.11 -0.31 -0.16 -0.10 -0.29 -0.15 3 1 -0.04 0.01 -0.25 0.04 -0.01 0.24 0.05 -0.01 0.32 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.03 0.00 0.06 0.14 0.00 0.35 -0.01 0.00 -0.02 6 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.03 0.02 7 1 0.06 0.02 0.37 0.04 0.01 0.21 -0.06 -0.02 -0.35 8 1 -0.13 0.39 -0.20 -0.10 0.28 -0.14 0.11 -0.32 0.17 9 6 0.00 0.02 0.01 0.00 0.03 0.01 0.00 0.03 0.02 10 1 0.08 -0.23 0.12 0.11 -0.32 0.16 0.10 -0.30 0.16 11 1 -0.04 -0.01 -0.25 -0.05 -0.01 -0.25 -0.05 -0.01 -0.33 12 6 0.00 0.00 -0.01 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.03 0.00 0.07 -0.14 0.00 -0.36 0.01 0.00 0.02 14 6 0.00 0.04 -0.02 0.00 -0.02 0.01 0.00 0.03 -0.02 15 1 0.06 -0.02 0.37 -0.04 0.01 -0.21 0.06 -0.02 0.34 16 1 -0.13 -0.39 -0.20 0.10 0.28 0.14 -0.11 -0.32 -0.17 37 38 39 A A A Frequencies -- 3316.8148 3319.3740 3372.3065 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0353 7.4685 IR Inten -- 26.5119 0.0017 6.2856 Raman Activ -- 0.0067 319.1955 0.0928 Depolar (P) -- 0.1535 0.1425 0.6317 Depolar (U) -- 0.2662 0.2494 0.7743 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 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.30 -0.14 3 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.37 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 -0.01 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 0.06 0.03 0.35 8 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.28 0.14 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.14 11 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 0.06 0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 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 -0.04 0.01 -0.21 0.04 -0.01 0.26 -0.06 0.03 -0.35 16 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.28 -0.14 40 41 42 A A A Frequencies -- 3377.9569 3378.2937 3382.8321 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4931 7.4881 7.4988 IR Inten -- 0.0098 0.0435 43.2584 Raman Activ -- 124.7391 93.3636 0.1031 Depolar (P) -- 0.6426 0.7490 0.7330 Depolar (U) -- 0.7824 0.8565 0.8459 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 0.10 0.30 0.14 0.09 0.26 0.13 -0.09 -0.26 -0.12 3 1 0.06 -0.03 0.37 0.05 -0.02 0.36 -0.05 0.03 -0.35 4 6 -0.01 0.00 -0.02 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 0.04 0.01 -0.02 0.04 7 1 0.06 0.03 0.33 -0.06 -0.03 -0.38 -0.06 -0.03 -0.37 8 1 0.09 -0.27 0.13 -0.10 0.29 -0.14 -0.09 0.28 -0.13 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 10 1 -0.08 0.25 -0.12 0.11 -0.31 0.15 -0.09 0.26 -0.13 11 1 -0.05 -0.02 -0.30 0.06 0.03 0.41 -0.05 -0.03 -0.35 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 0.02 -0.06 0.00 -0.16 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.06 0.03 -0.38 -0.05 0.02 -0.34 -0.06 0.03 -0.38 16 1 -0.10 -0.31 -0.15 -0.08 -0.25 -0.12 -0.09 -0.28 -0.13 ------------------- - 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 -- 393.10000 447.33951 730.07239 X 0.99990 -0.00068 0.01381 Y 0.00068 1.00000 0.00002 Z -0.01381 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19362 0.11864 Rotational constants (GHZ): 4.59105 4.03439 2.47200 1 imaginary frequencies ignored. Zero-point vibrational energy 400716.3 (Joules/Mol) 95.77348 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 570.08 603.29 607.29 715.27 (Kelvin) 759.89 827.05 1260.81 1261.52 1302.77 1308.92 1466.44 1564.17 1578.54 1593.54 1633.51 1636.70 1676.28 1758.39 1795.00 1823.48 1968.03 2002.22 2031.33 2035.15 2266.34 2310.59 2413.85 2416.35 2418.14 2491.87 4746.59 4747.32 4753.57 4756.44 4772.15 4775.83 4851.99 4860.12 4860.61 4867.13 Zero-point correction= 0.152625 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466697 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.846 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.884 7.777 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811208D-57 -57.090868 -131.456581 Total V=0 0.129271D+14 13.111500 30.190345 Vib (Bot) 0.216389D-69 -69.664765 -160.409048 Vib (Bot) 1 0.948021D+00 -0.023182 -0.053378 Vib (Bot) 2 0.451072D+00 -0.345754 -0.796128 Vib (Bot) 3 0.418981D+00 -0.377805 -0.869929 Vib (Bot) 4 0.415341D+00 -0.381595 -0.878656 Vib (Bot) 5 0.331440D+00 -0.479596 -1.104310 Vib (Bot) 6 0.303333D+00 -0.518081 -1.192925 Vib (Bot) 7 0.266461D+00 -0.574366 -1.322527 Vib (V=0) 0.344829D+01 0.537603 1.237877 Vib (V=0) 1 0.157180D+01 0.196396 0.452218 Vib (V=0) 2 0.117340D+01 0.069446 0.159904 Vib (V=0) 3 0.115234D+01 0.061580 0.141793 Vib (V=0) 4 0.115001D+01 0.060700 0.139767 Vib (V=0) 5 0.109988D+01 0.041344 0.095198 Vib (V=0) 6 0.108482D+01 0.035356 0.081411 Vib (V=0) 7 0.106657D+01 0.027989 0.064448 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128262D+06 5.108100 11.761834 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035572 0.000017414 -0.000043511 2 1 0.000034538 -0.000007016 0.000030026 3 1 0.000045759 0.000041456 0.000061319 4 6 -0.000158045 0.000034788 -0.000027738 5 1 -0.000001195 -0.000003187 -0.000003518 6 6 0.000035545 -0.000058500 0.000070395 7 1 0.000054393 -0.000020489 -0.000084964 8 1 -0.000004854 0.000015875 0.000020361 9 6 0.000053537 0.000002884 -0.000112728 10 1 -0.000017640 0.000013472 0.000024203 11 1 -0.000001507 -0.000028538 0.000007456 12 6 -0.000079988 -0.000020121 0.000090401 13 1 0.000004226 -0.000003588 -0.000010783 14 6 0.000037710 0.000006331 -0.000031529 15 1 0.000040435 0.000015533 0.000051474 16 1 -0.000007342 -0.000006316 -0.000040864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158045 RMS 0.000046208 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114588 RMS 0.000025374 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 --- -0.06234 0.00599 0.00965 0.01193 0.01324 Eigenvalues --- 0.01575 0.01932 0.02571 0.02662 0.03266 Eigenvalues --- 0.03457 0.03677 0.04933 0.05375 0.06029 Eigenvalues --- 0.06326 0.06666 0.06825 0.07272 0.08295 Eigenvalues --- 0.08639 0.09170 0.09748 0.12589 0.13754 Eigenvalues --- 0.14173 0.16954 0.17208 0.29875 0.33965 Eigenvalues --- 0.36118 0.37531 0.38732 0.38942 0.39179 Eigenvalues --- 0.39197 0.39389 0.39667 0.39825 0.45605 Eigenvalues --- 0.51532 0.54436 Eigenvectors required to have negative eigenvalues: R12 R4 D30 A5 A20 1 -0.55815 0.40207 0.15229 -0.14892 -0.14417 R9 R17 R3 R15 D2 1 0.14402 0.14380 -0.14026 -0.13913 0.13610 Angle between quadratic step and forces= 50.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033250 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03341 -0.00004 0.00000 -0.00008 -0.00008 2.03333 R2 2.03008 -0.00003 0.00000 -0.00006 -0.00006 2.03002 R3 2.62553 -0.00007 0.00000 -0.00019 -0.00019 2.62534 R4 3.81725 0.00000 0.00000 0.00081 0.00081 3.81806 R5 4.52038 -0.00002 0.00000 0.00032 0.00032 4.52070 R6 4.80979 0.00001 0.00000 0.00081 0.00081 4.81060 R7 4.51911 0.00002 0.00000 0.00159 0.00159 4.52070 R8 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R9 2.62517 0.00011 0.00000 0.00017 0.00017 2.62534 R10 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R11 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R12 3.81731 0.00000 0.00000 0.00075 0.00075 3.81806 R13 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R14 2.03011 -0.00002 0.00000 -0.00009 -0.00009 2.03002 R15 2.62552 -0.00002 0.00000 -0.00019 -0.00019 2.62534 R16 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R17 2.62526 0.00006 0.00000 0.00008 0.00008 2.62534 R18 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R19 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 1.98637 0.00004 0.00000 0.00014 0.00014 1.98651 A2 2.07711 -0.00001 0.00000 -0.00004 -0.00004 2.07707 A3 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A4 2.07523 -0.00005 0.00000 -0.00048 -0.00048 2.07474 A5 2.14042 0.00002 0.00000 0.00050 0.00050 2.14092 A6 1.77776 0.00000 0.00000 -0.00014 -0.00014 1.77762 A7 1.57960 0.00001 0.00000 -0.00006 -0.00006 1.57954 A8 2.06272 0.00001 0.00000 0.00011 0.00011 2.06283 A9 2.10296 0.00000 0.00000 0.00018 0.00018 2.10314 A10 2.06300 -0.00001 0.00000 -0.00017 -0.00017 2.06283 A11 2.07399 0.00005 0.00000 0.00075 0.00075 2.07474 A12 2.07734 -0.00001 0.00000 -0.00026 -0.00026 2.07708 A13 1.77783 -0.00001 0.00000 -0.00021 -0.00021 1.77762 A14 1.98653 -0.00001 0.00000 -0.00002 -0.00002 1.98651 A15 1.68401 -0.00004 0.00000 -0.00084 -0.00084 1.68316 A16 1.75507 0.00001 0.00000 0.00022 0.00022 1.75528 A17 1.75561 -0.00002 0.00000 -0.00033 -0.00033 1.75528 A18 1.77780 0.00001 0.00000 -0.00018 -0.00018 1.77762 A19 1.49302 0.00001 0.00000 -0.00004 -0.00004 1.49297 A20 2.14133 -0.00001 0.00000 -0.00041 -0.00041 2.14092 A21 1.57970 0.00000 0.00000 -0.00017 -0.00017 1.57954 A22 1.98650 -0.00001 0.00000 0.00002 0.00002 1.98651 A23 2.07680 0.00001 0.00000 0.00028 0.00028 2.07707 A24 2.07464 0.00001 0.00000 0.00010 0.00010 2.07474 A25 1.27427 0.00000 0.00000 0.00024 0.00024 1.27451 A26 2.06271 0.00002 0.00000 0.00012 0.00012 2.06283 A27 2.10293 0.00001 0.00000 0.00022 0.00022 2.10314 A28 2.06291 -0.00002 0.00000 -0.00008 -0.00008 2.06283 A29 1.77789 -0.00003 0.00000 -0.00026 -0.00026 1.77762 A30 1.68374 -0.00002 0.00000 -0.00058 -0.00058 1.68316 A31 1.75481 0.00003 0.00000 0.00047 0.00047 1.75528 A32 2.07426 0.00003 0.00000 0.00048 0.00048 2.07474 A33 2.07727 0.00000 0.00000 -0.00020 -0.00020 2.07708 A34 1.98659 -0.00001 0.00000 -0.00007 -0.00007 1.98651 D1 -0.31544 -0.00001 0.00000 -0.00012 -0.00012 -0.31557 D2 -3.10221 -0.00002 0.00000 -0.00048 -0.00048 -3.10268 D3 -2.87157 0.00003 0.00000 0.00053 0.00053 -2.87103 D4 0.62485 0.00002 0.00000 0.00018 0.00018 0.62503 D5 1.59209 0.00002 0.00000 0.00016 0.00016 1.59224 D6 -1.19468 0.00001 0.00000 -0.00019 -0.00019 -1.19487 D7 1.17090 0.00002 0.00000 0.00018 0.00018 1.17108 D8 -1.61586 0.00001 0.00000 -0.00018 -0.00018 -1.61604 D9 -1.03363 0.00001 0.00000 0.00002 0.00002 -1.03362 D10 3.10463 0.00000 0.00000 -0.00010 -0.00010 3.10453 D11 3.10455 0.00001 0.00000 -0.00001 -0.00001 3.10453 D12 0.95963 0.00000 0.00000 -0.00013 -0.00013 0.95950 D13 -0.62621 0.00006 0.00000 0.00118 0.00118 -0.62503 D14 3.10236 0.00002 0.00000 0.00033 0.00033 3.10268 D15 1.19457 0.00002 0.00000 0.00031 0.00031 1.19487 D16 2.87026 0.00005 0.00000 0.00077 0.00077 2.87103 D17 0.31564 0.00001 0.00000 -0.00008 -0.00008 0.31556 D18 -1.59214 0.00001 0.00000 -0.00010 -0.00010 -1.59224 D19 -0.95949 0.00000 0.00000 -0.00001 -0.00001 -0.95950 D20 1.15815 0.00001 0.00000 0.00025 0.00025 1.15839 D21 -3.10465 0.00000 0.00000 0.00012 0.00012 -3.10453 D22 1.15794 0.00003 0.00000 0.00046 0.00046 1.15839 D23 -3.00761 0.00004 0.00000 0.00072 0.00072 -3.00690 D24 -0.98723 0.00003 0.00000 0.00059 0.00059 -0.98664 D25 -3.10480 0.00001 0.00000 0.00026 0.00026 -3.10453 D26 -0.98716 0.00002 0.00000 0.00052 0.00052 -0.98664 D27 1.03322 0.00001 0.00000 0.00039 0.00039 1.03362 D28 -0.29957 -0.00001 0.00000 -0.00003 -0.00003 -0.29960 D29 1.45461 -0.00001 0.00000 -0.00031 -0.00031 1.45430 D30 -2.24493 0.00000 0.00000 0.00047 0.00047 -2.24446 D31 1.59177 0.00001 0.00000 0.00047 0.00047 1.59224 D32 -1.19458 -0.00001 0.00000 -0.00029 -0.00029 -1.19487 D33 1.17036 0.00003 0.00000 0.00072 0.00072 1.17108 D34 -1.61599 0.00001 0.00000 -0.00004 -0.00004 -1.61604 D35 -0.31644 0.00002 0.00000 0.00088 0.00088 -0.31557 D36 -3.10279 0.00001 0.00000 0.00011 0.00011 -3.10268 D37 -2.87118 0.00001 0.00000 0.00015 0.00015 -2.87103 D38 0.62565 0.00000 0.00000 -0.00062 -0.00062 0.62503 D39 1.19448 0.00002 0.00000 0.00040 0.00040 1.19487 D40 -0.62611 0.00005 0.00000 0.00108 0.00108 -0.62503 D41 3.10197 0.00003 0.00000 0.00072 0.00072 3.10268 D42 -1.59184 0.00000 0.00000 -0.00041 -0.00041 -1.59224 D43 2.87076 0.00003 0.00000 0.00027 0.00027 2.87103 D44 0.31566 0.00002 0.00000 -0.00009 -0.00009 0.31556 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001314 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-3.297979D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3894 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.02 -DE/DX = 0.0 ! ! R5 R(1,11) 2.3921 -DE/DX = 0.0 ! ! R6 R(2,11) 2.5452 -DE/DX = 0.0 ! ! R7 R(3,9) 2.3914 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R9 R(4,6) 1.3892 -DE/DX = 0.0001 ! ! R10 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R11 R(6,8) 1.076 -DE/DX = 0.0 ! ! R12 R(6,14) 2.02 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3894 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3892 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8108 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0098 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.552 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9017 -DE/DX = -0.0001 ! ! A5 A(3,1,11) 122.6368 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8584 -DE/DX = 0.0 ! ! A7 A(4,1,11) 90.5042 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.1849 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.4909 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.2011 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.8312 -DE/DX = 0.0 ! ! A12 A(4,6,8) 119.0225 -DE/DX = 0.0 ! ! A13 A(4,6,14) 101.8621 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8199 -DE/DX = 0.0 ! ! A15 A(7,6,14) 96.4864 -DE/DX = 0.0 ! ! A16 A(8,6,14) 100.5579 -DE/DX = 0.0 ! ! A17 A(1,9,10) 100.5892 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8606 -DE/DX = 0.0 ! ! A19 A(3,9,10) 85.5437 -DE/DX = 0.0 ! ! A20 A(3,9,11) 122.689 -DE/DX = 0.0 ! ! A21 A(3,9,12) 90.5103 -DE/DX = 0.0 ! ! A22 A(10,9,11) 113.8178 -DE/DX = 0.0 ! ! A23 A(10,9,12) 118.9917 -DE/DX = 0.0 ! ! A24 A(11,9,12) 118.8683 -DE/DX = 0.0 ! ! A25 A(2,11,9) 73.0101 -DE/DX = 0.0 ! ! A26 A(9,12,13) 118.1845 -DE/DX = 0.0 ! ! A27 A(9,12,14) 120.4888 -DE/DX = 0.0 ! ! A28 A(13,12,14) 118.1962 -DE/DX = 0.0 ! ! A29 A(6,14,12) 101.8653 -DE/DX = 0.0 ! ! A30 A(6,14,15) 96.471 -DE/DX = 0.0 ! ! A31 A(6,14,16) 100.5434 -DE/DX = 0.0 ! ! A32 A(12,14,15) 118.8464 -DE/DX = 0.0 ! ! A33 A(12,14,16) 119.0189 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.823 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -18.0735 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -177.7435 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -164.5286 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 35.8014 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 91.2198 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -68.4502 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 67.0879 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -92.5821 -DE/DX = 0.0 ! ! D9 D(2,1,9,10) -59.2227 -DE/DX = 0.0 ! ! D10 D(2,1,9,12) 177.8825 -DE/DX = 0.0 ! ! D11 D(4,1,9,10) 177.8775 -DE/DX = 0.0 ! ! D12 D(4,1,9,12) 54.9827 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -35.8793 -DE/DX = 0.0001 ! ! D14 D(1,4,6,8) 177.7519 -DE/DX = 0.0 ! ! D15 D(1,4,6,14) 68.4436 -DE/DX = 0.0 ! ! D16 D(5,4,6,7) 164.4539 -DE/DX = 0.0 ! ! D17 D(5,4,6,8) 18.0851 -DE/DX = 0.0 ! ! D18 D(5,4,6,14) -91.2232 -DE/DX = 0.0 ! ! D19 D(4,6,14,12) -54.9745 -DE/DX = 0.0 ! ! D20 D(4,6,14,15) 66.357 -DE/DX = 0.0 ! ! D21 D(4,6,14,16) -177.8836 -DE/DX = 0.0 ! ! D22 D(7,6,14,12) 66.3449 -DE/DX = 0.0 ! ! D23 D(7,6,14,15) -172.3236 -DE/DX = 0.0 ! ! D24 D(7,6,14,16) -56.5642 -DE/DX = 0.0 ! ! D25 D(8,6,14,12) -177.8917 -DE/DX = 0.0 ! ! D26 D(8,6,14,15) -56.5602 -DE/DX = 0.0 ! ! D27 D(8,6,14,16) 59.1993 -DE/DX = 0.0 ! ! D28 D(3,9,11,2) -17.164 -DE/DX = 0.0 ! ! D29 D(10,9,11,2) 83.3429 -DE/DX = 0.0 ! ! D30 D(12,9,11,2) -128.6251 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) 91.2017 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) -68.4446 -DE/DX = 0.0 ! ! D33 D(3,9,12,13) 67.0566 -DE/DX = 0.0 ! ! D34 D(3,9,12,14) -92.5897 -DE/DX = 0.0 ! ! D35 D(10,9,12,13) -18.1308 -DE/DX = 0.0 ! ! D36 D(10,9,12,14) -177.777 -DE/DX = 0.0 ! ! D37 D(11,9,12,13) -164.5066 -DE/DX = 0.0 ! ! D38 D(11,9,12,14) 35.8472 -DE/DX = 0.0 ! ! D39 D(9,12,14,6) 68.4385 -DE/DX = 0.0 ! ! D40 D(9,12,14,15) -35.8735 -DE/DX = 0.0001 ! ! D41 D(9,12,14,16) 177.7296 -DE/DX = 0.0 ! ! D42 D(13,12,14,6) -91.2055 -DE/DX = 0.0 ! ! D43 D(13,12,14,15) 164.4826 -DE/DX = 0.0 ! ! D44 D(13,12,14,16) 18.0857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RHF|3-21G|C6H10|SI211|10-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||TS Chair_Berny||0,1|C,-1.2313023131,-0.2131057231,0.0937989296|H,-2.14951 15783,0.3288996807,0.2386219681|H,-1.2962748092,-1.2535386739,0.353297 5622|C,-0.0228414216,0.4490449021,0.2713455776|H,-0.0256016646,1.52476 73134,0.2547134594|C,1.1804620715,-0.2078971547,0.0470432394|H,1.25900 21354,-1.2476795587,0.3053301552|H,2.1013710322,0.3377519083,0.1562634 432|C,-1.269582753,-0.4773418194,-1.9084815329|H,-2.1902527049,-1.0232 958063,-2.0183119737|H,-1.3485518347,0.5626380491,-2.1659656019|C,-0.0 661570017,-1.1344269562,-2.1328621835|H,-0.0637067128,-2.2101412926,-2 .1159475863|C,1.1421978124,-0.4723981778,-1.9552327249|H,1.2065357084, 0.5677293208,-2.2160054171|H,2.0604431641,-1.0143092515,-2.0998238442| |Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193221|RMSD=3.375e-010|RM SF=4.621e-005|ZeroPoint=0.1526248|Thermal=0.1579835|Dipole=0.00003,0.0 000134,0.0000454|DipoleDeriv=0.0090426,-0.1239565,-0.07162,0.0473215,0 .089689,-0.072296,-0.1504906,0.0792503,0.1536667,-0.0628223,0.0536672, 0.051784,0.077422,0.0291788,-0.0047787,0.106686,0.0227215,0.0877861,0. 0251854,0.0290134,0.0164015,-0.0303149,-0.0764423,0.0713706,0.0218096, 0.0170455,0.0222186,0.0240464,-0.0060069,-0.0139895,0.000921,0.0414045 ,0.0482241,-0.0135944,-0.3132578,-0.703245,0.0315178,0.0018587,0.00294 58,-0.0004272,-0.1261277,-0.0407496,0.0026551,0.0765541,0.1770577,0.01 74599,0.1266622,0.0770018,-0.0504299,0.0899829,-0.0698821,0.1559026,0. 0748156,0.1456366,0.0237249,-0.0280127,-0.0167317,0.0334502,-0.0764299 ,0.0699496,-0.0221733,0.0183994,0.0233757,-0.0680934,-0.0531577,-0.045 6974,-0.0779978,0.0287429,-0.0018534,-0.1009026,0.0244005,0.093546,0.0 173727,0.1266108,0.0769855,-0.0503581,0.0901007,-0.0698221,0.1559615,0 .075079,0.1455767,-0.0681084,-0.0531649,-0.0457258,-0.078032,0.028624, -0.0019425,-0.1010099,0.0243583,0.0934367,0.0237396,-0.0279587,-0.0167 617,0.0334769,-0.0764517,0.0700102,-0.0221403,0.0182481,0.0234367,0.02 40077,-0.0060755,-0.013972,0.0008955,0.0414177,0.0481306,-0.0133307,-0 .3134381,-0.703397,0.031488,0.0017761,0.0028739,-0.0004765,-0.1261662, -0.04071,0.0026652,0.076693,0.1770838,0.008979,-0.1240156,-0.0716149,0 .0473867,0.089636,-0.0722418,-0.150752,0.0790237,0.1540924,0.0252224,0 .0291025,0.0163694,-0.0303038,-0.076422,0.0712768,0.0219546,0.0173209, 0.0219793,-0.0627625,0.0536578,0.0517512,0.0774665,0.0292633,-0.004685 8,0.1067592,0.0227859,0.0877491|Polar=70.9221934,0.2109197,55.8998568, -0.2666621,9.1873502,58.0343311|PolarDeriv=1.7323459,-2.7756293,-2.055 7495,2.4596932,-2.0399496,-3.0034306,-1.5650576,0.7760732,1.0977788,1. 2152616,-2.6421646,-1.4549086,4.5229016,-0.0248002,-4.7415602,-1.86858 2,-6.2484847,1.3797306,-7.7916409,2.3525401,-0.9649434,2.3276632,-0.40 20777,-0.6777571,2.5690821,-2.730652,1.3755081,-0.8037943,1.0735844,0. 3588533,0.8711738,-0.3199992,0.6187145,-1.8497118,1.4718357,0.8257362, -1.6248408,-1.2617188,-0.1114998,1.1568849,0.2837387,-0.1328723,-1.088 3569,-1.7908683,-4.9837236,0.86197,2.3761528,-1.4927939,0.0073652,0.39 7594,1.6741086,-0.8568115,-1.4316335,1.5907161,-0.1440952,3.4325407,0. 0878409,-2.3870388,0.0377829,0.2333725,1.2261478,0.0993315,-1.2822014, 0.0436764,4.4285727,4.2308202,-1.6295444,0.0405212,3.6066992,0.2118595 ,6.0742397,7.543468,0.0174715,1.5612867,-0.0349851,0.4502572,-0.010237 7,-0.0165458,0.3647469,0.0205719,9.2261814,-0.0033573,1.8789127,0.3561 665,0.3975187,-0.0039668,-1.092682,-0.0172956,1.1981449,0.0839016,-1.3 195834,-2.7100284,1.8461839,2.6948037,1.9237433,2.8539163,-1.6609812,- 0.8983294,1.097689,-1.1827617,-2.6135099,-1.3390037,4.7109441,-0.07130 45,-4.8229552,1.6626311,-6.3135469,1.1172318,1.726661,-1.2890467,0.183 5831,1.1368089,-0.2937417,0.111136,-1.1627964,1.8894167,-4.9639735,-0. 881385,2.3054908,-1.4308532,0.0170963,-0.4116033,1.6680087,0.8796601,- 1.4042824,1.5286637,7.9655583,2.3960775,1.0014544,2.1109568,0.3709116, 0.5336119,2.6375978,2.7850438,1.4020998,0.7203755,0.9723436,0.3017163, 0.7042099,0.2855031,0.5840696,1.7560833,1.451596,0.6637274,1.3201531,2 .7106553,-1.8441881,-2.6939696,-1.922623,-2.8535153,1.6585713,0.900139 8,-1.0976323,1.1873449,2.6107037,1.3470054,-4.7130621,0.0731409,4.8208 656,-1.6578266,6.3158543,-1.1169752,-7.9626297,-2.3965232,-1.0017243,- 2.1136301,-0.371815,-0.5348764,-2.6384438,-2.7854989,-1.4031369,-0.721 9469,-0.97288,-0.3030411,-0.707015,-0.2861025,-0.5839611,-1.7582729,-1 .4528775,-0.6670506,-1.727949,1.2898841,-0.1847867,-1.1364895,0.294023 8,-0.110884,1.1635315,-1.8912243,4.9665334,0.8805465,-2.3025713,1.4273 438,-0.0147895,0.4107645,-1.6669414,-0.8795399,1.4030867,-1.5242941,0. 1404584,-3.4322089,-0.0868838,2.3887878,-0.037229,-0.2301368,-1.225631 6,-0.0971286,1.2816402,-0.0450758,-4.4314751,-4.2318895,1.6290036,-0.0 40596,-3.6095552,-0.2114321,-6.0756446,-7.5494277,-0.0182116,-1.561374 7,0.033401,-0.449925,0.0099576,0.0167012,-0.3647111,-0.0212902,-9.2257 47,0.0030498,-1.8772116,-0.35514,-0.3972635,0.0039043,1.0947642,0.0175 045,-1.1975402,-0.0821883,-1.7288498,2.7748773,2.0583119,-2.4605778,2. 0395422,3.0006571,1.56812,-0.774484,-1.0961855,-1.2140561,2.6482904,1. 4458703,-4.5172626,0.0256768,4.7462417,1.8641002,6.2459108,-1.3699035, 1.6223308,1.2609274,0.1094508,-1.1578942,-0.2832361,0.1333658,1.087106 3,1.788458,4.9805431,-0.8628297,-2.3805081,1.4975367,-0.0105402,-0.398 7336,-1.6764564,0.8583072,1.4340692,-1.5986317,7.7928214,-2.3522589,0. 9645345,-2.3263306,0.4012097,0.6772576,-2.568925,2.7304407,-1.3753736, 0.8029821,-1.0737305,-0.3576823,-0.870736,0.3200013,-0.6193606,1.84932 65,-1.4707275,-0.8247042|HyperPolar=0.0333996,-0.0004748,-0.0327383,-0 .0031604,-0.0070252,-0.0153055,-0.005129,-0.0006149,0.0002499,-0.00929 75|PG=C01 [X(C6H10)]|NImag=1||0.75521301,-0.00150250,0.71547622,-0.076 93576,-0.09058932,0.09956635,-0.28339338,0.12716398,0.03273952,0.30430 734,0.13475681,-0.14746814,-0.01839031,-0.14118760,0.14819812,0.046877 27,-0.01636848,-0.04085652,-0.03675582,0.02102725,0.04715144,-0.068356 89,-0.01119825,0.00292460,0.00426786,0.02956203,-0.00884156,0.06618704 ,-0.01514932,-0.35234284,0.07264588,-0.00261289,-0.01406726,0.00410888 ,0.01867524,0.37673286,0.01519721,0.08528915,-0.04628634,-0.00067929,- 0.00644788,0.00270738,-0.00356043,-0.07547106,0.06451437,-0.29573136,- 0.08429049,0.06562491,-0.02263980,-0.01874356,-0.01806644,0.00181993,0 .00000289,-0.01690288,0.72058148,-0.12595252,-0.19971515,-0.00276168,0 .02206593,0.01348144,0.00465917,-0.03487215,-0.01682372,-0.01259494,0. 00036805,0.77364635,-0.02012668,-0.00828169,-0.06257093,0.00680196,0.0 0499629,0.00362017,0.00821214,0.00338121,0.00333710,-0.00997659,0.0415 9282,0.21333683,0.00192980,-0.03678215,0.00315928,0.00125285,0.0005460 2,0.00046219,-0.00463829,-0.00258764,-0.00197771,-0.07087258,0.0008582 7,0.00054442,0.07344347,0.00281017,-0.01538262,0.00181957,-0.00047340, 0.00134237,0.00016088,-0.00240585,0.00020814,-0.00107409,0.00066955,-0 .36186849,0.00028560,-0.00075636,0.38879474,-0.00114135,-0.00401374,0. 00470000,-0.00044536,-0.00003129,-0.00520249,0.00039340,0.00105800,0.0 0682491,0.00053479,0.01006471,-0.04328818,-0.00084825,-0.00203358,0.02 953367,-0.07378687,-0.00477496,-0.03811544,-0.00399112,-0.00375113,0.0 0263845,0.00142031,0.00151616,0.00642102,-0.29841853,0.12555478,0.0293 6263,0.00172217,-0.00266505,0.00125209,0.76067645,0.00564456,0.0347004 4,0.03362689,-0.00502932,-0.00156709,-0.00461988,-0.00069244,0.0005737 7,-0.00474391,0.08372611,-0.19891174,-0.01147298,0.03666781,-0.0152281 4,-0.00542465,-0.00180259,0.71534378,0.04383882,0.03399366,0.07678630, -0.00151874,0.00011049,-0.00067397,-0.00039098,-0.00167998,-0.01265477 ,-0.05646990,-0.00789436,-0.06113057,-0.00306287,0.00191563,0.00481098 ,0.05164442,-0.09069209,0.09476610,0.00116326,0.00051681,-0.00014240,0 .00022460,-0.00038285,0.00059264,-0.00046663,-0.00073102,0.00035618,0. 00198122,0.03449062,-0.00819199,-0.00458141,0.00234332,0.00004469,-0.0 6911519,0.01544321,-0.00233047,0.06665195,-0.00159371,0.00056818,-0.00 164794,-0.00000982,0.00020465,-0.00073880,0.00076890,0.00097212,0.0011 4777,0.00025735,-0.01675872,0.00337460,0.00261483,0.00022476,0.0009673 2,0.01892396,-0.35202611,0.07237686,-0.02270895,0.37642894,-0.00693110 ,-0.00479275,-0.01240264,0.00004576,-0.00011277,0.00063993,-0.00028532 ,0.00116965,0.00150914,0.01702548,-0.01386196,0.00302145,0.00242412,-0 .00116035,0.00674321,-0.01467987,0.08514878,-0.04586679,0.00377457,-0. 07506822,0.06439327,-0.00406079,0.00483587,0.00165197,-0.00125234,-0.0 0089804,-0.00018801,0.00019761,-0.00001963,-0.00002882,-0.02215148,-0. 02202143,-0.00582439,0.00124383,0.00047827,0.00019737,-0.28514805,-0.1 2830682,-0.02320636,0.00473640,0.00284473,0.00062661,0.30571841,0.0037 4107,-0.00153282,-0.00003017,0.00087312,0.00048186,-0.00047907,0.00037 857,0.00020586,-0.00012603,0.01878851,0.01348100,0.00424661,-0.0005498 7,0.00134187,-0.00001222,-0.13598357,-0.14853989,-0.01323098,-0.029708 80,-0.01416532,-0.00530237,0.14258863,0.14933657,-0.00249181,-0.004825 30,-0.00063857,0.00026858,-0.00044422,0.00077955,-0.00057378,-0.000739 95,0.00066444,0.01905062,0.00558869,0.00314227,-0.00071288,0.00014062, -0.00519376,-0.03737549,-0.01159145,-0.03812764,0.00876846,0.00405242, 0.00234168,0.02665372,0.01564306,0.04468790,-0.05169340,-0.02203315,-0 .05377544,0.00066838,0.00003035,0.01573729,-0.00084085,0.00108197,0.00 837861,0.04384340,0.00532185,-0.00590370,0.00064663,0.00002007,0.00030 367,-0.02658462,0.01857966,0.04400849,0.00006407,-0.00024508,-0.005944 67,0.00052451,0.00020539,-0.00394595,0.76018997,0.02402445,-0.01105515 ,0.05506785,-0.00010475,-0.00034168,-0.01184685,0.00070284,0.00124286, 0.00889603,-0.04881350,-0.00620543,-0.01199557,-0.00008515,-0.00035256 ,-0.00064068,0.01857676,-0.01755707,-0.03566498,0.00013495,0.00042224, 0.00368110,-0.00008422,-0.00047554,0.00231654,-0.00167173,0.71537051,0 .05947579,0.05618590,0.10059174,-0.00165970,0.00058785,-0.01392215,0.0 0073239,-0.00365128,-0.02725819,-0.11108856,-0.01233714,-0.01717899,-0 .00043484,0.00057647,0.00073473,0.04400343,-0.03566422,-0.07612709,0.0 0038457,0.00056348,0.00906069,0.00008953,-0.00107989,0.00615118,0.0518 4608,-0.09043164,0.09477761,0.00011312,-0.00034320,0.00112253,0.000354 36,-0.00014529,-0.00022893,-0.00007453,0.00048459,-0.00041898,-0.00016 608,0.00061729,-0.00046812,0.00002696,-0.00000815,0.00000795,0.0005253 0,-0.00008402,0.00009014,-0.00003772,-0.00003457,0.00002284,-0.0000205 1,0.00001486,-0.00000438,-0.28500458,-0.12832613,-0.02333619,0.3055947 5,-0.00000058,-0.00034225,0.00059864,0.00013165,-0.00050449,-0.0004493 5,0.00014259,0.00037597,-0.00000892,-0.00078104,0.00020010,0.00018105, 0.00014433,0.00016831,0.00000339,0.00020945,-0.00047832,-0.00108577,0. 00002163,0.00000788,0.00012498,0.00001481,-0.00003104,-0.00006392,-0.1 3600414,-0.14860937,-0.01333885,0.14260221,0.14941888,-0.01622193,-0.0 1189780,-0.01333465,0.00026876,-0.00044296,0.00135108,-0.00069675,0.00 056816,0.00188936,0.00674475,0.00189931,-0.00213456,0.00024793,-0.0001 6135,0.00000149,-0.00394366,0.00231345,0.00614597,0.00001758,-0.000037 11,-0.00085183,-0.00000461,-0.00006446,-0.00070537,-0.03751295,-0.0116 9133,-0.03817705,0.02679044,0.01574574,0.04470881,-0.00122799,-0.00037 014,-0.00171949,-0.00002643,-0.00014477,0.00076811,-0.00007205,0.00024 249,-0.00001056,0.00061876,0.00100416,-0.00257238,0.00006336,-0.000102 11,0.00022533,0.00006751,0.00013241,0.00037899,0.00002471,-0.00004810, 0.00004015,-0.00003773,0.00002165,0.00001817,-0.06914346,0.01556610,-0 .00235093,0.00474419,-0.02970560,0.00875910,0.06664574,-0.00123770,0.0 0123898,-0.00363072,-0.00046447,0.00037269,0.00059097,-0.00027093,0.00 024222,-0.00070697,0.00114001,0.00210230,-0.00157405,0.00005457,0.0001 9950,0.00051687,-0.00023689,0.00041739,0.00055276,-0.00004817,-0.00003 652,-0.00016633,-0.00003458,0.00000772,-0.00003584,0.01903558,-0.35207 926,0.07214927,0.00284958,-0.01417362,0.00404807,-0.02280009,0.3764484 3,-0.00941859,0.00887116,-0.02683456,0.00049166,-0.00000143,0.00184407 ,-0.00006002,-0.00071632,-0.00198177,0.01316001,0.00276106,-0.00039557 ,-0.00029849,-0.00056895,-0.00010389,-0.00594443,0.00368333,0.00906438 ,0.00003949,-0.00016795,-0.00116346,0.00002297,0.00012427,-0.00085159, -0.01467970,0.08491608,-0.04572991,0.00062532,-0.00530904,0.00234223,0 .00379510,-0.07483818,0.06431222,0.04811221,0.04851933,0.10859524,-0.0 0040947,0.00078287,-0.00682254,0.00021732,-0.00119437,-0.01319681,-0.1 0589620,-0.00041081,0.00175457,-0.00089500,0.00000184,0.00003741,0.043 84816,-0.04881395,-0.11109595,0.00062613,0.00115625,0.01315259,-0.0001 6433,-0.00077277,0.00675722,-0.29803120,0.08350167,-0.05649958,-0.0221 7858,0.01877586,0.01905300,0.00199866,0.00022632,0.01701458,0.72051939 ,-0.00556846,-0.00602148,-0.01166296,-0.00054711,0.00020069,0.00189180 ,-0.00090477,0.00209356,0.00274390,-0.00041622,0.00061183,-0.00976368, -0.00000905,0.00049218,-0.00031200,0.00531770,-0.00620924,-0.01234278, 0.00100437,0.00210178,0.00275785,0.00061732,0.00020059,0.00189819,0.12 534797,-0.19881992,-0.00788138,-0.02202774,0.01346574,0.00558763,0.034 46030,-0.01671272,-0.01386471,0.00091016,0.77363722,0.00341574,-0.0138 5888,-0.02162350,0.00040280,0.00015366,-0.00188686,0.00255725,-0.00152 252,0.00000885,0.00174766,-0.00976358,-0.01665582,0.00002444,0.0002681 1,0.00039206,-0.00588947,-0.01200967,-0.01719241,-0.00257055,-0.001568 66,-0.00038553,-0.00046895,0.00018137,-0.00213131,0.02928555,-0.011428 69,-0.06115462,-0.00583433,0.00424499,0.00315045,-0.00818877,0.0033588 7,0.00300558,-0.00985804,0.04148233,0.21332499,0.00065156,0.00006416,0 .00043554,0.00001763,-0.00014477,-0.00024812,0.00006550,-0.00003487,0. 00029457,-0.00089509,-0.00000899,0.00002449,-0.00007522,-0.00000065,-0 .00000950,0.00064570,-0.00008525,-0.00043495,0.00006352,0.00005446,-0. 00029844,0.00002684,0.00014427,0.00024762,0.00171455,0.03666920,-0.003 06259,0.00124456,-0.00054649,-0.00071246,-0.00458187,0.00261040,0.0024 2443,-0.07087133,0.00076982,0.00052951,0.07344341,0.00000595,-0.000353 07,0.00057813,0.00000134,0.00016782,-0.00016231,0.00007986,0.00020017, -0.00057111,0.00000298,0.00049221,0.00026793,-0.00000039,0.00004504,-0 .00001490,0.00001892,-0.00035232,0.00057820,-0.00010167,0.00019954,-0. 00056868,-0.00000816,0.00016807,-0.00016151,-0.00266652,-0.01524001,0. 00191922,0.00047835,0.00134270,0.00013880,0.00234383,0.00022737,-0.001 15652,0.00058011,-0.36187416,0.00035770,-0.00066416,0.38880282,-0.0002 9818,-0.00064550,0.00072837,-0.00000857,0.00000870,0.00001164,-0.00023 402,0.00051795,-0.00010556,0.00001573,-0.00031187,0.00039423,-0.000009 50,-0.00001470,-0.00056664,0.00031201,-0.00064755,0.00071252,0.0002258 1,0.00051631,-0.00010207,0.00000792,0.00000282,0.00000313,0.00127636,- 0.00543935,0.00477554,0.00019933,-0.00000808,-0.00519154,0.00004374,0. 00095990,0.00674481,0.00049341,0.01015533,-0.04328364,-0.00084708,-0.0 0211588,0.02953314,-0.02990509,-0.01999093,-0.04564412,0.00068109,-0.0 0024588,0.00414570,0.00029467,0.00025139,0.00626723,0.04811264,-0.0055 6326,0.00340779,0.00065012,0.00000769,-0.00030960,-0.05168100,0.024023 59,0.05947260,-0.00123515,-0.00124534,-0.00940484,0.00010735,-0.000015 35,-0.01623186,-0.07378063,0.00563517,0.04380794,-0.00406720,0.0037437 4,-0.00248514,0.00116979,-0.00158373,-0.00693285,-0.29603236,-0.126113 06,-0.02017946,0.00193563,0.00280951,-0.00112331,0.75558117,-0.0199991 0,-0.01771638,-0.03510307,0.00017768,-0.00047770,0.00232780,0.00000959 ,0.00041470,0.00371269,0.04853086,-0.00602682,-0.01387705,0.00006430,- 0.00035200,-0.00065296,-0.02203776,-0.01106763,0.05617493,-0.00037186, 0.00124354,0.00887059,-0.00034508,-0.00034819,-0.01190665,-0.00478097, 0.03469845,0.03399810,0.00483908,-0.00152845,-0.00482169,0.00051319,0. 00056805,-0.00479477,-0.08446587,-0.19977152,-0.00830272,-0.03678101,- 0.01537319,-0.00400961,-0.00154602,0.71541733,-0.04565778,-0.03510468, -0.07265036,0.00012449,-0.00107560,0.00598948,-0.00004258,0.00053530,0 .00883798,0.10862307,-0.01167211,-0.02163656,0.00043548,0.00057949,0.0 0070468,-0.05379148,0.05505423,0.10062562,-0.00172610,-0.00365446,-0.0 2679692,0.00111758,0.00058379,-0.01336399,-0.03813110,0.03362659,0.076 78947,0.00164844,-0.00002753,-0.00063747,-0.00013666,-0.00163016,-0.01 240171,0.06560354,-0.00275691,-0.06254216,0.00317264,0.00182664,0.0047 2769,-0.07684215,-0.09093824,0.09967528,0.00029130,0.00000706,-0.00004 745,-0.00004055,-0.00001701,-0.00004870,0.00001957,0.00004199,-0.00008 435,0.00022442,-0.00090484,0.00255353,0.00006580,0.00007928,-0.0002342 6,-0.00084923,0.00070525,0.00073789,-0.00007246,-0.00027152,-0.0000605 6,-0.00007565,0.00014240,-0.00069596,0.00141378,-0.00069662,-0.0003838 8,0.00019895,0.00037864,-0.00057333,-0.00046681,0.00076924,-0.00028557 ,0.00179616,-0.03491159,0.00822703,-0.00463908,-0.00240667,0.00039137, -0.06831906,-0.01101447,0.00290140,0.06619050,0.00026323,0.00042163,0. 00054994,0.00003294,0.00000790,-0.00003827,0.00004185,-0.00003609,-0.0 0016965,-0.00121806,0.00209339,-0.00151400,-0.00003488,0.00019946,0.00 051725,0.00109221,0.00124975,-0.00368715,0.00024275,0.00024131,-0.0007 1901,0.00048391,0.00037440,0.00057180,0.00152819,0.00057136,-0.0017035 9,-0.00001859,0.00020621,-0.00074047,-0.00073029,0.00097313,0.00117359 ,-0.00003847,-0.01688762,0.00340935,-0.00259409,0.00020485,0.00106630, -0.01498051,-0.35221459,0.07298586,0.01854192,0.37664850,0.00626849,0. 00370857,0.00883141,-0.00005448,0.00012547,-0.00084877,-0.00008495,-0. 00016727,-0.00115887,-0.01318769,0.00273995,0.00002325,0.00029422,-0.0 0057068,-0.00010440,0.00836434,0.00888986,-0.02719837,-0.00001035,-0.0 0070913,-0.00198427,-0.00041900,-0.00000790,0.00188975,0.00641395,-0.0 0474147,-0.01265484,-0.00002867,-0.00012755,0.00066441,0.00035662,0.00 114382,0.00150870,-0.01691323,-0.01259112,0.00335622,-0.00197812,-0.00 107563,0.00682277,0.01519666,0.08565185,-0.04650110,-0.00353808,-0.075 82093,0.06464783,0.00068152,0.00017856,0.00012651,-0.00002103,-0.00001 718,-0.00002154,-0.00004055,0.00003302,-0.00005497,-0.00041073,-0.0005 4695,0.00040232,0.00001750,0.00000136,-0.00000838,0.00066902,-0.000108 22,-0.00166111,-0.00002730,-0.00046339,0.00049269,0.00035595,0.0001318 7,0.00026773,-0.00398657,-0.00502903,-0.00152343,-0.00125301,0.0008729 4,0.00026927,0.00022361,-0.00000916,0.00004609,-0.02263956,0.02207037, 0.00679959,0.00125370,-0.00047327,-0.00044501,-0.28351198,0.12720746,0 .03270123,0.00426235,-0.00261211,-0.00067971,0.30442707,-0.00024235,-0 .00047556,-0.00107073,-0.00001730,-0.00003120,-0.00006374,-0.00001709, 0.00000766,0.00012500,0.00077656,0.00020146,0.00015289,-0.00014462,0.0 0016744,0.00000849,0.00004201,-0.00034758,0.00057558,-0.00014434,0.000 37173,-0.00000050,-0.00014559,-0.00050514,-0.00044248,-0.00374944,-0.0 0156942,0.00010769,-0.00089827,0.00048175,-0.00044400,-0.00038304,0.00 020433,-0.00011163,-0.01875817,0.01349309,0.00499836,0.00054798,0.0013 4216,-0.00003478,0.13481299,-0.14746561,-0.01833219,0.02955693,-0.0140 5359,-0.00644783,-0.14123628,0.14817847,0.00414985,0.00232970,0.005993 91,-0.00002156,-0.00006326,-0.00070395,-0.00004940,-0.00003667,-0.0008 4805,-0.00683494,0.00189194,-0.00188411,-0.00024754,-0.00016268,0.0000 1362,0.01574145,-0.01185015,-0.01394025,0.00076787,0.00059353,0.001844 13,-0.00022752,-0.00044883,0.00135233,0.00264352,-0.00462363,-0.000678 12,-0.00018736,-0.00047978,0.00077867,0.00059348,-0.00073827,0.0006404 7,-0.01807542,0.00465854,0.00361768,0.00046246,0.00015992,-0.00520439, 0.04685544,-0.01632921,-0.04081992,-0.00885908,0.00411898,0.00270626,- 0.03671126,0.02097988,0.04713172||0.00003557,-0.00001741,0.00004351,-0 .00003454,0.00000702,-0.00003003,-0.00004576,-0.00004146,-0.00006132,0 .00015805,-0.00003479,0.00002774,0.00000119,0.00000319,0.00000352,-0.0 0003555,0.00005850,-0.00007040,-0.00005439,0.00002049,0.00008496,0.000 00485,-0.00001588,-0.00002036,-0.00005354,-0.00000288,0.00011273,0.000 01764,-0.00001347,-0.00002420,0.00000151,0.00002854,-0.00000746,0.0000 7999,0.00002012,-0.00009040,-0.00000423,0.00000359,0.00001078,-0.00003 771,-0.00000633,0.00003153,-0.00004044,-0.00001553,-0.00005147,0.00000 734,0.00000632,0.00004086|||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 17:18:58 2014.