Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2452. 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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jd1711\3rd Year Computational\Cope Rearrangement\TS_Opt_se ctbv2.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6138 0.01422 0.21214 H 0.64108 1.08537 0.28514 H 1.55235 -0.50286 0.17461 C -0.59275 -0.67163 0.16826 H -0.55862 -1.74423 0.09501 C -1.84046 -0.06391 0.21271 H -2.74425 -0.63964 0.17562 H -1.93578 1.00334 0.28574 C 0.6325 0.05209 2.37997 H 0.75369 -1.01219 2.45785 H 1.52202 0.64977 2.34537 C -0.62953 0.62868 2.32636 H -0.68968 1.69982 2.24857 C -1.81904 -0.08653 2.36657 H -2.76983 0.40709 2.32191 H -1.82033 -1.15774 2.44378 Add virtual bond connecting atoms C9 and C1 Dist= 4.10D+00. Add virtual bond connecting atoms H11 and H2 Dist= 4.31D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.07D+00. Add virtual bond connecting atoms H15 and H8 Dist= 4.31D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1682 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.2826 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.1541 calculate D2E/DX2 analytically ! ! R11 R(8,15) 2.2797 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 85.0896 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 92.0553 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 92.7352 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 83.1555 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 117.8473 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 124.3054 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.8473 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A13 A(4,6,14) 91.059 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 92.1397 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 86.7511 calculate D2E/DX2 analytically ! ! A17 A(6,8,15) 80.4042 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 93.2197 calculate D2E/DX2 analytically ! ! A19 A(1,9,11) 89.1195 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 87.7541 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A24 A(2,11,9) 79.3579 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 117.8473 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 124.3054 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A28 A(6,14,12) 88.519 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 86.8302 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 94.7233 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! A34 A(8,15,14) 80.3972 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) -67.066 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 112.934 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,11) 22.7003 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,5) -94.0863 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,6) 85.9137 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -172.1199 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) -54.666 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) 66.8252 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,10) -54.7309 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,11) 62.7229 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,12) -175.7858 calculate D2E/DX2 analytically ! ! D16 D(4,1,9,10) 66.8665 calculate D2E/DX2 analytically ! ! D17 D(4,1,9,11) -175.6796 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,12) -54.1884 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,9) -52.2912 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) -180.0 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,14) -86.8442 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,14) 93.1558 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,15) -112.9423 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,15) 67.0577 calculate D2E/DX2 analytically ! ! D28 D(14,6,8,15) -23.6669 calculate D2E/DX2 analytically ! ! D29 D(4,6,14,12) 56.9714 calculate D2E/DX2 analytically ! ! D30 D(4,6,14,15) 178.5527 calculate D2E/DX2 analytically ! ! D31 D(4,6,14,16) -64.1363 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,12) 178.4679 calculate D2E/DX2 analytically ! ! D33 D(7,6,14,15) -59.9508 calculate D2E/DX2 analytically ! ! D34 D(7,6,14,16) 57.3602 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,12) -64.1412 calculate D2E/DX2 analytically ! ! D36 D(8,6,14,15) 57.4401 calculate D2E/DX2 analytically ! ! D37 D(8,6,14,16) 174.7511 calculate D2E/DX2 analytically ! ! D38 D(6,8,15,14) 54.7448 calculate D2E/DX2 analytically ! ! D39 D(1,9,11,2) 22.8997 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,2) 116.0707 calculate D2E/DX2 analytically ! ! D41 D(12,9,11,2) -63.9293 calculate D2E/DX2 analytically ! ! D42 D(1,9,12,13) -87.594 calculate D2E/DX2 analytically ! ! D43 D(1,9,12,14) 92.406 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,13) -180.0 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D48 D(9,12,14,6) -94.6237 calculate D2E/DX2 analytically ! ! D49 D(9,12,14,15) -180.0 calculate D2E/DX2 analytically ! ! D50 D(9,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D51 D(13,12,14,6) 85.3763 calculate D2E/DX2 analytically ! ! D52 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D54 D(6,14,15,8) -23.7067 calculate D2E/DX2 analytically ! ! D55 D(12,14,15,8) 62.6146 calculate D2E/DX2 analytically ! ! D56 D(16,14,15,8) -117.3854 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 0.613795 0.014218 0.212138 2 1 0 0.641079 1.085370 0.285139 3 1 0 1.552354 -0.502857 0.174609 4 6 0 -0.592753 -0.671628 0.168258 5 1 0 -0.558624 -1.744232 0.095010 6 6 0 -1.840459 -0.063911 0.212714 7 1 0 -2.744247 -0.639636 0.175617 8 1 0 -1.935782 1.003338 0.285744 9 6 0 0.632503 0.052087 2.379970 10 1 0 0.753690 -1.012192 2.457847 11 1 0 1.522023 0.649770 2.345372 12 6 0 -0.629534 0.628675 2.326363 13 1 0 -0.689675 1.699816 2.248574 14 6 0 -1.819041 -0.086533 2.366570 15 1 0 -2.769835 0.407091 2.321914 16 1 0 -1.820327 -1.157737 2.443778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072226 1.834422 0.000000 4 C 1.388549 2.150126 2.151745 0.000000 5 H 2.116704 3.079300 2.450220 1.075644 0.000000 6 C 2.455497 2.735712 3.421302 1.388549 2.116704 7 H 3.421302 3.801062 4.298778 2.151745 2.450220 8 H 2.735712 2.578166 3.801062 2.150126 3.079300 9 C 2.168243 2.335822 2.453101 2.629959 3.141113 10 H 2.473115 3.022103 2.471935 2.677893 2.800187 11 H 2.404057 2.282624 2.457984 3.310317 3.889019 12 C 2.528512 2.447371 3.266657 2.519834 3.258014 13 H 2.947430 2.450209 3.765607 3.156082 4.064047 14 C 3.251219 3.428980 4.042812 2.584318 3.081656 15 H 4.006801 4.030241 4.911236 3.246777 3.804832 16 H 3.504090 3.968598 4.117399 2.630824 2.729942 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 3.290288 4.091466 3.447717 0.000000 10 H 3.559419 4.193201 4.001706 1.073983 0.000000 11 H 4.045227 4.956961 4.040235 1.072226 1.834422 12 C 2.532494 3.272053 2.451690 1.388549 2.150126 13 H 2.929123 3.740514 2.427049 2.116704 3.079300 14 C 2.154082 2.441763 2.351869 2.455497 2.735712 15 H 2.352511 2.388071 2.279725 3.421302 3.801062 16 H 2.484856 2.503321 3.056254 2.735712 2.578166 11 12 13 14 15 11 H 0.000000 12 C 2.151745 0.000000 13 H 2.450220 1.075644 0.000000 14 C 3.421302 1.388549 2.116704 0.000000 15 H 4.298778 2.151745 2.450220 1.072226 0.000000 16 H 3.801062 2.150126 3.079300 1.073983 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071725 1.190624 -0.245434 2 1 0 -1.187987 0.870392 -1.263950 3 1 0 -1.956494 1.483117 0.284943 4 6 0 0.178253 1.223363 0.358346 5 1 0 0.233923 1.552933 1.380742 6 6 0 1.361093 0.858641 -0.270887 7 1 0 2.302580 0.901922 0.240383 8 1 0 1.366368 0.521824 -1.290674 9 6 0 -1.371255 -0.898895 0.250018 10 1 0 -1.421694 -0.704111 1.304985 11 1 0 -2.291069 -0.880521 -0.300683 12 6 0 -0.159335 -1.164045 -0.373691 13 1 0 -0.169787 -1.351836 -1.432763 14 6 0 1.065191 -1.202719 0.279844 15 1 0 1.974356 -1.412420 -0.248467 16 1 0 1.136469 -1.023114 1.336301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4030126 4.2738595 2.5540760 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.1047800474 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= 9.28D-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=4724729. 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) = -231.564220656 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701090. 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= 5.17D-02 7.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-05 1.07D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-07 7.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 5.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-12 5.24D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 303 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17281 -11.17076 -11.17027 -11.16851 -11.15495 Alpha occ. eigenvalues -- -11.15011 -1.10512 -1.02356 -0.95866 -0.86905 Alpha occ. eigenvalues -- -0.76364 -0.75873 -0.65371 -0.63715 -0.61869 Alpha occ. eigenvalues -- -0.58141 -0.54265 -0.51563 -0.50229 -0.49937 Alpha occ. eigenvalues -- -0.48979 -0.28633 -0.28160 Alpha virt. eigenvalues -- 0.14411 0.18850 0.26486 0.27491 0.28258 Alpha virt. eigenvalues -- 0.29251 0.33076 0.34190 0.37127 0.37231 Alpha virt. eigenvalues -- 0.38285 0.39146 0.42916 0.52810 0.55789 Alpha virt. eigenvalues -- 0.57229 0.61417 0.89341 0.90516 0.90929 Alpha virt. eigenvalues -- 0.94688 0.95741 1.00248 1.04358 1.05097 Alpha virt. eigenvalues -- 1.06412 1.08830 1.12334 1.16767 1.19025 Alpha virt. eigenvalues -- 1.22504 1.29258 1.30444 1.32734 1.34766 Alpha virt. eigenvalues -- 1.35642 1.37535 1.41498 1.42695 1.43038 Alpha virt. eigenvalues -- 1.48687 1.55379 1.60805 1.64699 1.72906 Alpha virt. eigenvalues -- 1.80715 1.84775 2.15823 2.20267 2.26570 Alpha virt. eigenvalues -- 2.77297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.377951 0.402577 0.392083 0.466697 -0.038016 -0.095476 2 H 0.402577 0.466385 -0.020690 -0.050960 0.001831 0.002089 3 H 0.392083 -0.020690 0.451916 -0.045496 -0.001376 0.002389 4 C 0.466697 -0.050960 -0.045496 5.359623 0.405820 0.458883 5 H -0.038016 0.001831 -0.001376 0.405820 0.452874 -0.038741 6 C -0.095476 0.002089 0.002389 0.458883 -0.038741 5.380865 7 H 0.002381 0.000007 -0.000044 -0.045338 -0.001341 0.391319 8 H 0.002085 0.001293 0.000007 -0.050219 0.001823 0.401002 9 C 0.036750 -0.020066 -0.005181 -0.058772 0.000663 -0.015053 10 H -0.011169 0.001064 -0.000579 -0.002192 0.000454 0.000436 11 H -0.008476 -0.000878 -0.000886 0.000978 -0.000007 0.000099 12 C -0.072591 -0.007750 0.001028 -0.124932 0.000902 -0.071765 13 H 0.000316 0.000867 0.000004 0.001312 0.000003 0.000124 14 C -0.017292 0.000615 0.000088 -0.066666 0.000624 0.042725 15 H 0.000139 -0.000008 0.000000 0.000925 -0.000007 -0.010180 16 H 0.000522 0.000011 0.000000 -0.002516 0.000520 -0.011593 7 8 9 10 11 12 1 C 0.002381 0.002085 0.036750 -0.011169 -0.008476 -0.072591 2 H 0.000007 0.001293 -0.020066 0.001064 -0.000878 -0.007750 3 H -0.000044 0.000007 -0.005181 -0.000579 -0.000886 0.001028 4 C -0.045338 -0.050219 -0.058772 -0.002192 0.000978 -0.124932 5 H -0.001341 0.001823 0.000663 0.000454 -0.000007 0.000902 6 C 0.391319 0.401002 -0.015053 0.000436 0.000099 -0.071765 7 H 0.450352 -0.020507 0.000064 0.000000 0.000000 0.001132 8 H -0.020507 0.463971 0.000549 0.000011 -0.000007 -0.007051 9 C 0.000064 0.000549 5.360189 0.398302 0.393001 0.466831 10 H 0.000000 0.000011 0.398302 0.455395 -0.020255 -0.050357 11 H 0.000000 -0.000007 0.393001 -0.020255 0.455672 -0.047376 12 C 0.001132 -0.007051 0.466831 -0.050357 -0.047376 5.398881 13 H 0.000007 0.001007 -0.038930 0.001843 -0.001274 0.404390 14 C -0.005848 -0.019926 -0.093632 0.001672 0.002405 0.461669 15 H -0.001135 -0.000913 0.002400 0.000004 -0.000046 -0.047144 16 H -0.000429 0.001054 0.001639 0.001373 0.000006 -0.050046 13 14 15 16 1 C 0.000316 -0.017292 0.000139 0.000522 2 H 0.000867 0.000615 -0.000008 0.000011 3 H 0.000004 0.000088 0.000000 0.000000 4 C 0.001312 -0.066666 0.000925 -0.002516 5 H 0.000003 0.000624 -0.000007 0.000520 6 C 0.000124 0.042725 -0.010180 -0.011593 7 H 0.000007 -0.005848 -0.001135 -0.000429 8 H 0.001007 -0.019926 -0.000913 0.001054 9 C -0.038930 -0.093632 0.002400 0.001639 10 H 0.001843 0.001672 0.000004 0.001373 11 H -0.001274 0.002405 -0.000046 0.000006 12 C 0.404390 0.461669 -0.047144 -0.050046 13 H 0.453742 -0.039272 -0.001250 0.001843 14 C -0.039272 5.373269 0.392972 0.398242 15 H -0.001250 0.392972 0.455121 -0.019977 16 H 0.001843 0.398242 -0.019977 0.455307 Mulliken charges: 1 1 C -0.438482 2 H 0.223612 3 H 0.226736 4 C -0.247147 5 H 0.213972 6 C -0.437123 7 H 0.229379 8 H 0.225821 9 C -0.428755 10 H 0.223999 11 H 0.227041 12 C -0.255820 13 H 0.215267 14 C -0.431646 15 H 0.229100 16 H 0.224045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011867 4 C -0.033175 6 C 0.018076 9 C 0.022286 12 C -0.040552 14 C 0.021499 APT charges: 1 1 C -0.838397 2 H 0.332758 3 H 0.516087 4 C -0.518081 5 H 0.466546 6 C -0.829078 7 H 0.518919 8 H 0.335050 9 C -0.842434 10 H 0.366388 11 H 0.501132 12 C -0.473204 13 H 0.442569 14 C -0.837863 15 H 0.493625 16 H 0.365981 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010449 4 C -0.051535 6 C 0.024892 9 C 0.025087 12 C -0.030635 14 C 0.021743 Electronic spatial extent (au): = 558.7963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0588 Y= -0.0563 Z= 0.0504 Tot= 0.0957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0445 YY= -47.1565 ZZ= -36.2907 XY= -1.4961 XZ= 0.2247 YZ= 1.9770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4527 YY= -7.6593 ZZ= 3.2065 XY= -1.4961 XZ= 0.2247 YZ= 1.9770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3090 YYY= 0.8632 ZZZ= 0.3832 XYY= 0.0937 XXY= 0.1684 XXZ= 0.1405 XZZ= -0.0992 YZZ= -0.6304 YYZ= 1.4009 XYZ= 0.1136 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.1396 YYYY= -383.2222 ZZZZ= -91.4400 XXXY= -5.7395 XXXZ= 2.1476 YYYX= -6.6222 YYYZ= 9.0843 ZZZX= 0.4605 ZZZY= 4.0891 XXYY= -115.2101 XXZZ= -70.2001 YYZZ= -71.8399 XXYZ= 5.3900 YYXZ= -0.2976 ZZXY= -0.7067 N-N= 2.331047800474D+02 E-N=-1.004444021657D+03 KE= 2.312555956007D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.341 -1.669 62.400 -0.328 -1.659 49.392 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 -0.019360806 -0.014743619 0.030429340 2 1 0.001819051 -0.002383335 -0.020054963 3 1 -0.000317837 0.000624316 -0.009687062 4 6 0.003725176 0.001695277 -0.078790534 5 1 -0.000109191 0.000015815 0.000479191 6 6 0.019787442 -0.014519356 0.033833618 7 1 0.000268972 0.000634815 -0.010339911 8 1 -0.001666324 -0.002289622 -0.019053021 9 6 -0.023625889 0.009210357 -0.032903892 10 1 0.000202722 0.003089129 0.011970915 11 1 -0.000514478 0.000330456 0.011171404 12 6 0.001983532 0.001556077 0.092261736 13 1 0.000017039 0.000001788 -0.000602948 14 6 0.018289802 0.013229736 -0.033811617 15 1 0.000299835 0.000561197 0.013772803 16 1 -0.000799047 0.002986969 0.011324943 ------------------------------------------------------------------- Cartesian Forces: Max 0.092261736 RMS 0.021879157 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025231158 RMS 0.008097939 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 --- -0.05817 0.00654 0.00892 0.01296 0.01490 Eigenvalues --- 0.01525 0.01583 0.01629 0.02100 0.02676 Eigenvalues --- 0.03045 0.03179 0.03411 0.03864 0.04435 Eigenvalues --- 0.05240 0.05603 0.06092 0.06237 0.06601 Eigenvalues --- 0.06910 0.06963 0.09195 0.11244 0.14326 Eigenvalues --- 0.14710 0.14927 0.16603 0.31729 0.34123 Eigenvalues --- 0.34911 0.35516 0.37193 0.38956 0.39017 Eigenvalues --- 0.39789 0.39900 0.40385 0.40411 0.42441 Eigenvalues --- 0.48634 0.53296 Eigenvectors required to have negative eigenvalues: R10 R4 D49 D52 D46 1 -0.46369 0.45460 -0.18351 -0.17863 -0.17259 D26 D2 D47 R16 R7 1 -0.17007 -0.16847 -0.16771 0.14107 0.13925 RFO step: Lambda0=3.504702542D-05 Lambda=-4.58228531D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05492683 RMS(Int)= 0.00301839 Iteration 2 RMS(Cart)= 0.00222677 RMS(Int)= 0.00192984 Iteration 3 RMS(Cart)= 0.00000966 RMS(Int)= 0.00192983 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00192983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 -0.00044 0.00000 -0.00701 -0.00681 2.02273 R2 2.02621 -0.00024 0.00000 0.00122 0.00122 2.02744 R3 2.62398 -0.01677 0.00000 -0.02158 -0.02170 2.60228 R4 4.09739 0.02523 0.00000 0.02889 0.02951 4.12690 R5 4.31353 0.01029 0.00000 0.11674 0.11623 4.42977 R6 2.03267 -0.00005 0.00000 -0.00111 -0.00111 2.03157 R7 2.62398 -0.01341 0.00000 -0.02268 -0.02305 2.60093 R8 2.02621 -0.00021 0.00000 0.00124 0.00124 2.02746 R9 2.02953 -0.00022 0.00000 -0.00652 -0.00660 2.02294 R10 4.07062 0.02423 0.00000 0.05331 0.05400 4.12463 R11 4.30806 0.01078 0.00000 0.13231 0.13187 4.43992 R12 2.02953 -0.00217 0.00000 -0.00506 -0.00506 2.02447 R13 2.02621 -0.00189 0.00000 -0.00245 -0.00289 2.02332 R14 2.62398 -0.02072 0.00000 -0.02588 -0.02551 2.59847 R15 2.03267 0.00004 0.00000 -0.00068 -0.00068 2.03199 R16 2.62398 -0.01885 0.00000 -0.02923 -0.02912 2.59486 R17 2.02621 -0.00268 0.00000 -0.00343 -0.00370 2.02251 R18 2.02953 -0.00216 0.00000 -0.00491 -0.00491 2.02462 A1 2.05005 -0.00053 0.00000 -0.00804 -0.01135 2.03870 A2 2.11396 0.00417 0.00000 0.01796 0.01374 2.12771 A3 1.48509 -0.00571 0.00000 0.01620 0.01575 1.50084 A4 2.11917 -0.00364 0.00000 -0.00993 -0.01446 2.10472 A5 1.60667 0.00747 0.00000 0.06508 0.06488 1.67155 A6 1.61853 0.00794 0.00000 0.06281 0.06372 1.68225 A7 1.45134 0.00631 0.00000 -0.00921 -0.00940 1.44194 A8 2.05682 0.00354 0.00000 0.01177 0.01221 2.06903 A9 2.16954 -0.00687 0.00000 -0.02281 -0.02928 2.14025 A10 2.05682 0.00332 0.00000 0.01104 0.01144 2.06826 A11 2.11917 -0.00282 0.00000 -0.00736 -0.01192 2.10726 A12 2.11396 0.00360 0.00000 0.01634 0.01255 2.12652 A13 1.58928 0.01073 0.00000 0.07522 0.07606 1.66534 A14 2.05005 -0.00079 0.00000 -0.00897 -0.01138 2.03867 A15 1.60814 0.00676 0.00000 0.06040 0.05983 1.66797 A16 1.51409 -0.00709 0.00000 -0.00018 -0.00037 1.51372 A17 1.40332 0.00768 0.00000 0.01071 0.01004 1.41336 A18 1.62699 -0.00065 0.00000 0.01230 0.01147 1.63846 A19 1.55543 -0.00034 0.00000 0.03277 0.03251 1.58794 A20 1.53160 0.00944 0.00000 0.09013 0.09283 1.62442 A21 2.05005 0.00007 0.00000 0.00214 0.00017 2.05022 A22 2.11396 0.00281 0.00000 0.00786 0.00275 2.11672 A23 2.11917 -0.00288 0.00000 -0.01000 -0.01406 2.10512 A24 1.38506 0.00149 0.00000 -0.02573 -0.02563 1.35942 A25 2.05682 0.00174 0.00000 0.01519 0.01466 2.07149 A26 2.16954 -0.00351 0.00000 -0.03205 -0.03943 2.13011 A27 2.05682 0.00177 0.00000 0.01686 0.01628 2.07310 A28 1.54495 0.00784 0.00000 0.07533 0.07817 1.62312 A29 1.51547 0.00215 0.00000 0.04907 0.04847 1.56395 A30 1.65323 -0.00163 0.00000 0.00077 0.00012 1.65336 A31 2.11917 -0.00207 0.00000 -0.00634 -0.01020 2.10897 A32 2.11396 0.00193 0.00000 0.00509 0.00104 2.11500 A33 2.05005 0.00014 0.00000 0.00125 -0.00039 2.04966 A34 1.40320 -0.00027 0.00000 -0.03754 -0.03709 1.36610 D1 -1.17052 -0.00755 0.00000 -0.09319 -0.09200 -1.26252 D2 1.97107 0.00348 0.00000 0.07134 0.07348 2.04455 D3 0.39620 -0.00203 0.00000 -0.01049 -0.01028 0.38592 D4 -3.14159 -0.00340 0.00000 -0.07306 -0.07380 3.06779 D5 0.00000 -0.01657 0.00000 -0.18986 -0.18954 -0.18954 D6 0.00000 0.00806 0.00000 0.09802 0.09783 0.09783 D7 3.14159 -0.00511 0.00000 -0.01878 -0.01791 3.12368 D8 -1.64212 -0.00527 0.00000 -0.01625 -0.01564 -1.65776 D9 1.49948 -0.01845 0.00000 -0.13304 -0.13138 1.36809 D10 -3.00406 0.00104 0.00000 -0.00634 -0.00559 -3.00965 D11 -0.95410 0.00108 0.00000 -0.00223 -0.00275 -0.95685 D12 1.16632 -0.00218 0.00000 -0.01785 -0.01604 1.15028 D13 -0.95523 -0.00006 0.00000 -0.01955 -0.01983 -0.97506 D14 1.09472 -0.00001 0.00000 -0.01544 -0.01698 1.07774 D15 -3.06804 -0.00328 0.00000 -0.03107 -0.03028 -3.09832 D16 1.16704 -0.00256 0.00000 -0.01994 -0.01740 1.14964 D17 -3.06619 -0.00251 0.00000 -0.01583 -0.01456 -3.08074 D18 -0.94577 -0.00578 0.00000 -0.03145 -0.02785 -0.97362 D19 -0.91265 -0.00191 0.00000 0.01371 0.01269 -0.89996 D20 -3.14159 0.00373 0.00000 0.01935 0.01828 -3.12331 D21 0.00000 0.01622 0.00000 0.18086 0.18033 0.18033 D22 -1.51572 0.01809 0.00000 0.13591 0.13381 -1.38191 D23 0.00000 -0.00944 0.00000 -0.09745 -0.09741 -0.09741 D24 3.14159 0.00305 0.00000 0.06406 0.06464 -3.07696 D25 1.62588 0.00491 0.00000 0.01911 0.01812 1.64399 D26 -1.97122 -0.00539 0.00000 -0.07197 -0.07384 -2.04505 D27 1.17038 0.00663 0.00000 0.08335 0.08216 1.25254 D28 -0.41307 0.00264 0.00000 0.01486 0.01471 -0.39836 D29 0.99434 0.00435 0.00000 0.02405 0.01941 1.01375 D30 3.11633 0.00151 0.00000 0.00843 0.00681 3.12314 D31 -1.11939 0.00182 0.00000 0.01283 0.01015 -1.10924 D32 3.11485 0.00243 0.00000 0.02351 0.02249 3.13734 D33 -1.04634 -0.00042 0.00000 0.00790 0.00988 -1.03646 D34 1.00112 -0.00011 0.00000 0.01230 0.01323 1.01435 D35 -1.11948 0.00125 0.00000 0.01183 0.00928 -1.11019 D36 1.00252 -0.00160 0.00000 -0.00379 -0.00332 0.99919 D37 3.04998 -0.00129 0.00000 0.00061 0.00002 3.05000 D38 0.95548 0.00126 0.00000 -0.01808 -0.01705 0.93842 D39 0.39967 -0.00175 0.00000 -0.00959 -0.00902 0.39066 D40 2.02582 -0.00265 0.00000 0.02132 0.02087 2.04669 D41 -1.11578 -0.01275 0.00000 -0.13587 -0.13687 -1.25264 D42 -1.52880 0.00020 0.00000 -0.00307 -0.00249 -1.53129 D43 1.61279 -0.01464 0.00000 -0.14572 -0.14389 1.46889 D44 -3.14159 -0.00469 0.00000 -0.07164 -0.07257 3.06903 D45 0.00000 -0.01953 0.00000 -0.21430 -0.21397 -0.21397 D46 0.00000 0.00577 0.00000 0.09129 0.09124 0.09124 D47 3.14159 -0.00907 0.00000 -0.05137 -0.05017 3.09143 D48 -1.65150 0.01644 0.00000 0.16208 0.16025 -1.49125 D49 -3.14159 0.00894 0.00000 0.05765 0.05627 -3.08532 D50 0.00000 0.01932 0.00000 0.20857 0.20812 0.20812 D51 1.49010 0.00161 0.00000 0.01943 0.01871 1.50881 D52 0.00000 -0.00589 0.00000 -0.08500 -0.08526 -0.08526 D53 3.14159 0.00448 0.00000 0.06592 0.06659 -3.07501 D54 -0.41376 0.00175 0.00000 0.01317 0.01234 -0.40142 D55 1.09283 0.01248 0.00000 0.13255 0.13340 1.22623 D56 -2.04876 0.00248 0.00000 -0.01305 -0.01294 -2.06171 Item Value Threshold Converged? Maximum Force 0.025231 0.000450 NO RMS Force 0.008098 0.000300 NO Maximum Displacement 0.258290 0.001800 NO RMS Displacement 0.055884 0.001200 NO Predicted change in Energy=-3.316474D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599258 -0.012953 0.201555 2 1 0 0.630607 1.056428 0.235584 3 1 0 1.539442 -0.522006 0.112248 4 6 0 -0.585905 -0.702751 0.075548 5 1 0 -0.549664 -1.772724 -0.022400 6 6 0 -1.814776 -0.096111 0.202851 7 1 0 -2.719432 -0.666215 0.115344 8 1 0 -1.917299 0.968620 0.245188 9 6 0 0.600997 0.070338 2.383825 10 1 0 0.710564 -0.989358 2.496672 11 1 0 1.493743 0.661412 2.378925 12 6 0 -0.635430 0.669776 2.435690 13 1 0 -0.691558 1.742407 2.385255 14 6 0 -1.799826 -0.056262 2.385095 15 1 0 -2.751547 0.433228 2.375344 16 1 0 -1.794009 -1.122193 2.492892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070381 0.000000 3 H 1.072873 1.825554 0.000000 4 C 1.377066 2.144813 2.133334 0.000000 5 H 2.113522 3.076312 2.438605 1.075059 0.000000 6 C 2.415466 2.703574 3.382362 1.376351 2.112410 7 H 3.383473 3.768914 4.261316 2.134211 2.439514 8 H 2.701564 2.549436 3.766788 2.143564 3.075223 9 C 2.183859 2.363936 2.528165 2.708237 3.242040 10 H 2.496661 3.050271 2.567282 2.761307 2.923621 11 H 2.448634 2.344132 2.557419 3.389900 3.983327 12 C 2.642334 2.567648 3.398352 2.730669 3.466319 13 H 3.084807 2.615296 3.907875 3.365220 4.262990 14 C 3.244277 3.430085 4.066137 2.688041 3.210168 15 H 4.018997 4.050422 4.944357 3.357011 3.932390 16 H 3.494047 3.964919 4.139998 2.734776 2.880673 6 7 8 9 10 6 C 0.000000 7 H 1.072883 0.000000 8 H 1.070493 1.825640 0.000000 9 C 3.258882 4.088247 3.423812 0.000000 10 H 3.526591 4.188080 3.975992 1.071305 0.000000 11 H 4.031803 4.963591 4.035147 1.070695 1.830922 12 C 2.638752 3.392926 2.555542 1.375051 2.137321 13 H 3.066701 3.881524 2.584777 2.113413 3.072604 14 C 2.182660 2.523785 2.375581 2.404159 2.680518 15 H 2.424349 2.513446 2.349507 3.372138 3.744954 16 H 2.509495 2.591729 3.072274 2.677700 2.508095 11 12 13 14 15 11 H 0.000000 12 C 2.129945 0.000000 13 H 2.438058 1.075282 0.000000 14 C 3.370859 1.373139 2.112693 0.000000 15 H 4.251420 2.130153 2.440821 1.070266 0.000000 16 H 3.742131 2.134650 3.071305 1.071383 1.830309 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 0.926075 1.302078 -0.253098 2 1 0 0.595561 1.347078 -1.270177 3 1 0 1.070323 2.238267 0.250688 4 6 0 1.340190 0.123418 0.326194 5 1 0 1.726173 0.151756 1.329173 6 6 0 1.157740 -1.102171 -0.272959 7 1 0 1.477564 -2.003382 0.213467 8 1 0 0.832199 -1.191283 -1.288852 9 6 0 -1.185931 1.097755 0.263548 10 1 0 -1.010934 1.179211 1.317320 11 1 0 -1.422056 1.996227 -0.268788 12 6 0 -1.293527 -0.128300 -0.349623 13 1 0 -1.536482 -0.162290 -1.396546 14 6 0 -0.943398 -1.294034 0.285976 15 1 0 -0.986424 -2.232604 -0.226570 16 1 0 -0.752823 -1.315464 1.340055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362413 3.9758910 2.4719499 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 231.4784808277 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jd1711\3rd Year Computational\Cope Rearrangement\TS_Opt_sectbv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.784199 0.008460 -0.009128 0.620385 Ang= 76.71 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=4724603. 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) = -231.597809187 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001535130 -0.009016123 0.027178937 2 1 -0.000007844 -0.000135447 -0.014803690 3 1 0.000568413 0.001569111 -0.005552651 4 6 0.000525283 0.004580687 -0.038095547 5 1 0.000021397 0.000000712 0.000225798 6 6 0.002832302 -0.009992343 0.027489915 7 1 -0.000553447 0.001408272 -0.005769762 8 1 -0.000162375 -0.000076396 -0.014316344 9 6 -0.003307490 0.005957509 -0.027962299 10 1 0.000723012 0.001060808 0.007817997 11 1 0.002312348 -0.000780239 0.009241380 12 6 0.001331854 -0.001663876 0.044803332 13 1 -0.000042494 -0.000040073 -0.000135156 14 6 0.000727574 0.006832052 -0.027924321 15 1 -0.002408245 -0.000617983 0.010511062 16 1 -0.001025160 0.000913328 0.007291349 ------------------------------------------------------------------- Cartesian Forces: Max 0.044803332 RMS 0.012620156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010211524 RMS 0.003218715 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 --- -0.05806 0.00892 0.01064 0.01367 0.01492 Eigenvalues --- 0.01544 0.01585 0.01664 0.02092 0.02667 Eigenvalues --- 0.03040 0.03174 0.03404 0.03852 0.04407 Eigenvalues --- 0.05224 0.05591 0.06063 0.06193 0.06555 Eigenvalues --- 0.06865 0.06905 0.09185 0.10276 0.14166 Eigenvalues --- 0.14577 0.14771 0.16435 0.31682 0.34092 Eigenvalues --- 0.34877 0.35499 0.37181 0.38954 0.39016 Eigenvalues --- 0.39788 0.39899 0.40385 0.40410 0.42390 Eigenvalues --- 0.48625 0.53350 Eigenvectors required to have negative eigenvalues: R10 R4 D49 D52 D46 1 -0.46905 0.45644 -0.18238 -0.17646 -0.16871 D26 D47 D2 R16 R7 1 -0.16862 -0.16677 -0.16617 0.14267 0.14154 RFO step: Lambda0=1.216895568D-06 Lambda=-2.03123551D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.03259988 RMS(Int)= 0.00208248 Iteration 2 RMS(Cart)= 0.00155451 RMS(Int)= 0.00153626 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00153626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00153626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02273 0.00008 0.00000 -0.00123 -0.00135 2.02137 R2 2.02744 0.00022 0.00000 0.00105 0.00105 2.02849 R3 2.60228 0.00043 0.00000 0.00619 0.00614 2.60841 R4 4.12690 0.00548 0.00000 -0.07895 -0.07878 4.04812 R5 4.42977 0.00621 0.00000 0.12923 0.12922 4.55898 R6 2.03157 -0.00002 0.00000 -0.00024 -0.00024 2.03133 R7 2.60093 0.00084 0.00000 0.00494 0.00483 2.60575 R8 2.02746 0.00019 0.00000 0.00096 0.00096 2.02841 R9 2.02294 0.00011 0.00000 -0.00167 -0.00207 2.02087 R10 4.12463 0.00551 0.00000 -0.06850 -0.06844 4.05619 R11 4.43992 0.00662 0.00000 0.13829 0.13828 4.57820 R12 2.02447 -0.00015 0.00000 -0.00014 -0.00014 2.02433 R13 2.02332 0.00009 0.00000 0.00112 0.00107 2.02439 R14 2.59847 -0.00025 0.00000 0.00932 0.00943 2.60790 R15 2.03199 -0.00003 0.00000 -0.00047 -0.00047 2.03152 R16 2.59486 0.00055 0.00000 0.00959 0.00964 2.60450 R17 2.02251 0.00000 0.00000 0.00163 0.00181 2.02432 R18 2.02462 -0.00018 0.00000 -0.00025 -0.00025 2.02437 A1 2.03870 -0.00082 0.00000 -0.01068 -0.01456 2.02414 A2 2.12771 0.00021 0.00000 -0.01100 -0.01550 2.11220 A3 1.50084 -0.00048 0.00000 0.04864 0.04907 1.54991 A4 2.10472 -0.00045 0.00000 -0.00187 -0.00513 2.09959 A5 1.67155 0.00320 0.00000 0.04553 0.04536 1.71690 A6 1.68225 0.00358 0.00000 0.04611 0.04674 1.72900 A7 1.44194 0.00072 0.00000 -0.04582 -0.04632 1.39561 A8 2.06903 0.00032 0.00000 0.00279 0.00307 2.07210 A9 2.14025 -0.00121 0.00000 -0.01482 -0.01891 2.12135 A10 2.06826 0.00031 0.00000 0.00319 0.00347 2.07173 A11 2.10726 -0.00018 0.00000 -0.00106 -0.00444 2.10281 A12 2.12652 -0.00001 0.00000 -0.01145 -0.01571 2.11081 A13 1.66534 0.00447 0.00000 0.05254 0.05324 1.71858 A14 2.03867 -0.00084 0.00000 -0.00926 -0.01277 2.02590 A15 1.66797 0.00302 0.00000 0.04528 0.04488 1.71285 A16 1.51372 -0.00108 0.00000 0.03932 0.03975 1.55347 A17 1.41336 0.00145 0.00000 -0.03221 -0.03313 1.38023 A18 1.63846 0.00011 0.00000 0.01303 0.01330 1.65176 A19 1.58794 0.00113 0.00000 0.05463 0.05446 1.64240 A20 1.62442 0.00455 0.00000 0.07087 0.07181 1.69623 A21 2.05022 -0.00044 0.00000 -0.00620 -0.00874 2.04148 A22 2.11672 -0.00027 0.00000 -0.00995 -0.01396 2.10276 A23 2.10512 -0.00024 0.00000 -0.00611 -0.01088 2.09423 A24 1.35942 -0.00080 0.00000 -0.04913 -0.04895 1.31048 A25 2.07149 -0.00012 0.00000 0.00387 0.00385 2.07533 A26 2.13011 -0.00055 0.00000 -0.01905 -0.02331 2.10680 A27 2.07310 -0.00018 0.00000 0.00327 0.00325 2.07635 A28 1.62312 0.00397 0.00000 0.06518 0.06619 1.68931 A29 1.56395 0.00211 0.00000 0.06719 0.06707 1.63102 A30 1.65336 -0.00036 0.00000 0.00484 0.00494 1.65830 A31 2.10897 0.00004 0.00000 -0.00519 -0.01035 2.09862 A32 2.11500 -0.00051 0.00000 -0.00948 -0.01297 2.10203 A33 2.04966 -0.00039 0.00000 -0.00573 -0.00815 2.04151 A34 1.36610 -0.00152 0.00000 -0.05790 -0.05755 1.30855 D1 -1.26252 -0.00396 0.00000 -0.08137 -0.08023 -1.34275 D2 2.04455 0.00333 0.00000 0.07899 0.07885 2.12340 D3 0.38592 -0.00059 0.00000 -0.00561 -0.00548 0.38044 D4 3.06779 -0.00315 0.00000 -0.08298 -0.08268 2.98512 D5 -0.18954 -0.00901 0.00000 -0.17313 -0.17239 -0.36194 D6 0.09783 0.00444 0.00000 0.08420 0.08415 0.18197 D7 3.12368 -0.00142 0.00000 -0.00595 -0.00557 3.11811 D8 -1.65776 -0.00147 0.00000 0.00205 0.00181 -1.65595 D9 1.36809 -0.00733 0.00000 -0.08810 -0.08791 1.28018 D10 -3.00965 0.00030 0.00000 -0.01305 -0.01255 -3.02220 D11 -0.95685 -0.00003 0.00000 -0.01390 -0.01434 -0.97119 D12 1.15028 0.00005 0.00000 -0.01238 -0.01065 1.13963 D13 -0.97506 -0.00065 0.00000 -0.02126 -0.02107 -0.99613 D14 1.07774 -0.00099 0.00000 -0.02211 -0.02285 1.05489 D15 -3.09832 -0.00091 0.00000 -0.02059 -0.01916 -3.11748 D16 1.14964 0.00017 0.00000 -0.00567 -0.00472 1.14492 D17 -3.08074 -0.00016 0.00000 -0.00651 -0.00650 -3.08724 D18 -0.97362 -0.00008 0.00000 -0.00500 -0.00281 -0.97642 D19 -0.89996 0.00003 0.00000 0.02464 0.02385 -0.87611 D20 -3.12331 0.00095 0.00000 0.00429 0.00396 -3.11935 D21 0.18033 0.00874 0.00000 0.16807 0.16732 0.34765 D22 -1.38191 0.00725 0.00000 0.09009 0.08989 -1.29202 D23 -0.09741 -0.00490 0.00000 -0.08585 -0.08576 -0.18317 D24 -3.07696 0.00289 0.00000 0.07793 0.07759 -2.99936 D25 1.64399 0.00140 0.00000 -0.00005 0.00017 1.64416 D26 -2.04505 -0.00380 0.00000 -0.07760 -0.07724 -2.12230 D27 1.25254 0.00365 0.00000 0.07934 0.07851 1.33104 D28 -0.39836 0.00079 0.00000 0.00868 0.00888 -0.38948 D29 1.01375 -0.00066 0.00000 -0.00268 -0.00536 1.00839 D30 3.12314 -0.00040 0.00000 -0.00254 -0.00258 3.12055 D31 -1.10924 -0.00062 0.00000 -0.00209 -0.00305 -1.11229 D32 3.13734 0.00045 0.00000 0.01310 0.01153 -3.13431 D33 -1.03646 0.00071 0.00000 0.01325 0.01431 -1.02214 D34 1.01435 0.00049 0.00000 0.01369 0.01385 1.02820 D35 -1.11019 -0.00053 0.00000 0.00628 0.00408 -1.10611 D36 0.99919 -0.00027 0.00000 0.00642 0.00686 1.00605 D37 3.05000 -0.00048 0.00000 0.00687 0.00639 3.05639 D38 0.93842 -0.00040 0.00000 -0.03246 -0.03145 0.90697 D39 0.39066 -0.00050 0.00000 -0.00249 -0.00225 0.38841 D40 2.04669 0.00020 0.00000 0.04042 0.04034 2.08703 D41 -1.25264 -0.00645 0.00000 -0.11705 -0.11705 -1.36969 D42 -1.53129 -0.00026 0.00000 -0.01905 -0.01902 -1.55031 D43 1.46889 -0.00731 0.00000 -0.11746 -0.11700 1.35190 D44 3.06903 -0.00317 0.00000 -0.07691 -0.07657 2.99246 D45 -0.21397 -0.01021 0.00000 -0.17532 -0.17455 -0.38852 D46 0.09124 0.00374 0.00000 0.08627 0.08591 0.17715 D47 3.09143 -0.00330 0.00000 -0.01214 -0.01207 3.07936 D48 -1.49125 0.00803 0.00000 0.12606 0.12561 -1.36564 D49 -3.08532 0.00319 0.00000 0.00902 0.00886 -3.07647 D50 0.20812 0.00999 0.00000 0.17073 0.16994 0.37806 D51 1.50881 0.00099 0.00000 0.02760 0.02763 1.53644 D52 -0.08526 -0.00385 0.00000 -0.08944 -0.08913 -0.17440 D53 -3.07501 0.00295 0.00000 0.07227 0.07195 -3.00306 D54 -0.40142 0.00058 0.00000 0.00576 0.00512 -0.39631 D55 1.22623 0.00646 0.00000 0.12170 0.12139 1.34762 D56 -2.06171 -0.00010 0.00000 -0.03445 -0.03467 -2.09637 Item Value Threshold Converged? Maximum Force 0.010212 0.000450 NO RMS Force 0.003219 0.000300 NO Maximum Displacement 0.192945 0.001800 NO RMS Displacement 0.032926 0.001200 NO Predicted change in Energy=-1.370360D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598095 -0.029526 0.218817 2 1 0 0.621613 1.039368 0.185749 3 1 0 1.541676 -0.524750 0.089747 4 6 0 -0.582218 -0.721098 0.034818 5 1 0 -0.543533 -1.790168 -0.070400 6 6 0 -1.808209 -0.117889 0.220456 7 1 0 -2.715275 -0.677366 0.092467 8 1 0 -1.905820 0.946853 0.200135 9 6 0 0.594209 0.081507 2.358107 10 1 0 0.697839 -0.975228 2.499899 11 1 0 1.489257 0.668187 2.406024 12 6 0 -0.637085 0.689023 2.497225 13 1 0 -0.690922 1.762662 2.487357 14 6 0 -1.800008 -0.038841 2.365426 15 1 0 -2.751510 0.450706 2.415540 16 1 0 -1.792942 -1.101802 2.498250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069664 0.000000 3 H 1.073429 1.817195 0.000000 4 C 1.380314 2.138043 2.133657 0.000000 5 H 2.118212 3.070741 2.444386 1.074932 0.000000 6 C 2.407927 2.691557 3.377033 1.378905 2.116724 7 H 3.378473 3.753757 4.259686 2.134284 2.445673 8 H 2.687612 2.529166 3.750071 2.135723 3.069251 9 C 2.142173 2.374319 2.531936 2.725037 3.270363 10 H 2.471363 3.069153 2.593034 2.789221 2.968428 11 H 2.462691 2.412510 2.605953 3.441473 4.038369 12 C 2.689447 2.655181 3.466438 2.838116 3.570412 13 H 3.165403 2.746507 3.995658 3.492252 4.380233 14 C 3.218527 3.431876 4.072060 2.716656 3.252557 15 H 4.034361 4.086129 4.979184 3.427359 4.009561 16 H 3.473132 3.970182 4.153739 2.771152 2.938168 6 7 8 9 10 6 C 0.000000 7 H 1.073389 0.000000 8 H 1.069400 1.817937 0.000000 9 C 3.221944 4.081874 3.414061 0.000000 10 H 3.494448 4.187337 3.970183 1.071230 0.000000 11 H 4.033349 4.984089 4.058343 1.071261 1.826464 12 C 2.684458 3.459588 2.636814 1.380042 2.133486 13 H 3.150181 3.973315 2.715309 2.120035 3.069993 14 C 2.146441 2.532147 2.381443 2.397251 2.670982 15 H 2.455913 2.582736 2.422679 3.366518 3.733418 16 H 2.481262 2.611251 3.080756 2.668024 2.493995 11 12 13 14 15 11 H 0.000000 12 C 2.128399 0.000000 13 H 2.440834 1.075033 0.000000 14 C 3.364640 1.378240 2.119045 0.000000 15 H 4.246350 2.129380 2.443851 1.071225 0.000000 16 H 3.730174 2.131446 3.069156 1.071251 1.826465 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 1.016314 1.217331 -0.254487 2 1 0 0.733952 1.283556 -1.284083 3 1 0 1.283443 2.142310 0.220178 4 6 0 1.397430 0.013293 0.302568 5 1 0 1.811919 0.011149 1.294370 6 6 0 1.045020 -1.190372 -0.270474 7 1 0 1.333310 -2.116965 0.188305 8 1 0 0.751911 -1.245512 -1.297441 9 6 0 -1.061230 1.187834 0.266899 10 1 0 -0.886597 1.247600 1.322108 11 1 0 -1.280947 2.104619 -0.241854 12 6 0 -1.370427 -0.020306 -0.324125 13 1 0 -1.676220 -0.031506 -1.354688 14 6 0 -1.028581 -1.209137 0.283634 15 1 0 -1.218554 -2.141147 -0.209103 16 1 0 -0.843373 -1.245969 1.338110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5812459 3.9016363 2.4423754 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 230.8187612523 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\jd1711\3rd Year Computational\Cope Rearrangement\TS_Opt_sectbv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999076 0.000174 -0.008780 0.042075 Ang= 4.93 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=4724603. 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) = -231.611415423 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -0.000153542 -0.005129242 0.018691618 2 1 0.000000982 0.000662399 -0.009769079 3 1 0.000548419 0.000890072 -0.002803910 4 6 -0.000267066 0.004949337 -0.017824163 5 1 0.000036989 -0.000099798 0.000338856 6 6 0.001214668 -0.006219824 0.017837982 7 1 -0.000514982 0.000787812 -0.002883776 8 1 -0.000390131 0.000885249 -0.009567104 9 6 -0.001603505 0.005449219 -0.018624820 10 1 0.001197864 0.000449579 0.004657069 11 1 0.002651015 -0.001275463 0.006443394 12 6 0.000523193 -0.006682791 0.020076987 13 1 -0.000034690 -0.000008119 0.000004624 14 6 0.000471574 0.006383251 -0.017797537 15 1 -0.002328631 -0.001326713 0.006905611 16 1 -0.001352158 0.000285033 0.004314250 ------------------------------------------------------------------- Cartesian Forces: Max 0.020076987 RMS 0.007383448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004931424 RMS 0.001629919 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 --- -0.05779 0.00891 0.01166 0.01365 0.01488 Eigenvalues --- 0.01508 0.01613 0.01644 0.02081 0.02638 Eigenvalues --- 0.03025 0.03160 0.03385 0.03815 0.04365 Eigenvalues --- 0.05173 0.05539 0.05972 0.06090 0.06450 Eigenvalues --- 0.06742 0.06766 0.09153 0.10104 0.14164 Eigenvalues --- 0.14284 0.14477 0.16157 0.31592 0.34024 Eigenvalues --- 0.34816 0.35451 0.37092 0.38940 0.39014 Eigenvalues --- 0.39787 0.39896 0.40384 0.40408 0.42303 Eigenvalues --- 0.48605 0.53356 Eigenvectors required to have negative eigenvalues: R10 R4 D49 D52 D46 1 -0.47272 0.46353 -0.17917 -0.17080 -0.16557 D47 D2 D26 R16 R14 1 -0.16397 -0.16276 -0.16245 0.14342 -0.14257 RFO step: Lambda0=4.564752557D-06 Lambda=-9.78002668D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.02321838 RMS(Int)= 0.00145927 Iteration 2 RMS(Cart)= 0.00104881 RMS(Int)= 0.00104200 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00104200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02137 0.00055 0.00000 0.00300 0.00304 2.02441 R2 2.02849 0.00041 0.00000 0.00164 0.00164 2.03013 R3 2.60841 0.00146 0.00000 0.00604 0.00613 2.61454 R4 4.04812 -0.00085 0.00000 -0.09114 -0.09114 3.95698 R5 4.55898 0.00379 0.00000 0.13443 0.13452 4.69350 R6 2.03133 0.00007 0.00000 0.00060 0.00060 2.03192 R7 2.60575 0.00119 0.00000 0.00740 0.00749 2.61324 R8 2.02841 0.00037 0.00000 0.00150 0.00150 2.02991 R9 2.02087 0.00072 0.00000 0.00291 0.00279 2.02366 R10 4.05619 -0.00037 0.00000 -0.09564 -0.09581 3.96038 R11 4.57820 0.00406 0.00000 0.13386 0.13394 4.71214 R12 2.02433 0.00029 0.00000 0.00218 0.00218 2.02651 R13 2.02439 0.00073 0.00000 0.00335 0.00329 2.02768 R14 2.60790 0.00057 0.00000 0.00472 0.00464 2.61254 R15 2.03152 -0.00001 0.00000 0.00095 0.00095 2.03247 R16 2.60450 0.00039 0.00000 0.00685 0.00676 2.61126 R17 2.02432 0.00058 0.00000 0.00338 0.00347 2.02779 R18 2.02437 0.00024 0.00000 0.00200 0.00200 2.02637 A1 2.02414 -0.00080 0.00000 -0.01496 -0.01779 2.00635 A2 2.11220 -0.00071 0.00000 -0.01959 -0.02280 2.08940 A3 1.54991 0.00116 0.00000 0.05999 0.06050 1.61041 A4 2.09959 0.00029 0.00000 -0.00378 -0.00568 2.09391 A5 1.71690 0.00119 0.00000 0.02550 0.02570 1.74261 A6 1.72900 0.00129 0.00000 0.03109 0.03150 1.76049 A7 1.39561 -0.00107 0.00000 -0.05498 -0.05526 1.34035 A8 2.07210 -0.00031 0.00000 -0.00303 -0.00328 2.06882 A9 2.12135 0.00009 0.00000 -0.00767 -0.00981 2.11153 A10 2.07173 -0.00025 0.00000 -0.00278 -0.00300 2.06873 A11 2.10281 0.00040 0.00000 -0.00371 -0.00598 2.09683 A12 2.11081 -0.00073 0.00000 -0.01976 -0.02310 2.08771 A13 1.71858 0.00153 0.00000 0.03646 0.03689 1.75548 A14 2.02590 -0.00083 0.00000 -0.01507 -0.01811 2.00779 A15 1.71285 0.00122 0.00000 0.02892 0.02908 1.74193 A16 1.55347 0.00082 0.00000 0.05631 0.05678 1.61025 A17 1.38023 -0.00071 0.00000 -0.04743 -0.04803 1.33220 A18 1.65176 0.00045 0.00000 0.01372 0.01443 1.66619 A19 1.64240 0.00107 0.00000 0.05441 0.05446 1.69686 A20 1.69623 0.00190 0.00000 0.04415 0.04368 1.73991 A21 2.04148 -0.00086 0.00000 -0.02168 -0.02357 2.01792 A22 2.10276 -0.00084 0.00000 -0.01051 -0.01272 2.09004 A23 2.09423 0.00059 0.00000 -0.00366 -0.00673 2.08750 A24 1.31048 -0.00098 0.00000 -0.04645 -0.04657 1.26391 A25 2.07533 -0.00086 0.00000 -0.00699 -0.00678 2.06855 A26 2.10680 0.00114 0.00000 0.00233 0.00023 2.10703 A27 2.07635 -0.00090 0.00000 -0.00792 -0.00768 2.06867 A28 1.68931 0.00176 0.00000 0.04513 0.04465 1.73396 A29 1.63102 0.00141 0.00000 0.06417 0.06434 1.69536 A30 1.65830 0.00015 0.00000 0.00890 0.00953 1.66783 A31 2.09862 0.00069 0.00000 -0.00447 -0.00819 2.09043 A32 2.10203 -0.00091 0.00000 -0.01104 -0.01323 2.08880 A33 2.04151 -0.00081 0.00000 -0.02063 -0.02266 2.01884 A34 1.30855 -0.00115 0.00000 -0.05171 -0.05184 1.25671 D1 -1.34275 -0.00192 0.00000 -0.06330 -0.06236 -1.40512 D2 2.12340 0.00209 0.00000 0.06480 0.06402 2.18741 D3 0.38044 -0.00007 0.00000 -0.00634 -0.00608 0.37435 D4 2.98512 -0.00205 0.00000 -0.06755 -0.06703 2.91808 D5 -0.36194 -0.00471 0.00000 -0.14388 -0.14326 -0.50520 D6 0.18197 0.00234 0.00000 0.06827 0.06814 0.25012 D7 3.11811 -0.00032 0.00000 -0.00807 -0.00808 3.11002 D8 -1.65595 -0.00003 0.00000 0.01863 0.01830 -1.63766 D9 1.28018 -0.00268 0.00000 -0.05771 -0.05793 1.22225 D10 -3.02220 0.00040 0.00000 0.00420 0.00444 -3.01776 D11 -0.97119 -0.00028 0.00000 -0.00901 -0.00907 -0.98026 D12 1.13963 0.00084 0.00000 0.00461 0.00575 1.14539 D13 -0.99613 -0.00018 0.00000 -0.00047 -0.00032 -0.99645 D14 1.05489 -0.00085 0.00000 -0.01369 -0.01383 1.04105 D15 -3.11748 0.00026 0.00000 -0.00007 0.00100 -3.11648 D16 1.14492 0.00082 0.00000 0.01141 0.01134 1.15627 D17 -3.08724 0.00015 0.00000 -0.00181 -0.00218 -3.08942 D18 -0.97642 0.00126 0.00000 0.01182 0.01265 -0.96377 D19 -0.87611 0.00054 0.00000 0.03167 0.03109 -0.84503 D20 -3.11935 0.00025 0.00000 0.00289 0.00301 -3.11633 D21 0.34765 0.00459 0.00000 0.14511 0.14448 0.49213 D22 -1.29202 0.00283 0.00000 0.06007 0.06040 -1.23162 D23 -0.18317 -0.00242 0.00000 -0.07346 -0.07324 -0.25641 D24 -2.99936 0.00193 0.00000 0.06876 0.06823 -2.93114 D25 1.64416 0.00017 0.00000 -0.01628 -0.01585 1.62830 D26 -2.12230 -0.00202 0.00000 -0.06587 -0.06482 -2.18711 D27 1.33104 0.00193 0.00000 0.06830 0.06750 1.39854 D28 -0.38948 0.00021 0.00000 0.00919 0.00918 -0.38030 D29 1.00839 -0.00164 0.00000 -0.02155 -0.02261 0.98577 D30 3.12055 -0.00043 0.00000 -0.00845 -0.00799 3.11256 D31 -1.11229 -0.00105 0.00000 -0.01992 -0.01983 -1.13212 D32 -3.13431 -0.00049 0.00000 -0.00800 -0.00916 3.13971 D33 -1.02214 0.00071 0.00000 0.00511 0.00546 -1.01669 D34 1.02820 0.00010 0.00000 -0.00637 -0.00638 1.02182 D35 -1.10611 -0.00114 0.00000 -0.01327 -0.01469 -1.12081 D36 1.00605 0.00006 0.00000 -0.00017 -0.00007 1.00598 D37 3.05639 -0.00055 0.00000 -0.01164 -0.01191 3.04448 D38 0.90697 -0.00072 0.00000 -0.04191 -0.04109 0.86588 D39 0.38841 -0.00004 0.00000 -0.00336 -0.00343 0.38498 D40 2.08703 0.00091 0.00000 0.03757 0.03679 2.12382 D41 -1.36969 -0.00301 0.00000 -0.08700 -0.08655 -1.45624 D42 -1.55031 -0.00032 0.00000 -0.02121 -0.02118 -1.57149 D43 1.35190 -0.00341 0.00000 -0.08224 -0.08223 1.26966 D44 2.99246 -0.00184 0.00000 -0.06235 -0.06200 2.93046 D45 -0.38852 -0.00493 0.00000 -0.12338 -0.12305 -0.51157 D46 0.17715 0.00221 0.00000 0.06860 0.06835 0.24550 D47 3.07936 -0.00088 0.00000 0.00757 0.00729 3.08666 D48 -1.36564 0.00377 0.00000 0.08705 0.08713 -1.27851 D49 -3.07647 0.00090 0.00000 -0.01478 -0.01442 -3.09089 D50 0.37806 0.00483 0.00000 0.12295 0.12257 0.50063 D51 1.53644 0.00068 0.00000 0.02611 0.02620 1.56263 D52 -0.17440 -0.00219 0.00000 -0.07572 -0.07536 -0.24975 D53 -3.00306 0.00174 0.00000 0.06201 0.06163 -2.94142 D54 -0.39631 0.00007 0.00000 0.00546 0.00530 -0.39101 D55 1.34762 0.00309 0.00000 0.09614 0.09544 1.44305 D56 -2.09637 -0.00074 0.00000 -0.03540 -0.03475 -2.13112 Item Value Threshold Converged? Maximum Force 0.004931 0.000450 NO RMS Force 0.001630 0.000300 NO Maximum Displacement 0.120573 0.001800 NO RMS Displacement 0.023185 0.001200 NO Predicted change in Energy=-6.030034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598502 -0.034533 0.240266 2 1 0 0.618052 1.031426 0.135514 3 1 0 1.543127 -0.522501 0.086367 4 6 0 -0.580091 -0.724037 0.017266 5 1 0 -0.538748 -1.794147 -0.079238 6 6 0 -1.807226 -0.128283 0.244283 7 1 0 -2.713431 -0.683706 0.088843 8 1 0 -1.905120 0.934030 0.151090 9 6 0 0.595029 0.087609 2.330640 10 1 0 0.707414 -0.966172 2.494720 11 1 0 1.489653 0.671109 2.433171 12 6 0 -0.636227 0.684970 2.526774 13 1 0 -0.687864 1.758990 2.551161 14 6 0 -1.804846 -0.027753 2.337610 15 1 0 -2.752419 0.463423 2.448574 16 1 0 -1.810640 -1.088789 2.492576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071271 0.000000 3 H 1.074297 1.809107 0.000000 4 C 1.383557 2.128657 2.133881 0.000000 5 H 2.119355 3.060746 2.445141 1.075248 0.000000 6 C 2.407558 2.690488 3.377160 1.382866 2.118681 7 H 3.378352 3.747350 4.259611 2.134921 2.447566 8 H 2.685924 2.525099 3.743805 2.126687 3.059898 9 C 2.093943 2.389539 2.511550 2.718709 3.260977 10 H 2.441798 3.092610 2.587552 2.802513 2.977201 11 H 2.470003 2.483696 2.633449 3.473740 4.062524 12 C 2.696360 2.722383 3.487571 2.878555 3.598169 13 H 3.195575 2.840795 4.032088 3.549319 4.423350 14 C 3.189825 3.441151 4.064701 2.714559 3.250278 15 H 4.043917 4.127099 5.000379 3.469918 4.048061 16 H 3.462416 3.993695 4.166327 2.788270 2.954567 6 7 8 9 10 6 C 0.000000 7 H 1.074181 0.000000 8 H 1.070876 1.809506 0.000000 9 C 3.189094 4.070195 3.423099 0.000000 10 H 3.477059 4.191684 3.991078 1.072384 0.000000 11 H 4.037285 4.999732 4.098964 1.073004 1.815592 12 C 2.691167 3.483038 2.704809 1.382497 2.129006 13 H 3.183780 4.016553 2.814714 2.118480 3.062106 14 C 2.095741 2.512519 2.390806 2.402656 2.686403 15 H 2.470305 2.624072 2.493556 3.370542 3.743837 16 H 2.444873 2.599433 3.095687 2.682793 2.521039 11 12 13 14 15 11 H 0.000000 12 C 2.127985 0.000000 13 H 2.437004 1.075537 0.000000 14 C 3.369164 1.381820 2.117948 0.000000 15 H 4.247181 2.129194 2.439551 1.073062 0.000000 16 H 3.740683 2.127590 3.061684 1.072308 1.816107 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 1.013056 1.202479 -0.252164 2 1 0 0.792214 1.269094 -1.298306 3 1 0 1.319278 2.124635 0.206061 4 6 0 1.417659 -0.005411 0.287770 5 1 0 1.832456 -0.011369 1.279771 6 6 0 1.005511 -1.205042 -0.262991 7 1 0 1.308937 -2.134890 0.181060 8 1 0 0.773185 -1.255917 -1.307123 9 6 0 -1.016928 1.204329 0.261409 10 1 0 -0.854570 1.270055 1.319391 11 1 0 -1.278515 2.123849 -0.225822 12 6 0 -1.400167 0.000652 -0.300364 13 1 0 -1.747516 -0.003498 -1.318260 14 6 0 -1.020703 -1.198299 0.272305 15 1 0 -1.286993 -2.123257 -0.202040 16 1 0 -0.849039 -1.250957 1.329473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5965571 3.9217571 2.4409606 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 230.9198833027 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jd1711\3rd Year Computational\Cope Rearrangement\TS_Opt_sectbv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000117 -0.004042 0.007294 Ang= -0.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724562. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617356867 A.U. after 12 cycles NFock= 12 Conv=0.69D-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 -0.000056038 -0.000853051 0.009278287 2 1 0.000414560 0.000610252 -0.004533339 3 1 0.000272828 0.000081067 -0.001040482 4 6 -0.000158308 0.001022795 -0.005884047 5 1 0.000014325 -0.000208240 0.000343422 6 6 0.000493427 -0.001317511 0.008820715 7 1 -0.000233594 -0.000059121 -0.000983623 8 1 -0.000778041 0.000840866 -0.004689341 9 6 0.000249443 0.001770363 -0.010124895 10 1 0.000757927 0.000083638 0.002000400 11 1 0.001592508 -0.000743389 0.003284597 12 6 0.000057856 -0.002486090 0.007844860 13 1 -0.000008670 0.000009186 0.000074258 14 6 -0.000330144 0.002105873 -0.009682964 15 1 -0.001335910 -0.000821945 0.003261258 16 1 -0.000952171 -0.000034693 0.002030894 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124895 RMS 0.003407642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002258470 RMS 0.000811995 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 --- -0.05740 0.00889 0.01222 0.01333 0.01475 Eigenvalues --- 0.01530 0.01587 0.01616 0.02063 0.02596 Eigenvalues --- 0.03005 0.03139 0.03360 0.03778 0.04325 Eigenvalues --- 0.05104 0.05465 0.05849 0.05950 0.06325 Eigenvalues --- 0.06608 0.06619 0.09103 0.10105 0.13979 Eigenvalues --- 0.14048 0.14174 0.15903 0.31502 0.33944 Eigenvalues --- 0.34755 0.35351 0.36901 0.38914 0.39011 Eigenvalues --- 0.39785 0.39892 0.40382 0.40405 0.42202 Eigenvalues --- 0.48586 0.53387 Eigenvectors required to have negative eigenvalues: R10 R4 D49 D52 D46 1 0.47623 -0.46865 0.17563 0.16615 0.16240 D47 D2 D26 R16 R14 1 0.16117 0.15877 0.15664 -0.14408 0.14341 RFO step: Lambda0=1.782043151D-06 Lambda=-3.24011290D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02161856 RMS(Int)= 0.00108336 Iteration 2 RMS(Cart)= 0.00081806 RMS(Int)= 0.00068705 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00068705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02441 0.00063 0.00000 0.00484 0.00497 2.02938 R2 2.03013 0.00035 0.00000 0.00242 0.00242 2.03255 R3 2.61454 0.00155 0.00000 0.00632 0.00636 2.62090 R4 3.95698 -0.00226 0.00000 -0.10387 -0.10370 3.85327 R5 4.69350 0.00161 0.00000 0.10405 0.10393 4.79743 R6 2.03192 0.00018 0.00000 0.00116 0.00116 2.03309 R7 2.61324 0.00134 0.00000 0.00755 0.00759 2.62083 R8 2.02991 0.00037 0.00000 0.00250 0.00250 2.03241 R9 2.02366 0.00086 0.00000 0.00574 0.00589 2.02955 R10 3.96038 -0.00200 0.00000 -0.11021 -0.11020 3.85018 R11 4.71214 0.00171 0.00000 0.09627 0.09618 4.80832 R12 2.02651 0.00030 0.00000 0.00230 0.00230 2.02882 R13 2.02768 0.00070 0.00000 0.00400 0.00393 2.03161 R14 2.61254 0.00166 0.00000 0.01016 0.01012 2.62266 R15 2.03247 0.00001 0.00000 0.00021 0.00021 2.03268 R16 2.61126 0.00145 0.00000 0.01143 0.01139 2.62266 R17 2.02779 0.00060 0.00000 0.00395 0.00391 2.03170 R18 2.02637 0.00033 0.00000 0.00243 0.00243 2.02879 A1 2.00635 -0.00049 0.00000 -0.01567 -0.01720 1.98915 A2 2.08940 -0.00021 0.00000 -0.01043 -0.01215 2.07725 A3 1.61041 0.00112 0.00000 0.05597 0.05620 1.66661 A4 2.09391 0.00002 0.00000 -0.01139 -0.01203 2.08188 A5 1.74261 0.00025 0.00000 0.01352 0.01377 1.75638 A6 1.76049 0.00012 0.00000 0.01394 0.01407 1.77456 A7 1.34035 -0.00106 0.00000 -0.05052 -0.05065 1.28971 A8 2.06882 -0.00035 0.00000 -0.00531 -0.00545 2.06336 A9 2.11153 0.00046 0.00000 -0.00351 -0.00465 2.10689 A10 2.06873 -0.00030 0.00000 -0.00492 -0.00506 2.06367 A11 2.09683 0.00005 0.00000 -0.01225 -0.01310 2.08373 A12 2.08771 -0.00018 0.00000 -0.01080 -0.01274 2.07497 A13 1.75548 0.00011 0.00000 0.01830 0.01843 1.77391 A14 2.00779 -0.00053 0.00000 -0.01700 -0.01874 1.98905 A15 1.74193 0.00028 0.00000 0.01494 0.01525 1.75718 A16 1.61025 0.00108 0.00000 0.05695 0.05714 1.66739 A17 1.33220 -0.00104 0.00000 -0.04743 -0.04768 1.28452 A18 1.66619 0.00022 0.00000 0.00818 0.00881 1.67500 A19 1.69686 0.00067 0.00000 0.05086 0.05096 1.74782 A20 1.73991 0.00066 0.00000 0.03793 0.03770 1.77761 A21 2.01792 -0.00060 0.00000 -0.02443 -0.02572 1.99219 A22 2.09004 -0.00050 0.00000 -0.01142 -0.01295 2.07709 A23 2.08750 0.00040 0.00000 -0.00732 -0.00989 2.07761 A24 1.26391 -0.00064 0.00000 -0.04275 -0.04291 1.22099 A25 2.06855 -0.00030 0.00000 -0.00276 -0.00274 2.06581 A26 2.10703 0.00031 0.00000 -0.00683 -0.00798 2.09905 A27 2.06867 -0.00028 0.00000 -0.00313 -0.00308 2.06559 A28 1.73396 0.00070 0.00000 0.04107 0.04083 1.77479 A29 1.69536 0.00066 0.00000 0.05366 0.05381 1.74918 A30 1.66783 0.00018 0.00000 0.00839 0.00904 1.67687 A31 2.09043 0.00044 0.00000 -0.00842 -0.01138 2.07905 A32 2.08880 -0.00051 0.00000 -0.01160 -0.01330 2.07550 A33 2.01884 -0.00062 0.00000 -0.02521 -0.02666 1.99218 A34 1.25671 -0.00054 0.00000 -0.04096 -0.04125 1.21546 D1 -1.40512 -0.00066 0.00000 -0.04469 -0.04402 -1.44913 D2 2.18741 0.00087 0.00000 0.04307 0.04301 2.23042 D3 0.37435 0.00009 0.00000 -0.00474 -0.00456 0.36980 D4 2.91808 -0.00089 0.00000 -0.04293 -0.04277 2.87531 D5 -0.50520 -0.00170 0.00000 -0.09920 -0.09888 -0.60408 D6 0.25012 0.00085 0.00000 0.05033 0.05023 0.30035 D7 3.11002 0.00004 0.00000 -0.00594 -0.00588 3.10414 D8 -1.63766 0.00045 0.00000 0.02897 0.02889 -1.60876 D9 1.22225 -0.00036 0.00000 -0.02730 -0.02722 1.19503 D10 -3.01776 0.00035 0.00000 0.01066 0.01077 -3.00699 D11 -0.98026 -0.00010 0.00000 -0.00406 -0.00423 -0.98449 D12 1.14539 0.00067 0.00000 0.01217 0.01299 1.15838 D13 -0.99645 0.00013 0.00000 0.00822 0.00841 -0.98804 D14 1.04105 -0.00033 0.00000 -0.00650 -0.00659 1.03447 D15 -3.11648 0.00044 0.00000 0.00973 0.01063 -3.10585 D16 1.15627 0.00028 0.00000 0.00533 0.00524 1.16150 D17 -3.08942 -0.00018 0.00000 -0.00939 -0.00976 -3.09918 D18 -0.96377 0.00059 0.00000 0.00684 0.00746 -0.95631 D19 -0.84503 0.00059 0.00000 0.03264 0.03204 -0.81299 D20 -3.11633 0.00005 0.00000 0.00537 0.00540 -3.11094 D21 0.49213 0.00177 0.00000 0.10659 0.10622 0.59835 D22 -1.23162 0.00048 0.00000 0.03115 0.03110 -1.20052 D23 -0.25641 -0.00077 0.00000 -0.05096 -0.05079 -0.30720 D24 -2.93114 0.00095 0.00000 0.05026 0.05004 -2.88110 D25 1.62830 -0.00034 0.00000 -0.02518 -0.02508 1.60322 D26 -2.18711 -0.00077 0.00000 -0.04582 -0.04559 -2.23271 D27 1.39854 0.00072 0.00000 0.04933 0.04865 1.44720 D28 -0.38030 -0.00004 0.00000 0.00740 0.00732 -0.37298 D29 0.98577 -0.00074 0.00000 -0.01825 -0.01887 0.96690 D30 3.11256 0.00008 0.00000 -0.00221 -0.00173 3.11083 D31 -1.13212 -0.00041 0.00000 -0.01715 -0.01699 -1.14911 D32 3.13971 -0.00055 0.00000 -0.02026 -0.02120 3.11851 D33 -1.01669 0.00027 0.00000 -0.00421 -0.00406 -1.02075 D34 1.02182 -0.00022 0.00000 -0.01916 -0.01932 1.00250 D35 -1.12081 -0.00083 0.00000 -0.02371 -0.02466 -1.14547 D36 1.00598 -0.00001 0.00000 -0.00766 -0.00753 0.99845 D37 3.04448 -0.00050 0.00000 -0.02261 -0.02279 3.02170 D38 0.86588 -0.00067 0.00000 -0.04377 -0.04297 0.82291 D39 0.38498 0.00008 0.00000 -0.00232 -0.00235 0.38263 D40 2.12382 0.00054 0.00000 0.02761 0.02688 2.15069 D41 -1.45624 -0.00124 0.00000 -0.07697 -0.07663 -1.53287 D42 -1.57149 -0.00027 0.00000 -0.02218 -0.02210 -1.59360 D43 1.26966 -0.00135 0.00000 -0.07049 -0.07031 1.19935 D44 2.93046 -0.00080 0.00000 -0.05207 -0.05184 2.87862 D45 -0.51157 -0.00187 0.00000 -0.10038 -0.10004 -0.61162 D46 0.24550 0.00107 0.00000 0.06005 0.05985 0.30535 D47 3.08666 0.00000 0.00000 0.01174 0.01165 3.09830 D48 -1.27851 0.00144 0.00000 0.07493 0.07481 -1.20370 D49 -3.09089 0.00007 0.00000 -0.01235 -0.01213 -3.10302 D50 0.50063 0.00193 0.00000 0.10689 0.10657 0.60720 D51 1.56263 0.00036 0.00000 0.02668 0.02667 1.58930 D52 -0.24975 -0.00101 0.00000 -0.06060 -0.06027 -0.31002 D53 -2.94142 0.00086 0.00000 0.05864 0.05843 -2.88299 D54 -0.39101 -0.00008 0.00000 0.00470 0.00477 -0.38624 D55 1.44305 0.00130 0.00000 0.08465 0.08425 1.52730 D56 -2.13112 -0.00048 0.00000 -0.02681 -0.02595 -2.15707 Item Value Threshold Converged? Maximum Force 0.002258 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.105496 0.001800 NO RMS Displacement 0.021539 0.001200 NO Predicted change in Energy=-1.913687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599885 -0.030669 0.261015 2 1 0 0.626125 1.029991 0.094951 3 1 0 1.541482 -0.522673 0.093102 4 6 0 -0.578668 -0.720578 0.018971 5 1 0 -0.534337 -1.792946 -0.055502 6 6 0 -1.808845 -0.130330 0.267391 7 1 0 -2.708704 -0.694765 0.098933 8 1 0 -1.919662 0.925677 0.106067 9 6 0 0.596446 0.090596 2.296468 10 1 0 0.713701 -0.962173 2.471258 11 1 0 1.491678 0.664812 2.453429 12 6 0 -0.634777 0.681017 2.544707 13 1 0 -0.683787 1.753742 2.606987 14 6 0 -1.808090 -0.019308 2.301792 15 1 0 -2.752066 0.468191 2.466587 16 1 0 -1.825213 -1.078948 2.473460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073902 0.000000 3 H 1.075577 1.802401 0.000000 4 C 1.386920 2.126450 2.130656 0.000000 5 H 2.119496 3.055859 2.438176 1.075864 0.000000 6 C 2.410800 2.702805 3.377721 1.386882 2.119651 7 H 3.378470 3.754448 4.253673 2.131693 2.440845 8 H 2.699394 2.547947 3.751986 2.125090 3.055510 9 C 2.039065 2.393746 2.474675 2.688102 3.218410 10 H 2.401213 3.102132 2.556170 2.782499 2.938078 11 H 2.466915 2.538692 2.642678 3.483135 4.054633 12 C 2.691865 2.777222 3.492183 2.889111 3.590497 13 H 3.214891 2.924040 4.056292 3.582058 4.437361 14 C 3.156461 3.449142 4.043677 2.685988 3.213265 15 H 4.043388 4.165627 5.004977 3.482479 4.048703 16 H 3.445998 4.014223 4.160551 2.776117 2.927765 6 7 8 9 10 6 C 0.000000 7 H 1.075505 0.000000 8 H 1.073991 1.802352 0.000000 9 C 3.154582 4.045982 3.438897 0.000000 10 H 3.451410 4.172804 4.011572 1.073603 0.000000 11 H 4.037879 5.003530 4.149145 1.075082 1.803510 12 C 2.687543 3.489378 2.767265 1.387851 2.126937 13 H 3.207677 4.047939 2.909928 2.121667 3.057383 14 C 2.037428 2.473850 2.393043 2.407052 2.697618 15 H 2.466648 2.638206 2.544454 3.374026 3.749334 16 H 2.401434 2.562525 3.103546 2.695105 2.541599 11 12 13 14 15 11 H 0.000000 12 C 2.128475 0.000000 13 H 2.437621 1.075648 0.000000 14 C 3.373350 1.387850 2.121534 0.000000 15 H 4.248317 2.129392 2.439289 1.075129 0.000000 16 H 3.747381 2.125956 3.056928 1.073592 1.803536 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 0.996628 1.198692 -0.253991 2 1 0 0.829780 1.272750 -1.312265 3 1 0 1.325030 2.115883 0.201836 4 6 0 1.416456 -0.011453 0.277836 5 1 0 1.817117 -0.016740 1.276298 6 6 0 0.975885 -1.212014 -0.258814 7 1 0 1.292432 -2.137642 0.188088 8 1 0 0.803379 -1.275056 -1.316985 9 6 0 -0.977576 1.210852 0.256063 10 1 0 -0.818756 1.280540 1.315565 11 1 0 -1.286270 2.132250 -0.203865 12 6 0 -1.418046 0.009254 -0.280851 13 1 0 -1.807302 0.009822 -1.283596 14 6 0 -0.994097 -1.196139 0.260833 15 1 0 -1.318194 -2.115930 -0.191770 16 1 0 -0.832723 -1.261016 1.320243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6005729 3.9923399 2.4594708 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 231.4718071598 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\jd1711\3rd Year Computational\Cope Rearrangement\TS_Opt_sectbv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000054 -0.003229 0.002613 Ang= -0.48 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=4724608. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619230017 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 0.000384584 0.001473921 0.001916195 2 1 0.000042785 -0.000033551 -0.000711652 3 1 0.000019497 -0.000174348 0.000070210 4 6 0.000302448 -0.001253561 -0.000804829 5 1 -0.000016526 -0.000041110 0.000187552 6 6 -0.000738551 0.001826127 0.002089024 7 1 0.000041126 -0.000322045 0.000122515 8 1 -0.000229802 -0.000096597 -0.000819581 9 6 0.000586142 0.000320900 -0.001108373 10 1 0.000162092 -0.000158371 0.000347563 11 1 0.000678552 -0.000118185 0.000332990 12 6 0.000313600 -0.001179887 -0.000869597 13 1 0.000013026 0.000041498 0.000020402 14 6 -0.000698786 0.000018790 -0.001435122 15 1 -0.000570844 -0.000099976 0.000260075 16 1 -0.000289343 -0.000203604 0.000402625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002089024 RMS 0.000734620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001407539 RMS 0.000340928 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 --- -0.05702 0.00883 0.01232 0.01303 0.01464 Eigenvalues --- 0.01564 0.01597 0.01609 0.02062 0.02551 Eigenvalues --- 0.02984 0.03123 0.03334 0.03746 0.04283 Eigenvalues --- 0.05034 0.05389 0.05723 0.05804 0.06217 Eigenvalues --- 0.06472 0.06478 0.09041 0.10054 0.13708 Eigenvalues --- 0.13892 0.13919 0.15679 0.31415 0.33863 Eigenvalues --- 0.34694 0.35211 0.36648 0.38879 0.39009 Eigenvalues --- 0.39783 0.39887 0.40380 0.40403 0.42095 Eigenvalues --- 0.48559 0.53393 Eigenvectors required to have negative eigenvalues: R10 R4 D49 D52 D46 1 -0.48062 0.46980 -0.17291 -0.16345 -0.15834 D47 D2 D26 R16 R14 1 -0.15828 -0.15494 -0.15370 0.14457 -0.14374 RFO step: Lambda0=5.997562593D-07 Lambda=-1.91571966D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00622142 RMS(Int)= 0.00005844 Iteration 2 RMS(Cart)= 0.00004609 RMS(Int)= 0.00003696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02938 -0.00010 0.00000 0.00081 0.00084 2.03022 R2 2.03255 0.00009 0.00000 0.00053 0.00053 2.03307 R3 2.62090 0.00117 0.00000 0.00484 0.00484 2.62574 R4 3.85327 -0.00103 0.00000 -0.02785 -0.02783 3.82544 R5 4.79743 0.00018 0.00000 0.02424 0.02422 4.82165 R6 2.03309 0.00003 0.00000 -0.00022 -0.00022 2.03287 R7 2.62083 0.00141 0.00000 0.00491 0.00492 2.62575 R8 2.03241 0.00012 0.00000 0.00070 0.00070 2.03311 R9 2.02955 -0.00012 0.00000 0.00081 0.00085 2.03040 R10 3.85018 -0.00115 0.00000 -0.02608 -0.02609 3.82409 R11 4.80832 0.00010 0.00000 0.01402 0.01400 4.82232 R12 2.02882 0.00023 0.00000 0.00130 0.00130 2.03011 R13 2.03161 0.00041 0.00000 0.00154 0.00154 2.03315 R14 2.62266 0.00046 0.00000 0.00079 0.00078 2.62344 R15 2.03268 0.00004 0.00000 0.00074 0.00074 2.03342 R16 2.62266 0.00077 0.00000 0.00091 0.00090 2.62356 R17 2.03170 0.00041 0.00000 0.00156 0.00156 2.03326 R18 2.02879 0.00027 0.00000 0.00132 0.00132 2.03011 A1 1.98915 -0.00004 0.00000 -0.00228 -0.00236 1.98679 A2 2.07725 -0.00010 0.00000 -0.00507 -0.00524 2.07201 A3 1.66661 0.00046 0.00000 0.01778 0.01781 1.68442 A4 2.08188 0.00003 0.00000 -0.00479 -0.00484 2.07704 A5 1.75638 -0.00021 0.00000 -0.00094 -0.00094 1.75544 A6 1.77456 -0.00004 0.00000 0.00595 0.00597 1.78054 A7 1.28971 -0.00035 0.00000 -0.01563 -0.01561 1.27410 A8 2.06336 0.00009 0.00000 -0.00095 -0.00103 2.06234 A9 2.10689 -0.00017 0.00000 -0.00403 -0.00410 2.10279 A10 2.06367 0.00008 0.00000 -0.00133 -0.00140 2.06227 A11 2.08373 0.00003 0.00000 -0.00649 -0.00653 2.07720 A12 2.07497 -0.00009 0.00000 -0.00283 -0.00298 2.07199 A13 1.77391 -0.00014 0.00000 0.00617 0.00620 1.78011 A14 1.98905 -0.00005 0.00000 -0.00199 -0.00205 1.98699 A15 1.75718 -0.00021 0.00000 -0.00145 -0.00144 1.75574 A16 1.66739 0.00057 0.00000 0.01658 0.01657 1.68396 A17 1.28452 -0.00042 0.00000 -0.01130 -0.01129 1.27323 A18 1.67500 0.00027 0.00000 0.00702 0.00706 1.68207 A19 1.74782 0.00009 0.00000 0.00909 0.00910 1.75692 A20 1.77761 -0.00039 0.00000 -0.00288 -0.00291 1.77470 A21 1.99219 -0.00021 0.00000 -0.00750 -0.00756 1.98463 A22 2.07709 -0.00017 0.00000 -0.00112 -0.00114 2.07594 A23 2.07761 0.00040 0.00000 0.00146 0.00146 2.07907 A24 1.22099 -0.00019 0.00000 -0.00790 -0.00792 1.21307 A25 2.06581 -0.00047 0.00000 -0.00471 -0.00470 2.06111 A26 2.09905 0.00101 0.00000 0.00983 0.00981 2.10887 A27 2.06559 -0.00046 0.00000 -0.00500 -0.00499 2.06061 A28 1.77479 -0.00032 0.00000 -0.00092 -0.00096 1.77383 A29 1.74918 0.00002 0.00000 0.00776 0.00777 1.75694 A30 1.67687 0.00032 0.00000 0.00554 0.00557 1.68244 A31 2.07905 0.00040 0.00000 -0.00026 -0.00027 2.07878 A32 2.07550 -0.00017 0.00000 0.00093 0.00091 2.07641 A33 1.99218 -0.00024 0.00000 -0.00738 -0.00742 1.98476 A34 1.21546 -0.00012 0.00000 -0.00357 -0.00362 1.21183 D1 -1.44913 0.00012 0.00000 -0.00737 -0.00735 -1.45648 D2 2.23042 0.00031 0.00000 0.01612 0.01612 2.24654 D3 0.36980 0.00011 0.00000 -0.00031 -0.00029 0.36951 D4 2.87531 -0.00015 0.00000 -0.00718 -0.00715 2.86816 D5 -0.60408 -0.00012 0.00000 -0.02836 -0.02831 -0.63239 D6 0.30035 0.00007 0.00000 0.01680 0.01679 0.31714 D7 3.10414 0.00010 0.00000 -0.00437 -0.00437 3.09977 D8 -1.60876 0.00034 0.00000 0.01598 0.01598 -1.59278 D9 1.19503 0.00036 0.00000 -0.00520 -0.00518 1.18986 D10 -3.00699 0.00010 0.00000 0.00327 0.00327 -3.00372 D11 -0.98449 -0.00004 0.00000 -0.00090 -0.00086 -0.98535 D12 1.15838 0.00029 0.00000 0.00299 0.00302 1.16140 D13 -0.98804 0.00013 0.00000 0.00524 0.00523 -0.98281 D14 1.03447 0.00000 0.00000 0.00107 0.00110 1.03556 D15 -3.10585 0.00032 0.00000 0.00497 0.00498 -3.10087 D16 1.16150 0.00008 0.00000 0.00184 0.00179 1.16329 D17 -3.09918 -0.00006 0.00000 -0.00233 -0.00234 -3.10152 D18 -0.95631 0.00027 0.00000 0.00157 0.00154 -0.95477 D19 -0.81299 0.00018 0.00000 0.00805 0.00806 -0.80493 D20 -3.11094 -0.00003 0.00000 0.00896 0.00897 -3.10197 D21 0.59835 0.00020 0.00000 0.03120 0.03118 0.62952 D22 -1.20052 -0.00036 0.00000 0.00862 0.00861 -1.19190 D23 -0.30720 0.00000 0.00000 -0.01215 -0.01212 -0.31932 D24 -2.88110 0.00023 0.00000 0.01009 0.01009 -2.87101 D25 1.60322 -0.00033 0.00000 -0.01249 -0.01247 1.59075 D26 -2.23271 -0.00027 0.00000 -0.01407 -0.01407 -2.24678 D27 1.44720 -0.00008 0.00000 0.00841 0.00842 1.45561 D28 -0.37298 -0.00011 0.00000 0.00244 0.00245 -0.37053 D29 0.96690 -0.00030 0.00000 -0.00810 -0.00806 0.95884 D30 3.11083 0.00002 0.00000 -0.00588 -0.00586 3.10497 D31 -1.14911 -0.00014 0.00000 -0.01054 -0.01050 -1.15961 D32 3.11851 -0.00039 0.00000 -0.01344 -0.01344 3.10507 D33 -1.02075 -0.00007 0.00000 -0.01122 -0.01123 -1.03198 D34 1.00250 -0.00024 0.00000 -0.01588 -0.01587 0.98663 D35 -1.14547 -0.00034 0.00000 -0.01155 -0.01157 -1.15705 D36 0.99845 -0.00002 0.00000 -0.00933 -0.00937 0.98908 D37 3.02170 -0.00019 0.00000 -0.01399 -0.01401 3.00769 D38 0.82291 -0.00024 0.00000 -0.01515 -0.01512 0.80779 D39 0.38263 -0.00002 0.00000 -0.00116 -0.00120 0.38143 D40 2.15069 0.00027 0.00000 0.00921 0.00913 2.15982 D41 -1.53287 0.00024 0.00000 -0.00420 -0.00424 -1.53711 D42 -1.59360 -0.00005 0.00000 -0.00191 -0.00189 -1.59549 D43 1.19935 0.00009 0.00000 -0.00257 -0.00255 1.19680 D44 2.87862 -0.00006 0.00000 -0.00812 -0.00813 2.87049 D45 -0.61162 0.00008 0.00000 -0.00878 -0.00879 -0.62040 D46 0.30535 -0.00003 0.00000 0.00785 0.00786 0.31320 D47 3.09830 0.00011 0.00000 0.00719 0.00720 3.10550 D48 -1.20370 -0.00018 0.00000 0.00510 0.00509 -1.19861 D49 -3.10302 -0.00015 0.00000 -0.00362 -0.00362 -3.10663 D50 0.60720 -0.00005 0.00000 0.01147 0.01148 0.61867 D51 1.58930 -0.00004 0.00000 0.00449 0.00448 1.59378 D52 -0.31002 -0.00001 0.00000 -0.00422 -0.00422 -0.31424 D53 -2.88299 0.00009 0.00000 0.01086 0.01087 -2.87212 D54 -0.38624 0.00004 0.00000 0.00358 0.00363 -0.38260 D55 1.52730 -0.00018 0.00000 0.00746 0.00748 1.53478 D56 -2.15707 -0.00026 0.00000 -0.00448 -0.00440 -2.16147 Item Value Threshold Converged? Maximum Force 0.001408 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.025613 0.001800 NO RMS Displacement 0.006207 0.001200 NO Predicted change in Energy=-9.648795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600261 -0.025202 0.269120 2 1 0 0.625598 1.033429 0.087783 3 1 0 1.541258 -0.518118 0.098750 4 6 0 -0.578091 -0.717496 0.018366 5 1 0 -0.532469 -1.790235 -0.047822 6 6 0 -1.810006 -0.128131 0.274699 7 1 0 -2.706516 -0.698699 0.106684 8 1 0 -1.925552 0.925059 0.096202 9 6 0 0.600607 0.088073 2.290286 10 1 0 0.722194 -0.964293 2.468721 11 1 0 1.495509 0.661461 2.457403 12 6 0 -0.633294 0.673553 2.539245 13 1 0 -0.681029 1.746529 2.604876 14 6 0 -1.811595 -0.018969 2.295375 15 1 0 -2.752942 0.472892 2.467485 16 1 0 -1.838767 -1.078217 2.472445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074348 0.000000 3 H 1.075857 1.801625 0.000000 4 C 1.389483 2.125894 2.130224 0.000000 5 H 2.121054 3.054928 2.437234 1.075746 0.000000 6 C 2.412470 2.704870 3.378464 1.389486 2.121016 7 H 3.378574 3.755477 4.251619 2.130339 2.437581 8 H 2.704187 2.553464 3.755202 2.125958 3.055199 9 C 2.024338 2.396944 2.460716 2.683262 3.206033 10 H 2.394787 3.109515 2.546900 2.784940 2.930759 11 H 2.462023 2.551510 2.637564 3.485720 4.049649 12 C 2.676450 2.779205 3.479191 2.879739 3.573979 13 H 3.199452 2.924302 4.043248 3.573801 4.423525 14 C 3.150048 3.452667 4.039299 2.682209 3.203766 15 H 4.040406 4.170337 5.003315 3.484994 4.047099 16 H 3.451426 4.027251 4.168058 2.782432 2.926624 6 7 8 9 10 6 C 0.000000 7 H 1.075875 0.000000 8 H 1.074441 1.801834 0.000000 9 C 3.149665 4.040321 3.449062 0.000000 10 H 3.453249 4.172027 4.026047 1.074289 0.000000 11 H 4.039069 5.003292 4.165142 1.075895 1.800339 12 C 2.674979 3.478315 2.775184 1.388264 2.127171 13 H 3.196665 4.040137 2.918406 2.119442 3.055508 14 C 2.023623 2.460342 2.395942 2.414582 2.709940 15 H 2.461436 2.635937 2.551864 3.380203 3.760594 16 H 2.394489 2.548303 3.109209 2.709974 2.563496 11 12 13 14 15 11 H 0.000000 12 C 2.130409 0.000000 13 H 2.436481 1.076041 0.000000 14 C 3.380263 1.388328 2.119187 0.000000 15 H 4.252645 2.130334 2.435950 1.075956 0.000000 16 H 3.760864 2.127516 3.055664 1.074290 1.800467 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 0.980813 1.204519 -0.254789 2 1 0 0.830643 1.276577 -1.316147 3 1 0 1.305953 2.122903 0.201636 4 6 0 1.415327 -0.003157 0.277543 5 1 0 1.806428 -0.004882 1.279675 6 6 0 0.975045 -1.207943 -0.256603 7 1 0 1.297345 -2.128705 0.197080 8 1 0 0.821969 -1.276872 -1.317847 9 6 0 -0.978263 1.209324 0.255055 10 1 0 -0.825300 1.284324 1.315749 11 1 0 -1.300590 2.128603 -0.201654 12 6 0 -1.410364 0.002385 -0.277734 13 1 0 -1.801036 0.002008 -1.280350 14 6 0 -0.982335 -1.205253 0.256921 15 1 0 -1.308814 -2.124033 -0.197983 16 1 0 -0.827938 -1.279169 1.317485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5881858 4.0260734 2.4674368 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 231.6575913481 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\jd1711\3rd Year Computational\Cope Rearrangement\TS_Opt_sectbv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000037 0.000309 -0.002734 Ang= 0.32 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) = -231.619304887 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.000267458 0.000237450 -0.000595337 2 1 0.000208505 0.000039261 0.000404471 3 1 0.000095628 -0.000018268 0.000029448 4 6 0.000100415 -0.000344186 0.001270782 5 1 -0.000000361 -0.000124044 -0.000057487 6 6 0.000153601 0.000352104 -0.000508806 7 1 -0.000081785 -0.000017280 0.000053597 8 1 -0.000228740 -0.000077884 0.000286841 9 6 0.000111936 -0.000982381 -0.000703881 10 1 -0.000188689 -0.000053866 -0.000088898 11 1 -0.000143275 0.000290536 -0.000157325 12 6 -0.000017878 0.001424735 0.001075838 13 1 0.000024531 -0.000032731 -0.000018285 14 6 -0.000110381 -0.000941300 -0.000808740 15 1 0.000137727 0.000261045 -0.000167097 16 1 0.000206224 -0.000013190 -0.000015119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424735 RMS 0.000446501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777020 RMS 0.000166469 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 --- -0.05692 0.00689 0.01053 0.01262 0.01431 Eigenvalues --- 0.01511 0.01582 0.01622 0.02432 0.02542 Eigenvalues --- 0.02990 0.03126 0.03330 0.03831 0.04458 Eigenvalues --- 0.05021 0.05443 0.05697 0.05784 0.06187 Eigenvalues --- 0.06462 0.06487 0.09025 0.10030 0.13630 Eigenvalues --- 0.13872 0.14019 0.15837 0.31402 0.33857 Eigenvalues --- 0.34682 0.35177 0.36585 0.38873 0.39010 Eigenvalues --- 0.39782 0.39886 0.40380 0.40405 0.42094 Eigenvalues --- 0.48559 0.53382 Eigenvectors required to have negative eigenvalues: R10 R4 D49 D52 D46 1 -0.48145 0.46992 -0.17295 -0.16315 -0.15787 D47 D26 D2 R16 R14 1 -0.15738 -0.15383 -0.15312 0.14431 -0.14406 RFO step: Lambda0=2.165875654D-08 Lambda=-5.65738355D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00516304 RMS(Int)= 0.00004698 Iteration 2 RMS(Cart)= 0.00004136 RMS(Int)= 0.00001738 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03022 0.00008 0.00000 0.00032 0.00032 2.03054 R2 2.03307 0.00009 0.00000 0.00056 0.00056 2.03364 R3 2.62574 -0.00015 0.00000 -0.00049 -0.00050 2.62524 R4 3.82544 -0.00025 0.00000 -0.01575 -0.01575 3.80970 R5 4.82165 -0.00024 0.00000 -0.00369 -0.00369 4.81797 R6 2.03287 0.00013 0.00000 0.00053 0.00053 2.03340 R7 2.62575 -0.00008 0.00000 -0.00042 -0.00043 2.62531 R8 2.03311 0.00007 0.00000 0.00055 0.00055 2.03366 R9 2.03040 0.00000 0.00000 0.00013 0.00013 2.03053 R10 3.82409 -0.00026 0.00000 -0.01625 -0.01626 3.80783 R11 4.82232 -0.00023 0.00000 -0.01090 -0.01090 4.81142 R12 2.03011 0.00002 0.00000 -0.00010 -0.00010 2.03001 R13 2.03315 0.00012 0.00000 0.00035 0.00035 2.03350 R14 2.62344 0.00039 0.00000 0.00333 0.00334 2.62678 R15 2.03342 -0.00003 0.00000 -0.00066 -0.00066 2.03276 R16 2.62356 0.00044 0.00000 0.00323 0.00324 2.62680 R17 2.03326 0.00009 0.00000 0.00026 0.00026 2.03352 R18 2.03011 0.00001 0.00000 -0.00016 -0.00016 2.02996 A1 1.98679 -0.00004 0.00000 -0.00188 -0.00188 1.98491 A2 2.07201 0.00024 0.00000 0.00436 0.00435 2.07636 A3 1.68442 0.00003 0.00000 0.00226 0.00226 1.68668 A4 2.07704 -0.00008 0.00000 -0.00139 -0.00139 2.07565 A5 1.75544 0.00000 0.00000 0.00045 0.00045 1.75589 A6 1.78054 -0.00024 0.00000 -0.00435 -0.00434 1.77619 A7 1.27410 -0.00001 0.00000 -0.00262 -0.00262 1.27147 A8 2.06234 -0.00011 0.00000 -0.00073 -0.00071 2.06163 A9 2.10279 0.00028 0.00000 0.00178 0.00173 2.10452 A10 2.06227 -0.00010 0.00000 -0.00065 -0.00063 2.06164 A11 2.07720 -0.00005 0.00000 -0.00228 -0.00227 2.07493 A12 2.07199 0.00020 0.00000 0.00488 0.00488 2.07686 A13 1.78011 -0.00024 0.00000 -0.00296 -0.00295 1.77716 A14 1.98699 -0.00005 0.00000 -0.00200 -0.00200 1.98499 A15 1.75574 0.00000 0.00000 0.00003 0.00002 1.75576 A16 1.68396 0.00008 0.00000 0.00212 0.00212 1.68608 A17 1.27323 -0.00004 0.00000 0.00004 0.00004 1.27327 A18 1.68207 -0.00012 0.00000 0.00007 0.00008 1.68214 A19 1.75692 -0.00004 0.00000 0.00331 0.00330 1.76022 A20 1.77470 0.00026 0.00000 0.00922 0.00926 1.78396 A21 1.98463 0.00016 0.00000 0.00072 0.00070 1.98533 A22 2.07594 0.00003 0.00000 -0.00347 -0.00351 2.07243 A23 2.07907 -0.00024 0.00000 -0.00437 -0.00441 2.07466 A24 1.21307 0.00004 0.00000 -0.00334 -0.00333 1.20974 A25 2.06111 0.00034 0.00000 0.00308 0.00306 2.06417 A26 2.10887 -0.00078 0.00000 -0.01024 -0.01027 2.09859 A27 2.06061 0.00039 0.00000 0.00343 0.00341 2.06402 A28 1.77383 0.00028 0.00000 0.01090 0.01095 1.78478 A29 1.75694 -0.00006 0.00000 0.00288 0.00287 1.75982 A30 1.68244 -0.00008 0.00000 0.00003 0.00003 1.68248 A31 2.07878 -0.00020 0.00000 -0.00553 -0.00558 2.07320 A32 2.07641 -0.00003 0.00000 -0.00319 -0.00325 2.07317 A33 1.98476 0.00015 0.00000 0.00091 0.00089 1.98565 A34 1.21183 0.00005 0.00000 -0.00050 -0.00050 1.21133 D1 -1.45648 0.00002 0.00000 -0.00050 -0.00049 -1.45697 D2 2.24654 -0.00017 0.00000 -0.00180 -0.00179 2.24476 D3 0.36951 0.00002 0.00000 0.00067 0.00067 0.37018 D4 2.86816 0.00008 0.00000 0.00252 0.00252 2.87068 D5 -0.63239 0.00025 0.00000 0.00360 0.00360 -0.62878 D6 0.31714 -0.00014 0.00000 0.00118 0.00118 0.31832 D7 3.09977 0.00004 0.00000 0.00225 0.00227 3.10204 D8 -1.59278 0.00005 0.00000 0.00409 0.00408 -1.58869 D9 1.18986 0.00022 0.00000 0.00517 0.00517 1.19502 D10 -3.00372 -0.00003 0.00000 -0.00238 -0.00237 -3.00610 D11 -0.98535 0.00009 0.00000 -0.00091 -0.00092 -0.98627 D12 1.16140 -0.00009 0.00000 -0.00111 -0.00110 1.16030 D13 -0.98281 -0.00006 0.00000 -0.00365 -0.00364 -0.98645 D14 1.03556 0.00006 0.00000 -0.00218 -0.00219 1.03337 D15 -3.10087 -0.00012 0.00000 -0.00238 -0.00236 -3.10323 D16 1.16329 -0.00023 0.00000 -0.00656 -0.00654 1.15676 D17 -3.10152 -0.00011 0.00000 -0.00509 -0.00508 -3.10660 D18 -0.95477 -0.00029 0.00000 -0.00529 -0.00526 -0.96003 D19 -0.80493 0.00009 0.00000 0.00165 0.00164 -0.80329 D20 -3.10197 -0.00001 0.00000 0.00059 0.00058 -3.10139 D21 0.62952 -0.00018 0.00000 0.00016 0.00015 0.62967 D22 -1.19190 -0.00020 0.00000 -0.00230 -0.00230 -1.19420 D23 -0.31932 0.00016 0.00000 0.00165 0.00164 -0.31767 D24 -2.87101 -0.00001 0.00000 0.00122 0.00121 -2.86980 D25 1.59075 -0.00003 0.00000 -0.00124 -0.00123 1.58951 D26 -2.24678 0.00016 0.00000 0.00188 0.00188 -2.24490 D27 1.45561 0.00000 0.00000 0.00171 0.00171 1.45732 D28 -0.37053 -0.00002 0.00000 0.00112 0.00113 -0.36941 D29 0.95884 0.00023 0.00000 -0.00110 -0.00113 0.95771 D30 3.10497 0.00009 0.00000 -0.00212 -0.00212 3.10285 D31 -1.15961 0.00021 0.00000 -0.00055 -0.00056 -1.16017 D32 3.10507 0.00009 0.00000 -0.00463 -0.00464 3.10043 D33 -1.03198 -0.00005 0.00000 -0.00565 -0.00564 -1.03762 D34 0.98663 0.00007 0.00000 -0.00407 -0.00408 0.98255 D35 -1.15705 0.00005 0.00000 -0.00615 -0.00617 -1.16321 D36 0.98908 -0.00008 0.00000 -0.00717 -0.00716 0.98192 D37 3.00769 0.00004 0.00000 -0.00560 -0.00560 3.00209 D38 0.80779 -0.00009 0.00000 -0.00765 -0.00763 0.80016 D39 0.38143 0.00000 0.00000 0.00101 0.00101 0.38244 D40 2.15982 -0.00011 0.00000 0.00291 0.00292 2.16274 D41 -1.53711 -0.00019 0.00000 -0.01060 -0.01061 -1.54772 D42 -1.59549 0.00003 0.00000 0.00001 0.00002 -1.59547 D43 1.19680 -0.00005 0.00000 -0.01118 -0.01115 1.18566 D44 2.87049 0.00000 0.00000 -0.00458 -0.00458 2.86591 D45 -0.62040 -0.00008 0.00000 -0.01577 -0.01574 -0.63614 D46 0.31320 0.00006 0.00000 0.00834 0.00833 0.32153 D47 3.10550 -0.00002 0.00000 -0.00285 -0.00284 3.10266 D48 -1.19861 0.00006 0.00000 0.01388 0.01385 -1.18476 D49 -3.10663 0.00003 0.00000 0.00545 0.00545 -3.10118 D50 0.61867 0.00013 0.00000 0.01957 0.01955 0.63822 D51 1.59378 -0.00003 0.00000 0.00263 0.00262 1.59641 D52 -0.31424 -0.00006 0.00000 -0.00580 -0.00578 -0.32002 D53 -2.87212 0.00004 0.00000 0.00833 0.00832 -2.86380 D54 -0.38260 0.00001 0.00000 0.00098 0.00099 -0.38161 D55 1.53478 0.00024 0.00000 0.01388 0.01391 1.54868 D56 -2.16147 0.00009 0.00000 -0.00071 -0.00071 -2.16218 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.022283 0.001800 NO RMS Displacement 0.005163 0.001200 NO Predicted change in Energy=-2.841355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600419 -0.023062 0.270132 2 1 0 0.628626 1.035534 0.088018 3 1 0 1.541189 -0.517003 0.099590 4 6 0 -0.577389 -0.717091 0.023109 5 1 0 -0.530284 -1.790316 -0.038588 6 6 0 -1.810472 -0.129178 0.275889 7 1 0 -2.704552 -0.704727 0.110069 8 1 0 -1.933211 0.922607 0.093518 9 6 0 0.598541 0.086683 2.283146 10 1 0 0.714749 -0.966468 2.460212 11 1 0 1.494769 0.656691 2.455827 12 6 0 -0.632735 0.676526 2.544349 13 1 0 -0.678858 1.748794 2.616668 14 6 0 -1.809748 -0.017040 2.287785 15 1 0 -2.750235 0.475608 2.463173 16 1 0 -1.835645 -1.075922 2.466720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074517 0.000000 3 H 1.076155 1.800910 0.000000 4 C 1.389219 2.128468 2.129380 0.000000 5 H 2.120610 3.056883 2.435451 1.076029 0.000000 6 C 2.413233 2.709437 3.378628 1.389256 2.120651 7 H 3.378332 3.760195 4.249903 2.128976 2.434758 8 H 2.710123 2.564330 3.760847 2.128807 3.057059 9 C 2.016004 2.391612 2.453760 2.671448 3.191837 10 H 2.387370 3.105275 2.541172 2.769708 2.910814 11 H 2.457476 2.549558 2.632786 3.478395 4.038662 12 C 2.679954 2.784507 3.482428 2.881298 3.573146 13 H 3.206596 2.934676 4.049460 3.580144 4.426936 14 C 3.143225 3.448558 4.033229 2.671617 3.192734 15 H 4.035465 4.167922 4.998812 3.478174 4.039975 16 H 3.444984 4.023567 4.161574 2.771859 2.913914 6 7 8 9 10 6 C 0.000000 7 H 1.076166 0.000000 8 H 1.074511 1.800960 0.000000 9 C 3.143092 4.032248 3.450074 0.000000 10 H 3.442247 4.157320 4.022628 1.074236 0.000000 11 H 4.036625 4.999034 4.171602 1.076081 1.800859 12 C 2.679950 3.482242 2.785384 1.390030 2.126552 13 H 3.207269 4.050462 2.936371 2.122640 3.056021 14 C 2.015019 2.452761 2.390186 2.410526 2.702634 15 H 2.456243 2.632940 2.546095 3.376088 3.753092 16 H 2.386776 2.539014 3.104146 2.703814 2.552750 11 12 13 14 15 11 H 0.000000 12 C 2.129437 0.000000 13 H 2.437870 1.075693 0.000000 14 C 3.376682 1.390042 2.122556 0.000000 15 H 4.248870 2.128559 2.436220 1.076094 0.000000 16 H 3.754160 2.126991 3.056086 1.074207 1.801036 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 0.977397 1.205597 -0.257976 2 1 0 0.825731 1.280349 -1.319105 3 1 0 1.303085 2.124031 0.198659 4 6 0 1.411165 -0.001186 0.276298 5 1 0 1.800253 -0.001055 1.279518 6 6 0 0.974736 -1.207634 -0.256662 7 1 0 1.298335 -2.125867 0.201883 8 1 0 0.823542 -1.283980 -1.317740 9 6 0 -0.971801 1.206175 0.256708 10 1 0 -0.815220 1.275943 1.317178 11 1 0 -1.300199 2.126302 -0.194370 12 6 0 -1.416816 0.001606 -0.275421 13 1 0 -1.815704 0.002402 -1.274422 14 6 0 -0.974102 -1.204350 0.255513 15 1 0 -1.304000 -2.122564 -0.198390 16 1 0 -0.819294 -1.276804 1.316034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5936665 4.0386493 2.4734319 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 231.8230046111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jd1711\3rd Year Computational\Cope Rearrangement\TS_Opt_sectbv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000011 -0.000932 -0.000484 Ang= 0.12 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=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) = -231.619300736 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.000228074 0.000312690 -0.000147952 2 1 -0.000235788 -0.000148515 0.000113201 3 1 -0.000052762 0.000011401 0.000086570 4 6 0.000154058 -0.000112187 -0.000199267 5 1 -0.000008488 0.000100324 -0.000080975 6 6 -0.000412347 0.000310019 0.000030222 7 1 0.000018699 0.000069074 0.000052918 8 1 0.000287152 -0.000134574 0.000029489 9 6 0.000173183 0.000263116 0.001342991 10 1 0.000102976 -0.000044768 -0.000062868 11 1 0.000160765 -0.000064679 -0.000285444 12 6 0.000232408 -0.000669493 -0.001755089 13 1 0.000006519 0.000056973 -0.000038036 14 6 -0.000374960 0.000305320 0.001195660 15 1 -0.000222338 -0.000191440 -0.000240456 16 1 -0.000057152 -0.000063261 -0.000040964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001755089 RMS 0.000412719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000775144 RMS 0.000168313 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 --- -0.05683 0.00599 0.01173 0.01344 0.01445 Eigenvalues --- 0.01536 0.01595 0.01632 0.02533 0.02610 Eigenvalues --- 0.02986 0.03130 0.03328 0.03918 0.04815 Eigenvalues --- 0.05016 0.05590 0.05689 0.05783 0.06188 Eigenvalues --- 0.06443 0.06687 0.09020 0.09934 0.13618 Eigenvalues --- 0.13814 0.14252 0.16572 0.31396 0.33849 Eigenvalues --- 0.34677 0.35247 0.36570 0.38871 0.39014 Eigenvalues --- 0.39782 0.39885 0.40380 0.40412 0.42087 Eigenvalues --- 0.48550 0.53389 Eigenvectors required to have negative eigenvalues: R10 R4 D49 D52 D47 1 0.48847 -0.46332 0.17101 0.16499 0.15753 D26 D46 D2 R16 R7 1 0.15460 0.15387 0.15265 -0.14496 -0.14385 RFO step: Lambda0=1.162734285D-07 Lambda=-4.23554240D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00328390 RMS(Int)= 0.00001654 Iteration 2 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000865 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03054 -0.00023 0.00000 -0.00036 -0.00036 2.03019 R2 2.03364 -0.00007 0.00000 -0.00033 -0.00033 2.03331 R3 2.62524 0.00015 0.00000 -0.00010 -0.00010 2.62514 R4 3.80970 0.00013 0.00000 0.01125 0.01125 3.82095 R5 4.81797 -0.00002 0.00000 -0.00589 -0.00589 4.81208 R6 2.03340 -0.00010 0.00000 -0.00026 -0.00026 2.03314 R7 2.62531 0.00031 0.00000 -0.00025 -0.00025 2.62506 R8 2.03366 -0.00006 0.00000 -0.00036 -0.00036 2.03330 R9 2.03053 -0.00024 0.00000 -0.00032 -0.00032 2.03022 R10 3.80783 0.00009 0.00000 0.01265 0.01264 3.82048 R11 4.81142 0.00001 0.00000 0.00155 0.00156 4.81298 R12 2.03001 0.00004 0.00000 -0.00004 -0.00004 2.02998 R13 2.03350 0.00001 0.00000 -0.00021 -0.00021 2.03329 R14 2.62678 -0.00012 0.00000 -0.00154 -0.00154 2.62524 R15 2.03276 0.00005 0.00000 0.00025 0.00025 2.03302 R16 2.62680 0.00009 0.00000 -0.00163 -0.00163 2.62517 R17 2.03352 0.00002 0.00000 -0.00023 -0.00023 2.03329 R18 2.02996 0.00006 0.00000 0.00002 0.00002 2.02998 A1 1.98491 0.00007 0.00000 0.00169 0.00169 1.98660 A2 2.07636 -0.00019 0.00000 -0.00117 -0.00118 2.07518 A3 1.68668 -0.00003 0.00000 -0.00398 -0.00398 1.68271 A4 2.07565 0.00007 0.00000 0.00123 0.00123 2.07688 A5 1.75589 -0.00009 0.00000 -0.00060 -0.00060 1.75529 A6 1.77619 0.00017 0.00000 0.00130 0.00129 1.77749 A7 1.27147 0.00006 0.00000 0.00379 0.00379 1.27526 A8 2.06163 0.00012 0.00000 0.00078 0.00079 2.06242 A9 2.10452 -0.00023 0.00000 -0.00054 -0.00056 2.10396 A10 2.06164 0.00012 0.00000 0.00084 0.00084 2.06249 A11 2.07493 0.00010 0.00000 0.00222 0.00222 2.07715 A12 2.07686 -0.00021 0.00000 -0.00200 -0.00200 2.07486 A13 1.77716 0.00016 0.00000 0.00024 0.00023 1.77739 A14 1.98499 0.00005 0.00000 0.00165 0.00164 1.98663 A15 1.75576 -0.00007 0.00000 -0.00056 -0.00056 1.75519 A16 1.68608 0.00001 0.00000 -0.00315 -0.00315 1.68293 A17 1.27327 0.00002 0.00000 0.00121 0.00120 1.27447 A18 1.68214 0.00016 0.00000 -0.00041 -0.00041 1.68174 A19 1.76022 -0.00004 0.00000 -0.00476 -0.00476 1.75546 A20 1.78396 -0.00043 0.00000 -0.00568 -0.00566 1.77830 A21 1.98533 -0.00010 0.00000 0.00108 0.00106 1.98639 A22 2.07243 0.00005 0.00000 0.00239 0.00236 2.07479 A23 2.07466 0.00023 0.00000 0.00279 0.00276 2.07742 A24 1.20974 -0.00002 0.00000 0.00417 0.00417 1.21391 A25 2.06417 -0.00035 0.00000 -0.00117 -0.00118 2.06300 A26 2.09859 0.00078 0.00000 0.00451 0.00449 2.10308 A27 2.06402 -0.00034 0.00000 -0.00109 -0.00109 2.06293 A28 1.78478 -0.00044 0.00000 -0.00698 -0.00697 1.77782 A29 1.75982 -0.00005 0.00000 -0.00457 -0.00456 1.75526 A30 1.68248 0.00018 0.00000 -0.00011 -0.00011 1.68237 A31 2.07320 0.00029 0.00000 0.00428 0.00425 2.07745 A32 2.07317 0.00001 0.00000 0.00160 0.00158 2.07474 A33 1.98565 -0.00012 0.00000 0.00083 0.00081 1.98646 A34 1.21133 -0.00002 0.00000 0.00217 0.00216 1.21349 D1 -1.45697 0.00011 0.00000 0.00237 0.00238 -1.45459 D2 2.24476 0.00015 0.00000 -0.00110 -0.00109 2.24366 D3 0.37018 0.00002 0.00000 0.00017 0.00017 0.37035 D4 2.87068 -0.00004 0.00000 -0.00005 -0.00005 2.87063 D5 -0.62878 0.00003 0.00000 0.00347 0.00347 -0.62532 D6 0.31832 0.00001 0.00000 -0.00379 -0.00379 0.31453 D7 3.10204 0.00007 0.00000 -0.00027 -0.00027 3.10177 D8 -1.58869 -0.00003 0.00000 -0.00442 -0.00443 -1.59312 D9 1.19502 0.00003 0.00000 -0.00090 -0.00090 1.19412 D10 -3.00610 0.00000 0.00000 0.00066 0.00067 -3.00543 D11 -0.98627 -0.00006 0.00000 0.00064 0.00064 -0.98564 D12 1.16030 0.00001 0.00000 -0.00024 -0.00023 1.16008 D13 -0.98645 0.00005 0.00000 0.00124 0.00125 -0.98520 D14 1.03337 -0.00002 0.00000 0.00122 0.00122 1.03459 D15 -3.10323 0.00006 0.00000 0.00034 0.00036 -3.10288 D16 1.15676 0.00016 0.00000 0.00281 0.00282 1.15958 D17 -3.10660 0.00010 0.00000 0.00279 0.00279 -3.10381 D18 -0.96003 0.00017 0.00000 0.00191 0.00193 -0.95810 D19 -0.80329 -0.00009 0.00000 -0.00247 -0.00247 -0.80576 D20 -3.10139 -0.00010 0.00000 -0.00122 -0.00122 -3.10261 D21 0.62967 -0.00001 0.00000 -0.00517 -0.00517 0.62450 D22 -1.19420 -0.00004 0.00000 -0.00083 -0.00083 -1.19503 D23 -0.31767 -0.00003 0.00000 0.00229 0.00229 -0.31538 D24 -2.86980 0.00006 0.00000 -0.00166 -0.00166 -2.87146 D25 1.58951 0.00003 0.00000 0.00268 0.00268 1.59219 D26 -2.24490 -0.00016 0.00000 0.00080 0.00080 -2.24410 D27 1.45732 -0.00010 0.00000 -0.00323 -0.00323 1.45409 D28 -0.36941 -0.00003 0.00000 -0.00146 -0.00145 -0.37086 D29 0.95771 -0.00021 0.00000 0.00216 0.00215 0.95986 D30 3.10285 -0.00007 0.00000 0.00250 0.00251 3.10536 D31 -1.16017 -0.00016 0.00000 0.00234 0.00234 -1.15783 D32 3.10043 -0.00007 0.00000 0.00444 0.00443 3.10486 D33 -1.03762 0.00007 0.00000 0.00478 0.00479 -1.03283 D34 0.98255 -0.00002 0.00000 0.00462 0.00462 0.98717 D35 -1.16321 -0.00004 0.00000 0.00521 0.00519 -1.15802 D36 0.98192 0.00010 0.00000 0.00555 0.00555 0.98747 D37 3.00209 0.00002 0.00000 0.00539 0.00538 3.00747 D38 0.80016 0.00011 0.00000 0.00696 0.00697 0.80713 D39 0.38244 -0.00002 0.00000 -0.00020 -0.00020 0.38224 D40 2.16274 0.00011 0.00000 -0.00269 -0.00268 2.16005 D41 -1.54772 0.00043 0.00000 0.00869 0.00869 -1.53903 D42 -1.59547 0.00005 0.00000 0.00164 0.00165 -1.59383 D43 1.18566 0.00022 0.00000 0.00831 0.00832 1.19397 D44 2.86591 0.00011 0.00000 0.00480 0.00480 2.87072 D45 -0.63614 0.00028 0.00000 0.01146 0.01147 -0.62467 D46 0.32153 -0.00019 0.00000 -0.00674 -0.00674 0.31479 D47 3.10266 -0.00001 0.00000 -0.00007 -0.00007 3.10259 D48 -1.18476 -0.00024 0.00000 -0.00992 -0.00992 -1.19468 D49 -3.10118 -0.00001 0.00000 -0.00157 -0.00155 -3.10274 D50 0.63822 -0.00029 0.00000 -0.01381 -0.01382 0.62440 D51 1.59641 -0.00006 0.00000 -0.00327 -0.00327 1.59313 D52 -0.32002 0.00017 0.00000 0.00508 0.00510 -0.31493 D53 -2.86380 -0.00012 0.00000 -0.00717 -0.00717 -2.87097 D54 -0.38161 0.00002 0.00000 -0.00111 -0.00111 -0.38272 D55 1.54868 -0.00043 0.00000 -0.01083 -0.01083 1.53785 D56 -2.16218 -0.00012 0.00000 0.00101 0.00102 -2.16116 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.015633 0.001800 NO RMS Displacement 0.003289 0.001200 NO Predicted change in Energy=-2.115513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600253 -0.024461 0.269055 2 1 0 0.626972 1.034559 0.090328 3 1 0 1.541250 -0.517786 0.099075 4 6 0 -0.577877 -0.717588 0.021343 5 1 0 -0.531692 -1.790473 -0.044430 6 6 0 -1.810181 -0.128487 0.274426 7 1 0 -2.706119 -0.700576 0.107882 8 1 0 -1.928270 0.924443 0.096641 9 6 0 0.599350 0.087214 2.287927 10 1 0 0.717752 -0.965617 2.465329 11 1 0 1.495283 0.659275 2.454552 12 6 0 -0.633190 0.675845 2.541457 13 1 0 -0.680142 1.748561 2.608395 14 6 0 -1.810499 -0.018492 2.293140 15 1 0 -2.752373 0.472874 2.463862 16 1 0 -1.835353 -1.077653 2.470633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074328 0.000000 3 H 1.075982 1.801598 0.000000 4 C 1.389165 2.127543 2.129944 0.000000 5 H 2.120936 3.056381 2.436681 1.075890 0.000000 6 C 2.412684 2.706710 3.378519 1.389124 2.120943 7 H 3.378639 3.757724 4.251309 2.130068 2.437049 8 H 2.706211 2.557621 3.757339 2.127322 3.056321 9 C 2.021958 2.393255 2.458510 2.677867 3.200758 10 H 2.392321 3.106377 2.545164 2.777272 2.922393 11 H 2.458652 2.546441 2.633602 3.480553 4.044107 12 C 2.678735 2.779337 3.481116 2.880224 3.574889 13 H 3.202426 2.925578 4.045689 3.575638 4.425412 14 C 3.147806 3.450009 4.037008 2.677528 3.199922 15 H 4.037898 4.167628 5.000882 3.480163 4.042980 16 H 3.447947 4.023722 4.164035 2.776673 2.921162 6 7 8 9 10 6 C 0.000000 7 H 1.075977 0.000000 8 H 1.074344 1.801628 0.000000 9 C 3.147468 4.037243 3.448413 0.000000 10 H 3.448374 4.165416 4.022989 1.074217 0.000000 11 H 4.037277 5.000783 4.165426 1.075971 1.801373 12 C 2.678000 3.480496 2.777798 1.389215 2.127260 13 H 3.201204 4.044184 2.923338 2.121290 3.056360 14 C 2.021709 2.458196 2.393242 2.412172 2.705318 15 H 2.458249 2.632445 2.546919 3.378422 3.756464 16 H 2.392671 2.546177 3.106906 2.705194 2.555567 11 12 13 14 15 11 H 0.000000 12 C 2.130310 0.000000 13 H 2.437762 1.075827 0.000000 14 C 3.378404 1.389180 2.121218 0.000000 15 H 4.251754 2.130295 2.437706 1.075971 0.000000 16 H 3.756369 2.127197 3.056301 1.074218 1.801418 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 0.980114 1.204844 -0.256278 2 1 0 0.826304 1.278223 -1.317003 3 1 0 1.305157 2.123324 0.200317 4 6 0 1.412895 -0.002497 0.277395 5 1 0 1.804628 -0.003515 1.279435 6 6 0 0.975648 -1.207836 -0.257056 7 1 0 1.297757 -2.127978 0.198258 8 1 0 0.820931 -1.279392 -1.317790 9 6 0 -0.975809 1.207717 0.256237 10 1 0 -0.820754 1.279590 1.316772 11 1 0 -1.297987 2.127854 -0.199025 12 6 0 -1.413340 0.002122 -0.277640 13 1 0 -1.806141 0.002366 -1.279194 14 6 0 -0.979604 -1.204451 0.257032 15 1 0 -1.304764 -2.123895 -0.197509 16 1 0 -0.824551 -1.275973 1.317593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907005 4.0298002 2.4700008 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 231.7184331887 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\jd1711\3rd Year Computational\Cope Rearrangement\TS_Opt_sectbv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000545 0.000323 Ang= -0.07 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) = -231.619321723 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.000022524 0.000185501 0.000062077 2 1 -0.000029802 -0.000065699 0.000029674 3 1 0.000009313 0.000015197 0.000013515 4 6 0.000065542 -0.000138118 0.000081142 5 1 -0.000004327 0.000009538 0.000000122 6 6 -0.000049639 0.000217380 0.000086289 7 1 -0.000000791 0.000000095 0.000008205 8 1 0.000005686 -0.000075599 0.000025186 9 6 0.000042319 -0.000103712 -0.000041586 10 1 -0.000011188 -0.000009614 0.000028994 11 1 -0.000006548 0.000028382 -0.000018523 12 6 0.000068338 0.000002352 -0.000158975 13 1 0.000003848 0.000015363 -0.000024067 14 6 -0.000074248 -0.000096355 -0.000099768 15 1 0.000004449 0.000025458 -0.000002910 16 1 -0.000000429 -0.000010169 0.000010626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217380 RMS 0.000066456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121786 RMS 0.000030566 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05668 0.00614 0.01142 0.01332 0.01429 Eigenvalues --- 0.01544 0.01586 0.01654 0.02514 0.02569 Eigenvalues --- 0.02998 0.03126 0.03339 0.03966 0.04841 Eigenvalues --- 0.05023 0.05597 0.05699 0.05786 0.06194 Eigenvalues --- 0.06450 0.06782 0.09025 0.09443 0.13645 Eigenvalues --- 0.13851 0.14299 0.16851 0.31402 0.33842 Eigenvalues --- 0.34680 0.35257 0.36594 0.38874 0.39015 Eigenvalues --- 0.39782 0.39884 0.40380 0.40412 0.42103 Eigenvalues --- 0.48556 0.53381 Eigenvectors required to have negative eigenvalues: R10 R4 D49 D52 D47 1 0.48412 -0.46762 0.16866 0.16325 0.16029 D46 D2 D26 R11 R16 1 0.15620 0.15550 0.15241 0.14516 -0.14444 RFO step: Lambda0=1.793185986D-08 Lambda=-1.45469928D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093123 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03019 -0.00007 0.00000 -0.00021 -0.00021 2.02998 R2 2.03331 0.00000 0.00000 0.00000 0.00000 2.03331 R3 2.62514 0.00002 0.00000 0.00024 0.00024 2.62538 R4 3.82095 -0.00011 0.00000 -0.00276 -0.00276 3.81819 R5 4.81208 -0.00003 0.00000 -0.00239 -0.00239 4.80969 R6 2.03314 -0.00001 0.00000 -0.00009 -0.00009 2.03305 R7 2.62506 0.00008 0.00000 0.00032 0.00032 2.62538 R8 2.03330 0.00000 0.00000 0.00002 0.00002 2.03333 R9 2.03022 -0.00008 0.00000 -0.00027 -0.00027 2.02995 R10 3.82048 -0.00012 0.00000 -0.00239 -0.00239 3.81809 R11 4.81298 -0.00004 0.00000 -0.00452 -0.00452 4.80846 R12 2.02998 0.00001 0.00000 0.00005 0.00005 2.03003 R13 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R14 2.62524 -0.00003 0.00000 -0.00003 -0.00003 2.62520 R15 2.03302 0.00001 0.00000 0.00006 0.00006 2.03307 R16 2.62517 0.00004 0.00000 0.00005 0.00005 2.62522 R17 2.03329 0.00001 0.00000 0.00005 0.00005 2.03334 R18 2.02998 0.00001 0.00000 0.00003 0.00003 2.03001 A1 1.98660 0.00000 0.00000 0.00001 0.00001 1.98661 A2 2.07518 -0.00002 0.00000 -0.00039 -0.00039 2.07479 A3 1.68271 0.00003 0.00000 0.00017 0.00017 1.68287 A4 2.07688 0.00001 0.00000 0.00018 0.00018 2.07707 A5 1.75529 -0.00003 0.00000 -0.00009 -0.00009 1.75520 A6 1.77749 0.00000 0.00000 0.00025 0.00025 1.77774 A7 1.27526 -0.00001 0.00000 -0.00051 -0.00051 1.27475 A8 2.06242 0.00003 0.00000 0.00038 0.00038 2.06279 A9 2.10396 -0.00005 0.00000 -0.00070 -0.00070 2.10326 A10 2.06249 0.00003 0.00000 0.00027 0.00027 2.06275 A11 2.07715 0.00001 0.00000 -0.00033 -0.00033 2.07682 A12 2.07486 -0.00002 0.00000 0.00025 0.00025 2.07511 A13 1.77739 -0.00001 0.00000 0.00044 0.00044 1.77784 A14 1.98663 0.00000 0.00000 -0.00001 -0.00001 1.98662 A15 1.75519 -0.00002 0.00000 0.00005 0.00005 1.75524 A16 1.68293 0.00004 0.00000 -0.00033 -0.00033 1.68259 A17 1.27447 -0.00002 0.00000 0.00082 0.00082 1.27529 A18 1.68174 0.00004 0.00000 0.00163 0.00163 1.68336 A19 1.75546 0.00001 0.00000 -0.00046 -0.00046 1.75500 A20 1.77830 -0.00005 0.00000 -0.00060 -0.00060 1.77770 A21 1.98639 0.00000 0.00000 0.00007 0.00007 1.98645 A22 2.07479 0.00001 0.00000 -0.00022 -0.00022 2.07457 A23 2.07742 -0.00001 0.00000 -0.00013 -0.00013 2.07729 A24 1.21391 -0.00002 0.00000 -0.00007 -0.00007 1.21384 A25 2.06300 -0.00004 0.00000 -0.00029 -0.00029 2.06270 A26 2.10308 0.00008 0.00000 0.00032 0.00032 2.10340 A27 2.06293 -0.00003 0.00000 -0.00031 -0.00031 2.06262 A28 1.77782 -0.00004 0.00000 -0.00003 -0.00003 1.77779 A29 1.75526 0.00001 0.00000 -0.00022 -0.00022 1.75504 A30 1.68237 0.00003 0.00000 0.00083 0.00083 1.68320 A31 2.07745 0.00000 0.00000 -0.00057 -0.00057 2.07688 A32 2.07474 0.00001 0.00000 0.00017 0.00017 2.07491 A33 1.98646 0.00000 0.00000 0.00011 0.00011 1.98657 A34 1.21349 -0.00002 0.00000 0.00061 0.00061 1.21411 D1 -1.45459 0.00002 0.00000 0.00057 0.00057 -1.45402 D2 2.24366 0.00002 0.00000 0.00084 0.00084 2.24450 D3 0.37035 0.00000 0.00000 0.00055 0.00055 0.37090 D4 2.87063 -0.00001 0.00000 0.00031 0.00031 2.87094 D5 -0.62532 0.00002 0.00000 0.00019 0.00019 -0.62513 D6 0.31453 0.00000 0.00000 0.00066 0.00066 0.31519 D7 3.10177 0.00003 0.00000 0.00054 0.00054 3.10231 D8 -1.59312 0.00002 0.00000 0.00053 0.00053 -1.59259 D9 1.19412 0.00006 0.00000 0.00041 0.00041 1.19452 D10 -3.00543 -0.00001 0.00000 -0.00140 -0.00140 -3.00683 D11 -0.98564 0.00000 0.00000 -0.00100 -0.00100 -0.98664 D12 1.16008 -0.00002 0.00000 -0.00152 -0.00152 1.15856 D13 -0.98520 -0.00001 0.00000 -0.00136 -0.00136 -0.98657 D14 1.03459 0.00001 0.00000 -0.00097 -0.00097 1.03363 D15 -3.10288 -0.00002 0.00000 -0.00149 -0.00149 -3.10436 D16 1.15958 0.00000 0.00000 -0.00110 -0.00110 1.15847 D17 -3.10381 0.00001 0.00000 -0.00071 -0.00071 -3.10452 D18 -0.95810 -0.00002 0.00000 -0.00123 -0.00123 -0.95933 D19 -0.80576 0.00002 0.00000 -0.00071 -0.00071 -0.80647 D20 -3.10261 -0.00003 0.00000 0.00042 0.00042 -3.10219 D21 0.62450 -0.00002 0.00000 0.00059 0.00059 0.62509 D22 -1.19503 -0.00005 0.00000 0.00063 0.00063 -1.19440 D23 -0.31538 0.00001 0.00000 0.00032 0.00032 -0.31507 D24 -2.87146 0.00001 0.00000 0.00049 0.00049 -2.87097 D25 1.59219 -0.00002 0.00000 0.00053 0.00053 1.59272 D26 -2.24410 -0.00001 0.00000 -0.00021 -0.00021 -2.24432 D27 1.45409 -0.00001 0.00000 0.00006 0.00006 1.45415 D28 -0.37086 -0.00001 0.00000 0.00017 0.00017 -0.37068 D29 0.95986 0.00000 0.00000 -0.00083 -0.00083 0.95903 D30 3.10536 -0.00001 0.00000 -0.00154 -0.00154 3.10382 D31 -1.15783 -0.00001 0.00000 -0.00126 -0.00126 -1.15909 D32 3.10486 0.00000 0.00000 -0.00101 -0.00101 3.10385 D33 -1.03283 -0.00001 0.00000 -0.00172 -0.00172 -1.03455 D34 0.98717 -0.00001 0.00000 -0.00145 -0.00145 0.98572 D35 -1.15802 0.00000 0.00000 -0.00110 -0.00110 -1.15912 D36 0.98747 -0.00001 0.00000 -0.00181 -0.00181 0.98566 D37 3.00747 0.00000 0.00000 -0.00154 -0.00154 3.00593 D38 0.80713 -0.00002 0.00000 -0.00134 -0.00134 0.80579 D39 0.38224 -0.00001 0.00000 0.00043 0.00043 0.38267 D40 2.16005 0.00004 0.00000 0.00206 0.00206 2.16211 D41 -1.53903 0.00005 0.00000 0.00150 0.00150 -1.53753 D42 -1.59383 0.00001 0.00000 0.00160 0.00160 -1.59222 D43 1.19397 0.00003 0.00000 0.00064 0.00064 1.19461 D44 2.87072 0.00000 0.00000 0.00010 0.00010 2.87082 D45 -0.62467 0.00002 0.00000 -0.00086 -0.00086 -0.62553 D46 0.31479 -0.00001 0.00000 0.00060 0.00060 0.31539 D47 3.10259 0.00001 0.00000 -0.00037 -0.00037 3.10222 D48 -1.19468 -0.00004 0.00000 0.00019 0.00019 -1.19449 D49 -3.10274 -0.00003 0.00000 0.00072 0.00072 -3.10202 D50 0.62440 -0.00003 0.00000 0.00122 0.00122 0.62563 D51 1.59313 -0.00002 0.00000 -0.00077 -0.00077 1.59237 D52 -0.31493 -0.00001 0.00000 -0.00024 -0.00024 -0.31517 D53 -2.87097 -0.00001 0.00000 0.00026 0.00026 -2.87071 D54 -0.38272 0.00001 0.00000 0.00023 0.00023 -0.38248 D55 1.53785 -0.00003 0.00000 -0.00018 -0.00018 1.53767 D56 -2.16116 -0.00003 0.00000 -0.00062 -0.00062 -2.16179 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003358 0.001800 NO RMS Displacement 0.000931 0.001200 YES Predicted change in Energy=-7.183883D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600045 -0.023789 0.269893 2 1 0 0.625574 1.035252 0.091784 3 1 0 1.541531 -0.516009 0.099412 4 6 0 -0.577642 -0.717708 0.021575 5 1 0 -0.531087 -1.790499 -0.044702 6 6 0 -1.810121 -0.128753 0.275070 7 1 0 -2.705828 -0.701236 0.108556 8 1 0 -1.928695 0.924000 0.097410 9 6 0 0.599527 0.086316 2.287391 10 1 0 0.717607 -0.966421 2.465725 11 1 0 1.495542 0.658359 2.453781 12 6 0 -0.632851 0.675322 2.540744 13 1 0 -0.679348 1.748152 2.606641 14 6 0 -1.810596 -0.018355 2.292496 15 1 0 -2.751904 0.474323 2.462732 16 1 0 -1.836587 -1.077317 2.471111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074218 0.000000 3 H 1.075984 1.801513 0.000000 4 C 1.389292 2.127328 2.130173 0.000000 5 H 2.121248 3.056364 2.437384 1.075845 0.000000 6 C 2.412456 2.705755 3.378520 1.389291 2.121222 7 H 3.378425 3.756848 4.251406 2.130026 2.437105 8 H 2.706027 2.556697 3.757140 2.127510 3.056471 9 C 2.020500 2.392038 2.457116 2.676958 3.199903 10 H 2.392499 3.106567 2.545812 2.777301 2.922428 11 H 2.456950 2.545176 2.631408 3.479551 4.043086 12 C 2.676855 2.776794 3.479556 2.879200 3.574236 13 H 3.199533 2.921566 4.042886 3.573986 4.424212 14 C 3.146767 3.447919 4.036587 2.677004 3.200021 15 H 4.036362 4.164539 4.999962 3.479597 4.043349 16 H 3.448544 4.023230 4.165538 2.777497 2.922718 6 7 8 9 10 6 C 0.000000 7 H 1.075989 0.000000 8 H 1.074203 1.801513 0.000000 9 C 3.146759 4.036450 3.448136 0.000000 10 H 3.448197 4.164910 4.023124 1.074244 0.000000 11 H 4.036550 5.000008 4.165147 1.075994 1.801453 12 C 2.676897 3.479609 2.776857 1.389199 2.127131 13 H 3.199632 4.043086 2.921701 2.121118 3.056182 14 C 2.020445 2.457104 2.391733 2.412400 2.705670 15 H 2.456933 2.631769 2.544530 3.378369 3.756761 16 H 2.392294 2.545326 3.106157 2.706002 2.556606 11 12 13 14 15 11 H 0.000000 12 C 2.130237 0.000000 13 H 2.437450 1.075856 0.000000 14 C 3.378536 1.389208 2.121074 0.000000 15 H 4.251440 2.129993 2.436972 1.075998 0.000000 16 H 3.757121 2.127339 3.056279 1.074234 1.801516 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 0.977148 1.206152 -0.256815 2 1 0 0.822615 1.278057 -1.317424 3 1 0 1.300882 2.125702 0.198559 4 6 0 1.412663 -0.000072 0.277492 5 1 0 1.804851 -0.000055 1.279306 6 6 0 0.976975 -1.206304 -0.256653 7 1 0 1.300634 -2.125704 0.199091 8 1 0 0.822303 -1.278640 -1.317198 9 6 0 -0.976984 1.206271 0.256785 10 1 0 -0.822964 1.278113 1.317500 11 1 0 -1.300386 2.125960 -0.198566 12 6 0 -1.412551 0.000141 -0.277449 13 1 0 -1.804389 0.000186 -1.279412 14 6 0 -0.977179 -1.206129 0.256648 15 1 0 -1.300817 -2.125480 -0.199229 16 1 0 -0.823157 -1.278493 1.317318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906307 4.0335354 2.4714387 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 231.7571571250 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\jd1711\3rd Year Computational\Cope Rearrangement\TS_Opt_sectbv2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000029 -0.000791 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322355 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034852 -0.000012218 0.000023494 2 1 0.000003318 0.000011386 -0.000015720 3 1 0.000004399 0.000004158 -0.000014407 4 6 0.000007107 0.000038647 0.000039957 5 1 0.000000003 -0.000003423 0.000005864 6 6 0.000016494 -0.000038269 0.000028675 7 1 -0.000015824 0.000020003 -0.000010025 8 1 0.000017583 0.000013693 -0.000044898 9 6 0.000042219 -0.000088647 0.000005546 10 1 0.000012600 -0.000009568 -0.000027907 11 1 -0.000017033 0.000011048 0.000022122 12 6 0.000003699 0.000118605 -0.000029138 13 1 0.000002130 0.000006692 -0.000004655 14 6 -0.000044313 -0.000045479 0.000009653 15 1 -0.000003930 -0.000019724 0.000017269 16 1 0.000006400 -0.000006902 -0.000005831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118605 RMS 0.000029969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053921 RMS 0.000012398 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05668 0.00683 0.01259 0.01321 0.01434 Eigenvalues --- 0.01553 0.01596 0.01674 0.02512 0.02581 Eigenvalues --- 0.03029 0.03140 0.03364 0.03954 0.04836 Eigenvalues --- 0.05023 0.05605 0.05697 0.05791 0.06197 Eigenvalues --- 0.06436 0.06752 0.09006 0.09096 0.13642 Eigenvalues --- 0.13847 0.14260 0.16940 0.31398 0.33832 Eigenvalues --- 0.34678 0.35280 0.36594 0.38876 0.39015 Eigenvalues --- 0.39782 0.39884 0.40380 0.40414 0.42148 Eigenvalues --- 0.48555 0.53360 Eigenvectors required to have negative eigenvalues: R10 R4 D49 D52 D47 1 0.48216 -0.46975 0.16866 0.16295 0.16066 D46 D2 D26 R14 R16 1 0.15678 0.15494 0.15275 0.14422 -0.14349 RFO step: Lambda0=2.409716593D-10 Lambda=-1.76616303D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017024 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R2 2.03331 0.00000 0.00000 0.00001 0.00001 2.03333 R3 2.62538 -0.00003 0.00000 -0.00006 -0.00006 2.62532 R4 3.81819 -0.00002 0.00000 -0.00007 -0.00007 3.81812 R5 4.80969 0.00001 0.00000 0.00045 0.00045 4.81014 R6 2.03305 0.00000 0.00000 0.00001 0.00001 2.03307 R7 2.62538 -0.00002 0.00000 -0.00007 -0.00007 2.62531 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.02995 0.00001 0.00000 0.00006 0.00006 2.03001 R10 3.81809 -0.00002 0.00000 -0.00005 -0.00005 3.81804 R11 4.80846 0.00002 0.00000 0.00113 0.00113 4.80959 R12 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R13 2.03333 -0.00001 0.00000 -0.00002 -0.00002 2.03331 R14 2.62520 0.00005 0.00000 0.00013 0.00013 2.62534 R15 2.03307 0.00001 0.00000 -0.00001 -0.00001 2.03307 R16 2.62522 0.00005 0.00000 0.00010 0.00010 2.62532 R17 2.03334 -0.00001 0.00000 -0.00003 -0.00003 2.03331 R18 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 A1 1.98661 0.00000 0.00000 -0.00012 -0.00012 1.98649 A2 2.07479 0.00000 0.00000 0.00005 0.00005 2.07484 A3 1.68287 0.00001 0.00000 0.00016 0.00016 1.68303 A4 2.07707 0.00000 0.00000 -0.00001 -0.00001 2.07705 A5 1.75520 0.00000 0.00000 0.00012 0.00012 1.75532 A6 1.77774 0.00000 0.00000 -0.00012 -0.00012 1.77763 A7 1.27475 -0.00001 0.00000 -0.00011 -0.00011 1.27465 A8 2.06279 -0.00001 0.00000 -0.00005 -0.00005 2.06274 A9 2.10326 0.00002 0.00000 0.00003 0.00003 2.10328 A10 2.06275 -0.00001 0.00000 0.00001 0.00001 2.06277 A11 2.07682 0.00001 0.00000 0.00019 0.00019 2.07701 A12 2.07511 -0.00001 0.00000 -0.00030 -0.00030 2.07481 A13 1.77784 0.00000 0.00000 -0.00006 -0.00006 1.77778 A14 1.98662 -0.00001 0.00000 -0.00014 -0.00014 1.98648 A15 1.75524 0.00000 0.00000 0.00002 0.00002 1.75526 A16 1.68259 0.00001 0.00000 0.00048 0.00048 1.68307 A17 1.27529 -0.00002 0.00000 -0.00053 -0.00053 1.27476 A18 1.68336 -0.00001 0.00000 -0.00035 -0.00035 1.68301 A19 1.75500 0.00001 0.00000 0.00017 0.00017 1.75517 A20 1.77770 -0.00001 0.00000 -0.00005 -0.00005 1.77766 A21 1.98645 0.00000 0.00000 0.00007 0.00007 1.98652 A22 2.07457 0.00002 0.00000 0.00031 0.00031 2.07488 A23 2.07729 -0.00002 0.00000 -0.00024 -0.00024 2.07705 A24 1.21384 0.00000 0.00000 -0.00009 -0.00009 1.21376 A25 2.06270 0.00001 0.00000 0.00004 0.00004 2.06275 A26 2.10340 -0.00003 0.00000 -0.00016 -0.00016 2.10324 A27 2.06262 0.00002 0.00000 0.00015 0.00015 2.06277 A28 1.77779 -0.00001 0.00000 -0.00006 -0.00006 1.77773 A29 1.75504 0.00000 0.00000 0.00001 0.00001 1.75505 A30 1.68320 0.00000 0.00000 -0.00008 -0.00008 1.68312 A31 2.07688 0.00000 0.00000 0.00015 0.00015 2.07702 A32 2.07491 0.00000 0.00000 -0.00006 -0.00006 2.07486 A33 1.98657 0.00000 0.00000 -0.00002 -0.00002 1.98655 A34 1.21411 0.00000 0.00000 -0.00011 -0.00011 1.21400 D1 -1.45402 -0.00001 0.00000 -0.00024 -0.00024 -1.45427 D2 2.24450 0.00000 0.00000 -0.00009 -0.00009 2.24441 D3 0.37090 0.00000 0.00000 -0.00007 -0.00007 0.37084 D4 2.87094 0.00000 0.00000 0.00008 0.00008 2.87102 D5 -0.62513 0.00001 0.00000 0.00006 0.00006 -0.62507 D6 0.31519 0.00001 0.00000 0.00028 0.00028 0.31547 D7 3.10231 0.00001 0.00000 0.00025 0.00025 3.10256 D8 -1.59259 0.00001 0.00000 0.00022 0.00022 -1.59238 D9 1.19452 0.00002 0.00000 0.00019 0.00019 1.19472 D10 -3.00683 0.00001 0.00000 0.00008 0.00008 -3.00675 D11 -0.98664 0.00001 0.00000 0.00010 0.00010 -0.98654 D12 1.15856 -0.00001 0.00000 -0.00012 -0.00012 1.15844 D13 -0.98657 0.00000 0.00000 0.00003 0.00003 -0.98654 D14 1.03363 0.00001 0.00000 0.00004 0.00004 1.03367 D15 -3.10436 -0.00001 0.00000 -0.00017 -0.00017 -3.10454 D16 1.15847 0.00000 0.00000 0.00001 0.00002 1.15849 D17 -3.10452 0.00000 0.00000 0.00003 0.00003 -3.10449 D18 -0.95933 -0.00001 0.00000 -0.00018 -0.00018 -0.95951 D19 -0.80647 0.00001 0.00000 0.00017 0.00017 -0.80630 D20 -3.10219 -0.00001 0.00000 -0.00023 -0.00023 -3.10242 D21 0.62509 0.00000 0.00000 0.00027 0.00027 0.62536 D22 -1.19440 -0.00001 0.00000 -0.00016 -0.00016 -1.19456 D23 -0.31507 0.00000 0.00000 -0.00026 -0.00026 -0.31533 D24 -2.87097 0.00001 0.00000 0.00024 0.00024 -2.87074 D25 1.59272 0.00000 0.00000 -0.00019 -0.00019 1.59253 D26 -2.24432 0.00000 0.00000 -0.00021 -0.00021 -2.24452 D27 1.45415 0.00000 0.00000 0.00016 0.00016 1.45431 D28 -0.37068 0.00000 0.00000 -0.00007 -0.00007 -0.37075 D29 0.95903 0.00000 0.00000 0.00008 0.00008 0.95911 D30 3.10382 0.00000 0.00000 0.00022 0.00022 3.10403 D31 -1.15909 0.00000 0.00000 0.00017 0.00017 -1.15892 D32 3.10385 0.00001 0.00000 0.00027 0.00027 3.10411 D33 -1.03455 0.00001 0.00000 0.00041 0.00041 -1.03414 D34 0.98572 0.00001 0.00000 0.00037 0.00037 0.98609 D35 -1.15912 0.00001 0.00000 0.00025 0.00025 -1.15887 D36 0.98566 0.00001 0.00000 0.00040 0.00040 0.98606 D37 3.00593 0.00001 0.00000 0.00035 0.00035 3.00629 D38 0.80579 0.00000 0.00000 0.00017 0.00017 0.80595 D39 0.38267 0.00000 0.00000 -0.00005 -0.00005 0.38262 D40 2.16211 -0.00001 0.00000 -0.00034 -0.00034 2.16177 D41 -1.53753 0.00001 0.00000 -0.00001 -0.00001 -1.53753 D42 -1.59222 0.00000 0.00000 0.00007 0.00007 -1.59215 D43 1.19461 0.00001 0.00000 0.00019 0.00019 1.19480 D44 2.87082 0.00001 0.00000 0.00041 0.00041 2.87123 D45 -0.62553 0.00002 0.00000 0.00053 0.00053 -0.62500 D46 0.31539 0.00000 0.00000 0.00015 0.00015 0.31553 D47 3.10222 0.00001 0.00000 0.00027 0.00027 3.10249 D48 -1.19449 -0.00001 0.00000 -0.00012 -0.00012 -1.19461 D49 -3.10202 0.00000 0.00000 -0.00016 -0.00016 -3.10218 D50 0.62563 -0.00001 0.00000 -0.00027 -0.00027 0.62536 D51 1.59237 0.00000 0.00000 -0.00002 -0.00002 1.59234 D52 -0.31517 0.00000 0.00000 -0.00006 -0.00006 -0.31523 D53 -2.87071 0.00000 0.00000 -0.00017 -0.00017 -2.87088 D54 -0.38248 0.00000 0.00000 -0.00002 -0.00002 -0.38250 D55 1.53767 -0.00001 0.00000 -0.00002 -0.00002 1.53765 D56 -2.16179 0.00000 0.00000 0.00007 0.00007 -2.16171 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000817 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-8.818778D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(2,11) 2.5452 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R11 R(8,15) 2.5445 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,11) 1.076 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3892 -DE/DX = 0.0001 ! ! R15 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3892 -DE/DX = 0.0001 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8243 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8769 -DE/DX = 0.0 ! ! A3 A(2,1,9) 96.4214 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0071 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5656 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8572 -DE/DX = 0.0 ! ! A7 A(1,2,11) 73.038 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.1894 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.5078 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.187 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.9929 -DE/DX = 0.0 ! ! A12 A(4,6,8) 118.895 -DE/DX = 0.0 ! ! A13 A(4,6,14) 101.8625 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.825 -DE/DX = 0.0 ! ! A15 A(7,6,14) 100.5678 -DE/DX = 0.0 ! ! A16 A(8,6,14) 96.4056 -DE/DX = 0.0 ! ! A17 A(6,8,15) 73.0688 -DE/DX = 0.0 ! ! A18 A(1,9,10) 96.4497 -DE/DX = 0.0 ! ! A19 A(1,9,11) 100.5542 -DE/DX = 0.0 ! ! A20 A(1,9,12) 101.855 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8155 -DE/DX = 0.0 ! ! A22 A(10,9,12) 118.8643 -DE/DX = 0.0 ! ! A23 A(11,9,12) 119.0201 -DE/DX = 0.0 ! ! A24 A(2,11,9) 69.5482 -DE/DX = 0.0 ! ! A25 A(9,12,13) 118.1842 -DE/DX = 0.0 ! ! A26 A(9,12,14) 120.5159 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.1794 -DE/DX = 0.0 ! ! A28 A(6,14,12) 101.8596 -DE/DX = 0.0 ! ! A29 A(6,14,15) 100.5562 -DE/DX = 0.0 ! ! A30 A(6,14,16) 96.4402 -DE/DX = 0.0 ! ! A31 A(12,14,15) 118.9962 -DE/DX = 0.0 ! ! A32 A(12,14,16) 118.8838 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8221 -DE/DX = 0.0 ! ! A34 A(8,15,14) 69.5632 -DE/DX = 0.0 ! ! D1 D(3,1,2,11) -83.3093 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 128.6006 -DE/DX = 0.0 ! ! D3 D(9,1,2,11) 21.2511 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 164.4928 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -35.8172 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 18.059 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 177.7491 -DE/DX = 0.0 ! ! D8 D(9,1,4,5) -91.2489 -DE/DX = 0.0 ! ! D9 D(9,1,4,6) 68.4412 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -172.2786 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -56.5302 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 66.3805 -DE/DX = 0.0 ! ! D13 D(3,1,9,10) -56.526 -DE/DX = 0.0 ! ! D14 D(3,1,9,11) 59.2224 -DE/DX = 0.0 ! ! D15 D(3,1,9,12) -177.867 -DE/DX = 0.0 ! ! D16 D(4,1,9,10) 66.3755 -DE/DX = 0.0 ! ! D17 D(4,1,9,11) -177.8761 -DE/DX = 0.0 ! ! D18 D(4,1,9,12) -54.9654 -DE/DX = 0.0 ! ! D19 D(1,2,11,9) -46.2074 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) -177.7426 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) 35.8148 -DE/DX = 0.0 ! ! D22 D(1,4,6,14) -68.4344 -DE/DX = 0.0 ! ! D23 D(5,4,6,7) -18.0521 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) -164.4946 -DE/DX = 0.0 ! ! D25 D(5,4,6,14) 91.2562 -DE/DX = 0.0 ! ! D26 D(4,6,8,15) -128.59 -DE/DX = 0.0 ! ! D27 D(7,6,8,15) 83.3168 -DE/DX = 0.0 ! ! D28 D(14,6,8,15) -21.2386 -DE/DX = 0.0 ! ! D29 D(4,6,14,12) 54.9484 -DE/DX = 0.0 ! ! D30 D(4,6,14,15) 177.8355 -DE/DX = 0.0 ! ! D31 D(4,6,14,16) -66.4113 -DE/DX = 0.0 ! ! D32 D(7,6,14,12) 177.8373 -DE/DX = 0.0 ! ! D33 D(7,6,14,15) -59.2755 -DE/DX = 0.0 ! ! D34 D(7,6,14,16) 56.4777 -DE/DX = 0.0 ! ! D35 D(8,6,14,12) -66.413 -DE/DX = 0.0 ! ! D36 D(8,6,14,15) 56.4742 -DE/DX = 0.0 ! ! D37 D(8,6,14,16) 172.2274 -DE/DX = 0.0 ! ! D38 D(6,8,15,14) 46.1682 -DE/DX = 0.0 ! ! D39 D(1,9,11,2) 21.9255 -DE/DX = 0.0 ! ! D40 D(10,9,11,2) 123.88 -DE/DX = 0.0 ! ! D41 D(12,9,11,2) -88.0938 -DE/DX = 0.0 ! ! D42 D(1,9,12,13) -91.2277 -DE/DX = 0.0 ! ! D43 D(1,9,12,14) 68.4461 -DE/DX = 0.0 ! ! D44 D(10,9,12,13) 164.4859 -DE/DX = 0.0 ! ! D45 D(10,9,12,14) -35.8403 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 18.0703 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 177.7441 -DE/DX = 0.0 ! ! D48 D(9,12,14,6) -68.439 -DE/DX = 0.0 ! ! D49 D(9,12,14,15) -177.7326 -DE/DX = 0.0 ! ! D50 D(9,12,14,16) 35.8459 -DE/DX = 0.0 ! ! D51 D(13,12,14,6) 91.2358 -DE/DX = 0.0 ! ! D52 D(13,12,14,15) -18.0578 -DE/DX = 0.0 ! ! D53 D(13,12,14,16) -164.4794 -DE/DX = 0.0 ! ! D54 D(6,14,15,8) -21.9146 -DE/DX = 0.0 ! ! D55 D(12,14,15,8) 88.1021 -DE/DX = 0.0 ! ! D56 D(16,14,15,8) -123.8612 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600045 -0.023789 0.269893 2 1 0 0.625574 1.035252 0.091784 3 1 0 1.541531 -0.516009 0.099412 4 6 0 -0.577642 -0.717708 0.021575 5 1 0 -0.531087 -1.790499 -0.044702 6 6 0 -1.810121 -0.128753 0.275070 7 1 0 -2.705828 -0.701236 0.108556 8 1 0 -1.928695 0.924000 0.097410 9 6 0 0.599527 0.086316 2.287391 10 1 0 0.717607 -0.966421 2.465725 11 1 0 1.495542 0.658359 2.453781 12 6 0 -0.632851 0.675322 2.540744 13 1 0 -0.679348 1.748152 2.606641 14 6 0 -1.810596 -0.018355 2.292496 15 1 0 -2.751904 0.474323 2.462732 16 1 0 -1.836587 -1.077317 2.471111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074218 0.000000 3 H 1.075984 1.801513 0.000000 4 C 1.389292 2.127328 2.130173 0.000000 5 H 2.121248 3.056364 2.437384 1.075845 0.000000 6 C 2.412456 2.705755 3.378520 1.389291 2.121222 7 H 3.378425 3.756848 4.251406 2.130026 2.437105 8 H 2.706027 2.556697 3.757140 2.127510 3.056471 9 C 2.020500 2.392038 2.457116 2.676958 3.199903 10 H 2.392499 3.106567 2.545812 2.777301 2.922428 11 H 2.456950 2.545176 2.631408 3.479551 4.043086 12 C 2.676855 2.776794 3.479556 2.879200 3.574236 13 H 3.199533 2.921566 4.042886 3.573986 4.424212 14 C 3.146767 3.447919 4.036587 2.677004 3.200021 15 H 4.036362 4.164539 4.999962 3.479597 4.043349 16 H 3.448544 4.023230 4.165538 2.777497 2.922718 6 7 8 9 10 6 C 0.000000 7 H 1.075989 0.000000 8 H 1.074203 1.801513 0.000000 9 C 3.146759 4.036450 3.448136 0.000000 10 H 3.448197 4.164910 4.023124 1.074244 0.000000 11 H 4.036550 5.000008 4.165147 1.075994 1.801453 12 C 2.676897 3.479609 2.776857 1.389199 2.127131 13 H 3.199632 4.043086 2.921701 2.121118 3.056182 14 C 2.020445 2.457104 2.391733 2.412400 2.705670 15 H 2.456933 2.631769 2.544530 3.378369 3.756761 16 H 2.392294 2.545326 3.106157 2.706002 2.556606 11 12 13 14 15 11 H 0.000000 12 C 2.130237 0.000000 13 H 2.437450 1.075856 0.000000 14 C 3.378536 1.389208 2.121074 0.000000 15 H 4.251440 2.129993 2.436972 1.075998 0.000000 16 H 3.757121 2.127339 3.056279 1.074234 1.801516 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 0.977148 1.206152 -0.256815 2 1 0 0.822615 1.278057 -1.317424 3 1 0 1.300882 2.125702 0.198559 4 6 0 1.412663 -0.000072 0.277492 5 1 0 1.804851 -0.000055 1.279306 6 6 0 0.976975 -1.206304 -0.256653 7 1 0 1.300634 -2.125704 0.199091 8 1 0 0.822303 -1.278640 -1.317198 9 6 0 -0.976984 1.206271 0.256785 10 1 0 -0.822964 1.278113 1.317500 11 1 0 -1.300386 2.125960 -0.198566 12 6 0 -1.412551 0.000141 -0.277449 13 1 0 -1.804389 0.000186 -1.279412 14 6 0 -0.977179 -1.206129 0.256648 15 1 0 -1.300817 -2.125480 -0.199229 16 1 0 -0.823157 -1.278493 1.317318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906307 4.0335354 2.4714387 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10053 -1.03226 -0.95524 -0.87204 Alpha occ. eigenvalues -- -0.76462 -0.74763 -0.65470 -0.63083 -0.60685 Alpha occ. eigenvalues -- -0.57225 -0.52887 -0.50793 -0.50753 -0.50300 Alpha occ. eigenvalues -- -0.47897 -0.33710 -0.28107 Alpha virt. eigenvalues -- 0.14414 0.20675 0.28000 0.28796 0.30969 Alpha virt. eigenvalues -- 0.32788 0.33098 0.34114 0.37753 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41870 0.53028 0.53984 Alpha virt. eigenvalues -- 0.57308 0.57361 0.88002 0.88838 0.89374 Alpha virt. eigenvalues -- 0.93599 0.97946 0.98264 1.06955 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12134 1.14692 1.20028 Alpha virt. eigenvalues -- 1.26118 1.28954 1.29579 1.31542 1.33176 Alpha virt. eigenvalues -- 1.34295 1.38373 1.40629 1.41959 1.43378 Alpha virt. eigenvalues -- 1.45968 1.48840 1.61273 1.62736 1.67688 Alpha virt. eigenvalues -- 1.77730 1.95841 2.00046 2.28260 2.30794 Alpha virt. eigenvalues -- 2.75395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373093 0.397082 0.387637 0.438430 -0.042378 -0.112807 2 H 0.397082 0.474372 -0.024072 -0.049723 0.002274 0.000558 3 H 0.387637 -0.024072 0.471757 -0.044481 -0.002378 0.003385 4 C 0.438430 -0.049723 -0.044481 5.303616 0.407699 0.438459 5 H -0.042378 0.002274 -0.002378 0.407699 0.468717 -0.042383 6 C -0.112807 0.000558 0.003385 0.438459 -0.042383 5.373119 7 H 0.003386 -0.000042 -0.000062 -0.044508 -0.002380 0.387641 8 H 0.000560 0.001852 -0.000042 -0.049685 0.002272 0.397082 9 C 0.093342 -0.021014 -0.010550 -0.055770 0.000217 -0.018459 10 H -0.020983 0.000959 -0.000562 -0.006382 0.000397 0.000460 11 H -0.010564 -0.000564 -0.000292 0.001084 -0.000016 0.000187 12 C -0.055800 -0.006390 0.001084 -0.052633 0.000009 -0.055796 13 H 0.000217 0.000398 -0.000016 0.000009 0.000004 0.000218 14 C -0.018460 0.000461 0.000187 -0.055767 0.000218 0.093316 15 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010564 16 H 0.000460 -0.000005 -0.000011 -0.006381 0.000396 -0.020995 7 8 9 10 11 12 1 C 0.003386 0.000560 0.093342 -0.020983 -0.010564 -0.055800 2 H -0.000042 0.001852 -0.021014 0.000959 -0.000564 -0.006390 3 H -0.000062 -0.000042 -0.010550 -0.000562 -0.000292 0.001084 4 C -0.044508 -0.049685 -0.055770 -0.006382 0.001084 -0.052633 5 H -0.002380 0.002272 0.000217 0.000397 -0.000016 0.000009 6 C 0.387641 0.397082 -0.018459 0.000460 0.000187 -0.055796 7 H 0.471790 -0.024071 0.000187 -0.000011 0.000000 0.001085 8 H -0.024071 0.474331 0.000461 -0.000005 -0.000011 -0.006390 9 C 0.000187 0.000461 5.373117 0.397075 0.387641 0.438427 10 H -0.000011 -0.000005 0.397075 0.474422 -0.024080 -0.049757 11 H 0.000000 -0.000011 0.387641 -0.024080 0.471758 -0.044465 12 C 0.001085 -0.006390 0.438427 -0.049757 -0.044465 5.303721 13 H -0.000016 0.000398 -0.042398 0.002277 -0.002380 0.407698 14 C -0.010549 -0.021031 -0.112824 0.000555 0.003384 0.438457 15 H -0.000292 -0.000565 0.003387 -0.000042 -0.000062 -0.044511 16 H -0.000564 0.000959 0.000557 0.001855 -0.000042 -0.049714 13 14 15 16 1 C 0.000217 -0.018460 0.000187 0.000460 2 H 0.000398 0.000461 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000009 -0.055767 0.001084 -0.006381 5 H 0.000004 0.000218 -0.000016 0.000396 6 C 0.000218 0.093316 -0.010564 -0.020995 7 H -0.000016 -0.010549 -0.000292 -0.000564 8 H 0.000398 -0.021031 -0.000565 0.000959 9 C -0.042398 -0.112824 0.003387 0.000557 10 H 0.002277 0.000555 -0.000042 0.001855 11 H -0.002380 0.003384 -0.000062 -0.000042 12 C 0.407698 0.438457 -0.044511 -0.049714 13 H 0.468799 -0.042406 -0.002383 0.002275 14 C -0.042406 5.373159 0.387646 0.397075 15 H -0.002383 0.387646 0.471804 -0.024073 16 H 0.002275 0.397075 -0.024073 0.474363 Mulliken charges: 1 1 C -0.433404 2 H 0.223865 3 H 0.218416 4 C -0.225051 5 H 0.207346 6 C -0.433421 7 H 0.218405 8 H 0.223885 9 C -0.433396 10 H 0.223823 11 H 0.218422 12 C -0.225025 13 H 0.207307 14 C -0.433422 15 H 0.218409 16 H 0.223843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008877 4 C -0.017705 6 C 0.008869 9 C 0.008848 12 C -0.017719 14 C 0.008830 Electronic spatial extent (au): = 569.9110 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= -44.3753 YY= -35.6414 ZZ= -36.8770 XY= 0.0007 XZ= 2.0269 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4108 YY= 3.3232 ZZ= 2.0876 XY= 0.0007 XZ= 2.0269 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0037 YYY= 0.0047 ZZZ= 0.0004 XYY= -0.0001 XXY= 0.0011 XXZ= 0.0055 XZZ= -0.0017 YZZ= -0.0023 YYZ= -0.0012 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6734 YYYY= -308.2478 ZZZZ= -86.4837 XXXY= 0.0049 XXXZ= 13.2461 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 2.6545 ZZZY= -0.0004 XXYY= -111.4997 XXZZ= -73.4665 YYZZ= -68.8201 XXYZ= -0.0001 YYXZ= 4.0297 ZZXY= 0.0009 N-N= 2.317571571250D+02 E-N=-1.001855205280D+03 KE= 2.312269462565D+02 1|1| IMPERIAL COLLEGE-CHWS-122|FTS|RHF|3-21G|C6H10|JD1711|17-Mar-2014| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,0.6000448086,-0.0237892189,0.26989347|H,0.625573541 9,1.035252224,0.0917842039|H,1.5415311806,-0.5160088588,0.0994115779|C ,-0.5776424077,-0.7177075207,0.0215745825|H,-0.5310866981,-1.790499333 4,-0.0447020628|C,-1.8101210172,-0.1287533933,0.275069822|H,-2.7058275 644,-0.7012355547,0.1085556527|H,-1.9286953821,0.9240001693,0.09740961 71|C,0.5995266962,0.0863156368,2.2873906917|H,0.7176072575,-0.96642077 65,2.4657246137|H,1.495542182,0.6583586463,2.4537805744|C,-0.632851488 5,0.675322479,2.5407437375|H,-0.6793484217,1.7481517557,2.6066406342|C ,-1.810596135,-0.0183553286,2.292496121|H,-2.7519035454,0.4743229086,2 .4627321207|H,-1.8365872465,-1.0773167949,2.4711113434||Version=EM64W- G09RevD.01|State=1-A|HF=-231.6193224|RMSD=8.329e-009|RMSF=2.997e-005|D ipole=0.0000466,-0.0000157,-0.0000229|Quadrupole=2.4696714,1.9086828,- 4.3783542,0.0234726,0.0029174,-0.402749|PG=C01 [X(C6H10)]||@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 15:15:28 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\jd1711\3rd Year Computational\Cope Rearrangement\TS_Opt_sectbv2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6000448086,-0.0237892189,0.26989347 H,0,0.6255735419,1.035252224,0.0917842039 H,0,1.5415311806,-0.5160088588,0.0994115779 C,0,-0.5776424077,-0.7177075207,0.0215745825 H,0,-0.5310866981,-1.7904993334,-0.0447020628 C,0,-1.8101210172,-0.1287533933,0.275069822 H,0,-2.7058275644,-0.7012355547,0.1085556527 H,0,-1.9286953821,0.9240001693,0.0974096171 C,0,0.5995266962,0.0863156368,2.2873906917 H,0,0.7176072575,-0.9664207765,2.4657246137 H,0,1.495542182,0.6583586463,2.4537805744 C,0,-0.6328514885,0.675322479,2.5407437375 H,0,-0.6793484217,1.7481517557,2.6066406342 C,0,-1.810596135,-0.0183553286,2.292496121 H,0,-2.7519035454,0.4743229086,2.4627321207 H,0,-1.8365872465,-1.0773167949,2.4711113434 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.5452 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R11 R(8,15) 2.5445 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8769 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 96.4214 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0071 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 100.5656 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8572 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 73.038 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 118.1894 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.5078 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.187 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.9929 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 118.895 calculate D2E/DX2 analytically ! ! A13 A(4,6,14) 101.8625 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.825 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 100.5678 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 96.4056 calculate D2E/DX2 analytically ! ! A17 A(6,8,15) 73.0688 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 96.4497 calculate D2E/DX2 analytically ! ! A19 A(1,9,11) 100.5542 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 101.855 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 113.8155 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 118.8643 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 119.0201 calculate D2E/DX2 analytically ! ! A24 A(2,11,9) 69.5482 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 118.1842 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 120.5159 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 118.1794 calculate D2E/DX2 analytically ! ! A28 A(6,14,12) 101.8596 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 100.5562 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 96.4402 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 118.9962 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 118.8838 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.8221 calculate D2E/DX2 analytically ! ! A34 A(8,15,14) 69.5632 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) -83.3093 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 128.6006 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,11) 21.2511 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 164.4928 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -35.8172 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 18.059 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 177.7491 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,5) -91.2489 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,6) 68.4412 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -172.2786 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) -56.5302 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) 66.3805 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,10) -56.526 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,11) 59.2224 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,12) -177.867 calculate D2E/DX2 analytically ! ! D16 D(4,1,9,10) 66.3755 calculate D2E/DX2 analytically ! ! D17 D(4,1,9,11) -177.8761 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,12) -54.9654 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,9) -46.2074 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) -177.7426 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) 35.8148 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,14) -68.4344 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) -18.0521 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) -164.4946 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,14) 91.2562 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,15) -128.59 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,15) 83.3168 calculate D2E/DX2 analytically ! ! D28 D(14,6,8,15) -21.2386 calculate D2E/DX2 analytically ! ! D29 D(4,6,14,12) 54.9484 calculate D2E/DX2 analytically ! ! D30 D(4,6,14,15) 177.8355 calculate D2E/DX2 analytically ! ! D31 D(4,6,14,16) -66.4113 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,12) 177.8373 calculate D2E/DX2 analytically ! ! D33 D(7,6,14,15) -59.2755 calculate D2E/DX2 analytically ! ! D34 D(7,6,14,16) 56.4777 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,12) -66.413 calculate D2E/DX2 analytically ! ! D36 D(8,6,14,15) 56.4742 calculate D2E/DX2 analytically ! ! D37 D(8,6,14,16) 172.2274 calculate D2E/DX2 analytically ! ! D38 D(6,8,15,14) 46.1682 calculate D2E/DX2 analytically ! ! D39 D(1,9,11,2) 21.9255 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,2) 123.88 calculate D2E/DX2 analytically ! ! D41 D(12,9,11,2) -88.0938 calculate D2E/DX2 analytically ! ! D42 D(1,9,12,13) -91.2277 calculate D2E/DX2 analytically ! ! D43 D(1,9,12,14) 68.4461 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,13) 164.4859 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,14) -35.8403 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 18.0703 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 177.7441 calculate D2E/DX2 analytically ! ! D48 D(9,12,14,6) -68.439 calculate D2E/DX2 analytically ! ! D49 D(9,12,14,15) -177.7326 calculate D2E/DX2 analytically ! ! D50 D(9,12,14,16) 35.8459 calculate D2E/DX2 analytically ! ! D51 D(13,12,14,6) 91.2358 calculate D2E/DX2 analytically ! ! D52 D(13,12,14,15) -18.0578 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,16) -164.4794 calculate D2E/DX2 analytically ! ! D54 D(6,14,15,8) -21.9146 calculate D2E/DX2 analytically ! ! D55 D(12,14,15,8) 88.1021 calculate D2E/DX2 analytically ! ! D56 D(16,14,15,8) -123.8612 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600045 -0.023789 0.269893 2 1 0 0.625574 1.035252 0.091784 3 1 0 1.541531 -0.516009 0.099412 4 6 0 -0.577642 -0.717708 0.021575 5 1 0 -0.531087 -1.790499 -0.044702 6 6 0 -1.810121 -0.128753 0.275070 7 1 0 -2.705828 -0.701236 0.108556 8 1 0 -1.928695 0.924000 0.097410 9 6 0 0.599527 0.086316 2.287391 10 1 0 0.717607 -0.966421 2.465725 11 1 0 1.495542 0.658359 2.453781 12 6 0 -0.632851 0.675322 2.540744 13 1 0 -0.679348 1.748152 2.606641 14 6 0 -1.810596 -0.018355 2.292496 15 1 0 -2.751904 0.474323 2.462732 16 1 0 -1.836587 -1.077317 2.471111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074218 0.000000 3 H 1.075984 1.801513 0.000000 4 C 1.389292 2.127328 2.130173 0.000000 5 H 2.121248 3.056364 2.437384 1.075845 0.000000 6 C 2.412456 2.705755 3.378520 1.389291 2.121222 7 H 3.378425 3.756848 4.251406 2.130026 2.437105 8 H 2.706027 2.556697 3.757140 2.127510 3.056471 9 C 2.020500 2.392038 2.457116 2.676958 3.199903 10 H 2.392499 3.106567 2.545812 2.777301 2.922428 11 H 2.456950 2.545176 2.631408 3.479551 4.043086 12 C 2.676855 2.776794 3.479556 2.879200 3.574236 13 H 3.199533 2.921566 4.042886 3.573986 4.424212 14 C 3.146767 3.447919 4.036587 2.677004 3.200021 15 H 4.036362 4.164539 4.999962 3.479597 4.043349 16 H 3.448544 4.023230 4.165538 2.777497 2.922718 6 7 8 9 10 6 C 0.000000 7 H 1.075989 0.000000 8 H 1.074203 1.801513 0.000000 9 C 3.146759 4.036450 3.448136 0.000000 10 H 3.448197 4.164910 4.023124 1.074244 0.000000 11 H 4.036550 5.000008 4.165147 1.075994 1.801453 12 C 2.676897 3.479609 2.776857 1.389199 2.127131 13 H 3.199632 4.043086 2.921701 2.121118 3.056182 14 C 2.020445 2.457104 2.391733 2.412400 2.705670 15 H 2.456933 2.631769 2.544530 3.378369 3.756761 16 H 2.392294 2.545326 3.106157 2.706002 2.556606 11 12 13 14 15 11 H 0.000000 12 C 2.130237 0.000000 13 H 2.437450 1.075856 0.000000 14 C 3.378536 1.389208 2.121074 0.000000 15 H 4.251440 2.129993 2.436972 1.075998 0.000000 16 H 3.757121 2.127339 3.056279 1.074234 1.801516 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 0.977148 1.206152 -0.256815 2 1 0 0.822615 1.278057 -1.317424 3 1 0 1.300882 2.125702 0.198559 4 6 0 1.412663 -0.000072 0.277492 5 1 0 1.804851 -0.000055 1.279306 6 6 0 0.976975 -1.206304 -0.256653 7 1 0 1.300634 -2.125704 0.199091 8 1 0 0.822303 -1.278640 -1.317198 9 6 0 -0.976984 1.206271 0.256785 10 1 0 -0.822964 1.278113 1.317500 11 1 0 -1.300386 2.125960 -0.198566 12 6 0 -1.412551 0.000141 -0.277449 13 1 0 -1.804389 0.000186 -1.279412 14 6 0 -0.977179 -1.206129 0.256648 15 1 0 -1.300817 -2.125480 -0.199229 16 1 0 -0.823157 -1.278493 1.317318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906307 4.0335354 2.4714387 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 231.7571571250 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\jd1711\3rd Year Computational\Cope Rearrangement\TS_Opt_sectbv2.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) = -231.619322355 A.U. after 1 cycles NFock= 1 Conv=0.18D-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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.12D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.50D-12 7.37D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.12D-12 2.98D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.63D-14 7.73D-08. InvSVY: IOpt=1 It= 1 EMax= 7.62D-16 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= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10053 -1.03226 -0.95524 -0.87204 Alpha occ. eigenvalues -- -0.76462 -0.74763 -0.65470 -0.63083 -0.60685 Alpha occ. eigenvalues -- -0.57225 -0.52887 -0.50793 -0.50753 -0.50300 Alpha occ. eigenvalues -- -0.47897 -0.33710 -0.28107 Alpha virt. eigenvalues -- 0.14414 0.20675 0.28000 0.28796 0.30969 Alpha virt. eigenvalues -- 0.32788 0.33098 0.34114 0.37753 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41870 0.53028 0.53984 Alpha virt. eigenvalues -- 0.57308 0.57361 0.88002 0.88838 0.89374 Alpha virt. eigenvalues -- 0.93599 0.97946 0.98264 1.06955 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12134 1.14692 1.20028 Alpha virt. eigenvalues -- 1.26118 1.28954 1.29579 1.31542 1.33176 Alpha virt. eigenvalues -- 1.34295 1.38373 1.40629 1.41959 1.43378 Alpha virt. eigenvalues -- 1.45968 1.48840 1.61273 1.62736 1.67688 Alpha virt. eigenvalues -- 1.77730 1.95841 2.00046 2.28260 2.30794 Alpha virt. eigenvalues -- 2.75395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373093 0.397082 0.387637 0.438430 -0.042378 -0.112807 2 H 0.397082 0.474372 -0.024072 -0.049723 0.002274 0.000558 3 H 0.387637 -0.024072 0.471757 -0.044481 -0.002378 0.003385 4 C 0.438430 -0.049723 -0.044481 5.303615 0.407699 0.438459 5 H -0.042378 0.002274 -0.002378 0.407699 0.468717 -0.042383 6 C -0.112807 0.000558 0.003385 0.438459 -0.042383 5.373119 7 H 0.003386 -0.000042 -0.000062 -0.044508 -0.002380 0.387641 8 H 0.000560 0.001852 -0.000042 -0.049685 0.002272 0.397082 9 C 0.093342 -0.021014 -0.010550 -0.055770 0.000217 -0.018459 10 H -0.020983 0.000959 -0.000562 -0.006382 0.000397 0.000460 11 H -0.010564 -0.000564 -0.000292 0.001084 -0.000016 0.000187 12 C -0.055800 -0.006390 0.001084 -0.052633 0.000009 -0.055796 13 H 0.000217 0.000398 -0.000016 0.000009 0.000004 0.000218 14 C -0.018460 0.000461 0.000187 -0.055767 0.000218 0.093316 15 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010564 16 H 0.000460 -0.000005 -0.000011 -0.006381 0.000396 -0.020995 7 8 9 10 11 12 1 C 0.003386 0.000560 0.093342 -0.020983 -0.010564 -0.055800 2 H -0.000042 0.001852 -0.021014 0.000959 -0.000564 -0.006390 3 H -0.000062 -0.000042 -0.010550 -0.000562 -0.000292 0.001084 4 C -0.044508 -0.049685 -0.055770 -0.006382 0.001084 -0.052633 5 H -0.002380 0.002272 0.000217 0.000397 -0.000016 0.000009 6 C 0.387641 0.397082 -0.018459 0.000460 0.000187 -0.055796 7 H 0.471790 -0.024071 0.000187 -0.000011 0.000000 0.001085 8 H -0.024071 0.474331 0.000461 -0.000005 -0.000011 -0.006390 9 C 0.000187 0.000461 5.373117 0.397075 0.387641 0.438427 10 H -0.000011 -0.000005 0.397075 0.474422 -0.024080 -0.049757 11 H 0.000000 -0.000011 0.387641 -0.024080 0.471758 -0.044465 12 C 0.001085 -0.006390 0.438427 -0.049757 -0.044465 5.303721 13 H -0.000016 0.000398 -0.042398 0.002277 -0.002380 0.407698 14 C -0.010549 -0.021031 -0.112824 0.000555 0.003384 0.438457 15 H -0.000292 -0.000565 0.003387 -0.000042 -0.000062 -0.044511 16 H -0.000564 0.000959 0.000557 0.001855 -0.000042 -0.049714 13 14 15 16 1 C 0.000217 -0.018460 0.000187 0.000460 2 H 0.000398 0.000461 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000009 -0.055767 0.001084 -0.006381 5 H 0.000004 0.000218 -0.000016 0.000396 6 C 0.000218 0.093316 -0.010564 -0.020995 7 H -0.000016 -0.010549 -0.000292 -0.000564 8 H 0.000398 -0.021031 -0.000565 0.000959 9 C -0.042398 -0.112824 0.003387 0.000557 10 H 0.002277 0.000555 -0.000042 0.001855 11 H -0.002380 0.003384 -0.000062 -0.000042 12 C 0.407698 0.438457 -0.044511 -0.049714 13 H 0.468799 -0.042406 -0.002383 0.002275 14 C -0.042406 5.373160 0.387646 0.397075 15 H -0.002383 0.387646 0.471804 -0.024073 16 H 0.002275 0.397075 -0.024073 0.474363 Mulliken charges: 1 1 C -0.433404 2 H 0.223865 3 H 0.218416 4 C -0.225051 5 H 0.207346 6 C -0.433421 7 H 0.218405 8 H 0.223885 9 C -0.433396 10 H 0.223823 11 H 0.218422 12 C -0.225026 13 H 0.207307 14 C -0.433422 15 H 0.218409 16 H 0.223843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008877 4 C -0.017705 6 C 0.008869 9 C 0.008848 12 C -0.017719 14 C 0.008830 APT charges: 1 1 C 0.084171 2 H -0.009701 3 H 0.018014 4 C -0.212364 5 H 0.027451 6 C 0.084153 7 H 0.017988 8 H -0.009669 9 C 0.084236 10 H -0.009742 11 H 0.018005 12 C -0.212426 13 H 0.027401 14 C 0.084219 15 H 0.017968 16 H -0.009704 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092484 4 C -0.184913 6 C 0.092472 9 C 0.092499 12 C -0.185025 14 C 0.092482 Electronic spatial extent (au): = 569.9110 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= -44.3753 YY= -35.6414 ZZ= -36.8770 XY= 0.0007 XZ= 2.0269 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4108 YY= 3.3232 ZZ= 2.0876 XY= 0.0007 XZ= 2.0269 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0037 YYY= 0.0047 ZZZ= 0.0004 XYY= -0.0001 XXY= 0.0011 XXZ= 0.0055 XZZ= -0.0017 YZZ= -0.0023 YYZ= -0.0012 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6734 YYYY= -308.2478 ZZZZ= -86.4837 XXXY= 0.0049 XXXZ= 13.2461 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 2.6545 ZZZY= -0.0004 XXYY= -111.4997 XXZZ= -73.4665 YYZZ= -68.8201 XXYZ= -0.0001 YYXZ= 4.0297 ZZXY= 0.0009 N-N= 2.317571571250D+02 E-N=-1.001855205477D+03 KE= 2.312269463203D+02 Exact polarizability: 64.164 0.001 70.942 5.803 0.000 49.759 Approx polarizability: 63.872 0.001 69.193 7.397 0.000 45.871 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 --- -817.9135 -4.5299 -2.5929 0.0006 0.0008 0.0009 Low frequencies --- 0.6963 209.4180 395.9702 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0435292 2.5546534 0.4526789 Diagonal vibrational hyperpolarizability: 0.0341442 -0.0022046 -0.0017504 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 -- -817.9135 209.4179 395.9702 Red. masses -- 9.8805 2.2189 6.7662 Frc consts -- 3.8944 0.0573 0.6251 IR Inten -- 5.8541 1.5727 0.0000 Raman Activ -- 0.0000 0.0000 16.8999 Depolar (P) -- 0.7500 0.6151 0.3834 Depolar (U) -- 0.8571 0.7617 0.5543 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.15 -0.02 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.15 0.02 -0.01 9 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 11 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.03 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.2060 421.9286 496.9487 Red. masses -- 4.3762 1.9981 1.8038 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0003 6.3606 0.0000 Raman Activ -- 17.2215 0.0008 3.8816 Depolar (P) -- 0.7500 0.6940 0.5425 Depolar (U) -- 0.8571 0.8193 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 16 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.0037 574.7342 876.2042 Red. masses -- 1.5774 2.6374 1.5981 Frc consts -- 0.2591 0.5133 0.7229 IR Inten -- 1.2894 0.0000 168.0803 Raman Activ -- 0.0001 36.2065 0.2049 Depolar (P) -- 0.7362 0.7495 0.7222 Depolar (U) -- 0.8481 0.8568 0.8387 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.03 0.01 2 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.16 -0.04 0.04 3 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.40 -0.02 -0.14 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.16 0.00 0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.39 0.00 -0.20 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.03 0.01 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.40 0.02 -0.14 8 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.16 0.04 0.04 9 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.00 10 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.12 0.02 0.03 11 1 0.00 0.03 0.24 0.06 0.01 0.02 0.31 0.03 -0.09 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.13 0.00 0.01 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.26 0.00 -0.15 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.00 15 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.31 -0.03 -0.09 16 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.12 -0.02 0.03 10 11 12 A A A Frequencies -- 876.6497 905.3338 909.6465 Red. masses -- 1.3952 1.1816 1.1448 Frc consts -- 0.6317 0.5706 0.5581 IR Inten -- 3.6008 30.1436 0.0049 Raman Activ -- 9.5564 0.0001 0.7380 Depolar (P) -- 0.7222 0.7482 0.7500 Depolar (U) -- 0.8387 0.8559 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 1 0.12 0.05 -0.03 -0.18 0.03 0.05 0.29 0.20 -0.07 3 1 -0.26 -0.02 0.14 -0.42 0.02 0.17 -0.20 -0.11 0.25 4 6 0.09 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.37 0.00 0.14 0.00 0.11 0.00 0.00 0.06 0.00 6 6 0.00 0.03 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 -0.26 0.02 0.14 0.42 0.02 -0.17 0.20 -0.11 -0.25 8 1 0.12 -0.05 -0.03 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 1 -0.15 0.06 0.04 0.18 0.03 -0.05 0.28 -0.20 -0.07 11 1 0.35 -0.01 -0.17 0.42 0.02 -0.16 -0.21 0.11 0.26 12 6 -0.13 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.46 0.00 -0.18 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 15 1 0.35 0.01 -0.17 -0.42 0.02 0.16 0.21 0.11 -0.26 16 1 -0.15 -0.06 0.04 -0.18 0.03 0.05 -0.28 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1227 1087.2228 1097.1777 Red. masses -- 1.2973 1.9471 1.2734 Frc consts -- 0.7939 1.3560 0.9032 IR Inten -- 3.4948 0.0006 38.4320 Raman Activ -- 0.0000 36.3923 0.0007 Depolar (P) -- 0.0897 0.1281 0.0975 Depolar (U) -- 0.1647 0.2271 0.1777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.24 -0.08 0.05 3 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.11 0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 7 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 8 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 -0.24 0.29 0.10 0.03 0.09 -0.01 -0.24 0.08 0.05 11 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.18 -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 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 -0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4654 1135.3645 1137.2884 Red. masses -- 1.0524 1.7023 1.0261 Frc consts -- 0.7605 1.2929 0.7820 IR Inten -- 0.0001 4.2929 2.7744 Raman Activ -- 3.5556 0.0001 0.0000 Depolar (P) -- 0.7500 0.7462 0.5344 Depolar (U) -- 0.8571 0.8547 0.6965 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 2 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 3 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 7 1 0.26 0.16 0.10 0.32 0.27 0.09 -0.24 -0.12 -0.05 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 11 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9549 1221.9043 1247.3627 Red. masses -- 1.2570 1.1709 1.2330 Frc consts -- 1.0051 1.0300 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9654 12.5992 7.7147 Depolar (P) -- 0.6647 0.0862 0.7500 Depolar (U) -- 0.7986 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 11 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 14 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 16 1 -0.16 0.00 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1375 1367.9493 1391.5255 Red. masses -- 1.3422 1.4594 1.8718 Frc consts -- 1.2697 1.6091 2.1355 IR Inten -- 6.2162 2.9353 0.0000 Raman Activ -- 0.0000 0.0003 23.8705 Depolar (P) -- 0.3689 0.5633 0.2108 Depolar (U) -- 0.5390 0.7206 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 3 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 11 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9991 1414.4069 1575.2977 Red. masses -- 1.3653 1.9615 1.4004 Frc consts -- 1.6038 2.3120 2.0475 IR Inten -- 0.0002 1.1730 4.9086 Raman Activ -- 26.0964 0.0042 0.0000 Depolar (P) -- 0.7500 0.6920 0.7391 Depolar (U) -- 0.8571 0.8179 0.8500 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 3 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.61 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 7 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.04 0.00 -0.14 0.03 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.08 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9863 1677.7176 1679.4350 Red. masses -- 1.2438 1.4326 1.2232 Frc consts -- 1.8901 2.3757 2.0328 IR Inten -- 0.0000 0.1988 11.4928 Raman Activ -- 18.2975 0.0005 0.0205 Depolar (P) -- 0.7500 0.7462 0.7470 Depolar (U) -- 0.8571 0.8547 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 2 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.08 -0.34 -0.05 3 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.16 0.33 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 7 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.16 0.33 8 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.08 0.34 -0.05 9 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.32 -0.04 11 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.31 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 0.05 -0.03 15 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.31 16 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.31 -0.04 31 32 33 A A A Frequencies -- 1680.6900 1732.0584 3299.2238 Red. masses -- 1.2186 2.5185 1.0605 Frc consts -- 2.0281 4.4516 6.8011 IR Inten -- 0.0123 0.0000 18.9526 Raman Activ -- 18.7470 3.3330 0.0361 Depolar (P) -- 0.7470 0.7500 0.2731 Depolar (U) -- 0.8552 0.8571 0.4290 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 2 1 0.07 0.31 0.04 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 3 1 -0.05 0.15 -0.32 0.03 -0.02 0.22 0.11 0.31 0.16 4 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 5 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 6 6 0.01 0.05 0.03 0.02 0.11 0.03 0.00 0.03 0.01 7 1 -0.05 -0.15 -0.32 -0.03 -0.02 -0.22 0.11 -0.32 0.17 8 1 0.07 -0.31 0.04 0.04 -0.32 0.06 -0.04 -0.01 -0.25 9 6 -0.01 -0.06 -0.04 -0.02 -0.12 -0.03 0.00 0.03 0.01 10 1 -0.08 0.33 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.26 11 1 0.06 0.16 0.34 0.03 0.02 0.22 0.11 -0.32 0.17 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 -0.11 0.00 -0.27 14 6 -0.01 0.06 -0.04 0.02 -0.12 0.03 0.00 -0.03 0.01 15 1 0.06 -0.16 0.34 -0.03 0.02 -0.22 0.11 0.33 0.17 16 1 -0.08 -0.33 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.7395 3304.0176 3306.1165 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7928 6.8401 6.8076 IR Inten -- 0.0082 0.0034 42.2001 Raman Activ -- 48.7302 148.4468 0.0088 Depolar (P) -- 0.7500 0.2713 0.6851 Depolar (U) -- 0.8571 0.4268 0.8131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 1 0.05 -0.01 0.32 0.04 -0.01 0.23 -0.06 0.02 -0.34 3 1 -0.11 -0.32 -0.17 -0.10 -0.30 -0.15 0.11 0.31 0.16 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.15 0.00 0.36 0.00 0.00 0.00 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.11 -0.31 0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.31 0.04 0.01 0.23 0.06 0.02 0.34 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 0.05 0.01 0.33 -0.04 -0.01 -0.23 0.05 0.01 0.33 11 1 -0.11 0.33 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.32 0.17 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.32 -0.04 0.01 -0.22 -0.05 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8923 3319.4964 3372.5838 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0504 7.0346 7.4697 IR Inten -- 26.6144 0.0315 6.2042 Raman Activ -- 0.3766 320.4197 0.0381 Depolar (P) -- 0.1382 0.1406 0.7270 Depolar (U) -- 0.2428 0.2466 0.8419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 2 1 -0.03 0.01 -0.20 -0.04 0.02 -0.27 -0.06 0.03 -0.35 3 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.22 0.00 0.56 0.22 0.00 0.54 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.02 -0.07 0.04 0.04 -0.13 0.06 0.10 -0.28 0.14 8 1 -0.03 -0.01 -0.21 -0.04 -0.02 -0.27 0.06 0.03 0.35 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 -0.04 -0.01 -0.22 0.04 0.01 0.25 0.06 0.03 0.37 11 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.24 0.00 0.59 -0.20 0.00 -0.50 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.37 40 41 42 A A A Frequencies -- 3378.2039 3378.5921 3383.1023 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4892 7.4999 IR Inten -- 0.0223 0.0040 43.2819 Raman Activ -- 124.5603 93.1562 0.0642 Depolar (P) -- 0.6448 0.7500 0.6750 Depolar (U) -- 0.7840 0.8571 0.8060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.06 -0.03 0.34 0.06 -0.03 0.38 -0.06 0.03 -0.37 3 1 0.09 0.28 0.13 0.10 0.29 0.14 -0.09 -0.27 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.07 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 0.09 -0.28 0.13 -0.10 0.28 -0.13 -0.09 0.28 -0.13 8 1 0.06 0.03 0.34 -0.06 -0.03 -0.38 -0.06 -0.03 -0.37 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.06 -0.03 -0.36 0.06 0.03 0.37 -0.05 -0.03 -0.35 11 1 -0.10 0.29 -0.14 0.09 -0.27 0.13 -0.09 0.26 -0.13 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -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 -0.10 -0.29 -0.14 -0.09 -0.27 -0.13 -0.09 -0.26 -0.13 16 1 -0.06 0.03 -0.36 -0.05 0.03 -0.37 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13578 447.43409 730.23912 X 0.99990 0.00006 0.01384 Y -0.00006 1.00000 0.00000 Z -0.01384 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11861 Rotational constants (GHZ): 4.59063 4.03354 2.47144 1 imaginary frequencies ignored. Zero-point vibrational energy 400713.6 (Joules/Mol) 95.77284 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.31 569.71 603.14 607.06 715.00 (Kelvin) 759.68 826.91 1260.66 1261.30 1302.57 1308.78 1466.29 1564.27 1578.59 1593.39 1633.53 1636.30 1676.11 1758.05 1794.67 1823.13 1968.17 2002.09 2031.55 2035.01 2266.50 2310.65 2413.86 2416.33 2418.14 2492.04 4746.84 4747.58 4753.74 4756.76 4772.26 4776.01 4852.39 4860.48 4861.03 4867.52 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.849 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.359 14.888 7.781 Vibration 1 0.642 1.826 2.049 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813103D-57 -57.089854 -131.454248 Total V=0 0.129432D+14 13.112043 30.191595 Vib (Bot) 0.216837D-69 -69.663867 -160.406981 Vib (Bot) 1 0.948642D+00 -0.022898 -0.052724 Vib (Bot) 2 0.451449D+00 -0.345391 -0.795292 Vib (Bot) 3 0.419116D+00 -0.377666 -0.869608 Vib (Bot) 4 0.415545D+00 -0.381382 -0.878164 Vib (Bot) 5 0.331619D+00 -0.479360 -1.103768 Vib (Bot) 6 0.303457D+00 -0.517903 -1.192517 Vib (Bot) 7 0.266532D+00 -0.574251 -1.322261 Vib (V=0) 0.345168D+01 0.538031 1.238862 Vib (V=0) 1 0.157234D+01 0.196547 0.452567 Vib (V=0) 2 0.117365D+01 0.069539 0.160120 Vib (V=0) 3 0.115242D+01 0.061613 0.141868 Vib (V=0) 4 0.115014D+01 0.060749 0.139881 Vib (V=0) 5 0.109998D+01 0.041383 0.095288 Vib (V=0) 6 0.108488D+01 0.035382 0.081470 Vib (V=0) 7 0.106660D+01 0.028003 0.064479 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128296D+06 5.108215 11.762099 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034847 -0.000012221 0.000023492 2 1 0.000003318 0.000011386 -0.000015720 3 1 0.000004392 0.000004164 -0.000014405 4 6 0.000007112 0.000038640 0.000039962 5 1 0.000000000 -0.000003416 0.000005866 6 6 0.000016501 -0.000038280 0.000028671 7 1 -0.000015828 0.000020004 -0.000010024 8 1 0.000017581 0.000013700 -0.000044898 9 6 0.000042226 -0.000088658 0.000005536 10 1 0.000012597 -0.000009562 -0.000027906 11 1 -0.000017037 0.000011049 0.000022124 12 6 0.000003704 0.000118597 -0.000029134 13 1 0.000002127 0.000006699 -0.000004652 14 6 -0.000044308 -0.000045481 0.000009646 15 1 -0.000003936 -0.000019717 0.000017272 16 1 0.000006401 -0.000006904 -0.000005830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118597 RMS 0.000029969 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053921 RMS 0.000012398 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 --- -0.05907 0.00448 0.00842 0.01344 0.01403 Eigenvalues --- 0.01548 0.01605 0.01857 0.02757 0.03347 Eigenvalues --- 0.03623 0.03674 0.04155 0.04263 0.05088 Eigenvalues --- 0.05209 0.05598 0.05793 0.06473 0.06553 Eigenvalues --- 0.07009 0.07567 0.08357 0.09000 0.13855 Eigenvalues --- 0.14509 0.14534 0.15842 0.33220 0.34649 Eigenvalues --- 0.35466 0.35613 0.36407 0.38751 0.38931 Eigenvalues --- 0.39292 0.39354 0.39546 0.39669 0.45050 Eigenvalues --- 0.51372 0.54328 Eigenvectors required to have negative eigenvalues: R4 R10 D26 D2 R5 1 0.47302 -0.47299 -0.16320 -0.16317 0.14397 R11 R3 R7 R16 R14 1 -0.14392 -0.13869 0.13869 0.13762 -0.13761 Angle between quadratic step and forces= 63.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029913 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R2 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R3 2.62538 -0.00003 0.00000 -0.00004 -0.00004 2.62534 R4 3.81819 -0.00002 0.00000 -0.00013 -0.00013 3.81806 R5 4.80969 0.00001 0.00000 0.00092 0.00092 4.81060 R6 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R7 2.62538 -0.00002 0.00000 -0.00004 -0.00004 2.62534 R8 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R9 2.02995 0.00001 0.00000 0.00007 0.00007 2.03002 R10 3.81809 -0.00002 0.00000 -0.00002 -0.00002 3.81806 R11 4.80846 0.00002 0.00000 0.00214 0.00214 4.81060 R12 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R13 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R14 2.62520 0.00005 0.00000 0.00013 0.00013 2.62534 R15 2.03307 0.00001 0.00000 -0.00001 -0.00001 2.03306 R16 2.62522 0.00005 0.00000 0.00011 0.00011 2.62534 R17 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R18 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 A1 1.98661 0.00000 0.00000 -0.00010 -0.00010 1.98651 A2 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 A3 1.68287 0.00001 0.00000 0.00029 0.00029 1.68316 A4 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A5 1.75520 0.00000 0.00000 0.00008 0.00008 1.75528 A6 1.77774 0.00000 0.00000 -0.00012 -0.00012 1.77762 A7 1.27475 -0.00001 0.00000 -0.00025 -0.00025 1.27451 A8 2.06279 -0.00001 0.00000 0.00003 0.00003 2.06283 A9 2.10326 0.00002 0.00000 -0.00011 -0.00012 2.10314 A10 2.06275 -0.00001 0.00000 0.00008 0.00008 2.06283 A11 2.07682 0.00001 0.00000 0.00026 0.00026 2.07707 A12 2.07511 -0.00001 0.00000 -0.00036 -0.00036 2.07474 A13 1.77784 0.00000 0.00000 -0.00021 -0.00021 1.77762 A14 1.98662 -0.00001 0.00000 -0.00011 -0.00011 1.98651 A15 1.75524 0.00000 0.00000 0.00004 0.00004 1.75528 A16 1.68259 0.00001 0.00000 0.00057 0.00057 1.68316 A17 1.27529 -0.00002 0.00000 -0.00078 -0.00078 1.27451 A18 1.68336 -0.00001 0.00000 -0.00020 -0.00020 1.68316 A19 1.75500 0.00001 0.00000 0.00028 0.00028 1.75528 A20 1.77770 -0.00001 0.00000 -0.00008 -0.00008 1.77762 A21 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A22 2.07457 0.00002 0.00000 0.00017 0.00017 2.07474 A23 2.07729 -0.00002 0.00000 -0.00022 -0.00022 2.07708 A24 1.21384 0.00000 0.00000 -0.00021 -0.00021 1.21363 A25 2.06270 0.00001 0.00000 0.00012 0.00012 2.06283 A26 2.10340 -0.00003 0.00000 -0.00026 -0.00026 2.10314 A27 2.06262 0.00002 0.00000 0.00021 0.00021 2.06283 A28 1.77779 -0.00001 0.00000 -0.00016 -0.00016 1.77762 A29 1.75504 0.00000 0.00000 0.00025 0.00025 1.75528 A30 1.68320 0.00000 0.00000 -0.00004 -0.00004 1.68316 A31 2.07688 0.00000 0.00000 0.00020 0.00020 2.07708 A32 2.07491 0.00000 0.00000 -0.00017 -0.00017 2.07474 A33 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 A34 1.21411 0.00000 0.00000 -0.00047 -0.00047 1.21363 D1 -1.45402 -0.00001 0.00000 -0.00028 -0.00028 -1.45430 D2 2.24450 0.00000 0.00000 -0.00004 -0.00004 2.24446 D3 0.37090 0.00000 0.00000 -0.00007 -0.00007 0.37084 D4 2.87094 0.00000 0.00000 0.00009 0.00009 2.87103 D5 -0.62513 0.00001 0.00000 0.00010 0.00010 -0.62503 D6 0.31519 0.00001 0.00000 0.00038 0.00037 0.31556 D7 3.10231 0.00001 0.00000 0.00038 0.00038 3.10268 D8 -1.59259 0.00001 0.00000 0.00035 0.00035 -1.59224 D9 1.19452 0.00002 0.00000 0.00035 0.00035 1.19487 D10 -3.00683 0.00001 0.00000 -0.00007 -0.00007 -3.00690 D11 -0.98664 0.00001 0.00000 0.00000 0.00000 -0.98664 D12 1.15856 -0.00001 0.00000 -0.00016 -0.00016 1.15839 D13 -0.98657 0.00000 0.00000 -0.00008 -0.00008 -0.98664 D14 1.03363 0.00001 0.00000 -0.00001 -0.00001 1.03362 D15 -3.10436 -0.00001 0.00000 -0.00017 -0.00017 -3.10453 D16 1.15847 0.00000 0.00000 -0.00008 -0.00008 1.15839 D17 -3.10452 0.00000 0.00000 -0.00001 -0.00001 -3.10453 D18 -0.95933 -0.00001 0.00000 -0.00017 -0.00017 -0.95950 D19 -0.80647 0.00001 0.00000 0.00016 0.00016 -0.80631 D20 -3.10219 -0.00001 0.00000 -0.00049 -0.00049 -3.10268 D21 0.62509 0.00000 0.00000 -0.00006 -0.00006 0.62503 D22 -1.19440 -0.00001 0.00000 -0.00047 -0.00047 -1.19487 D23 -0.31507 0.00000 0.00000 -0.00050 -0.00050 -0.31556 D24 -2.87097 0.00001 0.00000 -0.00006 -0.00006 -2.87103 D25 1.59272 0.00000 0.00000 -0.00048 -0.00048 1.59224 D26 -2.24432 0.00000 0.00000 -0.00014 -0.00014 -2.24446 D27 1.45415 0.00000 0.00000 0.00015 0.00015 1.45430 D28 -0.37068 0.00000 0.00000 -0.00015 -0.00015 -0.37084 D29 0.95903 0.00000 0.00000 0.00047 0.00047 0.95950 D30 3.10382 0.00000 0.00000 0.00072 0.00072 3.10453 D31 -1.15909 0.00000 0.00000 0.00070 0.00070 -1.15839 D32 3.10385 0.00001 0.00000 0.00069 0.00069 3.10453 D33 -1.03455 0.00001 0.00000 0.00094 0.00094 -1.03362 D34 0.98572 0.00001 0.00000 0.00092 0.00092 0.98664 D35 -1.15912 0.00001 0.00000 0.00073 0.00073 -1.15839 D36 0.98566 0.00001 0.00000 0.00098 0.00098 0.98664 D37 3.00593 0.00001 0.00000 0.00096 0.00096 3.00690 D38 0.80579 0.00000 0.00000 0.00052 0.00052 0.80631 D39 0.38267 0.00000 0.00000 -0.00005 -0.00005 0.38262 D40 2.16211 -0.00001 0.00000 -0.00013 -0.00013 2.16199 D41 -1.53753 0.00001 0.00000 -0.00005 -0.00005 -1.53758 D42 -1.59222 0.00000 0.00000 -0.00002 -0.00002 -1.59224 D43 1.19461 0.00001 0.00000 0.00026 0.00026 1.19487 D44 2.87082 0.00001 0.00000 0.00021 0.00021 2.87103 D45 -0.62553 0.00002 0.00000 0.00050 0.00050 -0.62503 D46 0.31539 0.00000 0.00000 0.00018 0.00018 0.31556 D47 3.10222 0.00001 0.00000 0.00046 0.00046 3.10268 D48 -1.19449 -0.00001 0.00000 -0.00039 -0.00039 -1.19487 D49 -3.10202 0.00000 0.00000 -0.00067 -0.00067 -3.10268 D50 0.62563 -0.00001 0.00000 -0.00060 -0.00060 0.62503 D51 1.59237 0.00000 0.00000 -0.00012 -0.00012 1.59224 D52 -0.31517 0.00000 0.00000 -0.00040 -0.00040 -0.31556 D53 -2.87071 0.00000 0.00000 -0.00033 -0.00033 -2.87103 D54 -0.38248 0.00000 0.00000 -0.00014 -0.00014 -0.38262 D55 1.53767 -0.00001 0.00000 -0.00010 -0.00010 1.53758 D56 -2.16179 0.00000 0.00000 -0.00020 -0.00020 -2.16199 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001192 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-1.222077D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(2,11) 2.5452 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R11 R(8,15) 2.5445 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,11) 1.076 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3892 -DE/DX = 0.0001 ! ! R15 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3892 -DE/DX = 0.0001 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8243 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8769 -DE/DX = 0.0 ! ! A3 A(2,1,9) 96.4214 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0071 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5656 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8572 -DE/DX = 0.0 ! ! A7 A(1,2,11) 73.038 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.1894 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.5078 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.187 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.9929 -DE/DX = 0.0 ! ! A12 A(4,6,8) 118.895 -DE/DX = 0.0 ! ! A13 A(4,6,14) 101.8625 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.825 -DE/DX = 0.0 ! ! A15 A(7,6,14) 100.5678 -DE/DX = 0.0 ! ! A16 A(8,6,14) 96.4056 -DE/DX = 0.0 ! ! A17 A(6,8,15) 73.0688 -DE/DX = 0.0 ! ! A18 A(1,9,10) 96.4497 -DE/DX = 0.0 ! ! A19 A(1,9,11) 100.5542 -DE/DX = 0.0 ! ! A20 A(1,9,12) 101.855 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8155 -DE/DX = 0.0 ! ! A22 A(10,9,12) 118.8643 -DE/DX = 0.0 ! ! A23 A(11,9,12) 119.0201 -DE/DX = 0.0 ! ! A24 A(2,11,9) 69.5482 -DE/DX = 0.0 ! ! A25 A(9,12,13) 118.1842 -DE/DX = 0.0 ! ! A26 A(9,12,14) 120.5159 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.1794 -DE/DX = 0.0 ! ! A28 A(6,14,12) 101.8596 -DE/DX = 0.0 ! ! A29 A(6,14,15) 100.5562 -DE/DX = 0.0 ! ! A30 A(6,14,16) 96.4402 -DE/DX = 0.0 ! ! A31 A(12,14,15) 118.9962 -DE/DX = 0.0 ! ! A32 A(12,14,16) 118.8838 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8221 -DE/DX = 0.0 ! ! A34 A(8,15,14) 69.5632 -DE/DX = 0.0 ! ! D1 D(3,1,2,11) -83.3093 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 128.6006 -DE/DX = 0.0 ! ! D3 D(9,1,2,11) 21.2511 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 164.4928 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -35.8172 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 18.059 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 177.7491 -DE/DX = 0.0 ! ! D8 D(9,1,4,5) -91.2489 -DE/DX = 0.0 ! ! D9 D(9,1,4,6) 68.4412 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -172.2786 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -56.5302 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 66.3805 -DE/DX = 0.0 ! ! D13 D(3,1,9,10) -56.526 -DE/DX = 0.0 ! ! D14 D(3,1,9,11) 59.2224 -DE/DX = 0.0 ! ! D15 D(3,1,9,12) -177.867 -DE/DX = 0.0 ! ! D16 D(4,1,9,10) 66.3755 -DE/DX = 0.0 ! ! D17 D(4,1,9,11) -177.8761 -DE/DX = 0.0 ! ! D18 D(4,1,9,12) -54.9654 -DE/DX = 0.0 ! ! D19 D(1,2,11,9) -46.2074 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) -177.7426 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) 35.8148 -DE/DX = 0.0 ! ! D22 D(1,4,6,14) -68.4344 -DE/DX = 0.0 ! ! D23 D(5,4,6,7) -18.0521 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) -164.4946 -DE/DX = 0.0 ! ! D25 D(5,4,6,14) 91.2562 -DE/DX = 0.0 ! ! D26 D(4,6,8,15) -128.59 -DE/DX = 0.0 ! ! D27 D(7,6,8,15) 83.3168 -DE/DX = 0.0 ! ! D28 D(14,6,8,15) -21.2386 -DE/DX = 0.0 ! ! D29 D(4,6,14,12) 54.9484 -DE/DX = 0.0 ! ! D30 D(4,6,14,15) 177.8355 -DE/DX = 0.0 ! ! D31 D(4,6,14,16) -66.4113 -DE/DX = 0.0 ! ! D32 D(7,6,14,12) 177.8373 -DE/DX = 0.0 ! ! D33 D(7,6,14,15) -59.2755 -DE/DX = 0.0 ! ! D34 D(7,6,14,16) 56.4777 -DE/DX = 0.0 ! ! D35 D(8,6,14,12) -66.413 -DE/DX = 0.0 ! ! D36 D(8,6,14,15) 56.4742 -DE/DX = 0.0 ! ! D37 D(8,6,14,16) 172.2274 -DE/DX = 0.0 ! ! D38 D(6,8,15,14) 46.1682 -DE/DX = 0.0 ! ! D39 D(1,9,11,2) 21.9255 -DE/DX = 0.0 ! ! D40 D(10,9,11,2) 123.88 -DE/DX = 0.0 ! ! D41 D(12,9,11,2) -88.0938 -DE/DX = 0.0 ! ! D42 D(1,9,12,13) -91.2277 -DE/DX = 0.0 ! ! D43 D(1,9,12,14) 68.4461 -DE/DX = 0.0 ! ! D44 D(10,9,12,13) 164.4859 -DE/DX = 0.0 ! ! D45 D(10,9,12,14) -35.8403 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 18.0703 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 177.7441 -DE/DX = 0.0 ! ! D48 D(9,12,14,6) -68.439 -DE/DX = 0.0 ! ! D49 D(9,12,14,15) -177.7326 -DE/DX = 0.0 ! ! D50 D(9,12,14,16) 35.8459 -DE/DX = 0.0 ! ! D51 D(13,12,14,6) 91.2358 -DE/DX = 0.0 ! ! D52 D(13,12,14,15) -18.0578 -DE/DX = 0.0 ! ! D53 D(13,12,14,16) -164.4794 -DE/DX = 0.0 ! ! D54 D(6,14,15,8) -21.9146 -DE/DX = 0.0 ! ! D55 D(12,14,15,8) 88.1021 -DE/DX = 0.0 ! ! D56 D(16,14,15,8) -123.8612 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-122|Freq|RHF|3-21G|C6H10|JD1711|17-Mar-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.6000448086,-0.0237892189,0.26989347|H,0.625 5735419,1.035252224,0.0917842039|H,1.5415311806,-0.5160088588,0.099411 5779|C,-0.5776424077,-0.7177075207,0.0215745825|H,-0.5310866981,-1.790 4993334,-0.0447020628|C,-1.8101210172,-0.1287533933,0.275069822|H,-2.7 058275644,-0.7012355547,0.1085556527|H,-1.9286953821,0.9240001693,0.09 74096171|C,0.5995266962,0.0863156368,2.2873906917|H,0.7176072575,-0.96 64207765,2.4657246137|H,1.495542182,0.6583586463,2.4537805744|C,-0.632 8514885,0.675322479,2.5407437375|H,-0.6793484217,1.7481517557,2.606640 6342|C,-1.810596135,-0.0183553286,2.292496121|H,-2.7519035454,0.474322 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MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 15:15:54 2014.