Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13248. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\ reopt\CHAIR OPT+FREQ 1ST TRY.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=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=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41253 0.00011 -0.27762 H -1.8044 0.00008 -1.27956 C -0.97699 1.20628 0.25669 H -0.82278 1.27825 1.31736 H -1.30054 2.12586 -0.19878 C -0.97721 -1.20608 0.25682 H -1.30104 -2.12564 -0.19848 H -0.82285 -1.2779 1.31748 C 1.41252 -0.00017 0.27764 H 1.80443 -0.00026 1.27956 C 0.97696 -1.20626 -0.25682 H 0.82262 -1.27804 -1.31749 H 1.30062 -2.12589 0.19844 C 0.97723 1.20609 -0.2567 H 1.301 2.12557 0.1988 H 0.82305 1.27811 -1.31737 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0205 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0206 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1899 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1893 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5052 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8758 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.0079 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8538 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8197 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 96.4334 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 100.566 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.007 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8756 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8488 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8229 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.5693 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.4317 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1911 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1903 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.504 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.85 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 96.4337 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 100.5698 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.8757 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 119.0075 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8202 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8532 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 100.5672 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.4342 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0046 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8775 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8207 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.4923 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 18.069 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2374 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -35.8164 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 177.7603 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4539 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0754 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.5035 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2315 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.7668 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.8051 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.4599 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.9628 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -177.8607 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 66.3867 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 66.3848 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.5131 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -172.2657 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -177.8641 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 59.238 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.5146 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9785 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -66.3681 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 177.8794 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 177.8782 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.5317 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -59.2208 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -66.3671 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 172.2863 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.5338 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.233 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -164.4988 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -18.0755 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.4615 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 35.8067 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -177.77 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2401 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 18.0661 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 164.4885 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 68.4546 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.7608 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -35.8168 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412528 0.000109 -0.277623 2 1 0 -1.804404 0.000083 -1.279564 3 6 0 -0.976985 1.206283 0.256687 4 1 0 -0.822783 1.278251 1.317363 5 1 0 -1.300543 2.125859 -0.198775 6 6 0 -0.977214 -1.206081 0.256824 7 1 0 -1.301038 -2.125639 -0.198478 8 1 0 -0.822852 -1.277899 1.317483 9 6 0 1.412521 -0.000168 0.277635 10 1 0 1.804434 -0.000260 1.279560 11 6 0 0.976961 -1.206256 -0.256823 12 1 0 0.822624 -1.278043 -1.317487 13 1 0 1.300620 -2.125894 0.198441 14 6 0 0.977226 1.206089 -0.256695 15 1 0 1.300999 2.125574 0.198800 16 1 0 0.823053 1.278109 -1.317371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389259 2.121228 0.000000 4 H 2.127305 3.056358 1.074240 0.000000 5 H 2.130157 2.437397 1.075990 1.801491 0.000000 6 C 1.389254 2.121217 2.412364 2.705642 3.378452 7 H 2.130140 2.437379 3.378445 3.756723 4.251498 8 H 2.127295 3.056360 2.705588 2.556150 3.756700 9 C 2.879099 3.574000 2.676883 2.777044 3.479608 10 H 3.574026 4.424119 3.199735 2.922035 4.043110 11 C 2.676828 3.199569 3.146735 3.448176 4.036506 12 H 2.776850 2.921698 3.447969 4.022989 4.164841 13 H 3.479612 4.042951 4.036617 4.165217 5.000123 14 C 2.676892 3.199715 2.020520 2.392258 2.457145 15 H 3.479628 4.043118 2.457165 2.545504 2.631746 16 H 2.777082 2.922039 2.392270 3.106541 2.545505 6 7 8 9 10 6 C 0.000000 7 H 1.075987 0.000000 8 H 1.074236 1.801517 0.000000 9 C 2.676844 3.479614 2.776828 0.000000 10 H 3.199619 4.042993 2.921717 1.075848 0.000000 11 C 2.020553 2.457224 2.392258 1.389247 2.121229 12 H 2.392290 2.545691 3.106551 2.127289 3.056359 13 H 2.457233 2.631762 2.545679 2.130142 2.437410 14 C 3.146760 4.036618 3.447972 1.389261 2.121233 15 H 4.036527 5.000124 4.164832 2.130125 2.437347 16 H 3.448224 4.165235 4.023013 2.127324 3.056368 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 H 1.075990 1.801491 0.000000 14 C 2.412345 2.705567 3.378438 0.000000 15 H 3.378414 3.756671 4.251468 1.075991 0.000000 16 H 2.705646 2.556152 3.756726 1.074239 1.801500 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 1.412528 0.000110 0.277623 2 1 0 1.804404 0.000084 1.279564 3 6 0 0.976984 1.206284 -0.256687 4 1 0 0.822782 1.278252 -1.317363 5 1 0 1.300542 2.125860 0.198775 6 6 0 0.977215 -1.206080 -0.256824 7 1 0 1.301039 -2.125638 0.198478 8 1 0 0.822853 -1.277898 -1.317483 9 6 0 -1.412521 -0.000169 -0.277635 10 1 0 -1.804434 -0.000261 -1.279560 11 6 0 -0.976960 -1.206256 0.256823 12 1 0 -0.822623 -1.278043 1.317487 13 1 0 -1.300619 -2.125895 -0.198441 14 6 0 -0.977227 1.206089 0.256695 15 1 0 -1.301000 2.125573 -0.198800 16 1 0 -0.823054 1.278109 1.317371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907146 4.0334951 2.4715520 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7576813476 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554467407 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.31D-02 5.88D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-07 9.10D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-10 2.08D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.28D-14 6.36D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 248 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18064 -10.18064 -10.18062 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16428 -0.80946 -0.75412 -0.69866 -0.63359 Alpha occ. eigenvalues -- -0.55681 -0.54559 -0.47459 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40538 -0.37428 -0.36276 -0.35923 -0.35146 Alpha occ. eigenvalues -- -0.33794 -0.25142 -0.19864 Alpha virt. eigenvalues -- 0.00316 0.05038 0.11105 0.11487 0.13349 Alpha virt. eigenvalues -- 0.14414 0.15287 0.15850 0.19327 0.19532 Alpha virt. eigenvalues -- 0.20366 0.20556 0.22949 0.31507 0.32010 Alpha virt. eigenvalues -- 0.36213 0.36528 0.50414 0.50719 0.51346 Alpha virt. eigenvalues -- 0.52542 0.57458 0.57526 0.60768 0.63213 Alpha virt. eigenvalues -- 0.63415 0.65708 0.67289 0.73330 0.75330 Alpha virt. eigenvalues -- 0.80033 0.81749 0.82567 0.85338 0.87111 Alpha virt. eigenvalues -- 0.87620 0.88490 0.91303 0.95032 0.95385 Alpha virt. eigenvalues -- 0.96031 0.97171 0.99105 1.07669 1.17182 Alpha virt. eigenvalues -- 1.18937 1.22734 1.23583 1.38003 1.39787 Alpha virt. eigenvalues -- 1.41908 1.54303 1.56238 1.56325 1.73332 Alpha virt. eigenvalues -- 1.74431 1.74780 1.79715 1.81794 1.90164 Alpha virt. eigenvalues -- 1.99388 2.02593 2.04829 2.07413 2.08756 Alpha virt. eigenvalues -- 2.10248 2.24491 2.27062 2.27315 2.27759 Alpha virt. eigenvalues -- 2.30198 2.30996 2.33060 2.50897 2.54263 Alpha virt. eigenvalues -- 2.60297 2.60516 2.77895 2.81350 2.86804 Alpha virt. eigenvalues -- 2.89758 4.17401 4.27043 4.28238 4.41848 Alpha virt. eigenvalues -- 4.42268 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786275 0.379945 0.566681 -0.033451 -0.028271 0.566693 2 H 0.379945 0.617833 -0.054915 0.005998 -0.007559 -0.054914 3 C 0.566681 -0.054915 5.088268 0.377039 0.362203 -0.046240 4 H -0.033451 0.005998 0.377039 0.571791 -0.042442 -0.009275 5 H -0.028271 -0.007559 0.362203 -0.042442 0.574628 0.005825 6 C 0.566693 -0.054914 -0.046240 -0.009275 0.005825 5.088269 7 H -0.028271 -0.007558 0.005825 -0.000096 -0.000231 0.362202 8 H -0.033455 0.005999 -0.009274 0.005321 -0.000096 0.377039 9 C -0.052430 -0.000374 -0.038314 -0.006979 0.001938 -0.038312 10 H -0.000374 0.000027 -0.001121 0.001550 -0.000045 -0.001123 11 C -0.038313 -0.001123 -0.023394 -0.000205 0.000595 0.137334 12 H -0.006980 0.001551 -0.000204 0.000080 -0.000044 -0.020628 13 H 0.001937 -0.000045 0.000595 -0.000044 -0.000002 -0.008701 14 C -0.038314 -0.001121 0.137357 -0.020626 -0.008704 -0.023394 15 H 0.001938 -0.000045 -0.008703 -0.002028 -0.000772 0.000595 16 H -0.006979 0.001550 -0.020627 0.002259 -0.002028 -0.000204 7 8 9 10 11 12 1 C -0.028271 -0.033455 -0.052430 -0.000374 -0.038313 -0.006980 2 H -0.007558 0.005999 -0.000374 0.000027 -0.001123 0.001551 3 C 0.005825 -0.009274 -0.038314 -0.001121 -0.023394 -0.000204 4 H -0.000096 0.005321 -0.006979 0.001550 -0.000205 0.000080 5 H -0.000231 -0.000096 0.001938 -0.000045 0.000595 -0.000044 6 C 0.362202 0.377039 -0.038312 -0.001123 0.137334 -0.020628 7 H 0.574619 -0.042439 0.001937 -0.000045 -0.008701 -0.002026 8 H -0.042439 0.571791 -0.006980 0.001551 -0.020629 0.002259 9 C 0.001937 -0.006980 4.786278 0.379946 0.566697 -0.033454 10 H -0.000045 0.001551 0.379946 0.617827 -0.054913 0.005999 11 C -0.008701 -0.020629 0.566697 -0.054913 5.088271 0.377041 12 H -0.002026 0.002259 -0.033454 0.005999 0.377041 0.571794 13 H -0.000772 -0.002026 -0.028271 -0.007558 0.362201 -0.042442 14 C 0.000595 -0.000204 0.566678 -0.054913 -0.046243 -0.009275 15 H -0.000002 -0.000044 -0.028273 -0.007559 0.005825 -0.000096 16 H -0.000044 0.000080 -0.033450 0.005998 -0.009275 0.005321 13 14 15 16 1 C 0.001937 -0.038314 0.001938 -0.006979 2 H -0.000045 -0.001121 -0.000045 0.001550 3 C 0.000595 0.137357 -0.008703 -0.020627 4 H -0.000044 -0.020626 -0.002028 0.002259 5 H -0.000002 -0.008704 -0.000772 -0.002028 6 C -0.008701 -0.023394 0.000595 -0.000204 7 H -0.000772 0.000595 -0.000002 -0.000044 8 H -0.002026 -0.000204 -0.000044 0.000080 9 C -0.028271 0.566678 -0.028273 -0.033450 10 H -0.007558 -0.054913 -0.007559 0.005998 11 C 0.362201 -0.046243 0.005825 -0.009275 12 H -0.042442 -0.009275 -0.000096 0.005321 13 H 0.574627 0.005825 -0.000231 -0.000096 14 C 0.005825 5.088268 0.362202 0.377041 15 H -0.000231 0.362202 0.574633 -0.042441 16 H -0.000096 0.377041 -0.042441 0.571786 Mulliken charges: 1 1 C -0.036633 2 H 0.114749 3 C -0.335175 4 H 0.151108 5 H 0.145006 6 C -0.335165 7 H 0.145007 8 H 0.151107 9 C -0.036636 10 H 0.114752 11 C -0.335168 12 H 0.151106 13 H 0.145004 14 C -0.335173 15 H 0.145002 16 H 0.151110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078116 3 C -0.039062 6 C -0.039051 9 C 0.078116 11 C -0.039059 14 C -0.039061 APT charges: 1 1 C -0.409545 2 H 0.421647 3 C -0.870118 4 H 0.367201 5 H 0.496859 6 C -0.870072 7 H 0.496882 8 H 0.367148 9 C -0.409547 10 H 0.421664 11 C -0.870106 12 H 0.367165 13 H 0.496883 14 C -0.870122 15 H 0.496849 16 H 0.367214 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012101 3 C -0.006059 6 C -0.006042 9 C 0.012117 11 C -0.006058 14 C -0.006059 Electronic spatial extent (au): = 567.6024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2001 YY= -35.4643 ZZ= -36.1375 XY= -0.0007 XZ= 1.7065 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2662 YY= 2.4697 ZZ= 1.7965 XY= -0.0007 XZ= 1.7065 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -0.0007 ZZZ= 0.0001 XYY= 0.0001 XXY= -0.0008 XXZ= -0.0001 XZZ= -0.0002 YZZ= 0.0007 YYZ= 0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7330 YYYY= -312.4297 ZZZZ= -90.7508 XXXY= -0.0046 XXXZ= 10.3668 YYYX= -0.0010 YYYZ= 0.0007 ZZZX= 1.5166 ZZZY= 0.0003 XXYY= -110.9351 XXZZ= -72.9768 YYZZ= -69.1434 XXYZ= 0.0000 YYXZ= 3.5270 ZZXY= -0.0003 N-N= 2.317576813476D+02 E-N=-1.005910778557D+03 KE= 2.325128402760D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.976 0.000 120.973 11.607 0.001 77.539 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 -0.009024894 0.000000814 0.004128540 2 1 -0.002582022 -0.000000315 -0.009833200 3 6 0.005844116 0.002156220 -0.004179370 4 1 0.000701463 0.001044270 0.009242867 5 1 -0.003743206 0.008019986 -0.002744986 6 6 0.005836845 -0.002149339 -0.004183876 7 1 -0.003740880 -0.008023206 -0.002742941 8 1 0.000698789 -0.001046961 0.009244829 9 6 0.009025495 0.000003308 -0.004135605 10 1 0.002580296 -0.000001424 0.009834177 11 6 -0.005832392 -0.002160707 0.004182420 12 1 -0.000702463 -0.001044037 -0.009245760 13 1 0.003738268 -0.008022148 0.002745190 14 6 -0.005840195 0.002158493 0.004188152 15 1 0.003742260 0.008021688 0.002742197 16 1 -0.000701480 0.001043358 -0.009242633 ------------------------------------------------------------------- Cartesian Forces: Max 0.009834177 RMS 0.005244770 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012664582 RMS 0.004220323 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03856 0.00490 0.00821 0.00998 0.01195 Eigenvalues --- 0.01536 0.02509 0.02618 0.03857 0.03977 Eigenvalues --- 0.04159 0.04305 0.05333 0.05412 0.05420 Eigenvalues --- 0.05606 0.05684 0.05846 0.06157 0.06830 Eigenvalues --- 0.06984 0.07276 0.08290 0.10893 0.11936 Eigenvalues --- 0.13777 0.14645 0.15277 0.37527 0.37939 Eigenvalues --- 0.38061 0.38169 0.38196 0.38308 0.38315 Eigenvalues --- 0.38601 0.38672 0.38734 0.38942 0.45593 Eigenvalues --- 0.49280 0.51989 Eigenvectors required to have negative eigenvalues: R9 R6 D5 D36 D10 1 0.56467 -0.56465 0.11320 0.11319 0.11318 D41 D7 D33 D2 D38 1 0.11318 0.11031 0.11030 0.11029 0.11028 RFO step: Lambda0=1.284257804D-10 Lambda=-4.49494677D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01621583 RMS(Int)= 0.00045726 Iteration 2 RMS(Cart)= 0.00033358 RMS(Int)= 0.00027543 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.01011 0.00000 0.02609 0.02609 2.05915 R2 2.62532 0.01266 0.00000 0.02840 0.02840 2.65372 R3 2.62531 0.01266 0.00000 0.02840 0.02840 2.65371 R4 2.03002 0.00929 0.00000 0.02478 0.02478 2.05480 R5 2.03333 0.00915 0.00000 0.02415 0.02415 2.05748 R6 3.81823 0.00276 0.00000 -0.04500 -0.04500 3.77323 R7 2.03332 0.00915 0.00000 0.02416 0.02416 2.05748 R8 2.03001 0.00929 0.00000 0.02478 0.02478 2.05479 R9 3.81829 0.00277 0.00000 -0.04506 -0.04506 3.77323 R10 2.03306 0.01011 0.00000 0.02609 0.02609 2.05915 R11 2.62530 0.01266 0.00000 0.02842 0.02842 2.65371 R12 2.62532 0.01266 0.00000 0.02839 0.02839 2.65372 R13 2.03001 0.00929 0.00000 0.02478 0.02478 2.05479 R14 2.03333 0.00915 0.00000 0.02415 0.02415 2.05748 R15 2.03333 0.00915 0.00000 0.02415 0.02415 2.05748 R16 2.03002 0.00929 0.00000 0.02478 0.02478 2.05480 A1 2.06280 -0.00025 0.00000 -0.00633 -0.00671 2.05609 A2 2.06279 -0.00025 0.00000 -0.00632 -0.00670 2.05610 A3 2.10321 0.00017 0.00000 -0.00441 -0.00506 2.09816 A4 2.07477 -0.00032 0.00000 -0.01063 -0.01116 2.06361 A5 2.07708 0.00005 0.00000 -0.00688 -0.00758 2.06950 A6 1.77768 0.00058 0.00000 0.02111 0.02110 1.79878 A7 1.98653 -0.00042 0.00000 -0.01484 -0.01538 1.97115 A8 1.68308 -0.00026 0.00000 0.01179 0.01192 1.69500 A9 1.75521 0.00086 0.00000 0.02434 0.02432 1.77953 A10 2.07706 0.00005 0.00000 -0.00685 -0.00755 2.06952 A11 2.07477 -0.00032 0.00000 -0.01064 -0.01117 2.06360 A12 1.77760 0.00058 0.00000 0.02116 0.02115 1.79875 A13 1.98658 -0.00042 0.00000 -0.01489 -0.01543 1.97115 A14 1.75527 0.00086 0.00000 0.02429 0.02427 1.77954 A15 1.68305 -0.00026 0.00000 0.01183 0.01196 1.69501 A16 2.06282 -0.00025 0.00000 -0.00635 -0.00672 2.05610 A17 2.06281 -0.00025 0.00000 -0.00634 -0.00671 2.05610 A18 2.10319 0.00017 0.00000 -0.00439 -0.00503 2.09816 A19 1.77762 0.00058 0.00000 0.02114 0.02114 1.79875 A20 1.68309 -0.00026 0.00000 0.01180 0.01192 1.69501 A21 1.75527 0.00086 0.00000 0.02428 0.02426 1.77954 A22 2.07477 -0.00032 0.00000 -0.01064 -0.01117 2.06360 A23 2.07707 0.00005 0.00000 -0.00686 -0.00755 2.06952 A24 1.98654 -0.00042 0.00000 -0.01485 -0.01539 1.97115 A25 1.77767 0.00058 0.00000 0.02112 0.02111 1.79878 A26 1.75523 0.00086 0.00000 0.02432 0.02430 1.77953 A27 1.68309 -0.00026 0.00000 0.01178 0.01191 1.69500 A28 2.07702 0.00005 0.00000 -0.00683 -0.00753 2.06950 A29 2.07480 -0.00032 0.00000 -0.01066 -0.01119 2.06361 A30 1.98655 -0.00042 0.00000 -0.01486 -0.01540 1.97115 D1 2.87093 -0.00009 0.00000 -0.00801 -0.00783 2.86310 D2 0.31536 0.00130 0.00000 0.05615 0.05594 0.37131 D3 -1.59239 -0.00016 0.00000 0.01544 0.01541 -1.57698 D4 -0.62511 -0.00116 0.00000 -0.06291 -0.06267 -0.68778 D5 3.10250 0.00023 0.00000 0.00125 0.00111 3.10361 D6 1.19475 -0.00122 0.00000 -0.03946 -0.03943 1.15532 D7 -0.31548 -0.00129 0.00000 -0.05610 -0.05589 -0.37137 D8 -2.87113 0.00010 0.00000 0.00813 0.00795 -2.86317 D9 1.59229 0.00016 0.00000 -0.01540 -0.01537 1.57692 D10 -3.10262 -0.00023 0.00000 -0.00119 -0.00105 -3.10367 D11 0.62492 0.00116 0.00000 0.06303 0.06279 0.68771 D12 -1.19485 0.00122 0.00000 0.03950 0.03947 -1.15538 D13 -0.95928 0.00066 0.00000 0.01215 0.01241 -0.94687 D14 -3.10426 0.00008 0.00000 0.00297 0.00299 -3.10126 D15 1.15867 0.00039 0.00000 0.01010 0.01026 1.16893 D16 1.15863 0.00040 0.00000 0.01013 0.01029 1.16892 D17 -0.98634 -0.00019 0.00000 0.00095 0.00087 -0.98547 D18 -3.00660 0.00013 0.00000 0.00808 0.00814 -2.99847 D19 -3.10431 0.00008 0.00000 0.00302 0.00305 -3.10127 D20 1.03390 -0.00050 0.00000 -0.00616 -0.00637 1.02752 D21 -0.98637 -0.00019 0.00000 0.00097 0.00089 -0.98547 D22 0.95956 -0.00066 0.00000 -0.01228 -0.01254 0.94701 D23 -1.15834 -0.00040 0.00000 -0.01026 -0.01042 -1.16876 D24 3.10458 -0.00008 0.00000 -0.00313 -0.00316 3.10142 D25 3.10456 -0.00008 0.00000 -0.00312 -0.00314 3.10142 D26 0.98666 0.00019 0.00000 -0.00110 -0.00102 0.98564 D27 -1.03360 0.00050 0.00000 0.00603 0.00624 -1.02736 D28 -1.15833 -0.00040 0.00000 -0.01027 -0.01043 -1.16876 D29 3.00696 -0.00013 0.00000 -0.00826 -0.00831 2.99865 D30 0.98670 0.00018 0.00000 -0.00113 -0.00105 0.98565 D31 1.59232 0.00016 0.00000 -0.01542 -0.01539 1.57693 D32 -2.87105 0.00009 0.00000 0.00806 0.00788 -2.86316 D33 -0.31548 -0.00129 0.00000 -0.05609 -0.05588 -0.37136 D34 -1.19488 0.00123 0.00000 0.03953 0.03949 -1.15539 D35 0.62494 0.00116 0.00000 0.06300 0.06276 0.68770 D36 -3.10267 -0.00022 0.00000 -0.00114 -0.00100 -3.10367 D37 -1.59244 -0.00016 0.00000 0.01548 0.01544 -1.57700 D38 0.31531 0.00130 0.00000 0.05619 0.05598 0.37129 D39 2.87087 -0.00009 0.00000 -0.00796 -0.00778 2.86308 D40 1.19476 -0.00122 0.00000 -0.03947 -0.03944 1.15532 D41 3.10251 0.00023 0.00000 0.00124 0.00110 3.10361 D42 -0.62512 -0.00116 0.00000 -0.06291 -0.06266 -0.68778 Item Value Threshold Converged? Maximum Force 0.012665 0.000450 NO RMS Force 0.004220 0.000300 NO Maximum Displacement 0.036657 0.001800 NO RMS Displacement 0.016075 0.001200 NO Predicted change in Energy=-2.374941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430020 0.000132 -0.274289 2 1 0 -1.818103 0.000143 -1.292494 3 6 0 -0.966408 1.217569 0.250050 4 1 0 -0.827263 1.294699 1.325700 5 1 0 -1.315849 2.145236 -0.200221 6 6 0 -0.966631 -1.217362 0.250110 7 1 0 -1.316276 -2.144998 -0.200070 8 1 0 -0.827440 -1.294428 1.325757 9 6 0 1.430029 -0.000153 0.274287 10 1 0 1.818123 -0.000226 1.292488 11 6 0 0.966398 -1.217550 -0.250120 12 1 0 0.827190 -1.294583 -1.325768 13 1 0 1.315859 -2.145260 0.200049 14 6 0 0.966659 1.217379 -0.250045 15 1 0 1.316287 2.144972 0.200237 16 1 0 0.827535 1.294547 -1.325694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089656 0.000000 3 C 1.404286 2.141717 0.000000 4 H 2.144570 3.084247 1.087351 0.000000 5 H 2.149417 2.459013 1.088771 1.813991 0.000000 6 C 1.404285 2.141717 2.434931 2.736196 3.410546 7 H 2.149425 2.459035 3.410552 3.794551 4.290234 8 H 2.144560 3.084245 2.736162 2.589127 3.794529 9 C 2.912184 3.606268 2.688186 2.806684 3.516774 10 H 3.606275 4.461420 3.212991 2.945505 4.080805 11 C 2.688151 3.212907 3.148923 3.465808 4.064416 12 H 2.806580 2.945335 3.465703 4.058555 4.206165 13 H 3.516754 4.080706 4.064463 4.206350 5.049204 14 C 2.688187 3.212984 1.996708 2.388955 2.464396 15 H 3.516777 4.080802 2.464398 2.566016 2.662426 16 H 2.806692 2.945503 2.388959 3.125419 2.566020 6 7 8 9 10 6 C 0.000000 7 H 1.088770 0.000000 8 H 1.087351 1.813995 0.000000 9 C 2.688152 3.516754 2.806582 0.000000 10 H 3.212916 4.080714 2.945347 1.089656 0.000000 11 C 1.996705 2.464400 2.388966 1.404283 2.141717 12 H 2.388963 2.566096 3.125442 2.144560 3.084246 13 H 2.464399 2.662373 2.566099 2.149426 2.459037 14 C 3.148926 4.064464 3.465707 1.404286 2.141719 15 H 4.064418 5.049205 4.206167 2.149414 2.459009 16 H 3.465815 4.206355 4.058562 2.144571 3.084247 11 12 13 14 15 11 C 0.000000 12 H 1.087350 0.000000 13 H 1.088770 1.813992 0.000000 14 C 2.434929 2.736162 3.410553 0.000000 15 H 3.410542 3.794528 4.290232 1.088771 0.000000 16 H 2.736197 2.589129 3.794552 1.087351 1.813992 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 1.431486 0.000013 0.266556 2 1 0 1.825066 -0.000010 1.282649 3 6 0 0.965144 1.217488 -0.255267 4 1 0 0.820195 1.294633 -1.330148 5 1 0 1.317087 2.145127 0.193113 6 6 0 0.965174 -1.217442 -0.255334 7 1 0 1.317172 -2.145107 0.192946 8 1 0 0.820166 -1.294494 -1.330214 9 6 0 -1.431485 -0.000043 -0.266557 10 1 0 -1.825075 -0.000081 -1.282646 11 6 0 -0.965125 -1.217478 0.255334 12 1 0 -0.820112 -1.294525 1.330213 13 1 0 -1.317086 -2.145159 -0.192943 14 6 0 -0.965192 1.217451 0.255267 15 1 0 -1.317175 2.145073 -0.193116 16 1 0 -0.820252 1.294604 1.330149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176631 4.0190607 2.4439974 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2065863550 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\CHAIR OPT+FREQ 1ST TRY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000001 -0.002831 0.000040 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556904878 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0101 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 -0.001429610 0.000000811 0.000804834 2 1 0.000122180 -0.000000186 -0.000603588 3 6 0.001311017 0.000203062 -0.000736569 4 1 -0.000136809 0.000158041 0.000507845 5 1 -0.000281547 0.000418610 -0.000029528 6 6 0.001310696 -0.000202144 -0.000736671 7 1 -0.000281284 -0.000418521 -0.000030430 8 1 -0.000137161 -0.000159557 0.000507993 9 6 0.001430287 0.000001258 -0.000805686 10 1 -0.000122643 -0.000000153 0.000603861 11 6 -0.001310907 -0.000203636 0.000736541 12 1 0.000137085 -0.000159176 -0.000508101 13 1 0.000281275 -0.000418205 0.000030598 14 6 -0.001310507 0.000203049 0.000737401 15 1 0.000281435 0.000418759 0.000029261 16 1 0.000136493 0.000157987 -0.000507760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430287 RMS 0.000605234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855739 RMS 0.000268975 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.03855 0.00490 0.00871 0.01045 0.01195 Eigenvalues --- 0.01538 0.02508 0.02618 0.03855 0.03976 Eigenvalues --- 0.04157 0.04308 0.05332 0.05409 0.05425 Eigenvalues --- 0.05603 0.05682 0.05844 0.06160 0.06825 Eigenvalues --- 0.06981 0.07274 0.08311 0.10885 0.11916 Eigenvalues --- 0.13763 0.14645 0.15267 0.37524 0.37939 Eigenvalues --- 0.37980 0.38169 0.38196 0.38299 0.38315 Eigenvalues --- 0.38519 0.38601 0.38672 0.38941 0.45589 Eigenvalues --- 0.49279 0.51559 Eigenvectors required to have negative eigenvalues: R9 R6 D5 D36 D10 1 -0.56629 0.56626 -0.11121 -0.11120 -0.11119 D41 D7 D33 D2 D38 1 -0.11119 -0.10802 -0.10801 -0.10800 -0.10799 RFO step: Lambda0=1.231417746D-12 Lambda=-1.32784336D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00573703 RMS(Int)= 0.00006889 Iteration 2 RMS(Cart)= 0.00004972 RMS(Int)= 0.00004952 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R2 2.65372 0.00086 0.00000 0.00503 0.00503 2.65874 R3 2.65371 0.00086 0.00000 0.00503 0.00503 2.65874 R4 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R5 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R6 3.77323 -0.00027 0.00000 -0.04552 -0.04552 3.72771 R7 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R8 2.05479 0.00049 0.00000 0.00223 0.00223 2.05703 R9 3.77323 -0.00027 0.00000 -0.04551 -0.04551 3.72771 R10 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R11 2.65371 0.00086 0.00000 0.00503 0.00503 2.65874 R12 2.65372 0.00085 0.00000 0.00503 0.00503 2.65874 R13 2.05479 0.00049 0.00000 0.00223 0.00223 2.05703 R14 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R15 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R16 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 A1 2.05609 -0.00006 0.00000 -0.00242 -0.00248 2.05361 A2 2.05610 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A3 2.09816 0.00004 0.00000 -0.00385 -0.00398 2.09417 A4 2.06361 -0.00007 0.00000 -0.00402 -0.00415 2.05947 A5 2.06950 0.00002 0.00000 -0.00454 -0.00462 2.06488 A6 1.79878 0.00008 0.00000 0.00853 0.00855 1.80734 A7 1.97115 -0.00009 0.00000 -0.00641 -0.00651 1.96464 A8 1.69500 0.00005 0.00000 0.00914 0.00915 1.70415 A9 1.77953 0.00009 0.00000 0.00647 0.00647 1.78600 A10 2.06952 0.00002 0.00000 -0.00455 -0.00463 2.06488 A11 2.06360 -0.00007 0.00000 -0.00400 -0.00413 2.05947 A12 1.79875 0.00008 0.00000 0.00856 0.00858 1.80733 A13 1.97115 -0.00009 0.00000 -0.00641 -0.00651 1.96464 A14 1.77954 0.00009 0.00000 0.00646 0.00646 1.78600 A15 1.69501 0.00005 0.00000 0.00913 0.00914 1.70415 A16 2.05610 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A17 2.05610 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A18 2.09816 0.00004 0.00000 -0.00385 -0.00398 2.09417 A19 1.79875 0.00008 0.00000 0.00856 0.00858 1.80733 A20 1.69501 0.00005 0.00000 0.00913 0.00914 1.70415 A21 1.77954 0.00009 0.00000 0.00646 0.00646 1.78600 A22 2.06360 -0.00007 0.00000 -0.00401 -0.00414 2.05947 A23 2.06952 0.00002 0.00000 -0.00455 -0.00464 2.06488 A24 1.97115 -0.00009 0.00000 -0.00641 -0.00651 1.96464 A25 1.79878 0.00008 0.00000 0.00854 0.00856 1.80734 A26 1.77953 0.00009 0.00000 0.00646 0.00647 1.78600 A27 1.69500 0.00005 0.00000 0.00914 0.00915 1.70415 A28 2.06950 0.00002 0.00000 -0.00453 -0.00462 2.06488 A29 2.06361 -0.00007 0.00000 -0.00402 -0.00415 2.05947 A30 1.97115 -0.00009 0.00000 -0.00641 -0.00651 1.96464 D1 2.86310 -0.00002 0.00000 -0.00608 -0.00605 2.85705 D2 0.37131 0.00025 0.00000 0.02026 0.02022 0.39153 D3 -1.57698 0.00007 0.00000 0.00864 0.00863 -1.56835 D4 -0.68778 -0.00027 0.00000 -0.02985 -0.02980 -0.71758 D5 3.10361 -0.00001 0.00000 -0.00351 -0.00352 3.10009 D6 1.15532 -0.00019 0.00000 -0.01513 -0.01512 1.14020 D7 -0.37137 -0.00025 0.00000 -0.02022 -0.02018 -0.39154 D8 -2.86317 0.00002 0.00000 0.00614 0.00611 -2.85706 D9 1.57692 -0.00007 0.00000 -0.00859 -0.00858 1.56834 D10 -3.10367 0.00001 0.00000 0.00355 0.00357 -3.10010 D11 0.68771 0.00027 0.00000 0.02991 0.02986 0.71756 D12 -1.15538 0.00019 0.00000 0.01518 0.01517 -1.14022 D13 -0.94687 0.00012 0.00000 0.00336 0.00338 -0.94349 D14 -3.10126 0.00003 0.00000 0.00219 0.00219 -3.09907 D15 1.16893 0.00008 0.00000 0.00470 0.00472 1.17365 D16 1.16892 0.00008 0.00000 0.00470 0.00472 1.17365 D17 -0.98547 -0.00001 0.00000 0.00353 0.00354 -0.98193 D18 -2.99847 0.00005 0.00000 0.00604 0.00607 -2.99240 D19 -3.10127 0.00003 0.00000 0.00220 0.00220 -3.09907 D20 1.02752 -0.00006 0.00000 0.00103 0.00102 1.02854 D21 -0.98547 -0.00001 0.00000 0.00354 0.00354 -0.98193 D22 0.94701 -0.00012 0.00000 -0.00348 -0.00349 0.94352 D23 -1.16876 -0.00008 0.00000 -0.00483 -0.00485 -1.17361 D24 3.10142 -0.00003 0.00000 -0.00232 -0.00232 3.09910 D25 3.10142 -0.00003 0.00000 -0.00232 -0.00232 3.09910 D26 0.98564 0.00000 0.00000 -0.00367 -0.00368 0.98197 D27 -1.02736 0.00006 0.00000 -0.00116 -0.00115 -1.02851 D28 -1.16876 -0.00008 0.00000 -0.00483 -0.00485 -1.17361 D29 2.99865 -0.00005 0.00000 -0.00618 -0.00621 2.99244 D30 0.98565 0.00000 0.00000 -0.00368 -0.00368 0.98197 D31 1.57693 -0.00007 0.00000 -0.00859 -0.00859 1.56834 D32 -2.86316 0.00002 0.00000 0.00613 0.00610 -2.85706 D33 -0.37136 -0.00025 0.00000 -0.02022 -0.02018 -0.39154 D34 -1.15539 0.00019 0.00000 0.01519 0.01517 -1.14022 D35 0.68770 0.00027 0.00000 0.02991 0.02986 0.71756 D36 -3.10367 0.00001 0.00000 0.00356 0.00357 -3.10010 D37 -1.57700 0.00007 0.00000 0.00865 0.00864 -1.56836 D38 0.37129 0.00025 0.00000 0.02027 0.02024 0.39153 D39 2.86308 -0.00002 0.00000 -0.00607 -0.00604 2.85705 D40 1.15532 -0.00019 0.00000 -0.01513 -0.01512 1.14020 D41 3.10361 -0.00001 0.00000 -0.00351 -0.00352 3.10009 D42 -0.68778 -0.00027 0.00000 -0.02985 -0.02980 -0.71758 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.022184 0.001800 NO RMS Displacement 0.005730 0.001200 NO Predicted change in Energy=-6.722234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429830 0.000147 -0.271699 2 1 0 -1.814396 0.000183 -1.292242 3 6 0 -0.954668 1.218475 0.247337 4 1 0 -0.824978 1.298862 1.325121 5 1 0 -1.311207 2.145504 -0.201293 6 6 0 -0.954907 -1.218272 0.247341 7 1 0 -1.311633 -2.145234 -0.201275 8 1 0 -0.825218 -1.298673 1.325125 9 6 0 1.429841 -0.000140 0.271696 10 1 0 1.814410 -0.000188 1.292238 11 6 0 0.954676 -1.218460 -0.247353 12 1 0 0.824971 -1.298828 -1.325137 13 1 0 1.311218 -2.145497 0.201256 14 6 0 0.954922 1.218287 -0.247330 15 1 0 1.311645 2.145241 0.201307 16 1 0 0.825247 1.298708 -1.325114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090596 0.000000 3 C 1.406947 2.143285 0.000000 4 H 2.145307 3.084819 1.088532 0.000000 5 H 2.149787 2.458815 1.089849 1.811949 0.000000 6 C 1.406947 2.143285 2.436747 2.741251 3.412214 7 H 2.149788 2.458819 3.412216 3.798489 4.290738 8 H 2.145305 3.084819 2.741244 2.597535 3.798485 9 C 2.910841 3.601524 2.677966 2.807369 3.512954 10 H 3.601526 4.455084 3.200743 2.941936 4.074814 11 C 2.677959 3.200726 3.135119 3.460745 4.056180 12 H 2.807346 2.941899 3.460723 4.061305 4.205912 13 H 3.512950 4.074794 4.056190 4.205950 5.044982 14 C 2.677965 3.200741 1.972620 2.376371 2.448916 15 H 3.512954 4.074812 2.448916 2.558217 2.653571 16 H 2.807368 2.941933 2.376371 3.122017 2.558217 6 7 8 9 10 6 C 0.000000 7 H 1.089848 0.000000 8 H 1.088532 1.811950 0.000000 9 C 2.677958 3.512949 2.807346 0.000000 10 H 3.200727 4.074795 2.941901 1.090596 0.000000 11 C 1.972620 2.448916 2.376372 1.406947 2.143285 12 H 2.376372 2.558231 3.122020 2.145305 3.084819 13 H 2.448917 2.653560 2.558232 2.149788 2.458819 14 C 3.135118 4.056189 3.460722 1.406947 2.143285 15 H 4.056179 5.044981 4.205911 2.149786 2.458814 16 H 3.460745 4.205950 4.061304 2.145307 3.084819 11 12 13 14 15 11 C 0.000000 12 H 1.088532 0.000000 13 H 1.089848 1.811950 0.000000 14 C 2.436747 2.741245 3.412216 0.000000 15 H 3.412214 3.798485 4.290737 1.089849 0.000000 16 H 2.741251 2.597536 3.798489 1.088532 1.811949 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 1.431795 -0.000015 0.261175 2 1 0 1.823857 -0.000024 1.278862 3 6 0 0.952961 1.218367 -0.254348 4 1 0 0.815356 1.298772 -1.331150 5 1 0 1.312889 2.145355 0.191650 6 6 0 0.952936 -1.218380 -0.254363 7 1 0 1.312853 -2.145383 0.191616 8 1 0 0.815316 -1.298763 -1.331163 9 6 0 -1.431795 0.000009 -0.261175 10 1 0 -1.823859 0.000006 -1.278861 11 6 0 -0.952957 -1.218365 0.254362 12 1 0 -0.815337 -1.298751 1.331163 13 1 0 -1.312888 -2.145361 -0.191616 14 6 0 -0.952940 1.218382 0.254349 15 1 0 -1.312853 2.145376 -0.191650 16 1 0 -0.815334 1.298785 1.331150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155669 4.0607682 2.4562842 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5405350368 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\CHAIR OPT+FREQ 1ST TRY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001254 0.000014 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556981070 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0102 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 -0.000190762 0.000000044 -0.000055246 2 1 0.000060081 -0.000000042 0.000033290 3 6 0.000194943 0.000157594 -0.000019726 4 1 -0.000031106 0.000028742 -0.000018727 5 1 0.000004372 -0.000019764 0.000028470 6 6 0.000194732 -0.000157471 -0.000019743 7 1 0.000004423 0.000019837 0.000028339 8 1 -0.000031330 -0.000029007 -0.000018745 9 6 0.000190662 0.000000124 0.000055140 10 1 -0.000060192 -0.000000046 -0.000033306 11 6 -0.000194715 -0.000157420 0.000019816 12 1 0.000031287 -0.000028970 0.000018728 13 1 -0.000004431 0.000019847 -0.000028329 14 6 -0.000194676 0.000157545 0.000019818 15 1 -0.000004365 -0.000019753 -0.000028534 16 1 0.000031078 0.000028741 0.000018756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194943 RMS 0.000085918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169943 RMS 0.000043253 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03854 0.00490 0.00777 0.01001 0.01194 Eigenvalues --- 0.01537 0.02508 0.02617 0.03853 0.03974 Eigenvalues --- 0.04155 0.04305 0.05331 0.05406 0.05425 Eigenvalues --- 0.05600 0.05679 0.05843 0.06161 0.06821 Eigenvalues --- 0.06978 0.07272 0.08312 0.10876 0.11894 Eigenvalues --- 0.13749 0.14636 0.15255 0.37521 0.37938 Eigenvalues --- 0.37980 0.38169 0.38196 0.38300 0.38315 Eigenvalues --- 0.38523 0.38601 0.38672 0.38940 0.45586 Eigenvalues --- 0.49278 0.51431 Eigenvectors required to have negative eigenvalues: R9 R6 D5 D36 D10 1 -0.56664 0.56662 -0.11051 -0.11050 -0.11049 D41 D7 D33 D2 D38 1 -0.11049 -0.10717 -0.10716 -0.10715 -0.10715 RFO step: Lambda0=2.325917237D-14 Lambda=-4.01540176D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133479 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R2 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R3 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R4 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R5 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R6 3.72771 -0.00010 0.00000 -0.00959 -0.00959 3.71812 R7 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R8 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R9 3.72771 -0.00010 0.00000 -0.00959 -0.00959 3.71812 R10 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R11 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R12 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R13 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R14 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R15 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R16 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 A1 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A2 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A3 2.09417 0.00003 0.00000 -0.00060 -0.00061 2.09356 A4 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A5 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A6 1.80734 -0.00001 0.00000 0.00142 0.00142 1.80876 A7 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A8 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A9 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A10 2.06488 0.00002 0.00000 -0.00096 -0.00097 2.06392 A11 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A12 1.80733 -0.00001 0.00000 0.00142 0.00143 1.80876 A13 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A14 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A15 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A16 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A17 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A18 2.09417 0.00003 0.00000 -0.00060 -0.00061 2.09356 A19 1.80733 -0.00001 0.00000 0.00142 0.00143 1.80876 A20 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A21 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A22 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A23 2.06488 0.00002 0.00000 -0.00096 -0.00097 2.06392 A24 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A25 1.80734 -0.00001 0.00000 0.00142 0.00142 1.80876 A26 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A27 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A28 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A29 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A30 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 D1 2.85705 0.00000 0.00000 -0.00143 -0.00143 2.85562 D2 0.39153 0.00002 0.00000 0.00328 0.00328 0.39481 D3 -1.56835 0.00002 0.00000 0.00151 0.00151 -1.56684 D4 -0.71758 -0.00002 0.00000 -0.00548 -0.00548 -0.72306 D5 3.10009 0.00000 0.00000 -0.00077 -0.00077 3.09932 D6 1.14020 0.00000 0.00000 -0.00254 -0.00254 1.13766 D7 -0.39154 -0.00002 0.00000 -0.00327 -0.00327 -0.39481 D8 -2.85706 0.00000 0.00000 0.00145 0.00145 -2.85562 D9 1.56834 -0.00002 0.00000 -0.00150 -0.00150 1.56684 D10 -3.10010 0.00000 0.00000 0.00078 0.00078 -3.09932 D11 0.71756 0.00002 0.00000 0.00550 0.00550 0.72306 D12 -1.14022 0.00000 0.00000 0.00255 0.00255 -1.13766 D13 -0.94349 0.00003 0.00000 0.00064 0.00064 -0.94285 D14 -3.09907 0.00001 0.00000 0.00067 0.00067 -3.09840 D15 1.17365 0.00002 0.00000 0.00113 0.00113 1.17478 D16 1.17365 0.00002 0.00000 0.00113 0.00113 1.17478 D17 -0.98193 0.00001 0.00000 0.00115 0.00115 -0.98078 D18 -2.99240 0.00002 0.00000 0.00162 0.00162 -2.99078 D19 -3.09907 0.00001 0.00000 0.00067 0.00067 -3.09840 D20 1.02854 -0.00001 0.00000 0.00069 0.00069 1.02923 D21 -0.98193 0.00001 0.00000 0.00115 0.00116 -0.98078 D22 0.94352 -0.00003 0.00000 -0.00067 -0.00067 0.94285 D23 -1.17361 -0.00002 0.00000 -0.00116 -0.00117 -1.17478 D24 3.09910 -0.00001 0.00000 -0.00070 -0.00070 3.09840 D25 3.09910 -0.00001 0.00000 -0.00070 -0.00070 3.09840 D26 0.98197 -0.00001 0.00000 -0.00119 -0.00119 0.98078 D27 -1.02851 0.00001 0.00000 -0.00072 -0.00072 -1.02923 D28 -1.17361 -0.00002 0.00000 -0.00117 -0.00117 -1.17478 D29 2.99244 -0.00002 0.00000 -0.00166 -0.00166 2.99078 D30 0.98197 -0.00001 0.00000 -0.00119 -0.00119 0.98078 D31 1.56834 -0.00002 0.00000 -0.00150 -0.00150 1.56684 D32 -2.85706 0.00000 0.00000 0.00145 0.00145 -2.85562 D33 -0.39154 -0.00002 0.00000 -0.00327 -0.00327 -0.39481 D34 -1.14022 0.00000 0.00000 0.00255 0.00255 -1.13766 D35 0.71756 0.00002 0.00000 0.00550 0.00550 0.72306 D36 -3.10010 0.00000 0.00000 0.00078 0.00078 -3.09932 D37 -1.56836 0.00002 0.00000 0.00151 0.00151 -1.56684 D38 0.39153 0.00002 0.00000 0.00328 0.00328 0.39481 D39 2.85705 0.00000 0.00000 -0.00143 -0.00143 2.85562 D40 1.14020 0.00000 0.00000 -0.00254 -0.00254 1.13766 D41 3.10009 0.00000 0.00000 -0.00077 -0.00077 3.09932 D42 -0.71758 -0.00002 0.00000 -0.00548 -0.00548 -0.72306 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004731 0.001800 NO RMS Displacement 0.001335 0.001200 NO Predicted change in Energy=-2.007669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429338 0.000151 -0.271192 2 1 0 -1.813299 0.000193 -1.291902 3 6 0 -0.952165 1.218736 0.246882 4 1 0 -0.824341 1.299979 1.324886 5 1 0 -1.309912 2.145404 -0.201614 6 6 0 -0.952407 -1.218534 0.246873 7 1 0 -1.310338 -2.145127 -0.201631 8 1 0 -0.824599 -1.299810 1.324876 9 6 0 1.429349 -0.000136 0.271189 10 1 0 1.813310 -0.000178 1.291899 11 6 0 0.952176 -1.218721 -0.246885 12 1 0 0.824352 -1.299964 -1.324889 13 1 0 1.309923 -2.145389 0.201611 14 6 0 0.952419 1.218548 -0.246875 15 1 0 1.310350 2.145142 0.201628 16 1 0 0.824611 1.299825 -1.324879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143421 0.000000 4 H 2.145470 3.084649 1.088592 0.000000 5 H 2.149701 2.458466 1.089883 1.811278 0.000000 6 C 1.407496 2.143421 2.437270 2.742520 3.412481 7 H 2.149701 2.458466 3.412481 3.799368 4.290531 8 H 2.145470 3.084649 2.742521 2.599789 3.799369 9 C 2.909685 3.599725 2.675415 2.807079 3.511472 10 H 3.599725 4.452900 3.197759 2.940867 4.072913 11 C 2.675416 3.197759 3.132334 3.459816 4.054187 12 H 2.807079 2.940867 3.459816 4.061921 4.205637 13 H 3.511472 4.072913 4.054187 4.205638 5.043514 14 C 2.675416 3.197760 1.967546 2.373593 2.445250 15 H 3.511472 4.072913 2.445250 2.555957 2.651108 16 H 2.807080 2.940867 2.373592 3.120946 2.555957 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811278 0.000000 9 C 2.675415 3.511471 2.807079 0.000000 10 H 3.197759 4.072913 2.940867 1.090539 0.000000 11 C 1.967546 2.445250 2.373592 1.407496 2.143421 12 H 2.373593 2.555957 3.120946 2.145470 3.084649 13 H 2.445250 2.651108 2.555957 2.149701 2.458466 14 C 3.132334 4.054187 3.459816 1.407496 2.143421 15 H 4.054187 5.043514 4.205638 2.149701 2.458466 16 H 3.459816 4.205638 4.061921 2.145470 3.084649 11 12 13 14 15 11 C 0.000000 12 H 1.088592 0.000000 13 H 1.089883 1.811278 0.000000 14 C 2.437269 2.742520 3.412481 0.000000 15 H 3.412481 3.799368 4.290531 1.089883 0.000000 16 H 2.742520 2.599788 3.799368 1.088592 1.811278 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 1.431388 0.000001 0.260182 2 1 0 1.823194 0.000001 1.277907 3 6 0 0.950363 1.218636 -0.254200 4 1 0 0.814254 1.299895 -1.331189 5 1 0 1.311642 2.145266 0.191532 6 6 0 0.950365 -1.218634 -0.254200 7 1 0 1.311645 -2.145264 0.191532 8 1 0 0.814256 -1.299894 -1.331189 9 6 0 -1.431388 -0.000001 -0.260182 10 1 0 -1.823193 -0.000001 -1.277907 11 6 0 -0.950363 -1.218635 0.254200 12 1 0 -0.814254 -1.299895 1.331189 13 1 0 -1.311642 -2.145266 -0.191532 14 6 0 -0.950365 1.218634 0.254200 15 1 0 -1.311645 2.145265 -0.191532 16 1 0 -0.814256 1.299894 1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147764 4.0709076 2.4592540 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276642758 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\CHAIR OPT+FREQ 1ST TRY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000234 -0.000005 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.556983030 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0102 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 -0.000016160 0.000000057 -0.000034692 2 1 0.000005177 -0.000000003 0.000007512 3 6 0.000001525 0.000024970 0.000014209 4 1 -0.000004216 -0.000000333 -0.000007503 5 1 0.000002310 -0.000006037 -0.000001020 6 6 0.000001579 -0.000025030 0.000014168 7 1 0.000002299 0.000006025 -0.000001011 8 1 -0.000004244 0.000000344 -0.000007476 9 6 0.000016373 0.000000016 0.000034701 10 1 -0.000005159 -0.000000015 -0.000007449 11 6 -0.000001667 -0.000025106 -0.000014249 12 1 0.000004240 0.000000348 0.000007494 13 1 -0.000002297 0.000006009 0.000001042 14 6 -0.000001747 0.000025156 -0.000014259 15 1 -0.000002275 -0.000006040 0.000001034 16 1 0.000004263 -0.000000360 0.000007500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034701 RMS 0.000011992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022430 RMS 0.000005475 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03854 0.00490 0.00787 0.01006 0.01194 Eigenvalues --- 0.01537 0.02508 0.02617 0.03853 0.03974 Eigenvalues --- 0.04154 0.04305 0.05331 0.05406 0.05423 Eigenvalues --- 0.05599 0.05679 0.05843 0.06157 0.06820 Eigenvalues --- 0.06977 0.07271 0.08304 0.10874 0.11890 Eigenvalues --- 0.13746 0.14633 0.15253 0.37521 0.37938 Eigenvalues --- 0.37964 0.38169 0.38196 0.38298 0.38315 Eigenvalues --- 0.38514 0.38601 0.38672 0.38940 0.45586 Eigenvalues --- 0.49278 0.51443 Eigenvectors required to have negative eigenvalues: R9 R6 D5 D36 D10 1 -0.56671 0.56669 -0.11038 -0.11037 -0.11037 D41 D7 D33 D2 D38 1 -0.11036 -0.10702 -0.10701 -0.10700 -0.10700 RFO step: Lambda0=3.469446952D-17 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R2 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R5 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R6 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R10 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R11 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R14 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A3 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A9 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A17 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A18 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A19 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A20 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A21 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A22 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A23 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A24 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D2 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D3 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D4 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D5 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D6 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D7 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D8 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D9 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D10 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D11 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D12 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D13 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D14 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D15 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D16 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D17 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D18 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D19 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D20 1.02923 0.00000 0.00000 0.00003 0.00003 1.02926 D21 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D22 0.94285 0.00000 0.00000 0.00002 0.00002 0.94286 D23 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D24 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D25 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D26 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D27 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02926 D28 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D29 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D30 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D31 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D32 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D33 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D34 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D35 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D36 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D37 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D38 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D39 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D40 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D41 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D42 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.428072D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9675 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6354 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9524 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9645 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.2537 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6341 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4945 -DE/DX = 0.0 ! ! A8 A(4,3,14) 97.7502 -DE/DX = 0.0 ! ! A9 A(5,3,14) 102.3893 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9645 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,11) 102.3892 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.7501 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6354 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9524 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(6,11,12) 97.7501 -DE/DX = 0.0 ! ! A21 A(6,11,13) 102.3892 -DE/DX = 0.0 ! ! A22 A(9,11,12) 117.9645 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.2537 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4945 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(3,14,15) 102.3892 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 163.6147 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 22.6211 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.7736 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -41.4284 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.578 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 65.1833 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -22.6211 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -163.6147 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7736 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.578 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 41.4284 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.1833 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.021 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.5253 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 67.3099 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 67.3099 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.1943 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -171.3591 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -177.5253 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 58.9705 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.1943 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.0211 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -67.3099 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 177.5253 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.5253 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.1943 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -58.9705 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -67.3099 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 171.3591 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.1943 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.7736 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -163.6147 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -22.6211 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -65.1834 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 41.4284 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -177.578 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -89.7736 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 22.6211 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 163.6147 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.1834 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.578 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -41.4283 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429338 0.000151 -0.271192 2 1 0 -1.813299 0.000193 -1.291902 3 6 0 -0.952165 1.218736 0.246882 4 1 0 -0.824341 1.299979 1.324886 5 1 0 -1.309912 2.145404 -0.201614 6 6 0 -0.952407 -1.218534 0.246873 7 1 0 -1.310338 -2.145127 -0.201631 8 1 0 -0.824599 -1.299810 1.324876 9 6 0 1.429349 -0.000136 0.271189 10 1 0 1.813310 -0.000178 1.291899 11 6 0 0.952176 -1.218721 -0.246885 12 1 0 0.824352 -1.299964 -1.324889 13 1 0 1.309923 -2.145389 0.201611 14 6 0 0.952419 1.218548 -0.246875 15 1 0 1.310350 2.145142 0.201628 16 1 0 0.824611 1.299825 -1.324879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143421 0.000000 4 H 2.145470 3.084649 1.088592 0.000000 5 H 2.149701 2.458466 1.089883 1.811278 0.000000 6 C 1.407496 2.143421 2.437270 2.742520 3.412481 7 H 2.149701 2.458466 3.412481 3.799368 4.290531 8 H 2.145470 3.084649 2.742521 2.599789 3.799369 9 C 2.909685 3.599725 2.675415 2.807079 3.511472 10 H 3.599725 4.452900 3.197759 2.940867 4.072913 11 C 2.675416 3.197759 3.132334 3.459816 4.054187 12 H 2.807079 2.940867 3.459816 4.061921 4.205637 13 H 3.511472 4.072913 4.054187 4.205638 5.043514 14 C 2.675416 3.197760 1.967546 2.373593 2.445250 15 H 3.511472 4.072913 2.445250 2.555957 2.651108 16 H 2.807080 2.940867 2.373592 3.120946 2.555957 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811278 0.000000 9 C 2.675415 3.511471 2.807079 0.000000 10 H 3.197759 4.072913 2.940867 1.090539 0.000000 11 C 1.967546 2.445250 2.373592 1.407496 2.143421 12 H 2.373593 2.555957 3.120946 2.145470 3.084649 13 H 2.445250 2.651108 2.555957 2.149701 2.458466 14 C 3.132334 4.054187 3.459816 1.407496 2.143421 15 H 4.054187 5.043514 4.205638 2.149701 2.458466 16 H 3.459816 4.205638 4.061921 2.145470 3.084649 11 12 13 14 15 11 C 0.000000 12 H 1.088592 0.000000 13 H 1.089883 1.811278 0.000000 14 C 2.437269 2.742520 3.412481 0.000000 15 H 3.412481 3.799368 4.290531 1.089883 0.000000 16 H 2.742520 2.599788 3.799368 1.088592 1.811278 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 1.431388 0.000001 0.260182 2 1 0 1.823194 0.000001 1.277907 3 6 0 0.950363 1.218636 -0.254200 4 1 0 0.814254 1.299895 -1.331189 5 1 0 1.311642 2.145266 0.191532 6 6 0 0.950365 -1.218634 -0.254200 7 1 0 1.311645 -2.145264 0.191532 8 1 0 0.814256 -1.299894 -1.331189 9 6 0 -1.431388 -0.000001 -0.260182 10 1 0 -1.823193 -0.000001 -1.277907 11 6 0 -0.950363 -1.218635 0.254200 12 1 0 -0.814254 -1.299895 1.331189 13 1 0 -1.311642 -2.145266 -0.191532 14 6 0 -0.950365 1.218634 0.254200 15 1 0 -1.311645 2.145265 -0.191532 16 1 0 -0.814256 1.299894 1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147764 4.0709076 2.4592540 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831592 0.377856 0.552866 -0.033089 -0.028095 0.552866 2 H 0.377856 0.616932 -0.053272 0.005619 -0.007270 -0.053272 3 C 0.552866 -0.053272 5.092114 0.375396 0.359563 -0.047609 4 H -0.033089 0.005619 0.375396 0.575624 -0.041723 -0.008052 5 H -0.028095 -0.007270 0.359563 -0.041723 0.577363 0.005478 6 C 0.552866 -0.053272 -0.047609 -0.008052 0.005478 5.092114 7 H -0.028095 -0.007270 0.005478 -0.000122 -0.000204 0.359563 8 H -0.033089 0.005619 -0.008052 0.004809 -0.000122 0.375396 9 C -0.055274 -0.000547 -0.040063 -0.007663 0.002172 -0.040063 10 H -0.000547 0.000027 -0.001121 0.001524 -0.000048 -0.001121 11 C -0.040063 -0.001121 -0.021657 -0.000150 0.000565 0.148781 12 H -0.007663 0.001524 -0.000150 0.000066 -0.000044 -0.023416 13 H 0.002172 -0.000048 0.000565 -0.000044 -0.000002 -0.009392 14 C -0.040062 -0.001121 0.148781 -0.023416 -0.009392 -0.021657 15 H 0.002172 -0.000048 -0.009392 -0.002091 -0.000788 0.000565 16 H -0.007663 0.001524 -0.023416 0.002412 -0.002091 -0.000150 7 8 9 10 11 12 1 C -0.028095 -0.033089 -0.055274 -0.000547 -0.040063 -0.007663 2 H -0.007270 0.005619 -0.000547 0.000027 -0.001121 0.001524 3 C 0.005478 -0.008052 -0.040063 -0.001121 -0.021657 -0.000150 4 H -0.000122 0.004809 -0.007663 0.001524 -0.000150 0.000066 5 H -0.000204 -0.000122 0.002172 -0.000048 0.000565 -0.000044 6 C 0.359563 0.375396 -0.040063 -0.001121 0.148781 -0.023416 7 H 0.577363 -0.041723 0.002172 -0.000048 -0.009392 -0.002091 8 H -0.041723 0.575623 -0.007663 0.001524 -0.023416 0.002412 9 C 0.002172 -0.007663 4.831592 0.377856 0.552866 -0.033089 10 H -0.000048 0.001524 0.377856 0.616932 -0.053272 0.005619 11 C -0.009392 -0.023416 0.552866 -0.053272 5.092114 0.375396 12 H -0.002091 0.002412 -0.033089 0.005619 0.375396 0.575623 13 H -0.000788 -0.002091 -0.028095 -0.007270 0.359563 -0.041723 14 C 0.000565 -0.000150 0.552866 -0.053272 -0.047609 -0.008052 15 H -0.000002 -0.000044 -0.028095 -0.007270 0.005478 -0.000122 16 H -0.000044 0.000066 -0.033089 0.005619 -0.008052 0.004809 13 14 15 16 1 C 0.002172 -0.040062 0.002172 -0.007663 2 H -0.000048 -0.001121 -0.000048 0.001524 3 C 0.000565 0.148781 -0.009392 -0.023416 4 H -0.000044 -0.023416 -0.002091 0.002412 5 H -0.000002 -0.009392 -0.000788 -0.002091 6 C -0.009392 -0.021657 0.000565 -0.000150 7 H -0.000788 0.000565 -0.000002 -0.000044 8 H -0.002091 -0.000150 -0.000044 0.000066 9 C -0.028095 0.552866 -0.028095 -0.033089 10 H -0.007270 -0.053272 -0.007270 0.005619 11 C 0.359563 -0.047609 0.005478 -0.008052 12 H -0.041723 -0.008052 -0.000122 0.004809 13 H 0.577363 0.005478 -0.000204 -0.000122 14 C 0.005478 5.092113 0.359563 0.375396 15 H -0.000204 0.359563 0.577363 -0.041723 16 H -0.000122 0.375396 -0.041723 0.575623 Mulliken charges: 1 1 C -0.045884 2 H 0.114868 3 C -0.330029 4 H 0.150900 5 H 0.144637 6 C -0.330029 7 H 0.144637 8 H 0.150901 9 C -0.045884 10 H 0.114868 11 C -0.330029 12 H 0.150901 13 H 0.144637 14 C -0.330029 15 H 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068983 3 C -0.034492 6 C -0.034492 9 C 0.068984 11 C -0.034492 14 C -0.034492 Electronic spatial extent (au): = 571.0627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0146 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= 0.0000 XXXZ= 10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276642758D+02 E-N=-1.003390476463D+03 KE= 2.321956833652D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RB3LYP|6-31G(d)|C6H10|DD611|03-Dec- 2013|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivit y||Title Card Required||0,1|C,-1.4293379332,0.0001505342,-0.2711918724 |H,-1.8132991606,0.000192578,-1.2919016942|C,-0.9521647069,1.218735925 6,0.2468817663|H,-0.8243410618,1.299978557,1.3248863616|H,-1.309911531 4,2.14540392,-0.2016144297|C,-0.9524073562,-1.2185336382,0.2468726154| H,-1.3103384907,-2.1451270031,-0.201630684|H,-0.8245994002,-1.29980999 51,1.324876486|C,1.4293488792,-0.0001360241,0.2711892691|H,1.813309952 3,-0.0001780508,1.2918990428|C,0.9521763301,-1.2187211782,-0.246884794 4|H,0.824352389,-1.2999636376,-1.3248893548|H,1.3099231022,-2.14538923 69,0.2016111634|C,0.9524190419,1.2185481222,-0.2468753939|H,1.31034986 32,2.145141623,0.2016278241|H,0.8246110831,1.2998245039,-1.3248793051| |Version=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=4.870e-009|RMS F=1.199e-005|Dipole=0.0000008,0.,0.|Quadrupole=-3.2150907,1.9222825,1. 2928082,0.0005065,1.2074406,-0.0001178|PG=C01 [X(C6H10)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 2 minutes 27.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 18:57:58 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\CHAIR OPT+FREQ 1ST TRY.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4293379332,0.0001505342,-0.2711918724 H,0,-1.8132991606,0.000192578,-1.2919016942 C,0,-0.9521647069,1.2187359256,0.2468817663 H,0,-0.8243410618,1.299978557,1.3248863616 H,0,-1.3099115314,2.14540392,-0.2016144297 C,0,-0.9524073562,-1.2185336382,0.2468726154 H,0,-1.3103384907,-2.1451270031,-0.201630684 H,0,-0.8245994002,-1.2998099951,1.324876486 C,0,1.4293488792,-0.0001360241,0.2711892691 H,0,1.8133099523,-0.0001780508,1.2918990428 C,0,0.9521763301,-1.2187211782,-0.2468847944 H,0,0.824352389,-1.2999636376,-1.3248893548 H,0,1.3099231022,-2.1453892369,0.2016111634 C,0,0.9524190419,1.2185481222,-0.2468753939 H,0,1.3103498632,2.145141623,0.2016278241 H,0,0.8246110831,1.2998245039,-1.3248793051 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9675 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4075 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6354 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6354 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9524 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 117.9645 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.2537 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4945 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 97.7502 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 102.3893 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.2537 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 117.9645 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 102.3892 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 97.7501 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6354 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6354 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9524 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.6341 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 97.7501 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 102.3892 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 117.9645 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.2537 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4945 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 102.3892 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 97.7501 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.2537 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 117.9645 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 163.6147 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 22.6211 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -89.7736 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -41.4284 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 177.578 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 65.1833 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -22.6211 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -163.6147 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 89.7736 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.578 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 41.4284 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -65.1833 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.021 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -177.5253 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 67.3099 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 67.3099 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.1943 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -171.3591 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -177.5253 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 58.9705 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.1943 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.0211 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -67.3099 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 177.5253 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 177.5253 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.1943 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -58.9705 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -67.3099 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 171.3591 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.1943 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 89.7736 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -163.6147 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -22.6211 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -65.1834 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 41.4284 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -177.578 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -89.7736 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 22.6211 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 163.6147 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 65.1834 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.578 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -41.4283 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429338 0.000151 -0.271192 2 1 0 -1.813299 0.000193 -1.291902 3 6 0 -0.952165 1.218736 0.246882 4 1 0 -0.824341 1.299979 1.324886 5 1 0 -1.309912 2.145404 -0.201614 6 6 0 -0.952407 -1.218534 0.246873 7 1 0 -1.310338 -2.145127 -0.201631 8 1 0 -0.824599 -1.299810 1.324876 9 6 0 1.429349 -0.000136 0.271189 10 1 0 1.813310 -0.000178 1.291899 11 6 0 0.952176 -1.218721 -0.246885 12 1 0 0.824352 -1.299964 -1.324889 13 1 0 1.309923 -2.145389 0.201611 14 6 0 0.952419 1.218548 -0.246875 15 1 0 1.310350 2.145142 0.201628 16 1 0 0.824611 1.299825 -1.324879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143421 0.000000 4 H 2.145470 3.084649 1.088592 0.000000 5 H 2.149701 2.458466 1.089883 1.811278 0.000000 6 C 1.407496 2.143421 2.437270 2.742520 3.412481 7 H 2.149701 2.458466 3.412481 3.799368 4.290531 8 H 2.145470 3.084649 2.742521 2.599789 3.799369 9 C 2.909685 3.599725 2.675415 2.807079 3.511472 10 H 3.599725 4.452900 3.197759 2.940867 4.072913 11 C 2.675416 3.197759 3.132334 3.459816 4.054187 12 H 2.807079 2.940867 3.459816 4.061921 4.205637 13 H 3.511472 4.072913 4.054187 4.205638 5.043514 14 C 2.675416 3.197760 1.967546 2.373593 2.445250 15 H 3.511472 4.072913 2.445250 2.555957 2.651108 16 H 2.807080 2.940867 2.373592 3.120946 2.555957 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811278 0.000000 9 C 2.675415 3.511471 2.807079 0.000000 10 H 3.197759 4.072913 2.940867 1.090539 0.000000 11 C 1.967546 2.445250 2.373592 1.407496 2.143421 12 H 2.373593 2.555957 3.120946 2.145470 3.084649 13 H 2.445250 2.651108 2.555957 2.149701 2.458466 14 C 3.132334 4.054187 3.459816 1.407496 2.143421 15 H 4.054187 5.043514 4.205638 2.149701 2.458466 16 H 3.459816 4.205638 4.061921 2.145470 3.084649 11 12 13 14 15 11 C 0.000000 12 H 1.088592 0.000000 13 H 1.089883 1.811278 0.000000 14 C 2.437269 2.742520 3.412481 0.000000 15 H 3.412481 3.799368 4.290531 1.089883 0.000000 16 H 2.742520 2.599788 3.799368 1.088592 1.811278 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 1.431388 0.000001 0.260182 2 1 0 1.823194 0.000001 1.277907 3 6 0 0.950363 1.218636 -0.254200 4 1 0 0.814254 1.299895 -1.331189 5 1 0 1.311642 2.145266 0.191532 6 6 0 0.950365 -1.218634 -0.254200 7 1 0 1.311645 -2.145264 0.191532 8 1 0 0.814256 -1.299894 -1.331189 9 6 0 -1.431388 -0.000001 -0.260182 10 1 0 -1.823193 -0.000001 -1.277907 11 6 0 -0.950363 -1.218635 0.254200 12 1 0 -0.814254 -1.299895 1.331189 13 1 0 -1.311642 -2.145266 -0.191532 14 6 0 -0.950365 1.218634 0.254200 15 1 0 -1.311645 2.145265 -0.191532 16 1 0 -0.814256 1.299894 1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147764 4.0709076 2.4592540 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276642758 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\CHAIR OPT+FREQ 1ST TRY.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=19626819. 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(RB3LYP) = -234.556983030 A.U. after 1 cycles NFock= 1 Conv=0.66D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831592 0.377856 0.552866 -0.033089 -0.028095 0.552866 2 H 0.377856 0.616932 -0.053272 0.005619 -0.007270 -0.053272 3 C 0.552866 -0.053272 5.092114 0.375396 0.359563 -0.047609 4 H -0.033089 0.005619 0.375396 0.575624 -0.041723 -0.008052 5 H -0.028095 -0.007270 0.359563 -0.041723 0.577363 0.005478 6 C 0.552866 -0.053272 -0.047609 -0.008052 0.005478 5.092114 7 H -0.028095 -0.007270 0.005478 -0.000122 -0.000204 0.359563 8 H -0.033089 0.005619 -0.008052 0.004809 -0.000122 0.375396 9 C -0.055274 -0.000547 -0.040063 -0.007663 0.002172 -0.040063 10 H -0.000547 0.000027 -0.001121 0.001524 -0.000048 -0.001121 11 C -0.040063 -0.001121 -0.021657 -0.000150 0.000565 0.148781 12 H -0.007663 0.001524 -0.000150 0.000066 -0.000044 -0.023416 13 H 0.002172 -0.000048 0.000565 -0.000044 -0.000002 -0.009392 14 C -0.040062 -0.001121 0.148781 -0.023416 -0.009392 -0.021657 15 H 0.002172 -0.000048 -0.009392 -0.002091 -0.000788 0.000565 16 H -0.007663 0.001524 -0.023416 0.002412 -0.002091 -0.000150 7 8 9 10 11 12 1 C -0.028095 -0.033089 -0.055274 -0.000547 -0.040063 -0.007663 2 H -0.007270 0.005619 -0.000547 0.000027 -0.001121 0.001524 3 C 0.005478 -0.008052 -0.040063 -0.001121 -0.021657 -0.000150 4 H -0.000122 0.004809 -0.007663 0.001524 -0.000150 0.000066 5 H -0.000204 -0.000122 0.002172 -0.000048 0.000565 -0.000044 6 C 0.359563 0.375396 -0.040063 -0.001121 0.148781 -0.023416 7 H 0.577363 -0.041723 0.002172 -0.000048 -0.009392 -0.002091 8 H -0.041723 0.575623 -0.007663 0.001524 -0.023416 0.002412 9 C 0.002172 -0.007663 4.831592 0.377856 0.552866 -0.033089 10 H -0.000048 0.001524 0.377856 0.616932 -0.053272 0.005619 11 C -0.009392 -0.023416 0.552866 -0.053272 5.092114 0.375396 12 H -0.002091 0.002412 -0.033089 0.005619 0.375396 0.575623 13 H -0.000788 -0.002091 -0.028095 -0.007270 0.359563 -0.041723 14 C 0.000565 -0.000150 0.552866 -0.053272 -0.047609 -0.008052 15 H -0.000002 -0.000044 -0.028095 -0.007270 0.005478 -0.000122 16 H -0.000044 0.000066 -0.033089 0.005619 -0.008052 0.004809 13 14 15 16 1 C 0.002172 -0.040062 0.002172 -0.007663 2 H -0.000048 -0.001121 -0.000048 0.001524 3 C 0.000565 0.148781 -0.009392 -0.023416 4 H -0.000044 -0.023416 -0.002091 0.002412 5 H -0.000002 -0.009392 -0.000788 -0.002091 6 C -0.009392 -0.021657 0.000565 -0.000150 7 H -0.000788 0.000565 -0.000002 -0.000044 8 H -0.002091 -0.000150 -0.000044 0.000066 9 C -0.028095 0.552866 -0.028095 -0.033089 10 H -0.007270 -0.053272 -0.007270 0.005619 11 C 0.359563 -0.047609 0.005478 -0.008052 12 H -0.041723 -0.008052 -0.000122 0.004809 13 H 0.577363 0.005478 -0.000204 -0.000122 14 C 0.005478 5.092113 0.359563 0.375396 15 H -0.000204 0.359563 0.577363 -0.041723 16 H -0.000122 0.375396 -0.041723 0.575623 Mulliken charges: 1 1 C -0.045884 2 H 0.114868 3 C -0.330029 4 H 0.150900 5 H 0.144637 6 C -0.330029 7 H 0.144637 8 H 0.150901 9 C -0.045884 10 H 0.114868 11 C -0.330029 12 H 0.150901 13 H 0.144637 14 C -0.330029 15 H 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068984 3 C -0.034492 6 C -0.034492 9 C 0.068984 11 C -0.034492 14 C -0.034492 APT charges: 1 1 C -0.199719 2 H 0.009248 3 C 0.126311 4 H -0.029318 5 H -0.001757 6 C 0.126311 7 H -0.001757 8 H -0.029318 9 C -0.199718 10 H 0.009248 11 C 0.126311 12 H -0.029318 13 H -0.001757 14 C 0.126311 15 H -0.001757 16 H -0.029318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190470 3 C 0.095235 6 C 0.095235 9 C -0.190470 11 C 0.095235 14 C 0.095235 Electronic spatial extent (au): = 571.0627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0146 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= 0.0000 XXXZ= 10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276642758D+02 E-N=-1.003390476531D+03 KE= 2.321956833697D+02 Exact polarizability: 72.863 0.000 75.899 6.017 0.000 53.232 Approx polarizability: 136.609 0.000 119.567 14.514 0.000 78.978 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 --- -565.5416 0.0007 0.0007 0.0008 21.9477 27.2865 Low frequencies --- 39.7417 194.5203 267.9555 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403845 1.9449255 0.4004786 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 -- -565.5416 194.5203 267.9224 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 2 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 3 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 4 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 5 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 6 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 7 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 8 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 0.14 0.04 -0.04 9 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 10 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 11 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 12 1 -0.11 -0.03 0.01 0.17 0.20 0.15 -0.14 0.04 0.04 13 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 14 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 15 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 16 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 4 5 6 A A A Frequencies -- 375.6195 387.7267 439.3759 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 3 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 4 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 5 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 6 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 7 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 8 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 11 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 12 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 13 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 14 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 15 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 16 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9949 518.3573 780.3130 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 0.39 0.00 -0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 3 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 4 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 5 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 6 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 7 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 8 1 -0.20 0.26 0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 9 6 0.10 0.00 0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 0.39 0.00 -0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 11 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 12 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 13 1 0.00 0.03 -0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 14 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 15 1 0.00 -0.03 -0.23 0.05 0.01 0.04 -0.27 0.01 0.16 16 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 10 11 12 A A A Frequencies -- 791.4947 828.5337 882.7142 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3943 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 2 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 3 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 4 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 5 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 6 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 7 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 8 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 9 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 10 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 11 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 12 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 13 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 14 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 15 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 16 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 13 14 15 A A A Frequencies -- 940.5686 988.7874 990.0048 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 2 1 0.00 -0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 3 6 0.01 0.00 0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 4 1 -0.20 -0.29 0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 5 1 -0.20 0.19 -0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 6 6 -0.01 0.00 -0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 7 1 0.20 0.19 0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 8 1 0.20 -0.29 -0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 9 6 0.00 0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 10 1 0.00 -0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 11 6 0.01 0.00 0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 12 1 -0.20 -0.29 0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 13 1 -0.20 0.19 -0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 14 6 -0.01 0.00 -0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 15 1 0.20 0.19 0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 1 0.20 -0.29 -0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 17 18 A A A Frequencies -- 1002.1477 1036.7441 1053.3965 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 2 1 0.00 0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 3 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 4 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 5 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 6 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 7 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 8 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 10 1 0.00 -0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 11 6 0.01 0.01 0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 12 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 13 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 14 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 15 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 16 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 19 20 21 A A A Frequencies -- 1056.0504 1127.1718 1127.5238 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4573 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 2 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 3 6 0.01 0.01 -0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 4 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 5 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 6 6 -0.01 0.01 0.02 0.06 0.02 -0.02 0.03 0.03 0.05 7 1 0.20 0.09 0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 8 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 9 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 10 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 11 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 12 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 13 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 14 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 15 1 0.20 0.09 0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 16 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 22 23 24 A A A Frequencies -- 1160.8315 1260.0144 1271.6600 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 2 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 3 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 4 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 5 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 6 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 7 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 8 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 9 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 10 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 11 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 12 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 13 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 14 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 15 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 16 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1175 1301.6507 1439.5456 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 3 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 4 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 5 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 6 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 7 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 8 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 9 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 11 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 12 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 13 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 14 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 15 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 16 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5583 1549.5201 1550.5120 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 2 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 3 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 4 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 5 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 6 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 7 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 8 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 -0.09 0.32 -0.05 9 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 11 6 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 12 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 13 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 14 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04 15 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 16 1 0.10 -0.27 0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0685 1609.5384 3127.8588 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 4 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.34 5 1 0.01 0.07 -0.29 0.03 -0.01 0.22 0.11 0.30 0.16 6 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 -0.03 -0.02 7 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 -0.11 0.30 -0.16 8 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 0.05 0.02 0.34 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 0.03 -0.02 12 1 0.11 0.33 0.04 0.04 0.31 0.07 0.05 -0.02 0.34 13 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 -0.11 -0.30 -0.16 14 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 15 1 -0.01 0.07 0.29 0.03 0.01 0.22 0.11 -0.30 0.16 16 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 34 35 36 A A A Frequencies -- 3128.8994 3132.0615 3132.6025 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3030 52.7667 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 2 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 3 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 4 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 0.05 -0.01 0.28 5 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 6 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 7 1 0.12 -0.31 0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 8 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 0.05 0.01 0.28 9 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 10 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 11 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 12 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 13 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 14 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 15 1 0.12 -0.31 0.16 0.11 -0.29 0.15 0.11 -0.29 0.15 16 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 37 38 39 A A A Frequencies -- 3143.6686 3144.9460 3196.3836 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8140 0.0000 11.1995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 5 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 6 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.30 -0.14 8 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.34 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 13 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 16 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3199.7008 3200.5131 3202.7405 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.05 -0.03 0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 5 1 0.11 0.30 0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.11 -0.30 0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 8 1 0.05 0.03 0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.05 0.03 -0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 13 1 -0.11 -0.30 -0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.11 0.30 -0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 16 1 -0.05 -0.03 -0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 -- 399.74100 443.32649 733.85719 X 0.99990 0.00000 0.01409 Y 0.00000 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07091 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.68 745.80 1122.69 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.87 1491.64 1515.60 1519.42 1621.75 1622.25 1670.18 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.29 4501.78 4506.33 4507.11 4523.03 4524.87 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408065 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883403D-52 -52.053841 -119.858399 Total V=0 0.193276D+14 13.286178 30.592556 Vib (Bot) 0.234131D-64 -64.630542 -148.817322 Vib (Bot) 1 0.102718D+01 0.011648 0.026819 Vib (Bot) 2 0.722095D+00 -0.141405 -0.325598 Vib (Bot) 3 0.482822D+00 -0.316213 -0.728107 Vib (Bot) 4 0.463787D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393642D+00 -0.404898 -0.932312 Vib (Bot) 6 0.341359D+00 -0.466788 -1.074820 Vib (Bot) 7 0.311864D+00 -0.506035 -1.165189 Vib (V=0) 0.512245D+01 0.709478 1.633633 Vib (V=0) 1 0.164241D+01 0.215482 0.496165 Vib (V=0) 2 0.137831D+01 0.139346 0.320855 Vib (V=0) 3 0.119507D+01 0.077392 0.178202 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127830 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110903 11.768290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016156 0.000000051 -0.000034693 2 1 0.000005177 -0.000000002 0.000007514 3 6 0.000001523 0.000024977 0.000014199 4 1 -0.000004215 -0.000000333 -0.000007498 5 1 0.000002312 -0.000006041 -0.000001017 6 6 0.000001577 -0.000025035 0.000014159 7 1 0.000002301 0.000006032 -0.000001007 8 1 -0.000004243 0.000000345 -0.000007473 9 6 0.000016380 0.000000010 0.000034703 10 1 -0.000005158 -0.000000014 -0.000007449 11 6 -0.000001673 -0.000025119 -0.000014243 12 1 0.000004240 0.000000350 0.000007491 13 1 -0.000002299 0.000006015 0.000001038 14 6 -0.000001752 0.000025170 -0.000014252 15 1 -0.000002276 -0.000006043 0.000001032 16 1 0.000004262 -0.000000361 0.000007495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034703 RMS 0.000011993 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022441 RMS 0.000005476 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 --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R3 R11 1 -0.56421 0.56421 -0.11339 0.11339 0.11339 R12 D41 D36 D10 D5 1 -0.11339 -0.10870 -0.10870 -0.10870 -0.10870 Angle between quadratic step and forces= 60.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R2 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R4 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R5 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R6 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R10 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R11 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R13 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R14 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A2 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A3 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A9 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A17 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A18 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A19 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A20 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A21 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A22 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A23 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A24 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D2 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D3 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D4 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D5 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D6 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D7 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D8 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D9 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D10 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D11 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D12 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D13 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D14 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D15 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D16 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D17 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D18 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D19 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D20 1.02923 0.00000 0.00000 0.00002 0.00002 1.02925 D21 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D22 0.94285 0.00000 0.00000 0.00002 0.00002 0.94287 D23 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D24 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D25 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D26 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D27 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02925 D28 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D29 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D30 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D31 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D32 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D33 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D34 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D35 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D36 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D37 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D38 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D39 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D40 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D41 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D42 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.752833D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9675 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6354 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9524 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9645 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.2537 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6341 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4945 -DE/DX = 0.0 ! ! A8 A(4,3,14) 97.7502 -DE/DX = 0.0 ! ! A9 A(5,3,14) 102.3893 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9645 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,11) 102.3892 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.7501 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6354 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9524 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(6,11,12) 97.7501 -DE/DX = 0.0 ! ! A21 A(6,11,13) 102.3892 -DE/DX = 0.0 ! ! A22 A(9,11,12) 117.9645 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.2537 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4945 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(3,14,15) 102.3892 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 163.6147 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 22.6211 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.7736 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -41.4284 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.578 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 65.1833 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -22.6211 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -163.6147 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7736 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.578 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 41.4284 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.1833 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.021 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.5253 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 67.3099 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 67.3099 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.1943 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -171.3591 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -177.5253 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 58.9705 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.1943 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.0211 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -67.3099 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 177.5253 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.5253 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.1943 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -58.9705 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -67.3099 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 171.3591 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.1943 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.7736 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -163.6147 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -22.6211 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -65.1834 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 41.4284 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -177.578 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -89.7736 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 22.6211 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 163.6147 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.1834 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.578 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 18:59:38 2013.