Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 600. 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 22-Oct-2013 ****************************************** %chk=H:\Y3C Physical\lkb_chair_ts_631gd.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt=(calcall,ts) freq b3lyp/6-31g(d) geom=connectivity -------------------------------------------------------- 1/5=1,10=4,14=-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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.9792 -1.20471 0.257 H -1.30428 -2.12372 -0.19852 H -0.82495 -1.27705 1.31764 C -1.41257 0.00219 -0.27743 C -0.97513 1.20794 0.25633 H -1.80456 0.00247 -1.27934 H -1.29731 2.12783 -0.19948 H -0.82088 1.28028 1.317 C 0.97932 1.2047 -0.25645 H 1.30411 2.12344 0.19978 H 0.82563 1.27749 -1.31714 C 1.41256 -0.00245 0.27759 C 0.97509 -1.20772 -0.25702 H 1.80445 -0.00334 1.27953 H 1.29723 -2.12803 0.19795 H 0.82022 -1.27905 -1.31763 Add virtual bond connecting atoms C9 and C5 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C1 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0208 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0206 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8194 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.005 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.5573 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8897 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 96.441 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.8369 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.5275 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.173 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1826 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 119.0093 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.8813 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.8689 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8081 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 100.573 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 96.4183 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 100.5447 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 96.4353 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.8575 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8279 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8844 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.5129 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 118.1835 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1893 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 101.851 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 100.5601 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 96.4203 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 119.0171 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 118.8787 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8194 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7325 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.0466 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.8248 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.4893 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -68.449 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 91.2369 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 177.8775 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -59.2143 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 56.5317 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -66.3716 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 56.5366 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 172.2826 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) 54.9887 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 177.8968 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -66.3572 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 177.751 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -35.838 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) 68.4254 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) 18.067 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) 164.4779 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) -91.2586 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) -177.8011 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) 66.4434 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) -54.9149 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) 59.288 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) -56.4675 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) -177.8257 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) -56.4485 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) -172.2041 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) 66.4377 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) 68.4365 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) -91.2587 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 177.7162 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 18.021 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -35.8414 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 164.4634 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) -68.4736 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) -177.7749 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) 35.7802 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) 91.2205 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -18.0809 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -164.5257 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 -0.979204 -1.204705 0.257004 2 1 0 -1.304284 -2.123715 -0.198523 3 1 0 -0.824952 -1.277054 1.317641 4 6 0 -1.412572 0.002187 -0.277429 5 6 0 -0.975127 1.207936 0.256333 6 1 0 -1.804555 0.002474 -1.279344 7 1 0 -1.297306 2.127832 -0.199476 8 1 0 -0.820877 1.280279 1.316999 9 6 0 0.979317 1.204698 -0.256445 10 1 0 1.304106 2.123440 0.199780 11 1 0 0.825626 1.277491 -1.317135 12 6 0 1.412558 -0.002450 0.277589 13 6 0 0.975085 -1.207722 -0.257017 14 1 0 1.804448 -0.003337 1.279525 15 1 0 1.297231 -2.128030 0.197953 16 1 0 0.820217 -1.279046 -1.317629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074234 1.801485 0.000000 4 C 1.389250 2.130120 2.127441 0.000000 5 C 2.412645 3.378629 2.706308 1.389277 0.000000 6 H 2.121049 2.437032 3.056329 1.075864 2.121177 7 H 3.378663 4.251553 3.757394 2.130195 1.075997 8 H 2.706252 3.757348 2.557336 2.127398 1.074262 9 C 3.147167 4.036895 3.448511 2.677239 2.020595 10 H 4.036500 5.000067 4.164836 3.479624 2.456878 11 H 3.449148 4.166055 4.023947 2.777934 2.392353 12 C 2.677007 3.479609 2.777188 2.879136 2.677037 13 C 2.020760 2.457232 2.392590 2.676790 3.146785 14 H 3.199618 4.042876 2.921909 3.573983 3.200022 15 H 2.457269 2.631557 2.545883 3.479489 4.036792 16 H 2.392261 2.545460 3.106643 2.776494 3.447564 6 7 8 9 10 6 H 0.000000 7 H 2.437327 0.000000 8 H 3.056371 1.801396 0.000000 9 C 3.200251 2.457323 2.392099 0.000000 10 H 4.043523 2.631876 2.544534 1.075972 0.000000 11 H 2.923174 2.545404 3.106387 1.074236 1.801556 12 C 3.574057 3.479807 2.777409 1.389279 2.130076 13 C 3.199395 4.036458 3.448645 2.412424 3.378396 14 H 4.424110 4.043538 2.922568 2.121177 2.437083 15 H 4.042590 5.000193 4.165959 3.378553 4.251476 16 H 2.921162 4.164251 4.023009 2.705625 3.756806 11 12 13 14 15 11 H 0.000000 12 C 2.127412 0.000000 13 C 2.706007 1.389196 0.000000 14 H 3.056347 1.075851 2.121167 0.000000 15 H 3.757057 2.130195 1.075984 2.437496 0.000000 16 H 2.556543 2.127272 1.074230 3.056363 1.801473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979201 -1.204708 0.257004 2 1 0 -1.304278 -2.123719 -0.198523 3 1 0 -0.824948 -1.277056 1.317641 4 6 0 -1.412572 0.002183 -0.277429 5 6 0 -0.975130 1.207933 0.256333 6 1 0 -1.804555 0.002469 -1.279344 7 1 0 -1.297312 2.127829 -0.199476 8 1 0 -0.820880 1.280277 1.316999 9 6 0 0.979314 1.204701 -0.256445 10 1 0 1.304100 2.123444 0.199780 11 1 0 0.825623 1.277493 -1.317135 12 6 0 1.412558 -0.002446 0.277589 13 6 0 0.975088 -1.207719 -0.257017 14 1 0 1.804448 -0.003332 1.279525 15 1 0 1.297237 -2.128026 0.197953 16 1 0 0.820221 -1.279044 -1.317629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902673 4.0332475 2.4712329 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 231.7503279886 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) = -234.554468973 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 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= 1.03D+02 7.11D+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= 1.34D+01 7.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.85D-02 7.33D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 2.36D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.16D-08 8.01D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.84D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 65.85 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 -- -10.18064 -10.18064 -10.18063 -10.18063 -10.16429 Alpha occ. eigenvalues -- -10.16428 -0.80944 -0.75412 -0.69867 -0.63361 Alpha occ. eigenvalues -- -0.55682 -0.54557 -0.47458 -0.45427 -0.43563 Alpha occ. eigenvalues -- -0.40540 -0.37429 -0.36275 -0.35921 -0.35149 Alpha occ. eigenvalues -- -0.33791 -0.25140 -0.19866 Alpha virt. eigenvalues -- 0.00318 0.05033 0.11103 0.11484 0.13347 Alpha virt. eigenvalues -- 0.14414 0.15290 0.15852 0.19328 0.19530 Alpha virt. eigenvalues -- 0.20366 0.20553 0.22950 0.31509 0.32010 Alpha virt. eigenvalues -- 0.36217 0.36527 0.50415 0.50723 0.51347 Alpha virt. eigenvalues -- 0.52535 0.57456 0.57520 0.60768 0.63212 Alpha virt. eigenvalues -- 0.63414 0.65709 0.67290 0.73325 0.75333 Alpha virt. eigenvalues -- 0.80029 0.81750 0.82570 0.85338 0.87112 Alpha virt. eigenvalues -- 0.87617 0.88490 0.91303 0.95033 0.95384 Alpha virt. eigenvalues -- 0.96020 0.97169 0.99105 1.07671 1.17187 Alpha virt. eigenvalues -- 1.18945 1.22730 1.23565 1.38009 1.39787 Alpha virt. eigenvalues -- 1.41902 1.54305 1.56238 1.56318 1.73328 Alpha virt. eigenvalues -- 1.74425 1.74790 1.79716 1.81771 1.90168 Alpha virt. eigenvalues -- 1.99381 2.02589 2.04819 2.07409 2.08759 Alpha virt. eigenvalues -- 2.10240 2.24483 2.27056 2.27315 2.27747 Alpha virt. eigenvalues -- 2.30186 2.30991 2.33065 2.50904 2.54263 Alpha virt. eigenvalues -- 2.60288 2.60520 2.77890 2.81349 2.86815 Alpha virt. eigenvalues -- 2.89767 4.17396 4.27045 4.28234 4.41839 Alpha virt. eigenvalues -- 4.42265 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088292 0.362195 0.377034 0.566722 -0.046249 -0.054921 2 H 0.362195 0.574630 -0.042451 -0.028265 0.005823 -0.007567 3 H 0.377034 -0.042451 0.571771 -0.033447 -0.009264 0.006000 4 C 0.566722 -0.028265 -0.033447 4.786191 0.566675 0.379941 5 C -0.046249 0.005823 -0.009264 0.566675 5.088259 -0.054923 6 H -0.054921 -0.007567 0.006000 0.379941 -0.054923 0.617874 7 H 0.005823 -0.000231 -0.000097 -0.028261 0.362205 -0.007563 8 H -0.009261 -0.000097 0.005313 -0.033448 0.377027 0.005999 9 C -0.023388 0.000595 -0.000202 -0.038296 0.137395 -0.001115 10 H 0.000595 -0.000002 -0.000044 0.001939 -0.008714 -0.000045 11 H -0.000203 -0.000044 0.000080 -0.006974 -0.020610 0.001546 12 C -0.038290 0.001938 -0.006977 -0.052418 -0.038308 -0.000374 13 C 0.137274 -0.008693 -0.020609 -0.038307 -0.023392 -0.001124 14 H -0.001125 -0.000045 0.001551 -0.000374 -0.001114 0.000027 15 H -0.008703 -0.000772 -0.002025 0.001936 0.000595 -0.000045 16 H -0.020624 -0.002026 0.002258 -0.006979 -0.000204 0.001553 7 8 9 10 11 12 1 C 0.005823 -0.009261 -0.023388 0.000595 -0.000203 -0.038290 2 H -0.000231 -0.000097 0.000595 -0.000002 -0.000044 0.001938 3 H -0.000097 0.005313 -0.000202 -0.000044 0.000080 -0.006977 4 C -0.028261 -0.033448 -0.038296 0.001939 -0.006974 -0.052418 5 C 0.362205 0.377027 0.137395 -0.008714 -0.020610 -0.038308 6 H -0.007563 0.005999 -0.001115 -0.000045 0.001546 -0.000374 7 H 0.574640 -0.042458 -0.008703 -0.000768 -0.002030 0.001938 8 H -0.042458 0.571822 -0.020629 -0.002033 0.002258 -0.006976 9 C -0.008703 -0.020629 5.088249 0.362208 0.377038 0.566641 10 H -0.000768 -0.002033 0.362208 0.574635 -0.042436 -0.028277 11 H -0.002030 0.002258 0.377038 -0.042436 0.571741 -0.033438 12 C 0.001938 -0.006976 0.566641 -0.028277 -0.033438 4.786171 13 C 0.000595 -0.000204 -0.046243 0.005825 -0.009272 0.566753 14 H -0.000045 0.001548 -0.054916 -0.007565 0.005998 0.379943 15 H -0.000002 -0.000044 0.005824 -0.000231 -0.000096 -0.028259 16 H -0.000045 0.000080 -0.009268 -0.000096 0.005319 -0.033463 13 14 15 16 1 C 0.137274 -0.001125 -0.008703 -0.020624 2 H -0.008693 -0.000045 -0.000772 -0.002026 3 H -0.020609 0.001551 -0.002025 0.002258 4 C -0.038307 -0.000374 0.001936 -0.006979 5 C -0.023392 -0.001114 0.000595 -0.000204 6 H -0.001124 0.000027 -0.000045 0.001553 7 H 0.000595 -0.000045 -0.000002 -0.000045 8 H -0.000204 0.001548 -0.000044 0.000080 9 C -0.046243 -0.054916 0.005824 -0.009268 10 H 0.005825 -0.007565 -0.000231 -0.000096 11 H -0.009272 0.005998 -0.000096 0.005319 12 C 0.566753 0.379943 -0.028259 -0.033463 13 C 5.088240 -0.054917 0.362202 0.377033 14 H -0.054917 0.617845 -0.007557 0.006000 15 H 0.362202 -0.007557 0.574608 -0.042446 16 H 0.377033 0.006000 -0.042446 0.571807 Mulliken charges: 1 1 C -0.335170 2 H 0.145011 3 H 0.151109 4 C -0.036634 5 C -0.335200 6 H 0.114738 7 H 0.145002 8 H 0.151102 9 C -0.335190 10 H 0.145009 11 H 0.151125 12 C -0.036605 13 C -0.335162 14 H 0.114747 15 H 0.145016 16 H 0.151102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039050 4 C 0.078104 5 C -0.039096 9 C -0.039056 12 C 0.078142 13 C -0.039044 APT charges: 1 1 C 0.104914 2 H 0.001576 3 H -0.022411 4 C -0.176594 5 C 0.104950 6 H 0.008430 7 H 0.001539 8 H -0.022446 9 C 0.104928 10 H 0.001545 11 H -0.022383 12 C -0.176642 13 C 0.104940 14 H 0.008471 15 H 0.001604 16 H -0.022421 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084079 4 C -0.168165 5 C 0.084043 9 C 0.084090 12 C -0.168171 13 C 0.084124 Electronic spatial extent (au): = 567.6490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2008 YY= -35.4628 ZZ= -36.1378 XY= 0.0112 XZ= 1.7066 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2670 YY= 2.4710 ZZ= 1.7960 XY= 0.0112 XZ= 1.7066 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0042 ZZZ= 0.0000 XYY= -0.0007 XXY= -0.0021 XXZ= 0.0000 XZZ= 0.0011 YZZ= 0.0020 YYZ= 0.0011 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7700 YYYY= -312.4719 ZZZZ= -90.7409 XXXY= 0.0700 XXXZ= 10.3678 YYYX= 0.0146 YYYZ= -0.0139 ZZZX= 1.5150 ZZZY= -0.0046 XXYY= -110.9530 XXZZ= -72.9810 YYZZ= -69.1434 XXYZ= -0.0053 YYXZ= 3.5280 ZZXY= 0.0060 N-N= 2.317503279886D+02 E-N=-1.005895850662D+03 KE= 2.325126320414D+02 Exact polarizability: 70.008 0.012 75.273 5.136 -0.008 52.275 Approx polarizability: 123.971 0.003 120.992 11.597 -0.020 77.535 Calling FoFJK, ICntrl= 100127 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 0.005834302 -0.002137318 -0.004177641 2 1 -0.003764211 -0.008008964 -0.002741156 3 1 0.000714001 -0.001035001 0.009245756 4 6 -0.009025378 0.000011451 0.004082966 5 6 0.005855687 0.002126627 -0.004118884 6 1 -0.002579370 0.000009978 -0.009829769 7 1 -0.003730415 0.008012682 -0.002760903 8 1 0.000699089 0.001030321 0.009232436 9 6 -0.005884764 0.002146948 0.004188008 10 1 0.003778020 0.008026604 0.002732531 11 1 -0.000699830 0.001047014 -0.009243110 12 6 0.009027209 0.000010413 -0.004108660 13 6 -0.005837051 -0.002164792 0.004163831 14 1 0.002578699 -0.000013386 0.009835587 15 1 0.003733658 -0.008023685 0.002749935 16 1 -0.000699645 -0.001038891 -0.009250928 ------------------------------------------------------------------- Cartesian Forces: Max 0.009835587 RMS 0.005243084 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012664146 RMS 0.004218195 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 --- -0.03855 0.00489 0.00820 0.00998 0.01195 Eigenvalues --- 0.01536 0.02507 0.02618 0.03857 0.03977 Eigenvalues --- 0.04159 0.04304 0.05333 0.05409 0.05420 Eigenvalues --- 0.05606 0.05684 0.05845 0.06154 0.06829 Eigenvalues --- 0.06983 0.07275 0.08288 0.10895 0.11938 Eigenvalues --- 0.13778 0.14642 0.15272 0.37529 0.37936 Eigenvalues --- 0.38059 0.38169 0.38197 0.38308 0.38316 Eigenvalues --- 0.38600 0.38672 0.38734 0.38942 0.45593 Eigenvalues --- 0.49280 0.51989 Eigenvectors required to have negative eigenvalues: R4 R9 D38 D16 D33 1 -0.56467 0.56463 -0.11329 -0.11322 -0.11312 D1 D41 D2 D34 D19 1 -0.11305 -0.11036 -0.11027 -0.11027 -0.11021 RFO step: Lambda0=3.337539134D-09 Lambda=-4.49202368D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01617296 RMS(Int)= 0.00045942 Iteration 2 RMS(Cart)= 0.00033515 RMS(Int)= 0.00027683 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00914 0.00000 0.02415 0.02415 2.05748 R2 2.03001 0.00929 0.00000 0.02479 0.02479 2.05479 R3 2.62530 0.01264 0.00000 0.02841 0.02841 2.65371 R4 3.81868 0.00277 0.00000 -0.04544 -0.04544 3.77324 R5 2.62535 0.01264 0.00000 0.02836 0.02836 2.65371 R6 2.03309 0.01010 0.00000 0.02607 0.02607 2.05916 R7 2.03334 0.00914 0.00000 0.02414 0.02414 2.05748 R8 2.03006 0.00928 0.00000 0.02474 0.02474 2.05480 R9 3.81837 0.00275 0.00000 -0.04511 -0.04511 3.77327 R10 2.03329 0.00916 0.00000 0.02418 0.02418 2.05748 R11 2.03001 0.00929 0.00000 0.02478 0.02478 2.05480 R12 2.62536 0.01265 0.00000 0.02837 0.02837 2.65372 R13 2.62520 0.01266 0.00000 0.02849 0.02848 2.65369 R14 2.03306 0.01011 0.00000 0.02609 0.02609 2.05915 R15 2.03332 0.00915 0.00000 0.02416 0.02416 2.05748 R16 2.03000 0.00930 0.00000 0.02479 0.02479 2.05479 A1 1.98652 -0.00041 0.00000 -0.01482 -0.01537 1.97115 A2 2.07703 0.00004 0.00000 -0.00684 -0.00755 2.06948 A3 1.75506 0.00086 0.00000 0.02450 0.02448 1.77953 A4 2.07502 -0.00032 0.00000 -0.01085 -0.01138 2.06364 A5 1.68321 -0.00027 0.00000 0.01172 0.01185 1.69507 A6 1.77739 0.00060 0.00000 0.02133 0.02133 1.79872 A7 2.10360 0.00014 0.00000 -0.00473 -0.00536 2.09824 A8 2.06251 -0.00023 0.00000 -0.00608 -0.00646 2.05605 A9 2.06268 -0.00024 0.00000 -0.00624 -0.00662 2.05606 A10 2.07710 0.00003 0.00000 -0.00696 -0.00765 2.06945 A11 2.07487 -0.00031 0.00000 -0.01066 -0.01119 2.06368 A12 1.77795 0.00059 0.00000 0.02093 0.02093 1.79888 A13 1.98633 -0.00040 0.00000 -0.01466 -0.01520 1.97112 A14 1.75533 0.00086 0.00000 0.02422 0.02420 1.77953 A15 1.68282 -0.00026 0.00000 0.01197 0.01210 1.69491 A16 1.75484 0.00088 0.00000 0.02469 0.02467 1.77951 A17 1.68311 -0.00026 0.00000 0.01177 0.01190 1.69501 A18 1.77775 0.00058 0.00000 0.02109 0.02108 1.79883 A19 1.98667 -0.00042 0.00000 -0.01497 -0.01551 1.97116 A20 2.07694 0.00004 0.00000 -0.00682 -0.00753 2.06941 A21 2.07492 -0.00031 0.00000 -0.01073 -0.01126 2.06367 A22 2.10335 0.00017 0.00000 -0.00449 -0.00514 2.09821 A23 2.06269 -0.00024 0.00000 -0.00624 -0.00662 2.05607 A24 2.06279 -0.00025 0.00000 -0.00634 -0.00672 2.05607 A25 1.77764 0.00057 0.00000 0.02111 0.02110 1.79874 A26 1.75511 0.00087 0.00000 0.02442 0.02441 1.77951 A27 1.68285 -0.00026 0.00000 0.01199 0.01212 1.69497 A28 2.07724 0.00004 0.00000 -0.00700 -0.00770 2.06954 A29 2.07483 -0.00031 0.00000 -0.01066 -0.01120 2.06363 A30 1.98652 -0.00041 0.00000 -0.01482 -0.01537 1.97115 D1 -3.10202 -0.00024 0.00000 -0.00173 -0.00158 -3.10360 D2 -0.31497 -0.00131 0.00000 -0.05654 -0.05633 -0.37131 D3 0.62526 0.00115 0.00000 0.06277 0.06252 0.68778 D4 -2.87088 0.00009 0.00000 0.00795 0.00777 -2.86311 D5 -1.19466 0.00121 0.00000 0.03933 0.03929 -1.15537 D6 1.59238 0.00015 0.00000 -0.01549 -0.01545 1.57693 D7 3.10455 -0.00007 0.00000 -0.00303 -0.00305 3.10150 D8 -1.03348 0.00050 0.00000 0.00600 0.00621 -1.02727 D9 0.98666 0.00019 0.00000 -0.00103 -0.00095 0.98571 D10 -1.15840 -0.00039 0.00000 -0.01011 -0.01027 -1.16867 D11 0.98675 0.00018 0.00000 -0.00108 -0.00100 0.98575 D12 3.00690 -0.00013 0.00000 -0.00811 -0.00817 2.99873 D13 0.95973 -0.00065 0.00000 -0.01232 -0.01258 0.94715 D14 3.10488 -0.00008 0.00000 -0.00329 -0.00332 3.10157 D15 -1.15815 -0.00039 0.00000 -0.01032 -0.01048 -1.16863 D16 3.10234 0.00023 0.00000 0.00124 0.00110 3.10344 D17 -0.62549 -0.00116 0.00000 -0.06272 -0.06248 -0.68797 D18 1.19425 -0.00121 0.00000 -0.03918 -0.03914 1.15511 D19 0.31533 0.00129 0.00000 0.05603 0.05582 0.37114 D20 2.87068 -0.00010 0.00000 -0.00793 -0.00776 2.86292 D21 -1.59276 -0.00015 0.00000 0.01561 0.01558 -1.57718 D22 -3.10321 0.00006 0.00000 0.00234 0.00237 -3.10085 D23 1.15966 0.00038 0.00000 0.00952 0.00968 1.16933 D24 -0.95845 0.00064 0.00000 0.01164 0.01191 -0.94654 D25 1.03477 -0.00050 0.00000 -0.00661 -0.00682 1.02795 D26 -0.98554 -0.00018 0.00000 0.00057 0.00049 -0.98505 D27 -3.10364 0.00008 0.00000 0.00269 0.00272 -3.10092 D28 -0.98521 -0.00019 0.00000 0.00031 0.00023 -0.98499 D29 -3.00553 0.00012 0.00000 0.00748 0.00754 -2.99799 D30 1.15956 0.00038 0.00000 0.00960 0.00977 1.16932 D31 1.19444 -0.00122 0.00000 -0.03931 -0.03928 1.15516 D32 -1.59277 -0.00015 0.00000 0.01564 0.01560 -1.57716 D33 3.10173 0.00025 0.00000 0.00182 0.00168 3.10342 D34 0.31453 0.00131 0.00000 0.05678 0.05657 0.37109 D35 -0.62555 -0.00116 0.00000 -0.06270 -0.06245 -0.68801 D36 2.87043 -0.00009 0.00000 -0.00775 -0.00757 2.86286 D37 -1.19509 0.00123 0.00000 0.03967 0.03964 -1.15545 D38 -3.10276 -0.00022 0.00000 -0.00109 -0.00095 -3.10371 D39 0.62448 0.00117 0.00000 0.06335 0.06310 0.68759 D40 1.59210 0.00016 0.00000 -0.01526 -0.01523 1.57687 D41 -0.31557 -0.00129 0.00000 -0.05603 -0.05582 -0.37139 D42 -2.87152 0.00010 0.00000 0.00842 0.00824 -2.86327 Item Value Threshold Converged? Maximum Force 0.012664 0.000450 NO RMS Force 0.004218 0.000300 NO Maximum Displacement 0.036656 0.001800 NO RMS Displacement 0.016033 0.001200 NO Predicted change in Energy=-2.373529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968537 -1.215889 0.250100 2 1 0 -1.319628 -2.142962 -0.200114 3 1 0 -0.829465 -1.293213 1.325744 4 6 0 -1.430050 0.002319 -0.274296 5 6 0 -0.964574 1.219094 0.249923 6 1 0 -1.818171 0.002874 -1.292490 7 1 0 -1.312540 2.147225 -0.200542 8 1 0 -0.825405 1.296225 1.325571 9 6 0 0.968594 1.215929 -0.249845 10 1 0 1.319611 2.142837 0.200761 11 1 0 0.829790 1.293606 -1.325499 12 6 0 1.430002 -0.002429 0.274309 13 6 0 0.964473 -1.219027 -0.250235 14 1 0 1.818082 -0.003252 1.292516 15 1 0 1.312486 -2.147346 0.199800 16 1 0 0.825043 -1.295714 -1.325876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088771 0.000000 3 H 1.087351 1.813995 0.000000 4 C 1.404285 2.149401 2.144583 0.000000 5 C 2.434987 3.410575 2.736300 1.404285 0.000000 6 H 2.141692 2.458951 3.084240 1.089659 2.141695 7 H 3.410565 4.290193 3.794671 2.149389 1.088773 8 H 2.736392 3.794730 2.589442 2.144613 1.087352 9 C 3.148993 4.064551 3.465731 2.688297 1.996726 10 H 4.064369 5.049194 4.206014 3.516836 2.464390 11 H 3.466130 4.206719 4.058799 2.807014 2.388985 12 C 2.688133 3.516734 2.806569 2.912197 2.688254 13 C 1.996715 2.464403 2.389022 2.688123 3.148939 14 H 3.212844 4.080628 2.945269 3.606286 3.213146 15 H 2.464387 2.662325 2.566173 3.516721 4.064533 16 H 2.388933 2.566083 3.125459 2.806449 3.465564 6 7 8 9 10 6 H 0.000000 7 H 2.458913 0.000000 8 H 3.084248 1.813979 0.000000 9 C 3.213202 2.464409 2.388894 0.000000 10 H 4.081044 2.662571 2.565744 1.088769 0.000000 11 H 2.945976 2.565886 3.125356 1.087351 1.813998 12 C 3.606316 3.516822 2.806869 1.404291 2.149364 13 C 3.212856 4.064346 3.466023 2.434960 3.410521 14 H 4.461461 4.081001 2.945804 2.141708 2.458882 15 H 4.080611 5.049195 4.206675 3.410580 4.290189 16 H 2.945170 4.205885 4.058608 2.736202 3.794583 11 12 13 14 15 11 H 0.000000 12 C 2.144609 0.000000 13 C 2.736359 1.404270 0.000000 14 H 3.084245 1.089657 2.141690 0.000000 15 H 3.794691 2.149425 1.088770 2.459023 0.000000 16 H 2.589325 2.144564 1.087349 3.084244 1.813991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965589 -1.217120 0.255424 2 1 0 -1.317943 -2.144660 -0.192837 3 1 0 -0.820562 -1.294220 1.330298 4 6 0 -1.431509 0.000474 -0.266495 5 6 0 -0.964739 1.217866 0.255137 6 1 0 -1.825170 0.000490 -1.282559 7 1 0 -1.316339 2.145532 -0.193459 8 1 0 -0.819812 1.295221 1.330008 9 6 0 0.965680 1.217149 -0.255153 10 1 0 1.317962 2.144525 0.193501 11 1 0 0.820921 1.294602 -1.330037 12 6 0 1.431493 -0.000596 0.266525 13 6 0 0.964669 -1.217810 -0.255431 14 1 0 1.825114 -0.000879 1.282603 15 1 0 1.316314 -2.145664 0.192734 16 1 0 0.819481 -1.294722 -1.330295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5175776 4.0190163 2.4439237 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 230.2051191866 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: "H:\Y3C Physical\lkb_chair_ts_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000007 -0.002841 -0.000641 Ang= 0.33 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) = -234.556904972 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0101 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= 1.16D+02 8.20D+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= 1.76D+01 9.14D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.49D-02 7.39D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.56D-04 2.33D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.46D-08 7.45D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.51D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 67.29 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. Calling FoFJK, ICntrl= 100127 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 0.001307643 -0.000201650 -0.000736743 2 1 -0.000282128 -0.000418968 -0.000028657 3 1 -0.000134126 -0.000157840 0.000507714 4 6 -0.001427367 0.000003663 0.000795963 5 6 0.001313166 0.000204108 -0.000728784 6 1 0.000124427 -0.000000327 -0.000603607 7 1 -0.000281766 0.000418778 -0.000027532 8 1 -0.000137531 0.000152935 0.000507460 9 6 -0.001311377 0.000202031 0.000738724 10 1 0.000282879 0.000422206 0.000024506 11 1 0.000133783 0.000154455 -0.000507367 12 6 0.001430947 0.000006009 -0.000800166 13 6 -0.001316643 -0.000208201 0.000732894 14 1 -0.000123645 -0.000000442 0.000604156 15 1 0.000281862 -0.000418007 0.000031068 16 1 0.000139877 -0.000158750 -0.000509626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430947 RMS 0.000604833 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000860204 RMS 0.000268949 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.04053 0.00456 0.00750 0.00937 0.01157 Eigenvalues --- 0.01531 0.02434 0.02536 0.03798 0.03957 Eigenvalues --- 0.04221 0.04429 0.05220 0.05327 0.05411 Eigenvalues --- 0.05653 0.05701 0.05795 0.06020 0.07065 Eigenvalues --- 0.07074 0.07417 0.08452 0.10595 0.11597 Eigenvalues --- 0.13712 0.14785 0.15127 0.34612 0.35017 Eigenvalues --- 0.35145 0.35341 0.35412 0.35514 0.35545 Eigenvalues --- 0.35801 0.35860 0.35951 0.36156 0.42354 Eigenvalues --- 0.45610 0.47889 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R3 R5 1 0.56662 -0.56660 0.11126 -0.11126 0.11125 R13 D38 D16 D1 D33 1 -0.11125 0.10803 0.10799 0.10799 0.10798 RFO step: Lambda0=1.558516510D-11 Lambda=-1.54946629D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00704391 RMS(Int)= 0.00009521 Iteration 2 RMS(Cart)= 0.00006877 RMS(Int)= 0.00006850 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 0.00046 0.00000 0.00206 0.00206 2.05954 R2 2.05479 0.00049 0.00000 0.00229 0.00229 2.05708 R3 2.65371 0.00085 0.00000 0.00593 0.00594 2.65965 R4 3.77324 -0.00027 0.00000 -0.05527 -0.05527 3.71797 R5 2.65371 0.00086 0.00000 0.00593 0.00593 2.65965 R6 2.05916 0.00052 0.00000 0.00161 0.00161 2.06077 R7 2.05748 0.00046 0.00000 0.00206 0.00206 2.05954 R8 2.05480 0.00049 0.00000 0.00229 0.00229 2.05708 R9 3.77327 -0.00027 0.00000 -0.05529 -0.05529 3.71797 R10 2.05748 0.00046 0.00000 0.00206 0.00206 2.05954 R11 2.05480 0.00049 0.00000 0.00229 0.00229 2.05708 R12 2.65372 0.00085 0.00000 0.00592 0.00592 2.65965 R13 2.65369 0.00086 0.00000 0.00596 0.00596 2.65965 R14 2.05915 0.00052 0.00000 0.00162 0.00162 2.06077 R15 2.05748 0.00046 0.00000 0.00206 0.00206 2.05954 R16 2.05479 0.00050 0.00000 0.00229 0.00229 2.05708 A1 1.97115 -0.00009 0.00000 -0.00756 -0.00770 1.96345 A2 2.06948 0.00002 0.00000 -0.00541 -0.00553 2.06395 A3 1.77953 0.00009 0.00000 0.00746 0.00746 1.78700 A4 2.06364 -0.00007 0.00000 -0.00465 -0.00483 2.05881 A5 1.69507 0.00005 0.00000 0.01097 0.01098 1.70605 A6 1.79872 0.00009 0.00000 0.01002 0.01005 1.80876 A7 2.09824 0.00004 0.00000 -0.00461 -0.00479 2.09345 A8 2.05605 -0.00006 0.00000 -0.00277 -0.00286 2.05319 A9 2.05606 -0.00006 0.00000 -0.00278 -0.00287 2.05319 A10 2.06945 0.00001 0.00000 -0.00539 -0.00550 2.06395 A11 2.06368 -0.00007 0.00000 -0.00468 -0.00486 2.05882 A12 1.79888 0.00008 0.00000 0.00986 0.00988 1.80876 A13 1.97112 -0.00009 0.00000 -0.00753 -0.00767 1.96345 A14 1.77953 0.00009 0.00000 0.00746 0.00746 1.78699 A15 1.69491 0.00005 0.00000 0.01111 0.01113 1.70604 A16 1.77951 0.00009 0.00000 0.00748 0.00749 1.78699 A17 1.69501 0.00005 0.00000 0.01102 0.01103 1.70605 A18 1.79883 0.00008 0.00000 0.00991 0.00994 1.80877 A19 1.97116 -0.00009 0.00000 -0.00757 -0.00771 1.96345 A20 2.06941 0.00002 0.00000 -0.00535 -0.00546 2.06395 A21 2.06367 -0.00007 0.00000 -0.00468 -0.00486 2.05881 A22 2.09821 0.00004 0.00000 -0.00458 -0.00476 2.09345 A23 2.05607 -0.00006 0.00000 -0.00279 -0.00288 2.05319 A24 2.05607 -0.00006 0.00000 -0.00279 -0.00289 2.05319 A25 1.79874 0.00008 0.00000 0.00999 0.01002 1.80876 A26 1.77951 0.00009 0.00000 0.00747 0.00747 1.78699 A27 1.69497 0.00005 0.00000 0.01106 0.01107 1.70604 A28 2.06954 0.00001 0.00000 -0.00547 -0.00558 2.06395 A29 2.06363 -0.00007 0.00000 -0.00463 -0.00481 2.05882 A30 1.97115 -0.00009 0.00000 -0.00756 -0.00770 1.96345 D1 -3.10360 0.00001 0.00000 0.00422 0.00425 -3.09935 D2 -0.37131 -0.00025 0.00000 -0.02356 -0.02351 -0.39481 D3 0.68778 0.00027 0.00000 0.03525 0.03519 0.72297 D4 -2.86311 0.00002 0.00000 0.00747 0.00743 -2.85568 D5 -1.15537 0.00018 0.00000 0.01767 0.01765 -1.13772 D6 1.57693 -0.00007 0.00000 -0.01011 -0.01011 1.56682 D7 3.10150 -0.00003 0.00000 -0.00293 -0.00293 3.09856 D8 -1.02727 0.00006 0.00000 -0.00179 -0.00177 -1.02904 D9 0.98571 0.00001 0.00000 -0.00470 -0.00471 0.98100 D10 -1.16867 -0.00008 0.00000 -0.00588 -0.00591 -1.17457 D11 0.98575 0.00000 0.00000 -0.00473 -0.00474 0.98101 D12 2.99873 -0.00005 0.00000 -0.00764 -0.00768 2.99105 D13 0.94715 -0.00012 0.00000 -0.00415 -0.00417 0.94298 D14 3.10157 -0.00003 0.00000 -0.00300 -0.00300 3.09856 D15 -1.16863 -0.00008 0.00000 -0.00591 -0.00594 -1.17458 D16 3.10344 -0.00001 0.00000 -0.00408 -0.00411 3.09933 D17 -0.68797 -0.00027 0.00000 -0.03507 -0.03500 -0.72297 D18 1.15511 -0.00018 0.00000 -0.01743 -0.01740 1.13771 D19 0.37114 0.00025 0.00000 0.02370 0.02364 0.39479 D20 2.86292 -0.00002 0.00000 -0.00729 -0.00725 2.85567 D21 -1.57718 0.00007 0.00000 0.01035 0.01035 -1.56684 D22 -3.10085 0.00002 0.00000 0.00231 0.00231 -3.09854 D23 1.16933 0.00008 0.00000 0.00523 0.00526 1.17460 D24 -0.94654 0.00011 0.00000 0.00356 0.00358 -0.94296 D25 1.02795 -0.00006 0.00000 0.00113 0.00111 1.02907 D26 -0.98505 -0.00001 0.00000 0.00406 0.00407 -0.98098 D27 -3.10092 0.00003 0.00000 0.00238 0.00238 -3.09854 D28 -0.98499 -0.00001 0.00000 0.00400 0.00401 -0.98098 D29 -2.99799 0.00005 0.00000 0.00693 0.00697 -2.99103 D30 1.16932 0.00008 0.00000 0.00525 0.00528 1.17460 D31 1.15516 -0.00019 0.00000 -0.01747 -0.01745 1.13771 D32 -1.57716 0.00007 0.00000 0.01033 0.01033 -1.56683 D33 3.10342 -0.00001 0.00000 -0.00404 -0.00407 3.09935 D34 0.37109 0.00025 0.00000 0.02376 0.02371 0.39480 D35 -0.68801 -0.00027 0.00000 -0.03504 -0.03497 -0.72298 D36 2.86286 -0.00002 0.00000 -0.00723 -0.00719 2.85567 D37 -1.15545 0.00019 0.00000 0.01776 0.01774 -1.13772 D38 -3.10371 0.00001 0.00000 0.00434 0.00437 -3.09934 D39 0.68759 0.00028 0.00000 0.03544 0.03537 0.72296 D40 1.57687 -0.00007 0.00000 -0.01005 -0.01004 1.56683 D41 -0.37139 -0.00025 0.00000 -0.02347 -0.02341 -0.39480 D42 -2.86327 0.00002 0.00000 0.00763 0.00759 -2.85568 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.027076 0.001800 NO RMS Displacement 0.007035 0.001200 NO Predicted change in Energy=-7.882150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954299 -1.216948 0.246747 2 1 0 -1.313591 -2.142995 -0.201740 3 1 0 -0.826649 -1.298329 1.324731 4 6 0 -1.429311 0.002400 -0.271328 5 6 0 -0.950266 1.220114 0.246874 6 1 0 -1.813216 0.003091 -1.292031 7 1 0 -1.306472 2.147394 -0.201529 8 1 0 -0.822352 1.300970 1.324866 9 6 0 0.954266 1.216982 -0.246759 10 1 0 1.313554 2.143025 0.201741 11 1 0 0.826628 1.298376 -1.324744 12 6 0 1.429275 -0.002371 0.271307 13 6 0 0.950227 -1.220078 -0.246905 14 1 0 1.813178 -0.003071 1.292011 15 1 0 1.306439 -2.147364 0.201481 16 1 0 0.822301 -1.300918 -1.324897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089860 0.000000 3 H 1.088562 1.811267 0.000000 4 C 1.407426 2.149641 2.145344 0.000000 5 C 2.437065 3.412296 2.742191 1.407424 0.000000 6 H 2.143378 2.458464 3.084550 1.090513 2.143374 7 H 3.412297 4.290395 3.799040 2.149641 1.089860 8 H 2.742200 3.799044 2.599303 2.145348 1.088562 9 C 3.132121 4.053967 3.459484 2.675304 1.967467 10 H 4.053961 5.043279 4.205294 3.511321 2.445135 11 H 3.459500 4.205320 4.061517 2.806867 2.373491 12 C 2.675299 3.511319 2.806850 2.909638 2.675310 13 C 1.967466 2.445136 2.373490 2.675305 3.132129 14 H 3.197656 4.072745 2.940655 3.599694 3.197673 15 H 2.445130 2.650880 2.555898 3.511319 4.053972 16 H 2.373483 2.555897 3.120829 2.806850 3.459489 6 7 8 9 10 6 H 0.000000 7 H 2.458458 0.000000 8 H 3.084550 1.811267 0.000000 9 C 3.197668 2.445127 2.373484 0.000000 10 H 4.072758 2.650884 2.555887 1.089860 0.000000 11 H 2.940682 2.555888 3.120829 1.088562 1.811266 12 C 3.599695 3.511321 2.806867 1.407426 2.149640 13 C 3.197663 4.053964 3.459506 2.437064 3.412294 14 H 4.452869 4.072760 2.940683 2.143378 2.458462 15 H 4.072748 5.043279 4.205324 3.412297 4.290395 16 H 2.940658 4.205293 4.061520 2.742193 3.799039 11 12 13 14 15 11 H 0.000000 12 C 2.145344 0.000000 13 C 2.742193 1.407424 0.000000 14 H 3.084550 1.090513 2.143374 0.000000 15 H 3.799040 2.149642 1.089860 2.458462 0.000000 16 H 2.599298 2.145346 1.088562 3.084551 1.811267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950244 -1.218587 0.254220 2 1 0 -1.311421 -2.145275 -0.191421 3 1 0 -0.814079 -1.299688 1.331183 4 6 0 -1.431361 -0.000085 -0.260199 5 6 0 -0.950394 1.218478 0.254211 6 1 0 -1.823188 -0.000110 -1.277887 7 1 0 -1.311666 2.145120 -0.191449 8 1 0 -0.814243 1.299614 1.331173 9 6 0 0.950247 1.218588 -0.254210 10 1 0 1.311420 2.145271 0.191444 11 1 0 0.814094 1.299701 -1.331174 12 6 0 1.431361 0.000081 0.260200 13 6 0 0.950391 -1.218476 -0.254221 14 1 0 1.823186 0.000097 1.277889 15 1 0 1.311668 -2.145124 0.191423 16 1 0 0.814228 -1.299597 -1.331182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154014 4.0711526 2.4595343 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 230.6386889536 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: "H:\Y3C Physical\lkb_chair_ts_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000003 -0.001494 -0.000218 Ang= 0.17 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) = -234.556982984 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -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 8.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.19D-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. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.99D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 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. Calling FoFJK, ICntrl= 100127 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 0.000010039 -0.000065630 0.000019021 2 1 -0.000003737 -0.000008765 -0.000003299 3 1 -0.000004674 -0.000009095 0.000012343 4 6 -0.000043725 -0.000000584 -0.000052516 5 6 0.000012887 0.000067236 0.000018588 6 1 0.000000310 -0.000000288 -0.000009282 7 1 -0.000004459 0.000008573 -0.000002924 8 1 -0.000005013 0.000008742 0.000012632 9 6 -0.000010101 0.000065938 -0.000019099 10 1 0.000003853 0.000008812 0.000003209 11 1 0.000004402 0.000008982 -0.000012242 12 6 0.000043691 0.000000679 0.000052509 13 6 -0.000012754 -0.000067277 -0.000018529 14 1 -0.000000251 0.000000178 0.000009271 15 1 0.000004230 -0.000008584 0.000003092 16 1 0.000005301 -0.000008918 -0.000012774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067277 RMS 0.000025251 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091545 RMS 0.000020171 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03984 0.00455 0.00760 0.00945 0.01135 Eigenvalues --- 0.01542 0.02427 0.02543 0.03864 0.04037 Eigenvalues --- 0.04296 0.04570 0.05225 0.05363 0.05466 Eigenvalues --- 0.05731 0.05793 0.05831 0.06042 0.07182 Eigenvalues --- 0.07381 0.07581 0.08840 0.10564 0.11485 Eigenvalues --- 0.13866 0.15144 0.15277 0.34255 0.34813 Eigenvalues --- 0.34959 0.35061 0.35143 0.35236 0.35280 Eigenvalues --- 0.35534 0.35588 0.35690 0.35888 0.41756 Eigenvalues --- 0.45090 0.47096 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R12 R5 1 -0.56418 0.56418 0.11336 -0.11336 -0.11336 R13 D38 D16 D1 D33 1 0.11336 -0.10874 -0.10874 -0.10874 -0.10874 RFO step: Lambda0=4.996003611D-16 Lambda=-9.10882646D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014175 RMS(Int)= 0.00000001 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 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R2 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R3 2.65965 0.00009 0.00000 0.00018 0.00018 2.65982 R4 3.71797 0.00002 0.00000 0.00027 0.00027 3.71824 R5 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 R6 2.06077 0.00001 0.00000 0.00001 0.00001 2.06078 R7 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R8 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R9 3.71797 0.00002 0.00000 0.00027 0.00027 3.71824 R10 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R11 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R12 2.65965 0.00009 0.00000 0.00018 0.00018 2.65982 R13 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 R14 2.06077 0.00001 0.00000 0.00001 0.00001 2.06078 R15 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R16 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 A1 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A2 2.06395 0.00000 0.00000 -0.00004 -0.00004 2.06391 A3 1.78700 0.00000 0.00000 0.00003 0.00003 1.78702 A4 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A5 1.70605 0.00000 0.00000 0.00001 0.00001 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.09345 0.00001 0.00000 0.00011 0.00011 2.09356 A8 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A9 2.05319 0.00000 0.00000 -0.00004 -0.00004 2.05314 A10 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A11 2.05882 0.00000 0.00000 0.00006 0.00006 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A14 1.78699 0.00000 0.00000 0.00004 0.00004 1.78702 A15 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A16 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A17 1.70605 0.00000 0.00000 0.00001 0.00001 1.70606 A18 1.80877 0.00000 0.00000 -0.00003 -0.00003 1.80874 A19 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A20 2.06395 0.00000 0.00000 -0.00004 -0.00004 2.06391 A21 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A22 2.09345 0.00001 0.00000 0.00011 0.00011 2.09356 A23 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A24 2.05319 0.00000 0.00000 -0.00004 -0.00004 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A27 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A28 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A29 2.05882 0.00000 0.00000 0.00006 0.00006 2.05888 A30 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 D1 -3.09935 0.00000 0.00000 0.00002 0.00002 -3.09933 D2 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D3 0.72297 0.00000 0.00000 0.00004 0.00004 0.72301 D4 -2.85568 0.00000 0.00000 0.00008 0.00008 -2.85559 D5 -1.13772 0.00000 0.00000 0.00002 0.00002 -1.13770 D6 1.56682 0.00000 0.00000 0.00005 0.00005 1.56688 D7 3.09856 0.00000 0.00000 -0.00016 -0.00016 3.09840 D8 -1.02904 0.00000 0.00000 -0.00021 -0.00021 -1.02925 D9 0.98100 0.00000 0.00000 -0.00023 -0.00023 0.98077 D10 -1.17457 -0.00001 0.00000 -0.00019 -0.00019 -1.17476 D11 0.98101 0.00000 0.00000 -0.00023 -0.00023 0.98077 D12 2.99105 0.00000 0.00000 -0.00025 -0.00025 2.99080 D13 0.94298 -0.00001 0.00000 -0.00012 -0.00012 0.94287 D14 3.09856 0.00000 0.00000 -0.00016 -0.00016 3.09840 D15 -1.17458 -0.00001 0.00000 -0.00018 -0.00018 -1.17476 D16 3.09933 0.00000 0.00000 0.00000 0.00000 3.09933 D17 -0.72297 0.00000 0.00000 -0.00004 -0.00004 -0.72301 D18 1.13771 0.00000 0.00000 -0.00001 -0.00001 1.13770 D19 0.39479 0.00000 0.00000 -0.00003 -0.00003 0.39475 D20 2.85567 0.00000 0.00000 -0.00007 -0.00007 2.85559 D21 -1.56684 0.00000 0.00000 -0.00004 -0.00004 -1.56688 D22 -3.09854 0.00000 0.00000 0.00014 0.00014 -3.09840 D23 1.17460 0.00001 0.00000 0.00016 0.00016 1.17476 D24 -0.94296 0.00001 0.00000 0.00010 0.00010 -0.94287 D25 1.02907 0.00000 0.00000 0.00019 0.00019 1.02925 D26 -0.98098 0.00000 0.00000 0.00021 0.00021 -0.98077 D27 -3.09854 0.00000 0.00000 0.00014 0.00014 -3.09840 D28 -0.98098 0.00000 0.00000 0.00021 0.00021 -0.98077 D29 -2.99103 0.00000 0.00000 0.00023 0.00023 -2.99080 D30 1.17460 0.00001 0.00000 0.00016 0.00016 1.17476 D31 1.13771 0.00000 0.00000 -0.00001 -0.00001 1.13770 D32 -1.56683 0.00000 0.00000 -0.00005 -0.00005 -1.56688 D33 3.09935 0.00000 0.00000 -0.00001 -0.00001 3.09933 D34 0.39480 0.00000 0.00000 -0.00005 -0.00005 0.39475 D35 -0.72298 0.00000 0.00000 -0.00003 -0.00003 -0.72301 D36 2.85567 0.00000 0.00000 -0.00007 -0.00007 2.85559 D37 -1.13772 0.00000 0.00000 0.00002 0.00002 -1.13770 D38 -3.09934 0.00000 0.00000 0.00001 0.00001 -3.09933 D39 0.72296 0.00000 0.00000 0.00005 0.00005 0.72301 D40 1.56683 0.00000 0.00000 0.00005 0.00005 1.56688 D41 -0.39480 0.00000 0.00000 0.00005 0.00005 -0.39475 D42 -2.85568 0.00000 0.00000 0.00009 0.00009 -2.85559 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-4.554413D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4074 -DE/DX = 0.0001 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4074 -DE/DX = 0.0001 ! ! R6 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4074 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.4074 -DE/DX = 0.0001 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4976 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2556 -DE/DX = 0.0 ! ! A3 A(2,1,13) 102.3873 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.961 -DE/DX = 0.0 ! ! A5 A(3,1,13) 97.7492 -DE/DX = 0.0 ! ! A6 A(4,1,13) 103.6345 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9457 -DE/DX = 0.0 ! ! A8 A(1,4,6) 117.6391 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6389 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.2558 -DE/DX = 0.0 ! ! A11 A(4,5,8) 117.9615 -DE/DX = 0.0 ! ! A12 A(4,5,9) 103.6345 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4976 -DE/DX = 0.0 ! ! A14 A(7,5,9) 102.3867 -DE/DX = 0.0 ! ! A15 A(8,5,9) 97.7488 -DE/DX = 0.0 ! ! A16 A(5,9,10) 102.3872 -DE/DX = 0.0 ! ! A17 A(5,9,11) 97.7492 -DE/DX = 0.0 ! ! A18 A(5,9,12) 103.6347 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4975 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2556 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.961 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.9457 -DE/DX = 0.0 ! ! A23 A(9,12,14) 117.6391 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6389 -DE/DX = 0.0 ! ! A25 A(1,13,12) 103.6342 -DE/DX = 0.0 ! ! A26 A(1,13,15) 102.3869 -DE/DX = 0.0 ! ! A27 A(1,13,16) 97.7488 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.2559 -DE/DX = 0.0 ! ! A29 A(12,13,16) 117.9614 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4977 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.5799 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -22.621 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 41.4229 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -163.6182 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -65.1865 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 89.7724 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.5346 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -58.9598 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.2074 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -67.2981 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.2076 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 171.3747 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.0289 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.5346 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -67.2983 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.5786 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -41.4233 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 65.1858 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 22.6196 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 163.6178 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -89.7731 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -177.5333 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 67.2994 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) -54.0277 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 58.9611 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -56.2062 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -177.5333 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -56.206 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -171.3732 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 67.2997 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) 65.186 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) -89.7728 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.5794 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 22.6206 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -41.4236 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 163.6176 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) -65.1864 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -177.5793 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 41.4224 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) 89.7725 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -22.6204 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -163.6187 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954299 -1.216948 0.246747 2 1 0 -1.313591 -2.142995 -0.201740 3 1 0 -0.826649 -1.298329 1.324731 4 6 0 -1.429311 0.002400 -0.271328 5 6 0 -0.950266 1.220114 0.246874 6 1 0 -1.813216 0.003091 -1.292031 7 1 0 -1.306472 2.147394 -0.201529 8 1 0 -0.822352 1.300970 1.324866 9 6 0 0.954266 1.216982 -0.246759 10 1 0 1.313554 2.143025 0.201741 11 1 0 0.826628 1.298376 -1.324744 12 6 0 1.429275 -0.002371 0.271307 13 6 0 0.950227 -1.220078 -0.246905 14 1 0 1.813178 -0.003071 1.292011 15 1 0 1.306439 -2.147364 0.201481 16 1 0 0.822301 -1.300918 -1.324897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089860 0.000000 3 H 1.088562 1.811267 0.000000 4 C 1.407426 2.149641 2.145344 0.000000 5 C 2.437065 3.412296 2.742191 1.407424 0.000000 6 H 2.143378 2.458464 3.084550 1.090513 2.143374 7 H 3.412297 4.290395 3.799040 2.149641 1.089860 8 H 2.742200 3.799044 2.599303 2.145348 1.088562 9 C 3.132121 4.053967 3.459484 2.675304 1.967467 10 H 4.053961 5.043279 4.205294 3.511321 2.445135 11 H 3.459500 4.205320 4.061517 2.806867 2.373491 12 C 2.675299 3.511319 2.806850 2.909638 2.675310 13 C 1.967466 2.445136 2.373490 2.675305 3.132129 14 H 3.197656 4.072745 2.940655 3.599694 3.197673 15 H 2.445130 2.650880 2.555898 3.511319 4.053972 16 H 2.373483 2.555897 3.120829 2.806850 3.459489 6 7 8 9 10 6 H 0.000000 7 H 2.458458 0.000000 8 H 3.084550 1.811267 0.000000 9 C 3.197668 2.445127 2.373484 0.000000 10 H 4.072758 2.650884 2.555887 1.089860 0.000000 11 H 2.940682 2.555888 3.120829 1.088562 1.811266 12 C 3.599695 3.511321 2.806867 1.407426 2.149640 13 C 3.197663 4.053964 3.459506 2.437064 3.412294 14 H 4.452869 4.072760 2.940683 2.143378 2.458462 15 H 4.072748 5.043279 4.205324 3.412297 4.290395 16 H 2.940658 4.205293 4.061520 2.742193 3.799039 11 12 13 14 15 11 H 0.000000 12 C 2.145344 0.000000 13 C 2.742193 1.407424 0.000000 14 H 3.084550 1.090513 2.143374 0.000000 15 H 3.799040 2.149642 1.089860 2.458462 0.000000 16 H 2.599298 2.145346 1.088562 3.084551 1.811267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950244 -1.218587 0.254220 2 1 0 -1.311421 -2.145275 -0.191421 3 1 0 -0.814079 -1.299688 1.331183 4 6 0 -1.431361 -0.000085 -0.260199 5 6 0 -0.950394 1.218478 0.254211 6 1 0 -1.823188 -0.000110 -1.277887 7 1 0 -1.311666 2.145120 -0.191449 8 1 0 -0.814243 1.299614 1.331173 9 6 0 0.950247 1.218588 -0.254210 10 1 0 1.311420 2.145271 0.191444 11 1 0 0.814094 1.299701 -1.331174 12 6 0 1.431361 0.000081 0.260200 13 6 0 0.950391 -1.218476 -0.254221 14 1 0 1.823186 0.000097 1.277889 15 1 0 1.311668 -2.145124 0.191423 16 1 0 0.814228 -1.299597 -1.331182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154014 4.0711526 2.4595343 ********************************************************************** 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 -- -10.18654 -10.18654 -10.18653 -10.18652 -10.16935 Alpha occ. eigenvalues -- -10.16935 -0.80659 -0.74818 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54154 -0.46977 -0.44895 -0.43223 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36424 -0.35737 -0.34740 Alpha occ. eigenvalues -- -0.33448 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01121 0.06357 0.10946 0.11178 0.13037 Alpha virt. eigenvalues -- 0.14654 0.15199 0.15430 0.18921 0.19154 Alpha virt. eigenvalues -- 0.19792 0.19919 0.22334 0.30422 0.31677 Alpha virt. eigenvalues -- 0.35237 0.35282 0.50258 0.51130 0.51631 Alpha virt. eigenvalues -- 0.52411 0.57506 0.57626 0.60941 0.62536 Alpha virt. eigenvalues -- 0.63427 0.64909 0.66893 0.74337 0.74753 Alpha virt. eigenvalues -- 0.79554 0.80640 0.81028 0.83908 0.85957 Alpha virt. eigenvalues -- 0.86130 0.87829 0.90601 0.93799 0.94169 Alpha virt. eigenvalues -- 0.94243 0.96056 0.97658 1.04810 1.16475 Alpha virt. eigenvalues -- 1.17993 1.22319 1.24497 1.37534 1.39591 Alpha virt. eigenvalues -- 1.40550 1.52919 1.56371 1.58513 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74583 1.80038 1.80953 1.89201 Alpha virt. eigenvalues -- 1.95339 2.01559 2.04010 2.08515 2.08593 Alpha virt. eigenvalues -- 2.09174 2.24254 2.24537 2.26418 2.27475 Alpha virt. eigenvalues -- 2.28716 2.29595 2.31012 2.47299 2.51655 Alpha virt. eigenvalues -- 2.58650 2.59409 2.76206 2.79167 2.81329 Alpha virt. eigenvalues -- 2.84721 4.14472 4.25296 4.26659 4.42188 Alpha virt. eigenvalues -- 4.42278 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092116 0.359569 0.375402 0.552896 -0.047613 -0.053277 2 H 0.359569 0.577361 -0.041720 -0.028098 0.005480 -0.007270 3 H 0.375402 -0.041720 0.575628 -0.033093 -0.008058 0.005621 4 C 0.552896 -0.028098 -0.033093 4.831534 0.552896 0.377865 5 C -0.047613 0.005480 -0.008058 0.552896 5.092112 -0.053277 6 H -0.053277 -0.007270 0.005621 0.377865 -0.053277 0.616934 7 H 0.005480 -0.000204 -0.000122 -0.028098 0.359569 -0.007270 8 H -0.008058 -0.000122 0.004814 -0.033093 0.375402 0.005621 9 C -0.021670 0.000565 -0.000151 -0.040069 0.148791 -0.001123 10 H 0.000565 -0.000002 -0.000044 0.002173 -0.009396 -0.000048 11 H -0.000151 -0.000044 0.000066 -0.007666 -0.023423 0.001525 12 C -0.040069 0.002173 -0.007666 -0.055277 -0.040069 -0.000546 13 C 0.148790 -0.009396 -0.023423 -0.040069 -0.021670 -0.001123 14 H -0.001123 -0.000048 0.001525 -0.000546 -0.001123 0.000027 15 H -0.009396 -0.000789 -0.002091 0.002173 0.000565 -0.000048 16 H -0.023423 -0.002091 0.002413 -0.007666 -0.000151 0.001525 7 8 9 10 11 12 1 C 0.005480 -0.008058 -0.021670 0.000565 -0.000151 -0.040069 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002173 3 H -0.000122 0.004814 -0.000151 -0.000044 0.000066 -0.007666 4 C -0.028098 -0.033093 -0.040069 0.002173 -0.007666 -0.055277 5 C 0.359569 0.375402 0.148791 -0.009396 -0.023423 -0.040069 6 H -0.007270 0.005621 -0.001123 -0.000048 0.001525 -0.000546 7 H 0.577362 -0.041720 -0.009396 -0.000789 -0.002091 0.002173 8 H -0.041720 0.575627 -0.023423 -0.002091 0.002413 -0.007666 9 C -0.009396 -0.023423 5.092115 0.359569 0.375402 0.552896 10 H -0.000789 -0.002091 0.359569 0.577362 -0.041720 -0.028098 11 H -0.002091 0.002413 0.375402 -0.041720 0.575628 -0.033093 12 C 0.002173 -0.007666 0.552896 -0.028098 -0.033093 4.831534 13 C 0.000565 -0.000151 -0.047613 0.005480 -0.008058 0.552896 14 H -0.000048 0.001525 -0.053277 -0.007270 0.005621 0.377865 15 H -0.000002 -0.000044 0.005480 -0.000204 -0.000122 -0.028098 16 H -0.000044 0.000066 -0.008058 -0.000122 0.004814 -0.033093 13 14 15 16 1 C 0.148790 -0.001123 -0.009396 -0.023423 2 H -0.009396 -0.000048 -0.000789 -0.002091 3 H -0.023423 0.001525 -0.002091 0.002413 4 C -0.040069 -0.000546 0.002173 -0.007666 5 C -0.021670 -0.001123 0.000565 -0.000151 6 H -0.001123 0.000027 -0.000048 0.001525 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000151 0.001525 -0.000044 0.000066 9 C -0.047613 -0.053277 0.005480 -0.008058 10 H 0.005480 -0.007270 -0.000204 -0.000122 11 H -0.008058 0.005621 -0.000122 0.004814 12 C 0.552896 0.377865 -0.028098 -0.033093 13 C 5.092113 -0.053277 0.359569 0.375402 14 H -0.053277 0.616934 -0.007270 0.005621 15 H 0.359569 -0.007270 0.577361 -0.041720 16 H 0.375402 0.005621 -0.041720 0.575627 Mulliken charges: 1 1 C -0.330038 2 H 0.144636 3 H 0.150900 4 C -0.045862 5 C -0.330037 6 H 0.114865 7 H 0.144636 8 H 0.150900 9 C -0.330038 10 H 0.144636 11 H 0.150900 12 C -0.045862 13 C -0.330037 14 H 0.114865 15 H 0.144636 16 H 0.150900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034502 4 C 0.069003 5 C -0.034500 9 C -0.034503 12 C 0.069003 13 C -0.034500 APT charges: 1 1 C 0.126288 2 H -0.001750 3 H -0.029313 4 C -0.199712 5 C 0.126289 6 H 0.009261 7 H -0.001751 8 H -0.029312 9 C 0.126289 10 H -0.001751 11 H -0.029313 12 C -0.199713 13 C 0.126289 14 H 0.009261 15 H -0.001750 16 H -0.029312 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095225 4 C -0.190452 5 C 0.095227 9 C 0.095225 12 C -0.190452 13 C 0.095227 Electronic spatial extent (au): = 571.0110 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= -42.3970 YY= -35.5133 ZZ= -36.3845 XY= -0.0004 XZ= 1.6707 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2987 YY= 2.5849 ZZ= 1.7138 XY= -0.0004 XZ= 1.6707 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 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= -385.9821 YYYY= -319.7705 ZZZZ= -91.2951 XXXY= -0.0027 XXXZ= 10.2053 YYYX= -0.0006 YYYZ= 0.0006 ZZZX= 1.4153 ZZZY= 0.0001 XXYY= -111.3966 XXZZ= -73.1079 YYZZ= -70.6225 XXYZ= 0.0002 YYXZ= 3.3167 ZZXY= -0.0001 N-N= 2.306386889536D+02 E-N=-1.003413394387D+03 KE= 2.321968241874D+02 Exact polarizability: 72.857 0.000 75.890 6.017 0.000 53.228 Approx polarizability: 136.594 0.001 119.549 14.514 0.001 78.973 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -565.5555 -0.0009 -0.0007 0.0002 20.5578 26.7609 Low frequencies --- 39.2250 194.3208 268.0449 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5411952 1.9460642 0.4004641 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 -- -565.5555 194.3208 268.0121 Red. masses -- 10.4780 2.1446 7.9645 Frc consts -- 1.9746 0.0477 0.3371 IR Inten -- 0.0828 0.8670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 3 1 -0.11 -0.03 0.01 0.17 0.20 0.14 0.14 -0.04 -0.04 4 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 6 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 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 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 10 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 11 1 -0.11 -0.03 0.01 0.17 0.20 0.15 -0.14 0.04 0.04 12 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 14 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 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 -0.14 -0.14 -0.04 0.04 4 5 6 A A A Frequencies -- 375.5218 387.7292 439.3274 Red. masses -- 1.9545 4.2981 1.7815 Frc consts -- 0.1624 0.3807 0.2026 IR Inten -- 3.2975 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 2 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 3 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 5 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 6 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 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 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 10 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 11 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 13 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 14 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 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 -- 486.9228 518.3145 780.2610 Red. masses -- 1.5358 2.7516 1.3929 Frc consts -- 0.2145 0.4355 0.4996 IR Inten -- 1.2432 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 -0.03 -0.02 2 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.27 -0.01 0.16 3 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 5 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 0.03 -0.02 6 1 0.39 0.00 -0.08 0.58 0.00 -0.12 -0.46 0.00 0.17 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 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 0.03 0.02 10 1 0.00 0.03 -0.23 0.05 -0.01 0.04 0.27 0.01 -0.16 11 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 13 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 -0.03 0.02 14 1 0.39 0.00 -0.08 -0.58 0.00 0.12 0.46 0.00 -0.17 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 -- 791.4483 828.4723 882.6558 Red. masses -- 1.7479 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5143 IR Inten -- 168.4179 0.0000 30.2562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 2 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 3 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 4 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 5 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 6 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 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 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 10 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 11 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 12 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 13 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 14 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 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 -- 940.5443 988.8156 989.9617 Red. masses -- 1.2567 1.6852 1.1776 Frc consts -- 0.6550 0.9708 0.6799 IR Inten -- 1.1130 0.0000 18.8847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 2 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 3 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 5 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 6 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 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 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 10 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 11 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 13 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 14 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 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 -- 1002.1077 1036.8077 1053.4091 Red. masses -- 1.0373 1.6525 1.2826 Frc consts -- 0.6137 1.0466 0.8385 IR Inten -- 0.0000 0.2411 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 2 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 3 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 5 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 6 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 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 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 10 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 11 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 13 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 14 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 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 -- 1056.0415 1127.1232 1127.5374 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9205 0.9056 IR Inten -- 1.4564 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 2 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 3 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 5 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 6 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 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 0.01 0.01 -0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 10 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 11 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 12 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 13 6 -0.01 0.01 0.02 0.06 0.02 -0.02 0.03 0.03 0.05 14 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 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 -- 1160.8167 1260.0736 1271.7383 Red. masses -- 1.3812 1.4092 1.8645 Frc consts -- 1.0966 1.3183 1.7767 IR Inten -- 0.5146 1.4918 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 2 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 3 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 6 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 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 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 10 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 11 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 14 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 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 -- 1297.1486 1301.7576 1439.5628 Red. masses -- 1.2884 2.0183 1.4085 Frc consts -- 1.2772 2.0151 1.7198 IR Inten -- 0.0000 1.7129 0.5821 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 2 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 3 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 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 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 10 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 11 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 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 -- 1472.5539 1549.5303 1550.5136 Red. masses -- 1.2270 1.2604 1.2373 Frc consts -- 1.5676 1.7830 1.7525 IR Inten -- 0.0000 7.3094 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 2 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 3 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 4 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 5 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 6 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 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 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 10 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 11 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 12 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 13 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04 14 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 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 -- 1556.1329 1609.7065 3128.0836 Red. masses -- 1.6169 2.9437 1.0584 Frc consts -- 2.3069 4.4941 6.1015 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 2 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 3 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 4 6 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 5 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 6 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 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 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 10 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 11 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 12 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 13 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 14 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 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 -- 3129.1202 3132.2886 3132.8255 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1067 6.1119 6.1306 IR Inten -- 25.2803 52.7854 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 2 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 3 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 0.05 -0.01 0.28 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 5 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 6 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 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 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 10 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 11 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 14 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 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 -- 3143.9142 3145.1918 3196.6329 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3392 6.3300 6.7121 IR Inten -- 21.8175 0.0000 11.1803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 3 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 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 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 11 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 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 -- 3199.9511 3200.7621 3202.9894 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7230 6.7239 6.7218 IR Inten -- 0.0000 0.0000 62.0401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 3 1 0.05 -0.03 0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.11 -0.30 0.14 -0.11 0.30 -0.14 -0.11 0.28 -0.13 8 1 0.05 0.03 0.34 -0.05 -0.03 -0.36 -0.05 -0.03 -0.35 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 11 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.11 0.30 -0.14 0.11 -0.30 0.14 -0.11 0.28 -0.13 16 1 -0.05 -0.03 -0.34 0.05 0.03 0.36 -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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 399.68566 443.29981 733.77356 X 0.99990 -0.00004 0.01409 Y 0.00004 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21670 0.19538 0.11804 Rotational constants (GHZ): 4.51540 4.07115 2.45953 1 imaginary frequencies ignored. Zero-point vibrational energy 372975.5 (Joules/Mol) 89.14328 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.58 385.61 540.29 557.86 632.09 (Kelvin) 700.57 745.74 1122.62 1138.72 1191.99 1269.94 1353.23 1422.68 1424.33 1441.81 1491.73 1515.62 1519.41 1621.68 1622.27 1670.15 1812.96 1829.75 1866.31 1872.94 2071.21 2118.67 2229.43 2230.84 2238.93 2316.01 4500.61 4502.10 4506.66 4507.43 4523.39 4525.22 4599.24 4604.01 4605.18 4608.38 Zero-point correction= 0.142059 (Hartree/Particle) Thermal correction to Energy= 0.147980 Thermal correction to Enthalpy= 0.148924 Thermal correction to Gibbs Free Energy= 0.113173 Sum of electronic and zero-point Energies= -234.414924 Sum of electronic and thermal Energies= -234.409003 Sum of electronic and thermal Enthalpies= -234.408059 Sum of electronic and thermal Free Energies= -234.443810 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.859 23.280 75.244 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.081 17.318 9.748 Vibration 1 0.635 1.848 2.186 Vibration 2 0.673 1.732 1.609 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 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.879016D-52 -52.056003 -119.863377 Total V=0 0.193372D+14 13.286393 30.593051 Vib (Bot) 0.233004D-64 -64.632636 -148.822144 Vib (Bot) 1 0.102831D+01 0.012125 0.027920 Vib (Bot) 2 0.721821D+00 -0.141570 -0.325978 Vib (Bot) 3 0.482980D+00 -0.316071 -0.727779 Vib (Bot) 4 0.463783D+00 -0.333685 -0.768338 Vib (Bot) 5 0.393701D+00 -0.404833 -0.932163 Vib (Bot) 6 0.341431D+00 -0.466697 -1.074609 Vib (Bot) 7 0.311902D+00 -0.505982 -1.165067 Vib (V=0) 0.512579D+01 0.709761 1.634284 Vib (V=0) 1 0.164343D+01 0.215751 0.496784 Vib (V=0) 2 0.137808D+01 0.139275 0.320692 Vib (V=0) 3 0.119518D+01 0.077432 0.178294 Vib (V=0) 4 0.118198D+01 0.072610 0.167190 Vib (V=0) 5 0.113640D+01 0.055530 0.127862 Vib (V=0) 6 0.110545D+01 0.043541 0.100257 Vib (V=0) 7 0.108931D+01 0.037150 0.085542 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129073D+06 5.110836 11.768134 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010039 -0.000065630 0.000019021 2 1 -0.000003737 -0.000008765 -0.000003299 3 1 -0.000004674 -0.000009095 0.000012343 4 6 -0.000043725 -0.000000584 -0.000052516 5 6 0.000012887 0.000067236 0.000018588 6 1 0.000000310 -0.000000288 -0.000009282 7 1 -0.000004459 0.000008573 -0.000002924 8 1 -0.000005013 0.000008742 0.000012632 9 6 -0.000010101 0.000065938 -0.000019099 10 1 0.000003853 0.000008812 0.000003209 11 1 0.000004402 0.000008982 -0.000012242 12 6 0.000043691 0.000000679 0.000052509 13 6 -0.000012754 -0.000067277 -0.000018529 14 1 -0.000000251 0.000000178 0.000009271 15 1 0.000004230 -0.000008584 0.000003092 16 1 0.000005301 -0.000008918 -0.000012774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067277 RMS 0.000025251 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RB3LYP|6-31G(d)|C6H10|LKB10|22-Oct -2013|0||# opt=(calcall,ts) freq b3lyp/6-31g(d) geom=connectivity||Tit le Card Required||0,1|C,-0.9542992046,-1.2169477493,0.2467469517|H,-1. 3135911938,-2.1429953984,-0.2017398341|H,-0.8266494942,-1.2983291496,1 .3247312136|C,-1.4293113333,0.0024003879,-0.2713277358|C,-0.9502662538 ,1.2201140399,0.2468737345|H,-1.8132156365,0.0030913553,-1.2920308147| H,-1.3064723216,2.1473937347,-0.2015291163|H,-0.8223515815,1.300969918 ,1.3248657512|C,0.954265856,1.2169822216,-0.246758755|H,1.3135538617,2 .1430248848,0.2017414319|H,0.8266283695,1.2983757186,-1.3247437043|C,1 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37,-0.00876639,0.00632677,-0.04671860,0.09692606,-0.10405472,0.0018336 5,0.00027797,0.00048571,0.04643693,-0.10603996,0.10397451,-0.01633721, 0.00597419,0.01734264,0.00127919,-0.00020154,-0.00044855,-0.00272056,0 .00019017,0.00040516,0.00117987,-0.00769807,0.00276124,0.00458652,0.00 309991,-0.00012394,0.00000656,0.00022396,-0.00040680,-0.00030830,0.000 03023,0.00024795,-0.00057988,-0.00002107,0.00011519,-0.00746809,0.0041 3551,0.00061563,-0.00006943,-0.00002329,-0.00007631,0.00143952,0.00000 391,0.00068683,-0.00392070,-0.01020671,-0.01598912,-0.02739939,0.00612 320,-0.03423170,0.00449473,-0.00323402,-0.00307579,-0.00099110,-0.0015 4357,-0.01043757,0.04680826,0.00178696,-0.00066532,-0.00018156,-0.0004 0008,-0.00000528,0.00030754,-0.00018089,0.00008984,-0.00021322,0.00156 488,0.00043676,-0.00173193,-0.00005741,0.00018196,0.00003829,-0.000215 20,0.00009226,0.00017939,-0.00003314,-0.00004569,-0.00000692,-0.000021 08,0.00001722,0.00006437,-0.00072152,0.00132132,-0.00061025,-0.0003050 6,0.00018923,0.00058021,-0.00001017,-0.00039207,0.00076300,-0.00364983 ,0.00175514,-0.02856110,-0.00219229,-0.05784548,-0.01454115,-0.0008791 4,-0.00421958,-0.00222675,0.00216679,0.00388582,0.02635458,0.00314718, 0.05520387,0.00402752,-0.00163560,-0.00356730,0.00002723,0.00037435,0. 00031181,0.00040584,0.00021186,0.00029019,-0.00077378,0.00239550,0.001 05655,-0.00159564,-0.00100100,0.00027271,0.00051827,-0.00014465,0.0001 5461,0.00011357,0.00003410,-0.00010786,0.00011521,0.00006436,-0.000043 39,0.00169075,0.00005133,0.00080502,-0.00056877,-0.00001474,0.00045329 ,0.00068418,-0.00076522,0.00010040,-0.00135777,0.00225273,-0.00903584, -0.04363874,-0.01811848,-0.32855416,-0.00124656,-0.00169212,0.00107094 ,-0.00101645,-0.00179794,-0.00988502,0.04261514,0.01978551,0.34667803| |-0.00001004,0.00006563,-0.00001902,0.00000374,0.00000877,0.00000330,0 .00000467,0.00000910,-0.00001234,0.00004372,0.00000058,0.00005252,-0.0 0001289,-0.00006724,-0.00001859,-0.00000031,0.00000029,0.00000928,0.00 000446,-0.00000857,0.00000292,0.00000501,-0.00000874,-0.00001263,0.000 01010,-0.00006594,0.00001910,-0.00000385,-0.00000881,-0.00000321,-0.00 000440,-0.00000898,0.00001224,-0.00004369,-0.00000068,-0.00005251,0.00 001275,0.00006728,0.00001853,0.00000025,-0.00000018,-0.00000927,-0.000 00423,0.00000858,-0.00000309,-0.00000530,0.00000892,0.00001277|||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 4 minutes 34.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 16:08:41 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_631gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9542992046,-1.2169477493,0.2467469517 H,0,-1.3135911938,-2.1429953984,-0.2017398341 H,0,-0.8266494942,-1.2983291496,1.3247312136 C,0,-1.4293113333,0.0024003879,-0.2713277358 C,0,-0.9502662538,1.2201140399,0.2468737345 H,0,-1.8132156365,0.0030913553,-1.2920308147 H,0,-1.3064723216,2.1473937347,-0.2015291163 H,0,-0.8223515815,1.300969918,1.3248657512 C,0,0.954265856,1.2169822216,-0.246758755 H,0,1.3135538617,2.1430248848,0.2017414319 H,0,0.8266283695,1.2983757186,-1.3247437043 C,0,1.4292750891,-0.0023706385,0.2713071812 C,0,0.9502274455,-1.2200782788,-0.2469052201 H,0,1.8131779174,-0.003070527,1.2920107736 H,0,1.3064387675,-2.1473640208,0.2014809139 H,0,0.8223007127,-1.3009184984,-1.3248967712 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4074 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4074 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4074 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.4074 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4976 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2556 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 102.3873 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.961 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 97.7492 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 103.6345 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.9457 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 117.6391 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.6389 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 118.2558 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 117.9615 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 103.6345 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 112.4976 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 102.3867 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 97.7488 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 102.3872 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 97.7492 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 103.6347 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4975 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.2556 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 117.961 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 119.9457 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 117.6391 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.6389 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 103.6342 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 102.3869 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 97.7488 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 118.2559 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 117.9614 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 112.4977 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.5799 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -22.621 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 41.4229 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -163.6182 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -65.1865 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 89.7724 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 177.5346 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -58.9598 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 56.2074 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -67.2981 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 56.2076 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 171.3747 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) 54.0289 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 177.5346 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -67.2983 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 177.5786 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -41.4233 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) 65.1858 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) 22.6196 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) 163.6178 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) -89.7731 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) -177.5333 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) 67.2994 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) -54.0277 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) 58.9611 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) -56.2062 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) -177.5333 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) -56.206 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) -171.3732 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) 67.2997 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) 65.186 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) -89.7728 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 177.5794 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 22.6206 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -41.4236 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 163.6176 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) -65.1864 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) -177.5793 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) 41.4224 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) 89.7725 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -22.6204 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -163.6187 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954299 -1.216948 0.246747 2 1 0 -1.313591 -2.142995 -0.201740 3 1 0 -0.826649 -1.298329 1.324731 4 6 0 -1.429311 0.002400 -0.271328 5 6 0 -0.950266 1.220114 0.246874 6 1 0 -1.813216 0.003091 -1.292031 7 1 0 -1.306472 2.147394 -0.201529 8 1 0 -0.822352 1.300970 1.324866 9 6 0 0.954266 1.216982 -0.246759 10 1 0 1.313554 2.143025 0.201741 11 1 0 0.826628 1.298376 -1.324744 12 6 0 1.429275 -0.002371 0.271307 13 6 0 0.950227 -1.220078 -0.246905 14 1 0 1.813178 -0.003071 1.292011 15 1 0 1.306439 -2.147364 0.201481 16 1 0 0.822301 -1.300918 -1.324897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089860 0.000000 3 H 1.088562 1.811267 0.000000 4 C 1.407426 2.149641 2.145344 0.000000 5 C 2.437065 3.412296 2.742191 1.407424 0.000000 6 H 2.143378 2.458464 3.084550 1.090513 2.143374 7 H 3.412297 4.290395 3.799040 2.149641 1.089860 8 H 2.742200 3.799044 2.599303 2.145348 1.088562 9 C 3.132121 4.053967 3.459484 2.675304 1.967467 10 H 4.053961 5.043279 4.205294 3.511321 2.445135 11 H 3.459500 4.205320 4.061517 2.806867 2.373491 12 C 2.675299 3.511319 2.806850 2.909638 2.675310 13 C 1.967466 2.445136 2.373490 2.675305 3.132129 14 H 3.197656 4.072745 2.940655 3.599694 3.197673 15 H 2.445130 2.650880 2.555898 3.511319 4.053972 16 H 2.373483 2.555897 3.120829 2.806850 3.459489 6 7 8 9 10 6 H 0.000000 7 H 2.458458 0.000000 8 H 3.084550 1.811267 0.000000 9 C 3.197668 2.445127 2.373484 0.000000 10 H 4.072758 2.650884 2.555887 1.089860 0.000000 11 H 2.940682 2.555888 3.120829 1.088562 1.811266 12 C 3.599695 3.511321 2.806867 1.407426 2.149640 13 C 3.197663 4.053964 3.459506 2.437064 3.412294 14 H 4.452869 4.072760 2.940683 2.143378 2.458462 15 H 4.072748 5.043279 4.205324 3.412297 4.290395 16 H 2.940658 4.205293 4.061520 2.742193 3.799039 11 12 13 14 15 11 H 0.000000 12 C 2.145344 0.000000 13 C 2.742193 1.407424 0.000000 14 H 3.084550 1.090513 2.143374 0.000000 15 H 3.799040 2.149642 1.089860 2.458462 0.000000 16 H 2.599298 2.145346 1.088562 3.084551 1.811267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950244 -1.218587 0.254220 2 1 0 -1.311421 -2.145275 -0.191421 3 1 0 -0.814079 -1.299688 1.331183 4 6 0 -1.431361 -0.000085 -0.260199 5 6 0 -0.950394 1.218478 0.254211 6 1 0 -1.823188 -0.000110 -1.277887 7 1 0 -1.311666 2.145120 -0.191449 8 1 0 -0.814243 1.299614 1.331173 9 6 0 0.950247 1.218588 -0.254210 10 1 0 1.311420 2.145271 0.191444 11 1 0 0.814094 1.299701 -1.331174 12 6 0 1.431361 0.000081 0.260200 13 6 0 0.950391 -1.218476 -0.254221 14 1 0 1.823186 0.000097 1.277889 15 1 0 1.311668 -2.145124 0.191423 16 1 0 0.814228 -1.299597 -1.331182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154014 4.0711526 2.4595343 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 230.6386889536 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: "H:\Y3C Physical\lkb_chair_ts_631gd.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) = -234.556982984 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -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 8.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.19D-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. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.99D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 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 -- -10.18654 -10.18654 -10.18653 -10.18652 -10.16935 Alpha occ. eigenvalues -- -10.16935 -0.80659 -0.74818 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54154 -0.46977 -0.44895 -0.43223 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36424 -0.35737 -0.34740 Alpha occ. eigenvalues -- -0.33448 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01121 0.06357 0.10946 0.11178 0.13037 Alpha virt. eigenvalues -- 0.14654 0.15199 0.15430 0.18921 0.19154 Alpha virt. eigenvalues -- 0.19792 0.19919 0.22334 0.30422 0.31677 Alpha virt. eigenvalues -- 0.35237 0.35282 0.50258 0.51130 0.51631 Alpha virt. eigenvalues -- 0.52411 0.57506 0.57626 0.60941 0.62536 Alpha virt. eigenvalues -- 0.63427 0.64909 0.66893 0.74337 0.74753 Alpha virt. eigenvalues -- 0.79554 0.80640 0.81028 0.83908 0.85957 Alpha virt. eigenvalues -- 0.86130 0.87829 0.90601 0.93799 0.94169 Alpha virt. eigenvalues -- 0.94243 0.96056 0.97658 1.04810 1.16475 Alpha virt. eigenvalues -- 1.17993 1.22319 1.24497 1.37534 1.39591 Alpha virt. eigenvalues -- 1.40550 1.52919 1.56371 1.58513 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74583 1.80038 1.80953 1.89201 Alpha virt. eigenvalues -- 1.95339 2.01559 2.04010 2.08515 2.08593 Alpha virt. eigenvalues -- 2.09174 2.24254 2.24537 2.26418 2.27475 Alpha virt. eigenvalues -- 2.28716 2.29595 2.31012 2.47299 2.51655 Alpha virt. eigenvalues -- 2.58650 2.59409 2.76206 2.79167 2.81329 Alpha virt. eigenvalues -- 2.84721 4.14472 4.25296 4.26659 4.42188 Alpha virt. eigenvalues -- 4.42278 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092116 0.359569 0.375402 0.552896 -0.047613 -0.053277 2 H 0.359569 0.577361 -0.041720 -0.028098 0.005480 -0.007270 3 H 0.375402 -0.041720 0.575628 -0.033093 -0.008058 0.005621 4 C 0.552896 -0.028098 -0.033093 4.831534 0.552896 0.377865 5 C -0.047613 0.005480 -0.008058 0.552896 5.092112 -0.053277 6 H -0.053277 -0.007270 0.005621 0.377865 -0.053277 0.616934 7 H 0.005480 -0.000204 -0.000122 -0.028098 0.359569 -0.007270 8 H -0.008058 -0.000122 0.004814 -0.033093 0.375402 0.005621 9 C -0.021670 0.000565 -0.000151 -0.040069 0.148791 -0.001123 10 H 0.000565 -0.000002 -0.000044 0.002173 -0.009396 -0.000048 11 H -0.000151 -0.000044 0.000066 -0.007666 -0.023423 0.001525 12 C -0.040069 0.002173 -0.007666 -0.055277 -0.040069 -0.000546 13 C 0.148790 -0.009396 -0.023423 -0.040069 -0.021670 -0.001123 14 H -0.001123 -0.000048 0.001525 -0.000546 -0.001123 0.000027 15 H -0.009396 -0.000789 -0.002091 0.002173 0.000565 -0.000048 16 H -0.023423 -0.002091 0.002413 -0.007666 -0.000151 0.001525 7 8 9 10 11 12 1 C 0.005480 -0.008058 -0.021670 0.000565 -0.000151 -0.040069 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002173 3 H -0.000122 0.004814 -0.000151 -0.000044 0.000066 -0.007666 4 C -0.028098 -0.033093 -0.040069 0.002173 -0.007666 -0.055277 5 C 0.359569 0.375402 0.148791 -0.009396 -0.023423 -0.040069 6 H -0.007270 0.005621 -0.001123 -0.000048 0.001525 -0.000546 7 H 0.577362 -0.041720 -0.009396 -0.000789 -0.002091 0.002173 8 H -0.041720 0.575627 -0.023423 -0.002091 0.002413 -0.007666 9 C -0.009396 -0.023423 5.092115 0.359569 0.375402 0.552896 10 H -0.000789 -0.002091 0.359569 0.577362 -0.041720 -0.028098 11 H -0.002091 0.002413 0.375402 -0.041720 0.575628 -0.033093 12 C 0.002173 -0.007666 0.552896 -0.028098 -0.033093 4.831534 13 C 0.000565 -0.000151 -0.047613 0.005480 -0.008058 0.552896 14 H -0.000048 0.001525 -0.053277 -0.007270 0.005621 0.377865 15 H -0.000002 -0.000044 0.005480 -0.000204 -0.000122 -0.028098 16 H -0.000044 0.000066 -0.008058 -0.000122 0.004814 -0.033093 13 14 15 16 1 C 0.148790 -0.001123 -0.009396 -0.023423 2 H -0.009396 -0.000048 -0.000789 -0.002091 3 H -0.023423 0.001525 -0.002091 0.002413 4 C -0.040069 -0.000546 0.002173 -0.007666 5 C -0.021670 -0.001123 0.000565 -0.000151 6 H -0.001123 0.000027 -0.000048 0.001525 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000151 0.001525 -0.000044 0.000066 9 C -0.047613 -0.053277 0.005480 -0.008058 10 H 0.005480 -0.007270 -0.000204 -0.000122 11 H -0.008058 0.005621 -0.000122 0.004814 12 C 0.552896 0.377865 -0.028098 -0.033093 13 C 5.092112 -0.053277 0.359569 0.375402 14 H -0.053277 0.616934 -0.007270 0.005621 15 H 0.359569 -0.007270 0.577361 -0.041720 16 H 0.375402 0.005621 -0.041720 0.575627 Mulliken charges: 1 1 C -0.330038 2 H 0.144636 3 H 0.150900 4 C -0.045862 5 C -0.330037 6 H 0.114865 7 H 0.144636 8 H 0.150900 9 C -0.330038 10 H 0.144636 11 H 0.150900 12 C -0.045862 13 C -0.330036 14 H 0.114865 15 H 0.144636 16 H 0.150900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034502 4 C 0.069003 5 C -0.034501 9 C -0.034503 12 C 0.069003 13 C -0.034500 APT charges: 1 1 C 0.126289 2 H -0.001750 3 H -0.029313 4 C -0.199712 5 C 0.126289 6 H 0.009260 7 H -0.001751 8 H -0.029312 9 C 0.126289 10 H -0.001751 11 H -0.029313 12 C -0.199713 13 C 0.126289 14 H 0.009261 15 H -0.001750 16 H -0.029312 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095225 4 C -0.190452 5 C 0.095226 9 C 0.095225 12 C -0.190452 13 C 0.095227 Electronic spatial extent (au): = 571.0110 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= -42.3970 YY= -35.5133 ZZ= -36.3845 XY= -0.0004 XZ= 1.6707 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2987 YY= 2.5849 ZZ= 1.7138 XY= -0.0004 XZ= 1.6707 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 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= -385.9821 YYYY= -319.7705 ZZZZ= -91.2951 XXXY= -0.0027 XXXZ= 10.2053 YYYX= -0.0006 YYYZ= 0.0006 ZZZX= 1.4153 ZZZY= 0.0001 XXYY= -111.3966 XXZZ= -73.1079 YYZZ= -70.6225 XXYZ= 0.0002 YYXZ= 3.3167 ZZXY= -0.0001 N-N= 2.306386889536D+02 E-N=-1.003413394194D+03 KE= 2.321968241129D+02 Exact polarizability: 72.857 0.000 75.890 6.017 0.000 53.228 Approx polarizability: 136.594 0.001 119.549 14.514 0.001 78.973 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 --- -565.5555 -0.0011 -0.0010 -0.0007 20.5578 26.7609 Low frequencies --- 39.2250 194.3208 268.0449 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5411949 1.9460642 0.4004641 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 -- -565.5555 194.3208 268.0121 Red. masses -- 10.4780 2.1446 7.9645 Frc consts -- 1.9746 0.0477 0.3371 IR Inten -- 0.0828 0.8670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 3 1 -0.11 -0.03 0.01 0.17 0.20 0.14 0.14 -0.04 -0.04 4 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 6 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 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 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 10 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 11 1 -0.11 -0.03 0.01 0.17 0.20 0.15 -0.14 0.04 0.04 12 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 14 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 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 -0.14 -0.14 -0.04 0.04 4 5 6 A A A Frequencies -- 375.5218 387.7292 439.3274 Red. masses -- 1.9545 4.2981 1.7815 Frc consts -- 0.1624 0.3807 0.2026 IR Inten -- 3.2975 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 2 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 3 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 5 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 6 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 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 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 10 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 11 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 13 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 14 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 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 -- 486.9228 518.3145 780.2610 Red. masses -- 1.5358 2.7516 1.3929 Frc consts -- 0.2145 0.4355 0.4996 IR Inten -- 1.2432 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 -0.03 -0.02 2 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.27 -0.01 0.16 3 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 5 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 0.03 -0.02 6 1 0.39 0.00 -0.08 0.58 0.00 -0.12 -0.46 0.00 0.17 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 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 0.03 0.02 10 1 0.00 0.03 -0.23 0.05 -0.01 0.04 0.27 0.01 -0.16 11 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 13 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 -0.03 0.02 14 1 0.39 0.00 -0.08 -0.58 0.00 0.12 0.46 0.00 -0.17 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 -- 791.4483 828.4723 882.6558 Red. masses -- 1.7479 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5143 IR Inten -- 168.4179 0.0000 30.2562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 2 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 3 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 4 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 5 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 6 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 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 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 10 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 11 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 12 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 13 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 14 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 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 -- 940.5443 988.8156 989.9617 Red. masses -- 1.2567 1.6852 1.1776 Frc consts -- 0.6550 0.9708 0.6799 IR Inten -- 1.1130 0.0000 18.8847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 2 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 3 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 5 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 6 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 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 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 10 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 11 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 13 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 14 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 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 -- 1002.1077 1036.8077 1053.4091 Red. masses -- 1.0373 1.6525 1.2826 Frc consts -- 0.6137 1.0466 0.8385 IR Inten -- 0.0000 0.2411 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 2 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 3 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 5 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 6 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 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 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 10 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 11 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 13 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 14 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 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 -- 1056.0415 1127.1232 1127.5374 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9205 0.9056 IR Inten -- 1.4564 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 2 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 3 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 5 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 6 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 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 0.01 0.01 -0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 10 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 11 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 12 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 13 6 -0.01 0.01 0.02 0.06 0.02 -0.02 0.03 0.03 0.05 14 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 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 -- 1160.8167 1260.0736 1271.7384 Red. masses -- 1.3812 1.4092 1.8645 Frc consts -- 1.0966 1.3183 1.7767 IR Inten -- 0.5146 1.4918 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 2 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 3 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 6 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 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 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 10 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 11 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 14 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 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 -- 1297.1486 1301.7576 1439.5628 Red. masses -- 1.2884 2.0183 1.4085 Frc consts -- 1.2772 2.0151 1.7198 IR Inten -- 0.0000 1.7129 0.5821 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 2 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 3 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 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 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 10 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 11 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 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 -- 1472.5539 1549.5303 1550.5136 Red. masses -- 1.2270 1.2604 1.2373 Frc consts -- 1.5676 1.7830 1.7525 IR Inten -- 0.0000 7.3094 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 2 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 3 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 4 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 5 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 6 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 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 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 10 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 11 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 12 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 13 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04 14 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 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 -- 1556.1329 1609.7065 3128.0836 Red. masses -- 1.6169 2.9437 1.0584 Frc consts -- 2.3069 4.4941 6.1015 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 2 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 3 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 4 6 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 5 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 6 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 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 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 10 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 11 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 12 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 13 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 14 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 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 -- 3129.1202 3132.2886 3132.8255 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1067 6.1119 6.1306 IR Inten -- 25.2804 52.7854 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 2 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 3 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 0.05 -0.01 0.28 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 5 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 6 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 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 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 10 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 11 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 14 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 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 -- 3143.9142 3145.1918 3196.6329 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3392 6.3300 6.7121 IR Inten -- 21.8175 0.0000 11.1803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 3 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 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 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 11 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 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 -- 3199.9511 3200.7621 3202.9894 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7230 6.7239 6.7218 IR Inten -- 0.0000 0.0000 62.0401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 3 1 0.05 -0.03 0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.11 -0.30 0.14 -0.11 0.30 -0.14 -0.11 0.28 -0.13 8 1 0.05 0.03 0.34 -0.05 -0.03 -0.36 -0.05 -0.03 -0.35 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 11 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.11 0.30 -0.14 0.11 -0.30 0.14 -0.11 0.28 -0.13 16 1 -0.05 -0.03 -0.34 0.05 0.03 0.36 -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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 399.68566 443.29981 733.77356 X 0.99990 -0.00004 0.01409 Y 0.00004 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21670 0.19538 0.11804 Rotational constants (GHZ): 4.51540 4.07115 2.45953 1 imaginary frequencies ignored. Zero-point vibrational energy 372975.5 (Joules/Mol) 89.14328 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.58 385.61 540.29 557.86 632.09 (Kelvin) 700.57 745.74 1122.62 1138.72 1191.99 1269.94 1353.23 1422.68 1424.33 1441.81 1491.73 1515.62 1519.41 1621.68 1622.27 1670.15 1812.96 1829.75 1866.31 1872.94 2071.21 2118.67 2229.43 2230.84 2238.93 2316.01 4500.61 4502.10 4506.66 4507.43 4523.39 4525.22 4599.24 4604.01 4605.18 4608.38 Zero-point correction= 0.142059 (Hartree/Particle) Thermal correction to Energy= 0.147980 Thermal correction to Enthalpy= 0.148924 Thermal correction to Gibbs Free Energy= 0.113173 Sum of electronic and zero-point Energies= -234.414924 Sum of electronic and thermal Energies= -234.409003 Sum of electronic and thermal Enthalpies= -234.408059 Sum of electronic and thermal Free Energies= -234.443810 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.859 23.280 75.244 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.081 17.318 9.748 Vibration 1 0.635 1.848 2.186 Vibration 2 0.673 1.732 1.609 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 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.879016D-52 -52.056003 -119.863377 Total V=0 0.193372D+14 13.286393 30.593051 Vib (Bot) 0.233004D-64 -64.632636 -148.822144 Vib (Bot) 1 0.102831D+01 0.012125 0.027920 Vib (Bot) 2 0.721821D+00 -0.141570 -0.325978 Vib (Bot) 3 0.482980D+00 -0.316071 -0.727779 Vib (Bot) 4 0.463783D+00 -0.333685 -0.768338 Vib (Bot) 5 0.393701D+00 -0.404833 -0.932163 Vib (Bot) 6 0.341431D+00 -0.466697 -1.074609 Vib (Bot) 7 0.311902D+00 -0.505982 -1.165067 Vib (V=0) 0.512579D+01 0.709761 1.634284 Vib (V=0) 1 0.164343D+01 0.215751 0.496784 Vib (V=0) 2 0.137808D+01 0.139275 0.320692 Vib (V=0) 3 0.119518D+01 0.077432 0.178294 Vib (V=0) 4 0.118198D+01 0.072610 0.167190 Vib (V=0) 5 0.113640D+01 0.055530 0.127862 Vib (V=0) 6 0.110545D+01 0.043541 0.100257 Vib (V=0) 7 0.108931D+01 0.037150 0.085542 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129073D+06 5.110836 11.768134 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010027 -0.000065611 0.000019016 2 1 -0.000003731 -0.000008752 -0.000003292 3 1 -0.000004674 -0.000009094 0.000012336 4 6 -0.000043709 -0.000000633 -0.000052516 5 6 0.000012873 0.000067229 0.000018579 6 1 0.000000312 -0.000000281 -0.000009275 7 1 -0.000004461 0.000008585 -0.000002927 8 1 -0.000005009 0.000008747 0.000012642 9 6 -0.000010112 0.000065955 -0.000019100 10 1 0.000003858 0.000008825 0.000003214 11 1 0.000004402 0.000008984 -0.000012251 12 6 0.000043708 0.000000630 0.000052510 13 6 -0.000012765 -0.000067282 -0.000018534 14 1 -0.000000250 0.000000185 0.000009275 15 1 0.000004227 -0.000008572 0.000003088 16 1 0.000005305 -0.000008914 -0.000012766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067282 RMS 0.000025250 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091536 RMS 0.000020171 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 --- -0.03984 0.00455 0.00760 0.00945 0.01135 Eigenvalues --- 0.01542 0.02427 0.02543 0.03864 0.04037 Eigenvalues --- 0.04296 0.04570 0.05225 0.05363 0.05466 Eigenvalues --- 0.05731 0.05793 0.05831 0.06042 0.07182 Eigenvalues --- 0.07381 0.07581 0.08840 0.10564 0.11485 Eigenvalues --- 0.13866 0.15144 0.15277 0.34255 0.34813 Eigenvalues --- 0.34959 0.35061 0.35143 0.35236 0.35280 Eigenvalues --- 0.35534 0.35588 0.35690 0.35888 0.41756 Eigenvalues --- 0.45090 0.47096 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R12 R5 1 -0.56418 0.56418 0.11336 -0.11336 -0.11336 R13 D38 D16 D1 D33 1 0.11336 -0.10874 -0.10874 -0.10874 -0.10874 Angle between quadratic step and forces= 61.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014174 RMS(Int)= 0.00000001 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 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R2 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R3 2.65965 0.00009 0.00000 0.00018 0.00018 2.65982 R4 3.71797 0.00002 0.00000 0.00027 0.00027 3.71824 R5 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 R6 2.06077 0.00001 0.00000 0.00001 0.00001 2.06078 R7 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R8 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R9 3.71797 0.00002 0.00000 0.00027 0.00027 3.71824 R10 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R11 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R12 2.65965 0.00009 0.00000 0.00018 0.00018 2.65982 R13 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 R14 2.06077 0.00001 0.00000 0.00001 0.00001 2.06078 R15 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R16 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 A1 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A2 2.06395 0.00000 0.00000 -0.00004 -0.00004 2.06391 A3 1.78700 0.00000 0.00000 0.00003 0.00003 1.78702 A4 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A5 1.70605 0.00000 0.00000 0.00001 0.00001 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.09345 0.00001 0.00000 0.00011 0.00011 2.09356 A8 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A9 2.05319 0.00000 0.00000 -0.00004 -0.00004 2.05314 A10 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A11 2.05882 0.00000 0.00000 0.00006 0.00006 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A14 1.78699 0.00000 0.00000 0.00004 0.00004 1.78702 A15 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A16 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A17 1.70605 0.00000 0.00000 0.00001 0.00001 1.70606 A18 1.80877 0.00000 0.00000 -0.00003 -0.00003 1.80874 A19 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A20 2.06395 0.00000 0.00000 -0.00004 -0.00004 2.06391 A21 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A22 2.09345 0.00001 0.00000 0.00011 0.00011 2.09356 A23 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A24 2.05319 0.00000 0.00000 -0.00004 -0.00004 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A27 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A28 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A29 2.05882 0.00000 0.00000 0.00006 0.00006 2.05888 A30 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 D1 -3.09935 0.00000 0.00000 0.00002 0.00002 -3.09933 D2 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D3 0.72297 0.00000 0.00000 0.00004 0.00004 0.72301 D4 -2.85568 0.00000 0.00000 0.00008 0.00008 -2.85559 D5 -1.13772 0.00000 0.00000 0.00002 0.00002 -1.13770 D6 1.56682 0.00000 0.00000 0.00005 0.00005 1.56688 D7 3.09856 0.00000 0.00000 -0.00016 -0.00016 3.09840 D8 -1.02904 0.00000 0.00000 -0.00021 -0.00021 -1.02925 D9 0.98100 0.00000 0.00000 -0.00023 -0.00023 0.98077 D10 -1.17457 -0.00001 0.00000 -0.00019 -0.00019 -1.17476 D11 0.98101 0.00000 0.00000 -0.00023 -0.00023 0.98077 D12 2.99105 0.00000 0.00000 -0.00025 -0.00025 2.99080 D13 0.94298 -0.00001 0.00000 -0.00012 -0.00012 0.94287 D14 3.09856 0.00000 0.00000 -0.00016 -0.00016 3.09840 D15 -1.17458 -0.00001 0.00000 -0.00018 -0.00018 -1.17476 D16 3.09933 0.00000 0.00000 0.00000 0.00000 3.09933 D17 -0.72297 0.00000 0.00000 -0.00004 -0.00004 -0.72301 D18 1.13771 0.00000 0.00000 -0.00001 -0.00001 1.13770 D19 0.39479 0.00000 0.00000 -0.00003 -0.00003 0.39475 D20 2.85567 0.00000 0.00000 -0.00007 -0.00007 2.85559 D21 -1.56684 0.00000 0.00000 -0.00004 -0.00004 -1.56688 D22 -3.09854 0.00000 0.00000 0.00014 0.00014 -3.09840 D23 1.17460 0.00001 0.00000 0.00016 0.00016 1.17476 D24 -0.94296 0.00001 0.00000 0.00010 0.00010 -0.94287 D25 1.02907 0.00000 0.00000 0.00019 0.00019 1.02925 D26 -0.98098 0.00000 0.00000 0.00021 0.00021 -0.98077 D27 -3.09854 0.00000 0.00000 0.00014 0.00014 -3.09840 D28 -0.98098 0.00000 0.00000 0.00021 0.00021 -0.98077 D29 -2.99103 0.00000 0.00000 0.00023 0.00023 -2.99080 D30 1.17460 0.00001 0.00000 0.00016 0.00016 1.17476 D31 1.13771 0.00000 0.00000 -0.00001 -0.00001 1.13770 D32 -1.56683 0.00000 0.00000 -0.00005 -0.00005 -1.56688 D33 3.09935 0.00000 0.00000 -0.00001 -0.00001 3.09933 D34 0.39480 0.00000 0.00000 -0.00005 -0.00005 0.39475 D35 -0.72298 0.00000 0.00000 -0.00003 -0.00003 -0.72301 D36 2.85567 0.00000 0.00000 -0.00007 -0.00007 2.85559 D37 -1.13772 0.00000 0.00000 0.00002 0.00002 -1.13770 D38 -3.09934 0.00000 0.00000 0.00001 0.00001 -3.09933 D39 0.72296 0.00000 0.00000 0.00005 0.00005 0.72301 D40 1.56683 0.00000 0.00000 0.00005 0.00005 1.56688 D41 -0.39480 0.00000 0.00000 0.00005 0.00005 -0.39475 D42 -2.85568 0.00000 0.00000 0.00009 0.00009 -2.85559 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-4.554320D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4074 -DE/DX = 0.0001 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4074 -DE/DX = 0.0001 ! ! R6 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4074 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.4074 -DE/DX = 0.0001 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4976 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2556 -DE/DX = 0.0 ! ! A3 A(2,1,13) 102.3873 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.961 -DE/DX = 0.0 ! ! A5 A(3,1,13) 97.7492 -DE/DX = 0.0 ! ! A6 A(4,1,13) 103.6345 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9457 -DE/DX = 0.0 ! ! A8 A(1,4,6) 117.6391 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6389 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.2558 -DE/DX = 0.0 ! ! A11 A(4,5,8) 117.9615 -DE/DX = 0.0 ! ! A12 A(4,5,9) 103.6345 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4976 -DE/DX = 0.0 ! ! A14 A(7,5,9) 102.3867 -DE/DX = 0.0 ! ! A15 A(8,5,9) 97.7488 -DE/DX = 0.0 ! ! A16 A(5,9,10) 102.3872 -DE/DX = 0.0 ! ! A17 A(5,9,11) 97.7492 -DE/DX = 0.0 ! ! A18 A(5,9,12) 103.6347 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4975 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2556 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.961 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.9457 -DE/DX = 0.0 ! ! A23 A(9,12,14) 117.6391 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6389 -DE/DX = 0.0 ! ! A25 A(1,13,12) 103.6342 -DE/DX = 0.0 ! ! A26 A(1,13,15) 102.3869 -DE/DX = 0.0 ! ! A27 A(1,13,16) 97.7488 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.2559 -DE/DX = 0.0 ! ! A29 A(12,13,16) 117.9614 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4977 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.5799 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -22.621 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 41.4229 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -163.6182 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -65.1865 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 89.7724 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.5346 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -58.9598 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.2074 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -67.2981 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.2076 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 171.3747 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.0289 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.5346 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -67.2983 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.5786 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -41.4233 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 65.1858 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 22.6196 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 163.6178 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -89.7731 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -177.5333 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 67.2994 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) -54.0277 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 58.9611 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -56.2062 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -177.5333 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -56.206 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -171.3732 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 67.2997 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) 65.186 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) -89.7728 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.5794 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 22.6206 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -41.4236 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 163.6176 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) -65.1864 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -177.5793 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 41.4224 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) 89.7725 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -22.6204 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 16:10:04 2013.