Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2884. 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 16-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\COPE REARRANGEMENT\CH AIR TS\CHAIR TRANSITION STATE OPT3 freqanalysis.chk Default route: MaxDisk=10GB ---------------------------------------------- # freq=modredundant hf/3-21g geom=connectivity ---------------------------------------------- 1/10=4,18=120,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41241 0.00003 -0.27758 H -1.80413 0.0001 -1.27959 C -0.97722 -1.20637 0.25663 H -1.30072 -2.12579 -0.19923 H -0.82321 -1.27883 1.31731 C -0.97721 1.20635 0.25675 H -0.82305 1.27863 1.31742 H -1.30068 2.12584 -0.19896 C 1.41241 0.00003 0.27758 H 1.80414 0.00011 1.27959 C 0.9772 1.20635 -0.25675 H 1.30067 2.12585 0.19896 H 0.82304 1.27864 -1.31742 C 0.97722 -1.20637 -0.25663 H 0.82321 -1.27883 -1.31731 H 1.30074 -2.12578 0.19923 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. The following ModRedundant input section has been read: B 3 14 D B 6 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1792 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1776 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5289 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.006 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8903 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8475 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8143 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5554 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4378 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8898 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0087 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8437 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8162 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4372 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5523 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1775 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1793 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.529 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8438 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5523 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4371 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0086 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.89 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8162 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8475 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4375 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5558 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8903 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0059 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8143 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0504 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.485 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2383 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7434 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.822 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4547 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.4941 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.0512 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2324 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.8126 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7445 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.461 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.9409 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -66.4217 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.834 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.834 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.4715 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -59.2728 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.4217 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 172.2157 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.4714 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9562 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.8496 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.405 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 66.4049 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.4886 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -172.234 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.8497 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 59.2569 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.4885 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.2328 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0507 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4937 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4607 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7442 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8128 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2387 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.4849 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0504 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.4545 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.822 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7435 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412413 0.000025 -0.277578 2 1 0 -1.804132 0.000098 -1.279593 3 6 0 -0.977219 -1.206373 0.256627 4 1 0 -1.300720 -2.125788 -0.199226 5 1 0 -0.823209 -1.278830 1.317309 6 6 0 -0.977206 1.206345 0.256752 7 1 0 -0.823051 1.278632 1.317419 8 1 0 -1.300682 2.125840 -0.198956 9 6 0 1.412414 0.000032 0.277576 10 1 0 1.804140 0.000108 1.279588 11 6 0 0.977199 1.206350 -0.256752 12 1 0 1.300670 2.125846 0.198959 13 1 0 0.823042 1.278640 -1.317418 14 6 0 0.977224 -1.206369 -0.256626 15 1 0 0.823208 -1.278829 -1.317307 16 1 0 1.300736 -2.125781 0.199227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389304 2.121162 0.000000 4 H 2.130187 2.437213 1.076001 0.000000 5 H 2.127509 3.056430 1.074251 1.801453 0.000000 6 C 1.389288 2.121130 2.412718 3.378711 2.706398 7 H 2.127487 3.056410 2.706344 3.757453 2.557462 8 H 2.130201 2.437215 3.378732 4.251628 3.757502 9 C 2.878862 3.573646 2.676975 3.479590 2.777507 10 H 3.573651 4.423690 3.199688 4.043078 2.922339 11 C 2.676920 3.199539 3.147148 4.036752 3.448950 12 H 3.479515 4.042860 4.036804 5.000217 4.165740 13 H 2.777298 2.922010 3.448746 4.165435 4.024001 14 C 2.676974 3.199682 2.020712 2.457164 2.392505 15 H 2.777500 2.922326 2.392500 2.545293 3.106749 16 H 3.479594 4.043077 2.457170 2.631794 2.545305 6 7 8 9 10 6 C 0.000000 7 H 1.074246 0.000000 8 H 1.076001 1.801468 0.000000 9 C 2.676921 2.777300 3.479516 0.000000 10 H 3.199545 2.922018 4.042864 1.075861 0.000000 11 C 2.020739 2.392517 2.457141 1.389288 2.121130 12 H 2.457141 2.545371 2.631610 2.130200 2.437212 13 H 2.392516 3.106765 2.545370 2.127488 3.056409 14 C 3.147148 3.448744 4.036805 1.389304 2.121162 15 H 3.448948 4.023998 4.165740 2.127511 3.056431 16 H 4.036755 4.165435 5.000221 2.130186 2.437211 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412719 3.378732 2.706348 0.000000 15 H 2.706401 3.757505 2.557469 1.074251 0.000000 16 H 3.378711 4.251627 3.757457 1.076002 1.801454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412413 -0.000024 0.277578 2 1 0 -1.804132 -0.000097 1.279593 3 6 0 -0.977218 1.206374 -0.256627 4 1 0 -1.300719 2.125789 0.199226 5 1 0 -0.823208 1.278830 -1.317309 6 6 0 -0.977207 -1.206344 -0.256752 7 1 0 -0.823052 -1.278632 -1.317419 8 1 0 -1.300683 -2.125839 0.198956 9 6 0 1.412414 -0.000033 -0.277576 10 1 0 1.804140 -0.000109 -1.279588 11 6 0 0.977198 -1.206351 0.256752 12 1 0 1.300669 -2.125847 -0.198959 13 1 0 0.823041 -1.278641 1.317418 14 6 0 0.977225 1.206368 0.256626 15 1 0 0.823209 1.278828 1.317307 16 1 0 1.300737 2.125780 -0.199227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895914 4.0334928 2.4711737 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7453386389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322326 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.27D-12 7.46D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.19D-12 3.16D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.76D-14 7.85D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303585 0.407693 0.438472 -0.044487 -0.049697 0.438493 2 H 0.407693 0.468774 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438472 -0.042395 5.372919 0.387630 0.397061 -0.112722 4 H -0.044487 -0.002380 0.387630 0.471790 -0.024087 0.003382 5 H -0.049697 0.002274 0.397061 -0.024087 0.474376 0.000558 6 C 0.438493 -0.042400 -0.112722 0.003382 0.000558 5.372950 7 H -0.049700 0.002274 0.000558 -0.000042 0.001850 0.397063 8 H -0.044484 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052703 0.000010 -0.055771 0.001084 -0.006375 -0.055777 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055777 0.000218 -0.018448 0.000187 0.000460 0.093317 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 13 H -0.006378 0.000397 0.000460 -0.000011 -0.000005 -0.020978 14 C -0.055772 0.000219 0.093360 -0.010549 -0.020979 -0.018448 15 H -0.006375 0.000397 -0.020980 -0.000563 0.000957 0.000460 16 H 0.001084 -0.000016 -0.010548 -0.000291 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049700 -0.044484 -0.052703 0.000010 -0.055777 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000218 -0.000016 3 C 0.000558 0.003382 -0.055771 0.000219 -0.018448 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001850 -0.000042 -0.006375 0.000397 0.000460 -0.000011 6 C 0.397063 0.387631 -0.055777 0.000218 0.093317 -0.010548 7 H 0.474371 -0.024084 -0.006377 0.000397 -0.020978 -0.000563 8 H -0.024084 0.471775 0.001084 -0.000016 -0.010548 -0.000291 9 C -0.006377 0.001084 5.303584 0.407693 0.438493 -0.044484 10 H 0.000397 -0.000016 0.407693 0.468773 -0.042400 -0.002379 11 C -0.020978 -0.010548 0.438493 -0.042400 5.372950 0.387631 12 H -0.000563 -0.000291 -0.044484 -0.002379 0.387631 0.471776 13 H 0.000957 -0.000563 -0.049700 0.002274 0.397064 -0.024084 14 C 0.000460 0.000187 0.438472 -0.042395 -0.112722 0.003382 15 H -0.000005 -0.000011 -0.049697 0.002274 0.000558 -0.000042 16 H -0.000011 0.000000 -0.044487 -0.002380 0.003382 -0.000062 13 14 15 16 1 C -0.006378 -0.055772 -0.006375 0.001084 2 H 0.000397 0.000219 0.000397 -0.000016 3 C 0.000460 0.093360 -0.020980 -0.010548 4 H -0.000011 -0.010549 -0.000563 -0.000291 5 H -0.000005 -0.020979 0.000957 -0.000563 6 C -0.020978 -0.018448 0.000460 0.000187 7 H 0.000957 0.000460 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049700 0.438472 -0.049697 -0.044487 10 H 0.002274 -0.042395 0.002274 -0.002380 11 C 0.397064 -0.112722 0.000558 0.003382 12 H -0.024084 0.003382 -0.000042 -0.000062 13 H 0.474370 0.000558 0.001850 -0.000042 14 C 0.000558 5.372919 0.397061 0.387630 15 H 0.001850 0.397061 0.474376 -0.024087 16 H -0.000042 0.387630 -0.024087 0.471790 Mulliken charges: 1 1 C -0.225048 2 H 0.207327 3 C -0.433384 4 H 0.218414 5 H 0.223825 6 C -0.433385 7 H 0.223828 8 H 0.218422 9 C -0.225048 10 H 0.207327 11 C -0.433385 12 H 0.218422 13 H 0.223828 14 C -0.433384 15 H 0.223825 16 H 0.218414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017721 3 C 0.008856 6 C 0.008865 9 C -0.017721 11 C 0.008865 14 C 0.008855 APT charges: 1 1 C -0.212418 2 H 0.027392 3 C 0.084237 4 H 0.017985 5 H -0.009715 6 C 0.084226 7 H -0.009710 8 H 0.018004 9 C -0.212418 10 H 0.027392 11 C 0.084224 12 H 0.018004 13 H -0.009710 14 C 0.084238 15 H -0.009715 16 H 0.017984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185026 3 C 0.092507 6 C 0.092520 9 C -0.185025 11 C 0.092518 14 C 0.092507 Electronic spatial extent (au): = 569.9647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0016 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6956 YYYY= -308.3050 ZZZZ= -86.4891 XXXY= 0.0003 XXXZ= -13.2317 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5102 XXZZ= -73.4664 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317453386389D+02 E-N=-1.001830672284D+03 KE= 2.312257297227D+02 Exact polarizability: 64.156 0.000 70.958 -5.794 0.000 49.769 Approx polarizability: 63.856 0.000 69.211 -7.389 0.000 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8858 0.0002 0.0005 0.0005 2.1978 5.7093 Low frequencies --- 8.2860 209.6332 395.8890 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0398590 2.5534069 0.4529754 Diagonal vibrational hyperpolarizability: 0.0001783 0.0078424 -0.0000540 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8858 209.6332 395.8890 Red. masses -- 9.8847 2.2192 6.7692 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8315 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9661 Depolar (P) -- 0.2567 0.2810 0.3829 Depolar (U) -- 0.4085 0.4387 0.5538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 13 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 14 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 15 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 16 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.1653 421.9368 496.9459 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3641 0.0000 Raman Activ -- 17.2347 0.0000 3.8874 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 5 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 527.9400 574.7055 876.1766 Red. masses -- 1.5776 2.6357 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5355 Raman Activ -- 0.0000 36.1811 0.0000 Depolar (P) -- 0.7490 0.7495 0.7232 Depolar (U) -- 0.8565 0.8568 0.8394 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 10 11 12 A A A Frequencies -- 876.6055 905.2725 909.6217 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0002 30.1267 0.0000 Raman Activ -- 9.7567 0.0000 0.7362 Depolar (P) -- 0.7227 0.4834 0.7500 Depolar (U) -- 0.8390 0.6518 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 4 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 8 1 0.31 0.02 0.16 0.42 -0.02 0.17 0.21 0.11 0.25 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 12 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.25 13 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 14 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 15 1 0.14 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 16 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.25 13 14 15 A A A Frequencies -- 1019.0846 1087.1297 1097.1573 Red. masses -- 1.2972 1.9481 1.2743 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5092 0.0000 38.4053 Raman Activ -- 0.0000 36.3234 0.0000 Depolar (P) -- 0.2595 0.1277 0.7460 Depolar (U) -- 0.4121 0.2265 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 4 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 5 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 6 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 7 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 8 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3641 1135.2410 1137.1412 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3479 2.7744 Raman Activ -- 3.5511 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1701 Depolar (U) -- 0.8571 0.8571 0.2908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 1 0.26 0.16 -0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 5 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 6 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 7 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 8 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 16 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.8658 1221.8342 1247.2812 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9706 12.5492 7.7200 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 5 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 7 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 13 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 15 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.0307 1367.9128 1391.3976 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1351 IR Inten -- 6.2124 2.9453 0.0000 Raman Activ -- 0.0000 0.0000 23.8413 Depolar (P) -- 0.7500 0.5412 0.2107 Depolar (U) -- 0.8571 0.7023 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 16 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9848 1414.2519 1575.2765 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3116 2.0476 IR Inten -- 0.0000 1.1724 4.9034 Raman Activ -- 26.1233 0.0006 0.0000 Depolar (P) -- 0.7500 0.7500 0.2928 Depolar (U) -- 0.8571 0.8571 0.4530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9836 1677.7034 1679.4362 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4856 Raman Activ -- 18.3049 0.0000 0.0000 Depolar (P) -- 0.7500 0.2618 0.7487 Depolar (U) -- 0.8571 0.4150 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 5 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 7 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 8 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 16 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7079 1731.9547 3299.1164 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0279 4.4459 6.8005 IR Inten -- 0.0000 0.0000 18.9806 Raman Activ -- 18.7659 3.3482 0.0223 Depolar (P) -- 0.7471 0.7500 0.7494 Depolar (U) -- 0.8552 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 3 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 4 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.11 0.33 0.17 5 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.05 0.01 -0.26 6 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 0.03 0.01 7 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.25 8 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.11 -0.31 0.16 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.31 0.16 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.04 0.01 -0.25 14 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 15 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.05 -0.01 -0.26 16 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.11 -0.33 0.17 34 35 36 A A A Frequencies -- 3299.6195 3303.9072 3305.9884 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0085 0.0009 42.1595 Raman Activ -- 48.6288 148.5758 0.0028 Depolar (P) -- 0.7500 0.2704 0.4290 Depolar (U) -- 0.8571 0.4257 0.6005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.01 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 -0.11 0.31 0.16 0.10 -0.30 -0.15 0.11 -0.31 -0.16 5 1 0.05 0.01 -0.32 -0.04 -0.01 0.23 -0.05 -0.02 0.33 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.05 0.01 0.33 -0.04 0.01 0.23 0.06 -0.02 -0.33 8 1 0.11 0.33 -0.17 0.10 0.29 -0.15 -0.11 -0.31 0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 0.11 -0.33 -0.17 -0.10 0.29 0.15 0.11 -0.31 -0.16 13 1 -0.05 -0.01 0.33 0.04 0.01 -0.23 -0.06 -0.02 0.33 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.05 -0.01 -0.32 0.04 -0.01 -0.23 0.05 -0.02 -0.33 16 1 -0.11 -0.31 0.16 -0.10 -0.29 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.7662 3319.3606 3372.4029 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6170 0.0000 6.2187 Raman Activ -- 0.0001 320.6283 0.0020 Depolar (P) -- 0.2750 0.1409 0.5910 Depolar (U) -- 0.4314 0.2470 0.7429 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 5 1 0.04 0.01 -0.21 0.04 0.02 -0.26 0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.36 8 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 13 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.36 16 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.0234 3378.4035 3382.9168 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0009 43.3163 Raman Activ -- 124.7334 93.3501 0.0017 Depolar (P) -- 0.6440 0.7500 0.7493 Depolar (U) -- 0.7834 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 4 1 0.09 -0.28 -0.14 -0.10 0.28 0.13 -0.09 0.27 0.13 5 1 0.06 0.03 -0.35 -0.06 -0.03 0.38 -0.06 -0.03 0.36 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 0.06 -0.03 -0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 8 1 0.10 0.29 -0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.09 0.28 0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 13 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.06 0.03 0.35 -0.06 0.03 0.37 -0.06 0.03 0.36 16 1 -0.09 -0.28 0.14 -0.09 -0.28 0.13 -0.09 -0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22481 447.43880 730.31743 X 0.99990 0.00000 -0.01383 Y 0.00000 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19358 0.11860 Rotational constants (GHZ): 4.58959 4.03349 2.47117 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.0 (Joules/Mol) 95.76864 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.62 569.60 603.08 607.07 714.99 (Kelvin) 759.59 826.87 1260.62 1261.24 1302.48 1308.74 1466.23 1564.14 1578.56 1593.25 1633.36 1636.09 1675.98 1757.94 1794.56 1822.97 1968.12 2001.91 2031.53 2034.79 2266.47 2310.65 2413.84 2416.33 2418.16 2491.89 4746.69 4747.41 4753.58 4756.57 4772.08 4775.81 4852.13 4860.22 4860.76 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818679D-57 -57.086886 -131.447413 Total V=0 0.129398D+14 13.111928 30.191331 Vib (Bot) 0.218287D-69 -69.660973 -160.400318 Vib (Bot) 1 0.947586D+00 -0.023381 -0.053838 Vib (Bot) 2 0.451569D+00 -0.345276 -0.795028 Vib (Bot) 3 0.419170D+00 -0.377610 -0.869480 Vib (Bot) 4 0.415534D+00 -0.381393 -0.878190 Vib (Bot) 5 0.331622D+00 -0.479357 -1.103760 Vib (Bot) 6 0.303511D+00 -0.517825 -1.192337 Vib (Bot) 7 0.266553D+00 -0.574217 -1.322183 Vib (V=0) 0.345018D+01 0.537841 1.238426 Vib (V=0) 1 0.157141D+01 0.196289 0.451973 Vib (V=0) 2 0.117373D+01 0.069569 0.160188 Vib (V=0) 3 0.115246D+01 0.061626 0.141898 Vib (V=0) 4 0.115013D+01 0.060747 0.139875 Vib (V=0) 5 0.109998D+01 0.041384 0.095290 Vib (V=0) 6 0.108491D+01 0.035393 0.081496 Vib (V=0) 7 0.106661D+01 0.028007 0.064488 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128319D+06 5.108290 11.762271 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022502 0.000004053 -0.000017288 2 1 0.000004647 -0.000002282 -0.000000406 3 6 0.000038773 0.000047637 -0.000008828 4 1 -0.000018019 0.000014083 0.000004255 5 1 0.000007429 0.000026601 -0.000007430 6 6 0.000028727 -0.000052179 -0.000011066 7 1 0.000006394 -0.000022414 -0.000004617 8 1 -0.000020261 -0.000015712 0.000004515 9 6 0.000022347 0.000004110 0.000016946 10 1 -0.000004752 -0.000002392 0.000000609 11 6 -0.000028666 -0.000051503 0.000011752 12 1 0.000020282 -0.000016036 -0.000004837 13 1 -0.000006407 -0.000022546 0.000004287 14 6 -0.000038375 0.000047548 0.000009118 15 1 -0.000007084 0.000026663 0.000007483 16 1 0.000017468 0.000014370 -0.000004492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052179 RMS 0.000021331 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072427 RMS 0.000020548 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18075 0.36647 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47152 Eigenvalues --- 0.51464 0.54386 Eigenvalue 1 is -7.45D-02 should be greater than 0.000000 Eigenvector: R6 R9 R2 R12 R11 1 0.55169 -0.55169 -0.14749 -0.14749 0.14748 R3 D11 D35 D4 D42 1 0.14748 0.11264 0.11264 0.11263 0.11262 Angle between quadratic step and forces= 65.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037924 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62540 -0.00007 0.00000 -0.00004 -0.00004 2.62537 R3 2.62537 -0.00007 0.00000 -0.00007 -0.00007 2.62531 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81859 -0.00002 0.00000 -0.00064 -0.00064 3.81796 R7 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 3.81864 -0.00001 0.00000 -0.00047 -0.00047 3.81817 R10 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62537 -0.00007 0.00000 -0.00007 -0.00007 2.62531 R12 2.62540 -0.00007 0.00000 -0.00004 -0.00004 2.62537 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 2.06262 0.00001 0.00000 0.00021 0.00021 2.06282 A2 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A3 2.10363 -0.00004 0.00000 -0.00048 -0.00048 2.10314 A4 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A5 2.07503 0.00001 0.00000 -0.00029 -0.00029 2.07473 A6 1.77757 0.00001 0.00000 0.00007 0.00007 1.77764 A7 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 A8 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A9 1.68316 -0.00001 0.00000 0.00002 0.00002 1.68318 A10 2.07502 0.00001 0.00000 -0.00026 -0.00026 2.07476 A11 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07708 A12 1.77751 0.00001 0.00000 0.00010 0.00010 1.77761 A13 1.98647 0.00001 0.00000 0.00005 0.00005 1.98652 A14 1.68315 -0.00001 0.00000 -0.00001 -0.00001 1.68314 A15 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A16 2.06259 0.00002 0.00000 0.00025 0.00025 2.06283 A17 2.06262 0.00001 0.00000 0.00021 0.00021 2.06282 A18 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A19 1.77751 0.00001 0.00000 0.00010 0.00010 1.77761 A20 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A21 1.68315 -0.00001 0.00000 -0.00001 -0.00001 1.68314 A22 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07708 A23 2.07502 0.00001 0.00000 -0.00027 -0.00027 2.07476 A24 1.98647 0.00001 0.00000 0.00005 0.00005 1.98652 A25 1.77757 0.00001 0.00000 0.00007 0.00007 1.77764 A26 1.68315 -0.00001 0.00000 0.00003 0.00003 1.68318 A27 1.75503 0.00001 0.00000 0.00026 0.00026 1.75528 A28 2.07503 0.00001 0.00000 -0.00029 -0.00029 2.07473 A29 2.07704 -0.00003 0.00000 0.00002 0.00002 2.07707 A30 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 D1 -0.31504 -0.00001 0.00000 -0.00055 -0.00055 -0.31559 D2 -2.87080 0.00000 0.00000 -0.00021 -0.00021 -2.87102 D3 1.59241 0.00001 0.00000 -0.00018 -0.00018 1.59223 D4 -3.10221 -0.00001 0.00000 -0.00050 -0.00050 -3.10271 D5 0.62521 0.00000 0.00000 -0.00016 -0.00016 0.62505 D6 -1.19476 0.00001 0.00000 -0.00013 -0.00013 -1.19489 D7 2.87096 0.00000 0.00000 0.00009 0.00009 2.87105 D8 0.31505 0.00001 0.00000 0.00049 0.00049 0.31554 D9 -1.59230 -0.00001 0.00000 0.00005 0.00005 -1.59226 D10 -0.62505 0.00000 0.00000 0.00003 0.00003 -0.62501 D11 3.10223 0.00001 0.00000 0.00043 0.00043 3.10266 D12 1.19487 -0.00001 0.00000 -0.00001 -0.00001 1.19486 D13 0.95890 0.00003 0.00000 0.00060 0.00060 0.95950 D14 -1.15928 0.00002 0.00000 0.00088 0.00088 -1.15839 D15 3.10379 0.00001 0.00000 0.00074 0.00074 3.10453 D16 3.10379 0.00001 0.00000 0.00074 0.00074 3.10453 D17 0.98561 0.00001 0.00000 0.00103 0.00103 0.98664 D18 -1.03451 -0.00001 0.00000 0.00089 0.00089 -1.03362 D19 -1.15928 0.00002 0.00000 0.00088 0.00088 -1.15839 D20 3.00573 0.00002 0.00000 0.00117 0.00117 3.00690 D21 0.98561 0.00001 0.00000 0.00103 0.00103 0.98664 D22 -0.95917 -0.00003 0.00000 -0.00033 -0.00033 -0.95950 D23 -3.10406 -0.00001 0.00000 -0.00048 -0.00048 -3.10454 D24 1.15899 -0.00002 0.00000 -0.00059 -0.00059 1.15839 D25 1.15898 -0.00002 0.00000 -0.00059 -0.00059 1.15839 D26 -0.98591 0.00000 0.00000 -0.00073 -0.00073 -0.98664 D27 -3.00605 -0.00002 0.00000 -0.00085 -0.00085 -3.00690 D28 -3.10406 -0.00001 0.00000 -0.00047 -0.00047 -3.10454 D29 1.03423 0.00001 0.00000 -0.00062 -0.00062 1.03361 D30 -0.98591 0.00000 0.00000 -0.00073 -0.00073 -0.98664 D31 -1.59231 -0.00001 0.00000 0.00006 0.00006 -1.59226 D32 0.31504 0.00001 0.00000 0.00050 0.00050 0.31554 D33 2.87096 0.00000 0.00000 0.00010 0.00010 2.87105 D34 1.19486 -0.00001 0.00000 0.00000 0.00000 1.19486 D35 3.10222 0.00001 0.00000 0.00044 0.00044 3.10266 D36 -0.62505 0.00000 0.00000 0.00004 0.00004 -0.62501 D37 1.59242 0.00000 0.00000 -0.00018 -0.00018 1.59223 D38 -2.87080 0.00000 0.00000 -0.00021 -0.00021 -2.87102 D39 -0.31504 -0.00001 0.00000 -0.00055 -0.00055 -0.31559 D40 -1.19476 0.00001 0.00000 -0.00013 -0.00013 -1.19489 D41 0.62521 0.00000 0.00000 -0.00016 -0.00016 0.62505 D42 -3.10221 -0.00001 0.00000 -0.00050 -0.00050 -3.10271 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001553 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.530124D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1792 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1776 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5289 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.006 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8903 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8475 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8143 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5554 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4378 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8898 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0087 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8437 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4372 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5523 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1775 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1793 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.529 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8438 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5523 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4371 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0086 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.89 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8162 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8475 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4375 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5558 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8903 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0059 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8143 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0504 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.485 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2383 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7434 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.822 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4547 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4941 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0512 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2324 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8126 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7445 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.461 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9409 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.4217 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.834 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.834 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.4715 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.2728 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.4217 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.2157 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.4714 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9562 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8496 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.405 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.4049 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.4886 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.234 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8497 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.2569 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.4885 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2328 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0507 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4937 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4607 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7442 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8128 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2387 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4849 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0504 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4545 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.822 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7435 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RHF|3-21G|C6H10|HS3911|16-Mar-2014 |0||# freq=modredundant hf/3-21g geom=connectivity||Title Card Require d||0,1|C,-1.412413,0.000025,-0.277578|H,-1.804132,0.000098,-1.279593|C ,-0.977219,-1.206373,0.256627|H,-1.30072,-2.125788,-0.199226|H,-0.8232 09,-1.27883,1.317309|C,-0.977206,1.206345,0.256752|H,-0.823051,1.27863 2,1.317419|H,-1.300682,2.12584,-0.198956|C,1.412414,0.000032,0.277576| H,1.80414,0.000108,1.279588|C,0.977199,1.20635,-0.256752|H,1.30067,2.1 25846,0.198959|H,0.823042,1.27864,-1.317418|C,0.977224,-1.206369,-0.25 6626|H,0.823208,-1.278829,-1.317307|H,1.300736,-2.125781,0.199227||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=5.204e-009|RMSF=2 .133e-005|ZeroPoint=0.152617|Thermal=0.1579769|Dipole=0.0000002,0.0000 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 18:18:31 2014.