Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6740. 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 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-10-1 chair tsopt 6-31G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ 2-10-1 chair tsopt 6-31G ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41242 -0.00025 -0.27772 H -1.80419 -0.00024 -1.2797 C -0.9773 1.206 0.25683 H -1.30125 2.12555 -0.19841 H -0.82308 1.27782 1.31752 C -0.97693 -1.20636 0.25672 H -0.82275 -1.27824 1.3174 H -1.30044 -2.12597 -0.19871 C 1.4125 0.00026 0.27771 H 1.80431 0.00041 1.27968 C 0.97685 1.20632 -0.25684 H 1.30029 2.12601 0.19845 H 0.82247 1.27802 -1.31751 C 0.97733 -1.20598 -0.2567 H 0.8233 -1.27776 -1.31742 H 1.30117 -2.12551 0.19865 Add virtual bond connecting atoms C11 and C3 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. 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) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0205 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(6,14) 2.0206 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3892 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) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1898 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1927 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5045 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.008 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8765 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8426 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8183 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5729 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4394 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8765 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0077 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8455 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8215 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 96.4359 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 100.5682 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1914 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1946 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.4989 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8485 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5612 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4324 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0095 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8758 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8244 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8517 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4426 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.5679 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8664 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0089 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8233 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0808 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5025 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2267 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7811 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.7971 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.4736 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.4984 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0703 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.2333 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.8019 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7701 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -68.4665 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.9841 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.8835 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 66.3619 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.8841 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.2165 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.5381 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 66.3633 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.5361 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -172.2908 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.9705 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -66.3695 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 177.8728 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -66.3765 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 172.2835 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.5259 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 177.8694 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.5294 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -59.2282 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.2259 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.072 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.5084 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 68.4681 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.766 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.7976 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 91.2322 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.4912 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0756 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -68.4612 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8154 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7689 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412419 -0.000246 -0.277716 2 1 0 -1.804188 -0.000241 -1.279702 3 6 0 -0.977304 1.206001 0.256832 4 1 0 -1.301252 2.125552 -0.198408 5 1 0 -0.823075 1.277821 1.317517 6 6 0 -0.976929 -1.206360 0.256719 7 1 0 -0.822753 -1.278237 1.317404 8 1 0 -1.300441 -2.125972 -0.198709 9 6 0 1.412501 0.000256 0.277713 10 1 0 1.804306 0.000411 1.279678 11 6 0 0.976851 1.206316 -0.256836 12 1 0 1.300290 2.126015 0.198448 13 1 0 0.822468 1.278018 -1.317509 14 6 0 0.977329 -1.205983 -0.256703 15 1 0 0.823302 -1.277762 -1.317415 16 1 0 1.301169 -2.125511 0.198648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389280 2.121248 0.000000 4 H 2.130180 2.437445 1.075993 0.000000 5 H 2.127334 3.056399 1.074243 1.801480 0.000000 6 C 1.389238 2.121242 2.412361 3.378456 2.705572 7 H 2.127293 3.056378 2.705575 3.756651 2.556058 8 H 2.130138 2.437424 3.378458 4.251524 3.756677 9 C 2.879006 3.573881 2.676830 3.479659 2.776898 10 H 3.573905 4.423986 3.199533 4.042951 2.921702 11 C 2.676722 3.199408 2.020538 2.457267 2.392370 12 H 3.479441 4.042731 2.457085 2.631637 2.545669 13 H 2.776661 2.921420 2.392261 2.545758 3.106634 14 C 2.676778 3.199559 3.146740 4.036640 3.448030 15 H 2.776953 2.921846 3.448117 4.165147 4.022988 16 H 3.479545 4.042961 4.036557 5.000179 4.164967 6 7 8 9 10 6 C 0.000000 7 H 1.074239 0.000000 8 H 1.075993 1.801510 0.000000 9 C 2.676890 2.777024 3.479638 0.000000 10 H 3.199689 2.921951 4.043091 1.075846 0.000000 11 C 3.146744 3.448160 4.036530 1.389285 2.121265 12 H 4.036563 4.165129 5.000092 2.130193 2.437474 13 H 3.447921 4.022929 4.164805 2.127333 3.056414 14 C 2.020576 2.392347 2.457230 1.389240 2.121260 15 H 2.392452 3.106729 2.545830 2.127185 3.056302 16 H 2.457222 2.545688 2.631780 2.130149 2.437482 11 12 13 14 15 11 C 0.000000 12 H 1.075984 0.000000 13 H 1.074246 1.801538 0.000000 14 C 2.412299 3.378413 2.705468 0.000000 15 H 2.705374 3.756468 2.555780 1.074238 0.000000 16 H 3.378420 4.251526 3.756581 1.075987 1.801523 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 -1.412419 0.000246 0.277716 2 1 0 -1.804188 0.000241 1.279702 3 6 0 -0.977303 -1.206001 -0.256832 4 1 0 -1.301252 -2.125552 0.198408 5 1 0 -0.823075 -1.277821 -1.317517 6 6 0 -0.976929 1.206360 -0.256719 7 1 0 -0.822753 1.278237 -1.317404 8 1 0 -1.300441 2.125972 0.198709 9 6 0 1.412501 -0.000256 -0.277713 10 1 0 1.804306 -0.000411 -1.279678 11 6 0 0.976851 -1.206316 0.256836 12 1 0 1.300290 -2.126015 -0.198448 13 1 0 0.822468 -1.278018 1.317509 14 6 0 0.977329 1.205983 0.256703 15 1 0 0.823302 1.277762 1.317415 16 1 0 1.301169 2.125511 -0.198648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907062 4.0335667 2.4716357 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 231.7585098256 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=19629291. 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) = -234.554418340 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.31D-02 5.88D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-07 9.09D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-10 2.08D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.28D-14 6.33D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 248 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18064 -10.18063 -10.18062 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16426 -0.80946 -0.75412 -0.69865 -0.63358 Alpha occ. eigenvalues -- -0.55680 -0.54559 -0.47459 -0.45426 -0.43561 Alpha occ. eigenvalues -- -0.40536 -0.37428 -0.36275 -0.35923 -0.35146 Alpha occ. eigenvalues -- -0.33795 -0.25142 -0.19863 Alpha virt. eigenvalues -- 0.00317 0.05038 0.11106 0.11487 0.13350 Alpha virt. eigenvalues -- 0.14413 0.15286 0.15850 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20366 0.20557 0.22948 0.31507 0.32010 Alpha virt. eigenvalues -- 0.36212 0.36530 0.50415 0.50718 0.51347 Alpha virt. eigenvalues -- 0.52546 0.57457 0.57527 0.60769 0.63214 Alpha virt. eigenvalues -- 0.63415 0.65708 0.67288 0.73333 0.75328 Alpha virt. eigenvalues -- 0.80034 0.81750 0.82567 0.85338 0.87111 Alpha virt. eigenvalues -- 0.87621 0.88491 0.91303 0.95032 0.95386 Alpha virt. eigenvalues -- 0.96036 0.97171 0.99105 1.07672 1.17179 Alpha virt. eigenvalues -- 1.18934 1.22741 1.23586 1.38002 1.39787 Alpha virt. eigenvalues -- 1.41913 1.54303 1.56238 1.56323 1.73332 Alpha virt. eigenvalues -- 1.74434 1.74780 1.79714 1.81798 1.90162 Alpha virt. eigenvalues -- 1.99390 2.02593 2.04832 2.07412 2.08752 Alpha virt. eigenvalues -- 2.10249 2.24492 2.27063 2.27316 2.27761 Alpha virt. eigenvalues -- 2.30199 2.30996 2.33059 2.50894 2.54264 Alpha virt. eigenvalues -- 2.60299 2.60511 2.77896 2.81350 2.86801 Alpha virt. eigenvalues -- 2.89758 4.17404 4.27044 4.28241 4.41851 Alpha virt. eigenvalues -- 4.42268 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786158 0.379941 0.566659 -0.028267 -0.033455 0.566695 2 H 0.379941 0.617836 -0.054909 -0.007554 0.005997 -0.054908 3 C 0.566659 -0.054909 5.088395 0.362203 0.377042 -0.046228 4 H -0.028267 -0.007554 0.362203 0.574608 -0.042438 0.005824 5 H -0.033455 0.005997 0.377042 -0.042438 0.571780 -0.009273 6 C 0.566695 -0.054908 -0.046228 0.005824 -0.009273 5.088339 7 H -0.033455 0.005998 -0.009275 -0.000096 0.005322 0.377045 8 H -0.028270 -0.007556 0.005824 -0.000231 -0.000096 0.362207 9 C -0.052412 -0.000373 -0.038330 0.001937 -0.006976 -0.038329 10 H -0.000374 0.000027 -0.001125 -0.000045 0.001551 -0.001122 11 C -0.038335 -0.001124 0.137338 -0.008702 -0.020621 -0.023395 12 H 0.001937 -0.000045 -0.008708 -0.000772 -0.002027 0.000595 13 H -0.006981 0.001552 -0.020629 -0.002026 0.002259 -0.000205 14 C -0.038333 -0.001122 -0.023394 0.000595 -0.000204 0.137317 15 H -0.006979 0.001551 -0.000205 -0.000044 0.000080 -0.020617 16 H 0.001937 -0.000045 0.000595 -0.000002 -0.000044 -0.008705 7 8 9 10 11 12 1 C -0.033455 -0.028270 -0.052412 -0.000374 -0.038335 0.001937 2 H 0.005998 -0.007556 -0.000373 0.000027 -0.001124 -0.000045 3 C -0.009275 0.005824 -0.038330 -0.001125 0.137338 -0.008708 4 H -0.000096 -0.000231 0.001937 -0.000045 -0.008702 -0.000772 5 H 0.005322 -0.000096 -0.006976 0.001551 -0.020621 -0.002027 6 C 0.377045 0.362207 -0.038329 -0.001122 -0.023395 0.000595 7 H 0.571775 -0.042437 -0.006976 0.001550 -0.000204 -0.000044 8 H -0.042437 0.574606 0.001936 -0.000045 0.000595 -0.000002 9 C -0.006976 0.001936 4.786179 0.379942 0.566655 -0.028269 10 H 0.001550 -0.000045 0.379942 0.617842 -0.054906 -0.007554 11 C -0.000204 0.000595 0.566655 -0.054906 5.088372 0.362206 12 H -0.000044 -0.000002 -0.028269 -0.007554 0.362206 0.574600 13 H 0.000080 -0.000044 -0.033456 0.005997 0.377043 -0.042431 14 C -0.020619 -0.008700 0.566686 -0.054912 -0.046229 0.005824 15 H 0.002258 -0.002026 -0.033463 0.005999 -0.009278 -0.000096 16 H -0.002027 -0.000772 -0.028272 -0.007556 0.005825 -0.000231 13 14 15 16 1 C -0.006981 -0.038333 -0.006979 0.001937 2 H 0.001552 -0.001122 0.001551 -0.000045 3 C -0.020629 -0.023394 -0.000205 0.000595 4 H -0.002026 0.000595 -0.000044 -0.000002 5 H 0.002259 -0.000204 0.000080 -0.000044 6 C -0.000205 0.137317 -0.020617 -0.008705 7 H 0.000080 -0.020619 0.002258 -0.002027 8 H -0.000044 -0.008700 -0.002026 -0.000772 9 C -0.033456 0.566686 -0.033463 -0.028272 10 H 0.005997 -0.054912 0.005999 -0.007556 11 C 0.377043 -0.046229 -0.009278 0.005825 12 H -0.042431 0.005824 -0.000096 -0.000231 13 H 0.571782 -0.009274 0.005324 -0.000096 14 C -0.009274 5.088363 0.377045 0.362208 15 H 0.005324 0.377045 0.571785 -0.042433 16 H -0.000096 0.362208 -0.042433 0.574608 Mulliken charges: 1 1 C -0.036467 2 H 0.114736 3 C -0.335252 4 H 0.145012 5 H 0.151103 6 C -0.335239 7 H 0.151107 8 H 0.145012 9 C -0.036482 10 H 0.114729 11 C -0.335239 12 H 0.145017 13 H 0.151104 14 C -0.335250 15 H 0.151100 16 H 0.145010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078269 3 C -0.039137 6 C -0.039121 9 C 0.078247 11 C -0.039118 14 C -0.039140 APT charges: 1 1 C -0.409545 2 H 0.421633 3 C -0.870104 4 H 0.496906 5 H 0.367184 6 C -0.870102 7 H 0.367198 8 H 0.496879 9 C -0.409492 10 H 0.421641 11 C -0.870081 12 H 0.496860 13 H 0.367130 14 C -0.870161 15 H 0.367176 16 H 0.496878 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012088 3 C -0.006015 6 C -0.006026 9 C 0.012149 11 C -0.006090 14 C -0.006107 Electronic spatial extent (au): = 567.5933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0001 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2007 YY= -35.4646 ZZ= -36.1371 XY= 0.0015 XZ= -1.7060 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2666 YY= 2.4695 ZZ= 1.7971 XY= 0.0015 XZ= -1.7060 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= -0.0008 ZZZ= 0.0001 XYY= -0.0009 XXY= 0.0000 XXZ= -0.0001 XZZ= -0.0001 YZZ= 0.0003 YYZ= -0.0010 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7223 YYYY= -312.4191 ZZZZ= -90.7573 XXXY= 0.0097 XXXZ= -10.3638 YYYX= 0.0035 YYYZ= 0.0023 ZZZX= -1.5163 ZZZY= 0.0001 XXYY= -110.9310 XXZZ= -72.9755 YYZZ= -69.1449 XXYZ= 0.0013 YYXZ= -3.5263 ZZXY= 0.0005 N-N= 2.317585098256D+02 E-N=-1.005912578483D+03 KE= 2.325128761522D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.970 0.000 120.972 -11.607 0.002 77.544 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009043126 0.000024091 0.004081590 2 1 -0.002579586 -0.000001393 -0.009815387 3 6 0.005742391 0.002037045 -0.004192837 4 1 -0.003746417 0.008024785 -0.002739124 5 1 0.000684027 0.001073126 0.009248779 6 6 0.005750648 -0.002059116 -0.004190704 7 1 0.000685715 -0.001077520 0.009249928 8 1 -0.003746752 -0.008027001 -0.002734618 9 6 0.009020045 0.000032158 -0.004072904 10 1 0.002580174 0.000001503 0.009819800 11 6 -0.005751728 0.002039298 0.004198839 12 1 0.003756227 0.008032130 0.002730473 13 1 -0.000676385 0.001079275 -0.009245248 14 6 -0.005730139 -0.002059111 0.004177606 15 1 -0.000696168 -0.001089267 -0.009250372 16 1 0.003751074 -0.008030003 0.002734176 ------------------------------------------------------------------- Cartesian Forces: Max 0.009819800 RMS 0.005232364 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012631409 RMS 0.004215486 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 --- -0.03921 0.00491 0.00800 0.00992 0.01202 Eigenvalues --- 0.01535 0.02486 0.02618 0.03859 0.03980 Eigenvalues --- 0.04155 0.04305 0.05336 0.05420 0.05427 Eigenvalues --- 0.05601 0.05684 0.05842 0.06153 0.06787 Eigenvalues --- 0.06971 0.07254 0.08261 0.10870 0.11930 Eigenvalues --- 0.13733 0.14589 0.15218 0.37513 0.37921 Eigenvalues --- 0.38041 0.38159 0.38184 0.38294 0.38303 Eigenvalues --- 0.38593 0.38664 0.38726 0.38932 0.45524 Eigenvalues --- 0.49240 0.51951 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D11 D4 1 0.56608 -0.56608 -0.11286 -0.11284 -0.11284 D42 D32 D1 D8 D39 1 -0.11282 -0.10999 -0.10997 -0.10996 -0.10993 RFO step: Lambda0=1.156678919D-11 Lambda=-4.48777512D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01631524 RMS(Int)= 0.00045319 Iteration 2 RMS(Cart)= 0.00033004 RMS(Int)= 0.00027276 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.01008 0.00000 0.02606 0.02606 2.05912 R2 2.62536 0.01260 0.00000 0.02827 0.02827 2.65363 R3 2.62528 0.01262 0.00000 0.02834 0.02834 2.65362 R4 2.03333 0.00915 0.00000 0.02417 0.02417 2.05750 R5 2.03002 0.00930 0.00000 0.02478 0.02478 2.05481 R6 3.81826 0.00288 0.00000 -0.04333 -0.04333 3.77493 R7 2.03002 0.00930 0.00000 0.02479 0.02479 2.05481 R8 2.03333 0.00914 0.00000 0.02417 0.02417 2.05750 R9 3.81834 0.00289 0.00000 -0.04342 -0.04342 3.77492 R10 2.03305 0.01009 0.00000 0.02607 0.02607 2.05912 R11 2.62537 0.01259 0.00000 0.02826 0.02826 2.65363 R12 2.62528 0.01263 0.00000 0.02834 0.02834 2.65363 R13 2.03332 0.00915 0.00000 0.02418 0.02418 2.05750 R14 2.03003 0.00930 0.00000 0.02478 0.02478 2.05481 R15 2.03002 0.00931 0.00000 0.02479 0.02479 2.05481 R16 2.03332 0.00915 0.00000 0.02418 0.02418 2.05750 A1 2.06280 -0.00023 0.00000 -0.00619 -0.00656 2.05624 A2 2.06285 -0.00023 0.00000 -0.00624 -0.00661 2.05624 A3 2.10320 0.00014 0.00000 -0.00456 -0.00520 2.09800 A4 2.07708 0.00004 0.00000 -0.00674 -0.00744 2.06965 A5 2.07479 -0.00030 0.00000 -0.01043 -0.01095 2.06384 A6 1.77749 0.00060 0.00000 0.02126 0.02125 1.79874 A7 1.98650 -0.00043 0.00000 -0.01499 -0.01552 1.97099 A8 1.75533 0.00086 0.00000 0.02416 0.02414 1.77947 A9 1.68318 -0.00027 0.00000 0.01144 0.01156 1.69475 A10 2.07479 -0.00030 0.00000 -0.01042 -0.01094 2.06385 A11 2.07708 0.00004 0.00000 -0.00675 -0.00744 2.06963 A12 1.77754 0.00059 0.00000 0.02123 0.02123 1.79877 A13 1.98656 -0.00043 0.00000 -0.01504 -0.01557 1.97099 A14 1.68312 -0.00027 0.00000 0.01149 0.01161 1.69474 A15 1.75525 0.00087 0.00000 0.02424 0.02421 1.77946 A16 2.06283 -0.00024 0.00000 -0.00622 -0.00659 2.05624 A17 2.06288 -0.00024 0.00000 -0.00628 -0.00664 2.05624 A18 2.10310 0.00015 0.00000 -0.00446 -0.00510 2.09800 A19 1.77759 0.00059 0.00000 0.02116 0.02115 1.79874 A20 1.75512 0.00088 0.00000 0.02435 0.02433 1.77945 A21 1.68306 -0.00026 0.00000 0.01155 0.01168 1.69474 A22 2.07711 0.00004 0.00000 -0.00677 -0.00746 2.06965 A23 2.07477 -0.00030 0.00000 -0.01041 -0.01093 2.06384 A24 1.98661 -0.00044 0.00000 -0.01508 -0.01562 1.97099 A25 1.77765 0.00058 0.00000 0.02113 0.02113 1.79877 A26 1.68324 -0.00027 0.00000 0.01138 0.01150 1.69474 A27 1.75524 0.00087 0.00000 0.02424 0.02422 1.77946 A28 2.07461 -0.00029 0.00000 -0.01025 -0.01077 2.06384 A29 2.07710 0.00004 0.00000 -0.00677 -0.00746 2.06963 A30 1.98659 -0.00044 0.00000 -0.01508 -0.01561 1.97099 D1 0.31557 0.00130 0.00000 0.05567 0.05547 0.37104 D2 2.87111 -0.00011 0.00000 -0.00817 -0.00800 2.86311 D3 -1.59221 -0.00016 0.00000 0.01503 0.01500 -1.57721 D4 3.10287 0.00023 0.00000 0.00101 0.00087 3.10374 D5 -0.62478 -0.00118 0.00000 -0.06284 -0.06259 -0.68737 D6 1.19509 -0.00123 0.00000 -0.03964 -0.03960 1.15549 D7 -2.87104 0.00010 0.00000 0.00815 0.00797 -2.86306 D8 -0.31539 -0.00130 0.00000 -0.05582 -0.05561 -0.37100 D9 1.59232 0.00016 0.00000 -0.01510 -0.01506 1.57726 D10 0.62486 0.00117 0.00000 0.06280 0.06256 0.68742 D11 -3.10267 -0.00023 0.00000 -0.00116 -0.00102 -3.10370 D12 -1.19497 0.00123 0.00000 0.03956 0.03952 -1.15544 D13 -0.95965 0.00064 0.00000 0.01220 0.01247 -0.94718 D14 -3.10465 0.00006 0.00000 0.00293 0.00296 -3.10169 D15 1.15823 0.00040 0.00000 0.01036 0.01052 1.16875 D16 -3.10466 0.00006 0.00000 0.00294 0.00297 -3.10170 D17 1.03352 -0.00051 0.00000 -0.00633 -0.00655 1.02698 D18 -0.98678 -0.00018 0.00000 0.00109 0.00101 -0.98576 D19 1.15826 0.00039 0.00000 0.01033 0.01049 1.16875 D20 -0.98674 -0.00018 0.00000 0.00106 0.00098 -0.98576 D21 -3.00704 0.00015 0.00000 0.00849 0.00854 -2.99850 D22 0.95942 -0.00064 0.00000 -0.01207 -0.01234 0.94708 D23 -1.15837 -0.00040 0.00000 -0.01033 -0.01049 -1.16886 D24 3.10447 -0.00006 0.00000 -0.00285 -0.00287 3.10159 D25 -1.15849 -0.00039 0.00000 -0.01021 -0.01038 -1.16886 D26 3.00691 -0.00016 0.00000 -0.00848 -0.00853 2.99838 D27 0.98656 0.00018 0.00000 -0.00099 -0.00091 0.98565 D28 3.10441 -0.00006 0.00000 -0.00279 -0.00282 3.10159 D29 0.98662 0.00018 0.00000 -0.00106 -0.00098 0.98565 D30 -1.03373 0.00051 0.00000 0.00643 0.00664 -1.02708 D31 -1.59219 -0.00017 0.00000 0.01501 0.01497 -1.57722 D32 0.31542 0.00130 0.00000 0.05581 0.05560 0.37102 D33 2.87121 -0.00011 0.00000 -0.00827 -0.00810 2.86311 D34 1.19499 -0.00123 0.00000 -0.03956 -0.03952 1.15547 D35 3.10260 0.00024 0.00000 0.00125 0.00111 3.10371 D36 -0.62479 -0.00118 0.00000 -0.06284 -0.06259 -0.68738 D37 1.59230 0.00016 0.00000 -0.01508 -0.01504 1.57726 D38 -2.87091 0.00010 0.00000 0.00803 0.00786 -2.86305 D39 -0.31548 -0.00130 0.00000 -0.05573 -0.05553 -0.37100 D40 -1.19487 0.00123 0.00000 0.03948 0.03944 -1.15543 D41 0.62510 0.00116 0.00000 0.06258 0.06234 0.68744 D42 -3.10265 -0.00023 0.00000 -0.00118 -0.00104 -3.10369 Item Value Threshold Converged? Maximum Force 0.012631 0.000450 NO RMS Force 0.004215 0.000300 NO Maximum Displacement 0.036686 0.001800 NO RMS Displacement 0.016177 0.001200 NO Predicted change in Energy=-2.369760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430427 -0.000257 -0.274472 2 1 0 -1.818640 -0.000302 -1.292610 3 6 0 -0.967230 1.217184 0.250095 4 1 0 -1.316783 2.144918 -0.199980 5 1 0 -0.827914 1.294334 1.325728 6 6 0 -0.966773 -1.217552 0.250029 7 1 0 -0.827472 -1.294731 1.325661 8 1 0 -1.315956 -2.145385 -0.200132 9 6 0 1.430413 0.000288 0.274461 10 1 0 1.818631 0.000379 1.292598 11 6 0 0.966747 1.217560 -0.250083 12 1 0 1.315933 2.145419 0.200018 13 1 0 0.827396 1.294678 -1.325713 14 6 0 0.967218 -1.217178 -0.250051 15 1 0 0.827952 -1.294394 -1.325685 16 1 0 1.316759 -2.144883 0.200094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089640 0.000000 3 C 1.404238 2.141755 0.000000 4 H 2.149475 2.459201 1.088782 0.000000 5 H 2.144674 3.084366 1.087357 1.813910 0.000000 6 C 1.404237 2.141754 2.434736 3.410458 2.736052 7 H 2.144677 3.084364 2.736071 3.794495 2.589065 8 H 2.149466 2.459183 3.410452 4.290303 3.794483 9 C 2.913028 3.607223 2.688888 3.517332 2.807091 10 H 3.607226 4.462403 3.213790 4.081379 2.946119 11 C 2.688887 3.213787 1.997609 2.465159 2.389536 12 H 3.517323 4.081373 2.465149 2.662929 2.566642 13 H 2.807086 2.946112 2.389531 2.566649 3.125731 14 C 2.688902 3.213833 3.149341 4.064832 3.466017 15 H 2.807154 2.946221 3.466090 4.206657 4.058743 16 H 3.517338 4.081437 4.064800 5.049554 4.206530 6 7 8 9 10 6 C 0.000000 7 H 1.087357 0.000000 8 H 1.088782 1.813911 0.000000 9 C 2.688910 2.807159 3.517342 0.000000 10 H 3.213842 2.946229 4.081443 1.089640 0.000000 11 C 3.149347 3.466092 4.064803 1.404238 2.141752 12 H 4.064828 4.206648 5.049551 2.149474 2.459194 13 H 3.466022 4.058745 4.206534 2.144676 3.084366 14 C 1.997600 2.389518 2.465146 1.404238 2.141755 15 H 2.389523 3.125710 2.566593 2.144674 3.084361 16 H 2.465149 2.566591 2.662963 2.149466 2.459184 11 12 13 14 15 11 C 0.000000 12 H 1.088781 0.000000 13 H 1.087357 1.813914 0.000000 14 C 2.434738 3.410458 2.736060 0.000000 15 H 2.736072 3.794497 2.589072 1.087357 0.000000 16 H 3.410453 4.290303 3.794489 1.088782 1.813909 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 -1.431889 -0.000032 0.266689 2 1 0 -1.825631 -0.000061 1.282703 3 6 0 -0.965594 -1.217380 -0.255342 4 1 0 -1.317395 -2.145185 0.192834 5 1 0 -0.820417 -1.294510 -1.330201 6 6 0 -0.965645 1.217355 -0.255294 7 1 0 -0.820515 1.294555 -1.330153 8 1 0 -1.317463 2.145119 0.192954 9 6 0 1.431893 0.000015 -0.266685 10 1 0 1.825639 -0.000003 -1.282696 11 6 0 0.965635 -1.217350 0.255342 12 1 0 1.317456 -2.145140 -0.192846 13 1 0 0.820456 -1.294490 1.330199 14 6 0 0.965600 1.217388 0.255291 15 1 0 0.820473 1.294582 1.330152 16 1 0 1.317390 2.145162 -0.192955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5180220 4.0164506 2.4431870 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 230.1825366579 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-10-1 chair tsopt 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000001 0.002827 -0.000100 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. 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) = -234.556849442 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001426340 0.000001873 0.000812583 2 1 0.000120253 0.000000145 -0.000608211 3 6 0.001304621 0.000201601 -0.000743480 4 1 -0.000275476 0.000416829 -0.000035722 5 1 -0.000136457 0.000157555 0.000504247 6 6 0.001307218 -0.000203481 -0.000742991 7 1 -0.000136578 -0.000157145 0.000504586 8 1 -0.000275702 -0.000417372 -0.000034652 9 6 0.001425279 0.000002044 -0.000811613 10 1 -0.000120265 -0.000000014 0.000608463 11 6 -0.001305954 0.000200662 0.000743649 12 1 0.000276288 0.000417461 0.000035110 13 1 0.000136802 0.000157921 -0.000504132 14 6 -0.001305477 -0.000203346 0.000741629 15 1 0.000135961 -0.000157390 -0.000504393 16 1 0.000275827 -0.000417343 0.000034926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426340 RMS 0.000604546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852386 RMS 0.000268189 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03920 0.00491 0.00853 0.01028 0.01201 Eigenvalues --- 0.01538 0.02486 0.02618 0.03857 0.03978 Eigenvalues --- 0.04153 0.04309 0.05335 0.05424 0.05426 Eigenvalues --- 0.05598 0.05681 0.05840 0.06155 0.06783 Eigenvalues --- 0.06968 0.07252 0.08285 0.10862 0.11910 Eigenvalues --- 0.13720 0.14589 0.15207 0.37510 0.37921 Eigenvalues --- 0.37957 0.38159 0.38184 0.38285 0.38303 Eigenvalues --- 0.38511 0.38593 0.38664 0.38931 0.45520 Eigenvalues --- 0.49239 0.51519 Eigenvectors required to have negative eigenvalues: R9 R6 D35 D4 D11 1 0.56771 -0.56769 0.11088 0.11087 0.11086 D42 D32 D8 D1 D39 1 0.11084 0.10770 0.10769 0.10769 0.10767 RFO step: Lambda0=1.064466223D-11 Lambda=-1.36987305D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00601231 RMS(Int)= 0.00007367 Iteration 2 RMS(Cart)= 0.00005327 RMS(Int)= 0.00005276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05912 0.00053 0.00000 0.00181 0.00181 2.06093 R2 2.65363 0.00085 0.00000 0.00519 0.00519 2.65881 R3 2.65362 0.00085 0.00000 0.00519 0.00519 2.65881 R4 2.05750 0.00046 0.00000 0.00207 0.00207 2.05957 R5 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 R6 3.77493 -0.00028 0.00000 -0.04761 -0.04761 3.72733 R7 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 R8 2.05750 0.00046 0.00000 0.00207 0.00207 2.05957 R9 3.77492 -0.00028 0.00000 -0.04759 -0.04759 3.72733 R10 2.05912 0.00053 0.00000 0.00181 0.00181 2.06093 R11 2.65363 0.00085 0.00000 0.00519 0.00519 2.65881 R12 2.65363 0.00085 0.00000 0.00519 0.00519 2.65881 R13 2.05750 0.00046 0.00000 0.00207 0.00207 2.05957 R14 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 R15 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 R16 2.05750 0.00046 0.00000 0.00207 0.00207 2.05957 A1 2.05624 -0.00006 0.00000 -0.00243 -0.00251 2.05374 A2 2.05624 -0.00006 0.00000 -0.00243 -0.00251 2.05374 A3 2.09800 0.00004 0.00000 -0.00406 -0.00420 2.09379 A4 2.06965 0.00002 0.00000 -0.00470 -0.00479 2.06486 A5 2.06384 -0.00007 0.00000 -0.00416 -0.00430 2.05954 A6 1.79874 0.00009 0.00000 0.00895 0.00897 1.80771 A7 1.97099 -0.00009 0.00000 -0.00653 -0.00664 1.96435 A8 1.77947 0.00009 0.00000 0.00656 0.00656 1.78603 A9 1.69475 0.00005 0.00000 0.00933 0.00934 1.70409 A10 2.06385 -0.00007 0.00000 -0.00416 -0.00430 2.05954 A11 2.06963 0.00002 0.00000 -0.00469 -0.00478 2.06485 A12 1.79877 0.00009 0.00000 0.00893 0.00895 1.80772 A13 1.97099 -0.00009 0.00000 -0.00654 -0.00664 1.96435 A14 1.69474 0.00005 0.00000 0.00934 0.00935 1.70409 A15 1.77946 0.00009 0.00000 0.00656 0.00657 1.78603 A16 2.05624 -0.00006 0.00000 -0.00243 -0.00250 2.05374 A17 2.05624 -0.00006 0.00000 -0.00243 -0.00251 2.05374 A18 2.09800 0.00004 0.00000 -0.00406 -0.00420 2.09380 A19 1.79874 0.00009 0.00000 0.00895 0.00897 1.80771 A20 1.77945 0.00009 0.00000 0.00657 0.00658 1.78603 A21 1.69474 0.00005 0.00000 0.00934 0.00935 1.70409 A22 2.06965 0.00002 0.00000 -0.00470 -0.00479 2.06486 A23 2.06384 -0.00007 0.00000 -0.00416 -0.00430 2.05954 A24 1.97099 -0.00009 0.00000 -0.00654 -0.00664 1.96435 A25 1.79877 0.00009 0.00000 0.00892 0.00894 1.80772 A26 1.69474 0.00005 0.00000 0.00934 0.00935 1.70409 A27 1.77946 0.00009 0.00000 0.00656 0.00656 1.78603 A28 2.06384 -0.00007 0.00000 -0.00416 -0.00430 2.05954 A29 2.06963 0.00002 0.00000 -0.00469 -0.00478 2.06485 A30 1.97099 -0.00009 0.00000 -0.00653 -0.00664 1.96435 D1 0.37104 0.00024 0.00000 0.02054 0.02050 0.39154 D2 2.86311 -0.00002 0.00000 -0.00657 -0.00653 2.85658 D3 -1.57721 0.00007 0.00000 0.00859 0.00858 -1.56863 D4 3.10374 -0.00002 0.00000 -0.00391 -0.00393 3.09981 D5 -0.68737 -0.00027 0.00000 -0.03101 -0.03096 -0.71833 D6 1.15549 -0.00019 0.00000 -0.01586 -0.01584 1.13965 D7 -2.86306 0.00002 0.00000 0.00653 0.00649 -2.85657 D8 -0.37100 -0.00024 0.00000 -0.02057 -0.02053 -0.39153 D9 1.57726 -0.00007 0.00000 -0.00862 -0.00862 1.56864 D10 0.68742 0.00027 0.00000 0.03097 0.03092 0.71834 D11 -3.10370 0.00001 0.00000 0.00387 0.00389 -3.09980 D12 -1.15544 0.00019 0.00000 0.01582 0.01580 -1.13964 D13 -0.94718 0.00012 0.00000 0.00358 0.00360 -0.94358 D14 -3.10169 0.00003 0.00000 0.00239 0.00239 -3.09931 D15 1.16875 0.00008 0.00000 0.00495 0.00497 1.17373 D16 -3.10170 0.00003 0.00000 0.00239 0.00239 -3.09931 D17 1.02698 -0.00006 0.00000 0.00119 0.00118 1.02816 D18 -0.98576 0.00000 0.00000 0.00376 0.00376 -0.98200 D19 1.16875 0.00008 0.00000 0.00495 0.00497 1.17373 D20 -0.98576 -0.00001 0.00000 0.00375 0.00376 -0.98200 D21 -2.99850 0.00005 0.00000 0.00632 0.00635 -2.99215 D22 0.94708 -0.00012 0.00000 -0.00350 -0.00352 0.94356 D23 -1.16886 -0.00008 0.00000 -0.00486 -0.00489 -1.17375 D24 3.10159 -0.00003 0.00000 -0.00231 -0.00231 3.09929 D25 -1.16886 -0.00008 0.00000 -0.00486 -0.00488 -1.17375 D26 2.99838 -0.00005 0.00000 -0.00622 -0.00625 2.99213 D27 0.98565 0.00001 0.00000 -0.00367 -0.00367 0.98198 D28 3.10159 -0.00003 0.00000 -0.00230 -0.00230 3.09929 D29 0.98565 0.00001 0.00000 -0.00367 -0.00367 0.98198 D30 -1.02708 0.00006 0.00000 -0.00111 -0.00109 -1.02818 D31 -1.57722 0.00007 0.00000 0.00859 0.00859 -1.56863 D32 0.37102 0.00024 0.00000 0.02055 0.02051 0.39153 D33 2.86311 -0.00002 0.00000 -0.00657 -0.00654 2.85658 D34 1.15547 -0.00019 0.00000 -0.01584 -0.01583 1.13965 D35 3.10371 -0.00001 0.00000 -0.00388 -0.00390 3.09981 D36 -0.68738 -0.00027 0.00000 -0.03100 -0.03095 -0.71833 D37 1.57726 -0.00007 0.00000 -0.00862 -0.00862 1.56864 D38 -2.86305 0.00002 0.00000 0.00652 0.00649 -2.85657 D39 -0.37100 -0.00024 0.00000 -0.02056 -0.02052 -0.39152 D40 -1.15543 0.00019 0.00000 0.01581 0.01580 -1.13964 D41 0.68744 0.00027 0.00000 0.03095 0.03090 0.71834 D42 -3.10369 0.00001 0.00000 0.00387 0.00389 -3.09980 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.023164 0.001800 NO RMS Displacement 0.006005 0.001200 NO Predicted change in Energy=-6.941296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430212 -0.000266 -0.271849 2 1 0 -1.815056 -0.000327 -1.292290 3 6 0 -0.954981 1.218091 0.247157 4 1 0 -1.311709 2.145135 -0.201355 5 1 0 -0.825428 1.298646 1.324961 6 6 0 -0.954516 -1.218453 0.247128 7 1 0 -0.824941 -1.298989 1.324931 8 1 0 -1.310883 -2.145622 -0.201413 9 6 0 1.430193 0.000281 0.271842 10 1 0 1.815038 0.000351 1.292284 11 6 0 0.954494 1.218463 -0.247142 12 1 0 1.310867 2.145636 0.201386 13 1 0 0.824912 1.298988 -1.324945 14 6 0 0.954966 -1.218082 -0.247153 15 1 0 0.825421 -1.298652 -1.324957 16 1 0 1.311690 -2.145121 0.201375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090599 0.000000 3 C 1.406984 2.143401 0.000000 4 H 2.149827 2.458964 1.089875 0.000000 5 H 2.145399 3.084915 1.088547 1.811809 0.000000 6 C 1.406984 2.143401 2.436544 3.412104 2.741200 7 H 2.145400 3.084914 2.741204 3.798484 2.597635 8 H 2.149826 2.458962 3.412103 4.290757 3.798482 9 C 2.911617 3.602520 2.678195 3.513167 2.807603 10 H 3.602521 4.456187 3.201279 4.075243 2.942567 11 C 2.678196 3.201280 1.972417 2.448774 2.376144 12 H 3.513169 4.075245 2.448776 2.653320 2.558040 13 H 2.807607 2.942570 2.376146 2.558040 3.121798 14 C 2.678201 3.201290 3.134833 4.056001 3.460530 15 H 2.807619 2.942590 3.460545 4.205886 4.061198 16 H 3.513171 4.075256 4.055994 5.044869 4.205859 6 7 8 9 10 6 C 0.000000 7 H 1.088547 0.000000 8 H 1.089875 1.811810 0.000000 9 C 2.678200 2.807619 3.513170 0.000000 10 H 3.201290 2.942590 4.075256 1.090599 0.000000 11 C 3.134834 3.460545 4.055995 1.406984 2.143401 12 H 4.056001 4.205885 5.044870 2.149826 2.458962 13 H 3.460533 4.061200 4.205863 2.145399 3.084914 14 C 1.972418 2.376144 2.448774 1.406984 2.143401 15 H 2.376144 3.121795 2.558028 2.145400 3.084915 16 H 2.448774 2.558029 2.653324 2.149827 2.458961 11 12 13 14 15 11 C 0.000000 12 H 1.089876 0.000000 13 H 1.088547 1.811809 0.000000 14 C 2.436546 3.412104 2.741203 0.000000 15 H 2.741207 3.798487 2.597640 1.088547 0.000000 16 H 3.412104 4.290757 3.798485 1.089876 1.811810 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 -1.432220 -0.000015 0.261008 2 1 0 -1.824780 -0.000022 1.278506 3 6 0 -0.952828 -1.218280 -0.254372 4 1 0 -1.312755 -2.145392 0.191434 5 1 0 -0.815101 -1.298818 -1.331164 6 6 0 -0.952853 1.218264 -0.254363 7 1 0 -0.815136 1.298817 -1.331155 8 1 0 -1.312793 2.145365 0.191458 9 6 0 1.432219 0.000011 -0.261007 10 1 0 1.824781 0.000010 -1.278505 11 6 0 0.952850 -1.218264 0.254372 12 1 0 1.312795 -2.145368 -0.191437 13 1 0 0.815126 -1.298806 1.331163 14 6 0 0.952831 1.218282 0.254363 15 1 0 0.815112 1.298834 1.331155 16 1 0 1.312755 2.145388 -0.191459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161740 4.0601227 2.4561340 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 230.5375290780 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-10-1 chair tsopt 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001343 0.000004 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. 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) = -234.556928675 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201926 -0.000000422 -0.000053795 2 1 0.000061118 0.000000041 0.000036744 3 6 0.000206993 0.000173486 -0.000017317 4 1 0.000007278 -0.000023264 0.000029252 5 1 -0.000032500 0.000028353 -0.000021455 6 6 0.000206931 -0.000172992 -0.000017358 7 1 -0.000032362 -0.000028268 -0.000021507 8 1 0.000007195 0.000023204 0.000029408 9 6 0.000202198 -0.000000487 0.000053916 10 1 -0.000061182 0.000000013 -0.000036804 11 6 -0.000206917 0.000173093 0.000017314 12 1 -0.000007420 -0.000023273 -0.000029284 13 1 0.000032357 0.000028362 0.000021447 14 6 -0.000206986 -0.000172932 0.000017329 15 1 0.000032430 -0.000028208 0.000021554 16 1 -0.000007207 0.000023294 -0.000029445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206993 RMS 0.000091871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181175 RMS 0.000046226 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03918 0.00491 0.00744 0.00995 0.01201 Eigenvalues --- 0.01536 0.02485 0.02617 0.03855 0.03977 Eigenvalues --- 0.04150 0.04306 0.05334 0.05421 0.05427 Eigenvalues --- 0.05595 0.05679 0.05839 0.06156 0.06778 Eigenvalues --- 0.06965 0.07249 0.08287 0.10852 0.11888 Eigenvalues --- 0.13705 0.14580 0.15195 0.37507 0.37921 Eigenvalues --- 0.37958 0.38159 0.38184 0.38286 0.38303 Eigenvalues --- 0.38515 0.38593 0.38664 0.38930 0.45517 Eigenvalues --- 0.49238 0.51389 Eigenvectors required to have negative eigenvalues: R9 R6 D35 D4 D11 1 -0.56807 0.56807 -0.11016 -0.11015 -0.11014 D42 D32 D1 D8 D39 1 -0.11012 -0.10684 -0.10682 -0.10682 -0.10679 RFO step: Lambda0=3.357036871D-13 Lambda=-4.79150082D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150725 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00006 0.00000 -0.00011 -0.00011 2.06083 R2 2.65881 0.00018 0.00000 0.00116 0.00116 2.65997 R3 2.65881 0.00018 0.00000 0.00116 0.00116 2.65997 R4 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R5 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R6 3.72733 -0.00011 0.00000 -0.01082 -0.01082 3.71651 R7 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R8 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R9 3.72733 -0.00011 0.00000 -0.01082 -0.01082 3.71651 R10 2.06093 -0.00006 0.00000 -0.00011 -0.00011 2.06083 R11 2.65881 0.00018 0.00000 0.00116 0.00116 2.65997 R12 2.65881 0.00018 0.00000 0.00116 0.00116 2.65997 R13 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R14 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R15 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R16 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 A1 2.05374 -0.00002 0.00000 -0.00053 -0.00053 2.05320 A2 2.05374 -0.00002 0.00000 -0.00053 -0.00053 2.05320 A3 2.09379 0.00003 0.00000 -0.00069 -0.00070 2.09310 A4 2.06486 0.00002 0.00000 -0.00108 -0.00109 2.06377 A5 2.05954 -0.00001 0.00000 -0.00069 -0.00069 2.05885 A6 1.80771 -0.00001 0.00000 0.00162 0.00162 1.80934 A7 1.96435 -0.00002 0.00000 -0.00134 -0.00134 1.96301 A8 1.78603 0.00000 0.00000 0.00111 0.00111 1.78713 A9 1.70409 0.00002 0.00000 0.00212 0.00212 1.70621 A10 2.05954 -0.00001 0.00000 -0.00069 -0.00070 2.05885 A11 2.06485 0.00002 0.00000 -0.00108 -0.00108 2.06377 A12 1.80772 -0.00001 0.00000 0.00162 0.00162 1.80934 A13 1.96435 -0.00002 0.00000 -0.00134 -0.00134 1.96301 A14 1.70409 0.00002 0.00000 0.00212 0.00212 1.70621 A15 1.78603 0.00000 0.00000 0.00111 0.00111 1.78713 A16 2.05374 -0.00002 0.00000 -0.00053 -0.00053 2.05320 A17 2.05374 -0.00002 0.00000 -0.00053 -0.00053 2.05320 A18 2.09380 0.00003 0.00000 -0.00069 -0.00070 2.09310 A19 1.80771 -0.00001 0.00000 0.00162 0.00162 1.80934 A20 1.78603 0.00000 0.00000 0.00110 0.00110 1.78713 A21 1.70409 0.00002 0.00000 0.00212 0.00212 1.70621 A22 2.06486 0.00002 0.00000 -0.00108 -0.00108 2.06377 A23 2.05954 -0.00001 0.00000 -0.00069 -0.00069 2.05885 A24 1.96435 -0.00002 0.00000 -0.00134 -0.00134 1.96301 A25 1.80772 -0.00001 0.00000 0.00162 0.00162 1.80934 A26 1.70409 0.00002 0.00000 0.00212 0.00212 1.70621 A27 1.78603 0.00000 0.00000 0.00111 0.00111 1.78713 A28 2.05954 -0.00001 0.00000 -0.00069 -0.00070 2.05885 A29 2.06485 0.00002 0.00000 -0.00108 -0.00108 2.06377 A30 1.96435 -0.00002 0.00000 -0.00134 -0.00134 1.96301 D1 0.39154 0.00002 0.00000 0.00355 0.00355 0.39509 D2 2.85658 0.00000 0.00000 -0.00168 -0.00168 2.85490 D3 -1.56863 0.00002 0.00000 0.00161 0.00161 -1.56702 D4 3.09981 0.00000 0.00000 -0.00096 -0.00096 3.09885 D5 -0.71833 -0.00002 0.00000 -0.00619 -0.00619 -0.72452 D6 1.13965 0.00000 0.00000 -0.00290 -0.00290 1.13674 D7 -2.85657 0.00000 0.00000 0.00167 0.00167 -2.85490 D8 -0.39153 -0.00002 0.00000 -0.00356 -0.00356 -0.39509 D9 1.56864 -0.00002 0.00000 -0.00162 -0.00162 1.56702 D10 0.71834 0.00002 0.00000 0.00618 0.00618 0.72452 D11 -3.09980 0.00000 0.00000 0.00095 0.00095 -3.09885 D12 -1.13964 0.00000 0.00000 0.00290 0.00289 -1.13674 D13 -0.94358 0.00003 0.00000 0.00076 0.00076 -0.94282 D14 -3.09931 0.00001 0.00000 0.00080 0.00080 -3.09851 D15 1.17373 0.00002 0.00000 0.00129 0.00129 1.17501 D16 -3.09931 0.00001 0.00000 0.00080 0.00080 -3.09851 D17 1.02816 -0.00001 0.00000 0.00084 0.00084 1.02899 D18 -0.98200 0.00001 0.00000 0.00132 0.00132 -0.98067 D19 1.17373 0.00002 0.00000 0.00129 0.00129 1.17501 D20 -0.98200 0.00001 0.00000 0.00132 0.00132 -0.98067 D21 -2.99215 0.00002 0.00000 0.00181 0.00181 -2.99034 D22 0.94356 -0.00003 0.00000 -0.00074 -0.00074 0.94282 D23 -1.17375 -0.00002 0.00000 -0.00126 -0.00126 -1.17501 D24 3.09929 -0.00001 0.00000 -0.00078 -0.00078 3.09851 D25 -1.17375 -0.00002 0.00000 -0.00126 -0.00126 -1.17501 D26 2.99213 -0.00002 0.00000 -0.00179 -0.00179 2.99034 D27 0.98198 -0.00001 0.00000 -0.00130 -0.00130 0.98067 D28 3.09929 -0.00001 0.00000 -0.00078 -0.00078 3.09851 D29 0.98198 -0.00001 0.00000 -0.00130 -0.00130 0.98067 D30 -1.02818 0.00001 0.00000 -0.00082 -0.00082 -1.02899 D31 -1.56863 0.00002 0.00000 0.00161 0.00161 -1.56702 D32 0.39153 0.00002 0.00000 0.00356 0.00355 0.39509 D33 2.85658 0.00000 0.00000 -0.00167 -0.00167 2.85490 D34 1.13965 0.00000 0.00000 -0.00290 -0.00290 1.13674 D35 3.09981 0.00000 0.00000 -0.00096 -0.00096 3.09885 D36 -0.71833 -0.00002 0.00000 -0.00619 -0.00618 -0.72452 D37 1.56864 -0.00002 0.00000 -0.00162 -0.00162 1.56702 D38 -2.85657 0.00000 0.00000 0.00167 0.00166 -2.85490 D39 -0.39152 -0.00002 0.00000 -0.00357 -0.00356 -0.39509 D40 -1.13964 0.00000 0.00000 0.00289 0.00289 -1.13674 D41 0.71834 0.00002 0.00000 0.00618 0.00618 0.72452 D42 -3.09980 0.00000 0.00000 0.00095 0.00095 -3.09885 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005329 0.001800 NO RMS Displacement 0.001507 0.001200 NO Predicted change in Energy=-2.395707D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429671 -0.000268 -0.271278 2 1 0 -1.813907 -0.000333 -1.291889 3 6 0 -0.952164 1.218377 0.246620 4 1 0 -1.310194 2.145009 -0.201798 5 1 0 -0.824707 1.299889 1.324667 6 6 0 -0.951696 -1.218737 0.246601 7 1 0 -0.824207 -1.300217 1.324646 8 1 0 -1.309369 -2.145499 -0.201832 9 6 0 1.429653 0.000278 0.271273 10 1 0 1.813889 0.000343 1.291883 11 6 0 0.951677 1.218747 -0.246606 12 1 0 1.309351 2.145509 0.201827 13 1 0 0.824189 1.300227 -1.324651 14 6 0 0.952146 -1.218367 -0.246625 15 1 0 0.824689 -1.299879 -1.324672 16 1 0 1.310176 -2.144999 0.201793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090542 0.000000 3 C 1.407596 2.143564 0.000000 4 H 2.149724 2.458560 1.089913 0.000000 5 H 2.145561 3.084713 1.088611 1.811082 0.000000 6 C 1.407596 2.143564 2.437114 3.412385 2.742596 7 H 2.145561 3.084713 2.742596 3.799447 2.600106 8 H 2.149724 2.458560 3.412385 4.290508 3.799447 9 C 2.910343 3.600577 2.675337 3.511471 2.807270 10 H 3.600577 4.453850 3.198004 4.073152 2.941442 11 C 2.675337 3.198004 1.966693 2.444592 2.372977 12 H 3.511471 4.073152 2.444592 2.650458 2.555395 13 H 2.807270 2.941441 2.372977 2.555395 3.120535 14 C 2.675337 3.198004 3.131679 4.053701 3.459448 15 H 2.807270 2.941442 3.459448 4.205452 4.061809 16 H 3.511471 4.073152 4.053701 5.043153 4.205451 6 7 8 9 10 6 C 0.000000 7 H 1.088611 0.000000 8 H 1.089913 1.811082 0.000000 9 C 2.675337 2.807270 3.511471 0.000000 10 H 3.198004 2.941442 4.073152 1.090542 0.000000 11 C 3.131679 3.459448 4.053701 1.407596 2.143564 12 H 4.053701 4.205451 5.043153 2.149724 2.458560 13 H 3.459448 4.061809 4.205452 2.145561 3.084713 14 C 1.966694 2.372977 2.444592 1.407596 2.143564 15 H 2.372978 3.120536 2.555396 2.145561 3.084713 16 H 2.444592 2.555395 2.650458 2.149724 2.458560 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.088611 1.811082 0.000000 14 C 2.437115 3.412385 2.742596 0.000000 15 H 2.742596 3.799447 2.600106 1.088611 0.000000 16 H 3.412385 4.290508 3.799447 1.089913 1.811083 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 -1.431780 0.000001 0.259865 2 1 0 -1.824143 0.000001 1.277378 3 6 0 -0.949924 -1.218557 -0.254197 4 1 0 -1.311342 -2.145253 0.191360 5 1 0 -0.813858 -1.300053 -1.331192 6 6 0 -0.949923 1.218558 -0.254197 7 1 0 -0.813856 1.300053 -1.331192 8 1 0 -1.311339 2.145255 0.191360 9 6 0 1.431780 -0.000001 -0.259865 10 1 0 1.824144 -0.000001 -1.277378 11 6 0 0.949923 -1.218558 0.254197 12 1 0 1.311339 -2.145255 -0.191360 13 1 0 0.813856 -1.300054 1.331192 14 6 0 0.949924 1.218557 0.254197 15 1 0 0.813858 1.300053 1.331192 16 1 0 1.311342 2.145253 -0.191360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153662 4.0715317 2.4594883 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 230.6365288218 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-10-1 chair tsopt 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000271 0.000005 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556931036 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018309 -0.000000036 -0.000036403 2 1 0.000003509 0.000000001 0.000010753 3 6 0.000001773 0.000029232 0.000017892 4 1 0.000002147 -0.000006689 0.000000783 5 1 -0.000002623 -0.000000499 -0.000006986 6 6 0.000001771 -0.000029210 0.000017901 7 1 -0.000002618 0.000000496 -0.000007001 8 1 0.000002143 0.000006697 0.000000777 9 6 0.000018197 -0.000000001 0.000036410 10 1 -0.000003522 0.000000003 -0.000010788 11 6 -0.000001709 0.000029172 -0.000017849 12 1 -0.000002148 -0.000006714 -0.000000801 13 1 0.000002619 -0.000000493 0.000006984 14 6 -0.000001669 -0.000029141 -0.000017872 15 1 0.000002595 0.000000481 0.000006997 16 1 -0.000002157 0.000006701 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036410 RMS 0.000013460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026038 RMS 0.000006284 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03918 0.00491 0.00757 0.00999 0.01201 Eigenvalues --- 0.01537 0.02485 0.02617 0.03854 0.03977 Eigenvalues --- 0.04150 0.04306 0.05334 0.05421 0.05424 Eigenvalues --- 0.05594 0.05678 0.05838 0.06152 0.06777 Eigenvalues --- 0.06965 0.07249 0.08278 0.10850 0.11883 Eigenvalues --- 0.13702 0.14577 0.15192 0.37506 0.37921 Eigenvalues --- 0.37943 0.38159 0.38184 0.38285 0.38303 Eigenvalues --- 0.38506 0.38593 0.38664 0.38930 0.45517 Eigenvalues --- 0.49238 0.51404 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D4 D11 1 -0.56814 0.56814 0.11002 0.11001 0.11000 D42 D32 D1 D8 D39 1 0.10998 0.10667 0.10665 0.10665 0.10662 RFO step: Lambda0=2.626371343D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R2 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R3 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R4 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R5 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R6 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R7 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R8 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R9 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R10 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R11 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R12 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R13 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R14 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R15 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R16 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 A1 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A2 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A3 2.09310 0.00000 0.00000 0.00001 0.00001 2.09310 A4 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A6 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A7 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A8 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A9 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A10 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A11 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A12 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A13 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A14 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A15 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A16 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A17 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A18 2.09310 0.00000 0.00000 0.00001 0.00001 2.09310 A19 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A20 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A21 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A22 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A23 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A24 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A25 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A26 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A27 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A28 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A29 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A30 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 D1 0.39509 0.00000 0.00000 -0.00007 -0.00007 0.39502 D2 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D3 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D4 3.09885 0.00000 0.00000 0.00001 0.00001 3.09887 D5 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72445 D6 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D7 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D8 -0.39509 0.00000 0.00000 0.00007 0.00007 -0.39502 D9 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D10 0.72452 0.00000 0.00000 -0.00007 -0.00007 0.72445 D11 -3.09885 0.00000 0.00000 -0.00001 -0.00001 -3.09887 D12 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D13 -0.94282 0.00000 0.00000 -0.00002 -0.00002 -0.94284 D14 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D15 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D16 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D17 1.02899 0.00000 0.00000 0.00004 0.00004 1.02903 D18 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98066 D19 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D20 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98066 D21 -2.99034 0.00000 0.00000 -0.00002 -0.00002 -2.99036 D22 0.94282 0.00000 0.00000 0.00002 0.00002 0.94284 D23 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17499 D24 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D25 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17499 D26 2.99034 0.00000 0.00000 0.00002 0.00002 2.99036 D27 0.98067 0.00000 0.00000 -0.00001 -0.00001 0.98066 D28 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D29 0.98067 0.00000 0.00000 -0.00001 -0.00001 0.98066 D30 -1.02899 0.00000 0.00000 -0.00004 -0.00004 -1.02903 D31 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D32 0.39509 0.00000 0.00000 -0.00007 -0.00007 0.39502 D33 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D34 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D35 3.09885 0.00000 0.00000 0.00001 0.00001 3.09887 D36 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72445 D37 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D38 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D39 -0.39509 0.00000 0.00000 0.00007 0.00007 -0.39502 D40 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D41 0.72452 0.00000 0.00000 -0.00007 -0.00007 0.72445 D42 -3.09885 0.00000 0.00000 -0.00001 -0.00001 -3.09887 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-4.642742D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4076 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9667 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9667 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4076 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6399 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6399 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9257 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2454 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9632 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6673 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4721 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.3953 -DE/DX = 0.0 ! ! A9 A(5,3,11) 97.7587 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9632 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2454 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6673 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4721 -DE/DX = 0.0 ! ! A14 A(7,6,14) 97.7587 -DE/DX = 0.0 ! ! A15 A(8,6,14) 102.3953 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6399 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6399 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9256 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.6673 -DE/DX = 0.0 ! ! A20 A(3,11,12) 102.3953 -DE/DX = 0.0 ! ! A21 A(3,11,13) 97.7587 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2454 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9632 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4721 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.6673 -DE/DX = 0.0 ! ! A26 A(6,14,15) 97.7587 -DE/DX = 0.0 ! ! A27 A(6,14,16) 102.3953 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9632 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2454 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4722 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6369 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.5739 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7838 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5513 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.5117 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 65.1306 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.574 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.6369 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 89.7838 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.5117 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5513 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -65.1306 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.0197 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.5314 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 67.3232 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.5314 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 58.9569 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.1885 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 67.3232 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.1885 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -171.3339 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.0197 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -67.3232 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.5314 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -67.3232 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 171.3339 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1885 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.5314 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1885 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -58.9569 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -89.7838 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6369 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.5739 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 65.1305 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5512 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.5117 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 89.7838 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.5739 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6369 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -65.1305 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.5118 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.5512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429671 -0.000268 -0.271278 2 1 0 -1.813907 -0.000333 -1.291889 3 6 0 -0.952164 1.218377 0.246620 4 1 0 -1.310194 2.145009 -0.201798 5 1 0 -0.824707 1.299889 1.324667 6 6 0 -0.951696 -1.218737 0.246601 7 1 0 -0.824207 -1.300217 1.324646 8 1 0 -1.309369 -2.145499 -0.201832 9 6 0 1.429653 0.000278 0.271273 10 1 0 1.813889 0.000343 1.291883 11 6 0 0.951677 1.218747 -0.246606 12 1 0 1.309351 2.145509 0.201827 13 1 0 0.824189 1.300227 -1.324651 14 6 0 0.952146 -1.218367 -0.246625 15 1 0 0.824689 -1.299879 -1.324672 16 1 0 1.310176 -2.144999 0.201793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090542 0.000000 3 C 1.407596 2.143564 0.000000 4 H 2.149724 2.458560 1.089913 0.000000 5 H 2.145561 3.084713 1.088611 1.811082 0.000000 6 C 1.407596 2.143564 2.437114 3.412385 2.742596 7 H 2.145561 3.084713 2.742596 3.799447 2.600106 8 H 2.149724 2.458560 3.412385 4.290508 3.799447 9 C 2.910343 3.600577 2.675337 3.511471 2.807270 10 H 3.600577 4.453850 3.198004 4.073152 2.941442 11 C 2.675337 3.198004 1.966693 2.444592 2.372977 12 H 3.511471 4.073152 2.444592 2.650458 2.555395 13 H 2.807270 2.941441 2.372977 2.555395 3.120535 14 C 2.675337 3.198004 3.131679 4.053701 3.459448 15 H 2.807270 2.941442 3.459448 4.205452 4.061809 16 H 3.511471 4.073152 4.053701 5.043153 4.205451 6 7 8 9 10 6 C 0.000000 7 H 1.088611 0.000000 8 H 1.089913 1.811082 0.000000 9 C 2.675337 2.807270 3.511471 0.000000 10 H 3.198004 2.941442 4.073152 1.090542 0.000000 11 C 3.131679 3.459448 4.053701 1.407596 2.143564 12 H 4.053701 4.205451 5.043153 2.149724 2.458560 13 H 3.459448 4.061809 4.205452 2.145561 3.084713 14 C 1.966694 2.372977 2.444592 1.407596 2.143564 15 H 2.372978 3.120536 2.555396 2.145561 3.084713 16 H 2.444592 2.555395 2.650458 2.149724 2.458560 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.088611 1.811082 0.000000 14 C 2.437115 3.412385 2.742596 0.000000 15 H 2.742596 3.799447 2.600106 1.088611 0.000000 16 H 3.412385 4.290508 3.799447 1.089913 1.811083 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 -1.431780 0.000001 0.259865 2 1 0 -1.824143 0.000001 1.277378 3 6 0 -0.949924 -1.218557 -0.254197 4 1 0 -1.311342 -2.145253 0.191360 5 1 0 -0.813858 -1.300053 -1.331192 6 6 0 -0.949923 1.218558 -0.254197 7 1 0 -0.813856 1.300053 -1.331192 8 1 0 -1.311339 2.145255 0.191360 9 6 0 1.431780 -0.000001 -0.259865 10 1 0 1.824144 -0.000001 -1.277378 11 6 0 0.949923 -1.218558 0.254197 12 1 0 1.311339 -2.145255 -0.191360 13 1 0 0.813856 -1.300054 1.331192 14 6 0 0.949924 1.218557 0.254197 15 1 0 0.813858 1.300053 1.331192 16 1 0 1.311342 2.145253 -0.191360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153662 4.0715317 2.4594883 ********************************************************************** 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 -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80658 -0.74813 -0.69947 -0.62953 Alpha occ. eigenvalues -- -0.55623 -0.54151 -0.46974 -0.44889 -0.43222 Alpha occ. eigenvalues -- -0.40021 -0.37175 -0.36428 -0.35742 -0.34733 Alpha occ. eigenvalues -- -0.33444 -0.26430 -0.19343 Alpha virt. eigenvalues -- -0.01138 0.06377 0.10946 0.11175 0.13035 Alpha virt. eigenvalues -- 0.14659 0.15209 0.15428 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19790 0.19915 0.22332 0.30412 0.31675 Alpha virt. eigenvalues -- 0.35224 0.35270 0.50258 0.51140 0.51632 Alpha virt. eigenvalues -- 0.52416 0.57506 0.57631 0.60941 0.62537 Alpha virt. eigenvalues -- 0.63423 0.64901 0.66894 0.74353 0.74757 Alpha virt. eigenvalues -- 0.79543 0.80628 0.81021 0.83898 0.85952 Alpha virt. eigenvalues -- 0.86118 0.87830 0.90601 0.93800 0.94160 Alpha virt. eigenvalues -- 0.94218 0.96052 0.97657 1.04779 1.16471 Alpha virt. eigenvalues -- 1.17998 1.22286 1.24523 1.37557 1.39600 Alpha virt. eigenvalues -- 1.40522 1.52899 1.56390 1.58507 1.71469 Alpha virt. eigenvalues -- 1.73394 1.74581 1.80049 1.80942 1.89197 Alpha virt. eigenvalues -- 1.95298 2.01556 2.04000 2.08536 2.08579 Alpha virt. eigenvalues -- 2.09192 2.24205 2.24515 2.26444 2.27471 Alpha virt. eigenvalues -- 2.28742 2.29564 2.31023 2.47270 2.51633 Alpha virt. eigenvalues -- 2.58656 2.59416 2.76199 2.79148 2.81288 Alpha virt. eigenvalues -- 2.84670 4.14444 4.25278 4.26649 4.42194 Alpha virt. eigenvalues -- 4.42287 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832003 0.377864 0.552735 -0.028106 -0.033073 0.552735 2 H 0.377864 0.616896 -0.053261 -0.007270 0.005616 -0.053261 3 C 0.552735 -0.053261 5.092119 0.359541 0.375414 -0.047645 4 H -0.028106 -0.007270 0.359541 0.577452 -0.041733 0.005481 5 H -0.033073 0.005616 0.375414 -0.041733 0.575646 -0.008042 6 C 0.552735 -0.053261 -0.047645 0.005481 -0.008042 5.092119 7 H -0.033073 0.005616 -0.008042 -0.000122 0.004802 0.375414 8 H -0.028106 -0.007270 0.005481 -0.000204 -0.000122 0.359541 9 C -0.055243 -0.000547 -0.040094 0.002177 -0.007680 -0.040094 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001523 -0.001121 11 C -0.040094 -0.001121 0.148981 -0.009421 -0.023464 -0.021664 12 H 0.002177 -0.000048 -0.009421 -0.000788 -0.002095 0.000565 13 H -0.007680 0.001523 -0.023464 -0.002095 0.002416 -0.000150 14 C -0.040094 -0.001121 -0.021664 0.000565 -0.000150 0.148981 15 H -0.007680 0.001523 -0.000150 -0.000044 0.000066 -0.023464 16 H 0.002177 -0.000048 0.000565 -0.000002 -0.000044 -0.009421 7 8 9 10 11 12 1 C -0.033073 -0.028106 -0.055243 -0.000547 -0.040094 0.002177 2 H 0.005616 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008042 0.005481 -0.040094 -0.001121 0.148981 -0.009421 4 H -0.000122 -0.000204 0.002177 -0.000048 -0.009421 -0.000788 5 H 0.004802 -0.000122 -0.007680 0.001523 -0.023464 -0.002095 6 C 0.375414 0.359541 -0.040094 -0.001121 -0.021664 0.000565 7 H 0.575646 -0.041733 -0.007680 0.001523 -0.000150 -0.000044 8 H -0.041733 0.577452 0.002177 -0.000048 0.000565 -0.000002 9 C -0.007680 0.002177 4.832004 0.377864 0.552735 -0.028106 10 H 0.001523 -0.000048 0.377864 0.616896 -0.053261 -0.007270 11 C -0.000150 0.000565 0.552735 -0.053261 5.092119 0.359541 12 H -0.000044 -0.000002 -0.028106 -0.007270 0.359541 0.577452 13 H 0.000066 -0.000044 -0.033073 0.005616 0.375414 -0.041733 14 C -0.023464 -0.009421 0.552735 -0.053261 -0.047645 0.005481 15 H 0.002416 -0.002095 -0.033073 0.005616 -0.008042 -0.000122 16 H -0.002095 -0.000788 -0.028106 -0.007270 0.005481 -0.000204 13 14 15 16 1 C -0.007680 -0.040094 -0.007680 0.002177 2 H 0.001523 -0.001121 0.001523 -0.000048 3 C -0.023464 -0.021664 -0.000150 0.000565 4 H -0.002095 0.000565 -0.000044 -0.000002 5 H 0.002416 -0.000150 0.000066 -0.000044 6 C -0.000150 0.148981 -0.023464 -0.009421 7 H 0.000066 -0.023464 0.002416 -0.002095 8 H -0.000044 -0.009421 -0.002095 -0.000788 9 C -0.033073 0.552735 -0.033073 -0.028106 10 H 0.005616 -0.053261 0.005616 -0.007270 11 C 0.375414 -0.047645 -0.008042 0.005481 12 H -0.041733 0.005481 -0.000122 -0.000204 13 H 0.575646 -0.008042 0.004802 -0.000122 14 C -0.008042 5.092119 0.375414 0.359541 15 H 0.004802 0.375414 0.575646 -0.041733 16 H -0.000122 0.359541 -0.041733 0.577452 Mulliken charges: 1 1 C -0.045998 2 H 0.114881 3 C -0.329975 4 H 0.144616 5 H 0.150918 6 C -0.329975 7 H 0.150918 8 H 0.144616 9 C -0.045998 10 H 0.114881 11 C -0.329975 12 H 0.144616 13 H 0.150918 14 C -0.329975 15 H 0.150918 16 H 0.144616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068884 3 C -0.034442 6 C -0.034442 9 C 0.068883 11 C -0.034442 14 C -0.034442 Electronic spatial extent (au): = 571.0174 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= -42.3971 YY= -35.5147 ZZ= -36.3868 XY= 0.0000 XZ= -1.6724 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2976 YY= 2.5849 ZZ= 1.7127 XY= 0.0000 XZ= -1.6724 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9704 YYYY= -319.8211 ZZZZ= -91.2779 XXXY= 0.0000 XXXZ= -10.2197 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4167 ZZZY= 0.0000 XXYY= -111.4126 XXZZ= -73.1040 YYZZ= -70.6225 XXYZ= 0.0000 YYXZ= -3.3112 ZZXY= 0.0000 N-N= 2.306365288218D+02 E-N=-1.003407811095D+03 KE= 2.321954812742D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RB3LYP|6-31G(d)|C6H10|CYK13|15-Oct- 2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivit y integral=grid=ultrafine||2-10-1 chair tsopt 6-31G||0,1|C,-1.42967110 9,-0.0002677182,-0.271278383|H,-1.8139065254,-0.000333352,-1.291888570 3|C,-0.9521639478,1.2183771426,0.2466201384|H,-1.3101938533,2.14500871 01,-0.2017977903|H,-0.8247067705,1.2998888329,1.3246668298|C,-0.951695 5422,-1.2187372878,0.2466005131|H,-0.8242069784,-1.3002172511,1.324645 9122|H,-1.3093691339,-2.1454992725,-0.2018322549|C,1.4296533389,0.0002 77566,0.271272978|H,1.8138889012,0.0003432049,1.2918831806|C,0.9516772 21,1.2187471992,-0.2466056837|H,1.3093508028,2.1455091347,0.2018273052 |H,0.8241886851,1.3002273554,-1.3246510455|C,0.9521458512,-1.218367420 8,-0.246625336|H,0.8246888608,-1.2998790746,-1.3246720638|H,1.31017583 95,-2.1449989486,0.2017926902||Version=EM64W-G09RevD.01|State=1-A|HF=- 234.556931|RMSD=6.399e-009|RMSF=1.346e-005|Dipole=-0.0000007,0.,0.|Qua drupole=-3.2146944,1.9217794,1.292915,-0.0009974,1.2075866,0.0002371|P G=C01 [X(C6H10)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 4 minutes 16.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 13:39:49 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-10-1 chair tsopt 6-31G.chk" ------------------------ 2-10-1 chair tsopt 6-31G ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.429671109,-0.0002677182,-0.271278383 H,0,-1.8139065254,-0.000333352,-1.2918885703 C,0,-0.9521639478,1.2183771426,0.2466201384 H,0,-1.3101938533,2.1450087101,-0.2017977903 H,0,-0.8247067705,1.2998888329,1.3246668298 C,0,-0.9516955422,-1.2187372878,0.2466005131 H,0,-0.8242069784,-1.3002172511,1.3246459122 H,0,-1.3093691339,-2.1454992725,-0.2018322549 C,0,1.4296533389,0.000277566,0.271272978 H,0,1.8138889012,0.0003432049,1.2918831806 C,0,0.951677221,1.2187471992,-0.2466056837 H,0,1.3093508028,2.1455091347,0.2018273052 H,0,0.8241886851,1.3002273554,-1.3246510455 C,0,0.9521458512,-1.2183674208,-0.246625336 H,0,0.8246888608,-1.2998790746,-1.3246720638 H,0,1.3101758395,-2.1449989486,0.2017926902 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4076 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4076 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.9667 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.9667 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4076 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4076 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6399 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6399 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9257 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2454 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9632 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 103.6673 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4721 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 102.3953 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 97.7587 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9632 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.2454 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 103.6673 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4721 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 97.7587 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 102.3953 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6399 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6399 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9256 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 103.6673 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 102.3953 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 97.7587 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2454 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9632 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4721 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 103.6673 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 97.7587 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 102.3953 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 117.9632 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.2454 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4722 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.6369 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.5739 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -89.7838 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.5513 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -41.5117 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 65.1306 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -163.574 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -22.6369 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 89.7838 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 41.5117 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.5513 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -65.1306 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.0197 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.5314 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 67.3232 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.5314 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 58.9569 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.1885 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 67.3232 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.1885 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -171.3339 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.0197 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -67.3232 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 177.5314 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -67.3232 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 171.3339 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.1885 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 177.5314 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.1885 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -58.9569 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -89.7838 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 22.6369 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 163.5739 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 65.1305 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.5512 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -41.5117 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 89.7838 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -163.5739 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -22.6369 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -65.1305 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 41.5118 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.5512 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429671 -0.000268 -0.271278 2 1 0 -1.813907 -0.000333 -1.291889 3 6 0 -0.952164 1.218377 0.246620 4 1 0 -1.310194 2.145009 -0.201798 5 1 0 -0.824707 1.299889 1.324667 6 6 0 -0.951696 -1.218737 0.246601 7 1 0 -0.824207 -1.300217 1.324646 8 1 0 -1.309369 -2.145499 -0.201832 9 6 0 1.429653 0.000278 0.271273 10 1 0 1.813889 0.000343 1.291883 11 6 0 0.951677 1.218747 -0.246606 12 1 0 1.309351 2.145509 0.201827 13 1 0 0.824189 1.300227 -1.324651 14 6 0 0.952146 -1.218367 -0.246625 15 1 0 0.824689 -1.299879 -1.324672 16 1 0 1.310176 -2.144999 0.201793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090542 0.000000 3 C 1.407596 2.143564 0.000000 4 H 2.149724 2.458560 1.089913 0.000000 5 H 2.145561 3.084713 1.088611 1.811082 0.000000 6 C 1.407596 2.143564 2.437114 3.412385 2.742596 7 H 2.145561 3.084713 2.742596 3.799447 2.600106 8 H 2.149724 2.458560 3.412385 4.290508 3.799447 9 C 2.910343 3.600577 2.675337 3.511471 2.807270 10 H 3.600577 4.453850 3.198004 4.073152 2.941442 11 C 2.675337 3.198004 1.966693 2.444592 2.372977 12 H 3.511471 4.073152 2.444592 2.650458 2.555395 13 H 2.807270 2.941441 2.372977 2.555395 3.120535 14 C 2.675337 3.198004 3.131679 4.053701 3.459448 15 H 2.807270 2.941442 3.459448 4.205452 4.061809 16 H 3.511471 4.073152 4.053701 5.043153 4.205451 6 7 8 9 10 6 C 0.000000 7 H 1.088611 0.000000 8 H 1.089913 1.811082 0.000000 9 C 2.675337 2.807270 3.511471 0.000000 10 H 3.198004 2.941442 4.073152 1.090542 0.000000 11 C 3.131679 3.459448 4.053701 1.407596 2.143564 12 H 4.053701 4.205451 5.043153 2.149724 2.458560 13 H 3.459448 4.061809 4.205452 2.145561 3.084713 14 C 1.966694 2.372977 2.444592 1.407596 2.143564 15 H 2.372978 3.120536 2.555396 2.145561 3.084713 16 H 2.444592 2.555395 2.650458 2.149724 2.458560 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.088611 1.811082 0.000000 14 C 2.437115 3.412385 2.742596 0.000000 15 H 2.742596 3.799447 2.600106 1.088611 0.000000 16 H 3.412385 4.290508 3.799447 1.089913 1.811083 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 -1.431780 0.000001 0.259865 2 1 0 -1.824143 0.000001 1.277378 3 6 0 -0.949924 -1.218557 -0.254197 4 1 0 -1.311342 -2.145253 0.191360 5 1 0 -0.813858 -1.300053 -1.331192 6 6 0 -0.949923 1.218558 -0.254197 7 1 0 -0.813856 1.300053 -1.331192 8 1 0 -1.311339 2.145255 0.191360 9 6 0 1.431780 -0.000001 -0.259865 10 1 0 1.824144 -0.000001 -1.277378 11 6 0 0.949923 -1.218558 0.254197 12 1 0 1.311339 -2.145255 -0.191360 13 1 0 0.813856 -1.300054 1.331192 14 6 0 0.949924 1.218557 0.254197 15 1 0 0.813858 1.300053 1.331192 16 1 0 1.311342 2.145253 -0.191360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153662 4.0715317 2.4594883 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 230.6365288218 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-10-1 chair tsopt 6-31G.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=19629291. 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) = -234.556931036 A.U. after 1 cycles NFock= 1 Conv=0.12D-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=19575888. 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 8.88D+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= 2.05D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-04 2.62D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 7.11D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.02D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80658 -0.74813 -0.69947 -0.62953 Alpha occ. eigenvalues -- -0.55623 -0.54151 -0.46974 -0.44889 -0.43222 Alpha occ. eigenvalues -- -0.40021 -0.37175 -0.36428 -0.35742 -0.34733 Alpha occ. eigenvalues -- -0.33444 -0.26430 -0.19343 Alpha virt. eigenvalues -- -0.01138 0.06377 0.10946 0.11175 0.13035 Alpha virt. eigenvalues -- 0.14659 0.15209 0.15428 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19790 0.19915 0.22332 0.30412 0.31675 Alpha virt. eigenvalues -- 0.35224 0.35270 0.50258 0.51140 0.51632 Alpha virt. eigenvalues -- 0.52416 0.57506 0.57631 0.60941 0.62537 Alpha virt. eigenvalues -- 0.63423 0.64901 0.66894 0.74353 0.74757 Alpha virt. eigenvalues -- 0.79543 0.80628 0.81021 0.83898 0.85952 Alpha virt. eigenvalues -- 0.86118 0.87830 0.90601 0.93800 0.94160 Alpha virt. eigenvalues -- 0.94218 0.96052 0.97657 1.04779 1.16471 Alpha virt. eigenvalues -- 1.17998 1.22286 1.24523 1.37557 1.39600 Alpha virt. eigenvalues -- 1.40522 1.52899 1.56390 1.58507 1.71469 Alpha virt. eigenvalues -- 1.73394 1.74581 1.80049 1.80942 1.89197 Alpha virt. eigenvalues -- 1.95298 2.01556 2.04000 2.08536 2.08579 Alpha virt. eigenvalues -- 2.09192 2.24205 2.24515 2.26444 2.27471 Alpha virt. eigenvalues -- 2.28742 2.29564 2.31023 2.47270 2.51633 Alpha virt. eigenvalues -- 2.58656 2.59416 2.76199 2.79148 2.81288 Alpha virt. eigenvalues -- 2.84670 4.14444 4.25278 4.26649 4.42194 Alpha virt. eigenvalues -- 4.42287 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832003 0.377864 0.552735 -0.028106 -0.033073 0.552735 2 H 0.377864 0.616896 -0.053261 -0.007270 0.005616 -0.053261 3 C 0.552735 -0.053261 5.092119 0.359541 0.375414 -0.047645 4 H -0.028106 -0.007270 0.359541 0.577452 -0.041733 0.005481 5 H -0.033073 0.005616 0.375414 -0.041733 0.575646 -0.008042 6 C 0.552735 -0.053261 -0.047645 0.005481 -0.008042 5.092119 7 H -0.033073 0.005616 -0.008042 -0.000122 0.004802 0.375414 8 H -0.028106 -0.007270 0.005481 -0.000204 -0.000122 0.359541 9 C -0.055243 -0.000547 -0.040094 0.002177 -0.007680 -0.040094 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001523 -0.001121 11 C -0.040094 -0.001121 0.148981 -0.009421 -0.023464 -0.021664 12 H 0.002177 -0.000048 -0.009421 -0.000788 -0.002095 0.000565 13 H -0.007680 0.001523 -0.023464 -0.002095 0.002416 -0.000150 14 C -0.040094 -0.001121 -0.021664 0.000565 -0.000150 0.148981 15 H -0.007680 0.001523 -0.000150 -0.000044 0.000066 -0.023464 16 H 0.002177 -0.000048 0.000565 -0.000002 -0.000044 -0.009421 7 8 9 10 11 12 1 C -0.033073 -0.028106 -0.055243 -0.000547 -0.040094 0.002177 2 H 0.005616 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008042 0.005481 -0.040094 -0.001121 0.148981 -0.009421 4 H -0.000122 -0.000204 0.002177 -0.000048 -0.009421 -0.000788 5 H 0.004802 -0.000122 -0.007680 0.001523 -0.023464 -0.002095 6 C 0.375414 0.359541 -0.040094 -0.001121 -0.021664 0.000565 7 H 0.575646 -0.041733 -0.007680 0.001523 -0.000150 -0.000044 8 H -0.041733 0.577452 0.002177 -0.000048 0.000565 -0.000002 9 C -0.007680 0.002177 4.832003 0.377864 0.552735 -0.028106 10 H 0.001523 -0.000048 0.377864 0.616896 -0.053261 -0.007270 11 C -0.000150 0.000565 0.552735 -0.053261 5.092119 0.359541 12 H -0.000044 -0.000002 -0.028106 -0.007270 0.359541 0.577452 13 H 0.000066 -0.000044 -0.033073 0.005616 0.375414 -0.041733 14 C -0.023464 -0.009421 0.552735 -0.053261 -0.047645 0.005481 15 H 0.002416 -0.002095 -0.033073 0.005616 -0.008042 -0.000122 16 H -0.002095 -0.000788 -0.028106 -0.007270 0.005481 -0.000204 13 14 15 16 1 C -0.007680 -0.040094 -0.007680 0.002177 2 H 0.001523 -0.001121 0.001523 -0.000048 3 C -0.023464 -0.021664 -0.000150 0.000565 4 H -0.002095 0.000565 -0.000044 -0.000002 5 H 0.002416 -0.000150 0.000066 -0.000044 6 C -0.000150 0.148981 -0.023464 -0.009421 7 H 0.000066 -0.023464 0.002416 -0.002095 8 H -0.000044 -0.009421 -0.002095 -0.000788 9 C -0.033073 0.552735 -0.033073 -0.028106 10 H 0.005616 -0.053261 0.005616 -0.007270 11 C 0.375414 -0.047645 -0.008042 0.005481 12 H -0.041733 0.005481 -0.000122 -0.000204 13 H 0.575646 -0.008042 0.004802 -0.000122 14 C -0.008042 5.092119 0.375414 0.359541 15 H 0.004802 0.375414 0.575646 -0.041733 16 H -0.000122 0.359541 -0.041733 0.577452 Mulliken charges: 1 1 C -0.045998 2 H 0.114881 3 C -0.329975 4 H 0.144616 5 H 0.150918 6 C -0.329975 7 H 0.150918 8 H 0.144616 9 C -0.045998 10 H 0.114881 11 C -0.329975 12 H 0.144616 13 H 0.150918 14 C -0.329975 15 H 0.150918 16 H 0.144616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068883 3 C -0.034442 6 C -0.034442 9 C 0.068883 11 C -0.034442 14 C -0.034442 APT charges: 1 1 C -0.199983 2 H 0.009315 3 C 0.126481 4 H -0.001811 5 H -0.029336 6 C 0.126481 7 H -0.029337 8 H -0.001811 9 C -0.199983 10 H 0.009314 11 C 0.126482 12 H -0.001811 13 H -0.029337 14 C 0.126482 15 H -0.029337 16 H -0.001811 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190668 3 C 0.095334 6 C 0.095334 9 C -0.190668 11 C 0.095334 14 C 0.095334 Electronic spatial extent (au): = 571.0174 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= -42.3971 YY= -35.5147 ZZ= -36.3868 XY= 0.0000 XZ= -1.6724 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2976 YY= 2.5849 ZZ= 1.7127 XY= 0.0000 XZ= -1.6724 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9704 YYYY= -319.8211 ZZZZ= -91.2779 XXXY= 0.0000 XXXZ= -10.2197 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4167 ZZZY= 0.0000 XXYY= -111.4126 XXZZ= -73.1040 YYZZ= -70.6225 XXYZ= 0.0000 YYXZ= -3.3112 ZZXY= 0.0000 N-N= 2.306365288218D+02 E-N=-1.003407811203D+03 KE= 2.321954812954D+02 Exact polarizability: 72.899 0.000 75.881 -6.025 0.000 53.220 Approx polarizability: 136.798 0.000 119.499 -14.540 0.000 78.957 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 --- -569.3084 -0.0010 -0.0007 -0.0006 4.1694 11.2745 Low frequencies --- 13.4271 195.9244 262.6119 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.6116573 1.9339174 0.4009305 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 -- -569.3084 195.9244 262.6112 Red. masses -- 10.4825 2.1498 7.9846 Frc consts -- 2.0018 0.0486 0.3244 IR Inten -- 0.0849 0.8715 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 1 0.00 0.03 0.00 0.00 0.21 0.00 0.15 0.00 0.00 3 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 0.38 0.00 0.08 4 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.04 5 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 6 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 7 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 0.04 8 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.04 9 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.15 0.00 0.00 11 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 12 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.04 13 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 -0.14 -0.04 -0.04 14 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 15 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 16 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.04 4 5 6 A A A Frequencies -- 372.8034 387.6426 439.2926 Red. masses -- 1.9660 4.3098 1.7849 Frc consts -- 0.1610 0.3816 0.2029 IR Inten -- 3.4678 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 2 1 0.34 0.00 0.25 0.00 0.11 0.00 0.15 0.00 0.16 3 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 4 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 5 1 -0.16 0.27 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 6 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 7 1 -0.16 -0.27 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 8 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 9 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 10 1 0.34 0.00 0.25 0.00 -0.11 0.00 -0.15 0.00 -0.16 11 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 12 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 13 1 -0.16 -0.27 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 14 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 15 1 -0.16 0.27 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 16 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 7 8 9 A A A Frequencies -- 488.7478 516.0931 781.1011 Red. masses -- 1.5417 2.7716 1.3907 Frc consts -- 0.2170 0.4349 0.4999 IR Inten -- 1.4019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 1 0.39 0.00 0.09 0.58 0.00 0.12 0.47 0.00 0.17 3 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 4 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.02 0.16 5 1 -0.20 -0.25 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 6 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 7 1 -0.20 0.25 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 8 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.02 0.16 9 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 10 1 0.39 0.00 0.09 -0.58 0.00 -0.12 -0.47 0.00 -0.17 11 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 12 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.02 -0.16 13 1 -0.20 0.25 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 14 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 15 1 -0.20 -0.25 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 16 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.02 -0.16 10 11 12 A A A Frequencies -- 791.2771 829.0625 884.0822 Red. masses -- 1.7370 1.1711 1.1203 Frc consts -- 0.6408 0.4743 0.5159 IR Inten -- 168.5344 0.0000 30.1647 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 2 1 -0.40 0.00 -0.19 0.00 -0.07 0.00 0.00 0.17 0.00 3 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 4 1 -0.33 0.03 -0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 5 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 6 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 7 1 0.11 -0.04 0.02 0.27 -0.21 0.07 0.10 0.12 0.01 8 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 9 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 10 1 -0.40 0.00 -0.19 0.00 0.07 0.00 0.00 0.17 0.00 11 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 12 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 13 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 14 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 15 1 0.11 0.04 0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 16 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 13 14 15 A A A Frequencies -- 940.8982 988.9359 989.7995 Red. masses -- 1.2564 1.6924 1.1751 Frc consts -- 0.6553 0.9752 0.6783 IR Inten -- 1.0596 0.0000 18.9822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 2 1 0.00 0.19 0.00 -0.32 0.00 -0.16 0.43 0.00 0.14 3 6 -0.01 0.00 0.07 -0.02 0.10 -0.03 -0.01 -0.04 0.03 4 1 0.19 -0.19 -0.16 0.25 0.15 0.27 -0.19 -0.07 -0.18 5 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 6 6 0.01 0.00 -0.07 -0.02 -0.10 -0.03 -0.01 0.04 0.03 7 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 8 1 -0.19 -0.19 0.16 0.25 -0.15 0.27 -0.19 0.07 -0.18 9 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 10 1 0.00 0.19 0.00 0.32 0.00 0.16 0.43 0.00 0.14 11 6 0.01 0.00 -0.07 0.02 0.10 0.03 -0.01 0.04 0.03 12 1 -0.19 -0.19 0.16 -0.25 0.15 -0.27 -0.19 0.07 -0.18 13 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 14 6 -0.01 0.00 0.07 0.02 -0.10 0.03 -0.01 -0.04 0.03 15 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 16 1 0.19 -0.19 -0.16 -0.25 -0.15 -0.27 -0.19 -0.07 -0.18 16 17 18 A A A Frequencies -- 1001.5310 1036.5879 1053.6397 Red. masses -- 1.0381 1.6607 1.2768 Frc consts -- 0.6135 1.0513 0.8351 IR Inten -- 0.0000 0.2614 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 2 1 0.00 -0.28 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 4 1 -0.26 0.16 0.08 0.33 -0.30 -0.12 -0.38 0.24 0.05 5 1 0.24 -0.23 0.03 0.07 0.04 -0.02 -0.19 -0.01 -0.02 6 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 7 1 -0.24 -0.23 -0.03 0.07 -0.04 -0.02 -0.19 0.01 -0.02 8 1 0.26 0.16 -0.08 0.33 0.30 -0.12 -0.38 -0.24 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 10 1 0.00 0.28 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 12 1 -0.26 -0.16 0.08 0.33 0.30 -0.12 0.38 0.24 -0.05 13 1 0.24 0.23 0.03 0.07 -0.04 -0.02 0.19 -0.01 0.02 14 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 15 1 -0.24 0.23 -0.03 0.07 0.04 -0.02 0.19 0.01 0.02 16 1 0.26 -0.16 -0.08 0.33 -0.30 -0.12 0.38 -0.24 -0.05 19 20 21 A A A Frequencies -- 1055.9726 1127.5049 1127.8256 Red. masses -- 1.0476 1.2301 1.2075 Frc consts -- 0.6882 0.9213 0.9050 IR Inten -- 1.5430 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 2 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 3 6 0.01 0.01 0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 4 1 -0.20 0.09 0.02 -0.34 0.08 -0.08 0.08 -0.04 -0.01 5 1 0.40 -0.12 0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 6 6 -0.01 0.01 -0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.05 7 1 -0.40 -0.12 -0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 8 1 0.20 0.09 -0.02 0.34 0.08 0.08 0.08 0.04 -0.01 9 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 10 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 11 6 -0.01 0.01 -0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 12 1 0.20 0.09 -0.02 -0.34 -0.08 -0.08 -0.08 -0.04 0.01 13 1 -0.40 -0.12 -0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 14 6 0.01 0.01 0.02 -0.06 0.02 -0.02 -0.03 0.03 0.05 15 1 0.40 -0.12 0.09 0.33 -0.06 0.04 0.43 0.02 0.12 16 1 -0.20 0.09 0.02 0.34 -0.08 0.08 -0.08 0.04 0.01 22 23 24 A A A Frequencies -- 1160.0846 1259.5245 1271.6728 Red. masses -- 1.3772 1.4138 1.8658 Frc consts -- 1.0920 1.3215 1.7778 IR Inten -- 0.5210 1.4957 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 2 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 3 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 4 1 0.18 0.06 0.15 0.09 -0.07 -0.03 -0.13 0.08 0.03 5 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 6 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 7 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 8 1 0.18 -0.06 0.15 -0.09 -0.07 0.03 -0.13 -0.08 0.03 9 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 10 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 11 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 12 1 0.18 -0.06 0.15 -0.09 -0.07 0.03 0.13 0.08 -0.03 13 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 14 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 15 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 16 1 0.18 0.06 0.15 0.09 -0.07 -0.03 0.13 -0.08 -0.03 25 26 27 A A A Frequencies -- 1296.7235 1301.5667 1439.4391 Red. masses -- 1.2903 2.0195 1.4151 Frc consts -- 1.2783 2.0157 1.7276 IR Inten -- 0.0000 1.6796 0.5764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.61 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 3 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 4 1 0.05 0.02 0.05 -0.22 0.07 -0.04 0.10 -0.20 -0.24 5 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 6 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 7 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 8 1 -0.05 0.02 -0.05 -0.22 -0.07 -0.04 -0.10 -0.20 0.24 9 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.61 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 11 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 12 1 0.05 -0.02 0.05 -0.22 -0.07 -0.04 -0.10 -0.20 0.24 13 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 14 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 15 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 16 1 -0.05 -0.02 -0.05 -0.22 0.07 -0.04 0.10 -0.20 -0.24 28 29 30 A A A Frequencies -- 1472.9622 1549.9101 1550.8853 Red. masses -- 1.2319 1.2584 1.2355 Frc consts -- 1.5748 1.7811 1.7509 IR Inten -- 0.0000 7.3429 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 2 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 3 6 -0.01 0.00 -0.02 -0.01 0.06 0.03 0.01 -0.06 -0.03 4 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 5 1 0.10 0.26 -0.01 -0.09 -0.32 0.05 0.09 0.32 -0.05 6 6 0.01 0.00 0.02 -0.01 -0.06 0.03 0.01 0.06 -0.03 7 1 -0.10 0.26 0.01 -0.09 0.32 0.05 0.09 -0.32 -0.05 8 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 9 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 11 6 -0.01 0.00 -0.02 -0.01 -0.06 0.03 -0.01 -0.06 0.03 12 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 13 1 0.10 -0.26 -0.01 -0.09 0.32 0.05 -0.09 0.32 0.05 14 6 0.01 0.00 0.02 -0.01 0.06 0.03 -0.01 0.06 0.03 15 1 -0.10 -0.26 0.01 -0.09 -0.32 0.05 -0.09 -0.32 0.05 16 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 31 32 33 A A A Frequencies -- 1556.6127 1609.3505 3127.1811 Red. masses -- 1.6034 2.9031 1.0584 Frc consts -- 2.2891 4.4302 6.0984 IR Inten -- 0.0016 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.21 0.00 0.00 0.32 0.00 0.00 0.00 0.00 3 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 -0.03 -0.02 4 1 0.01 0.07 0.29 0.03 -0.01 -0.22 0.11 0.30 -0.16 5 1 0.11 0.34 -0.04 -0.04 -0.31 0.07 -0.05 0.02 0.34 6 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 7 1 -0.11 0.34 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.34 8 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 -0.11 0.30 0.16 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.21 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 11 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 12 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 0.11 -0.30 -0.16 13 1 -0.11 0.34 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.34 14 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 15 1 0.11 0.34 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.34 16 1 0.01 0.07 0.29 -0.03 0.01 0.22 -0.11 -0.30 0.16 34 35 36 A A A Frequencies -- 3128.1288 3131.4031 3131.8524 Red. masses -- 1.0587 1.0574 1.0604 Frc consts -- 6.1037 6.1087 6.1283 IR Inten -- 25.3242 53.0084 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 2 1 0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 0.29 3 6 0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 4 1 -0.12 -0.31 0.16 -0.11 -0.29 0.15 0.11 0.29 -0.15 5 1 0.05 -0.01 -0.29 0.05 -0.02 -0.35 -0.05 0.01 0.28 6 6 0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 7 1 0.05 0.01 -0.29 -0.05 -0.02 0.35 -0.05 -0.01 0.28 8 1 -0.12 0.31 0.16 0.11 -0.29 -0.15 0.11 -0.29 -0.15 9 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 10 1 0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 -0.29 11 6 0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 12 1 -0.12 0.31 0.16 0.11 -0.29 -0.15 -0.11 0.29 0.15 13 1 0.05 0.01 -0.29 -0.05 -0.02 0.35 0.05 0.01 -0.28 14 6 0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 15 1 0.05 -0.01 -0.29 0.05 -0.02 -0.35 0.05 -0.01 -0.28 16 1 -0.12 -0.31 0.16 -0.11 -0.29 0.15 -0.11 -0.29 0.15 37 38 39 A A A Frequencies -- 3142.6813 3143.9547 3195.4568 Red. masses -- 1.0884 1.0858 1.1148 Frc consts -- 6.3335 6.3234 6.7067 IR Inten -- 21.8140 0.0000 11.1933 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 4 1 -0.01 -0.04 0.02 -0.03 -0.08 0.04 -0.12 -0.30 0.14 5 1 0.03 -0.01 -0.19 0.03 -0.02 -0.23 -0.05 0.03 0.34 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 0.03 0.01 -0.19 0.03 0.02 -0.23 0.05 0.03 -0.34 8 1 -0.01 0.04 0.02 -0.03 0.08 0.04 0.12 -0.30 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.01 0.04 0.02 0.03 -0.08 -0.04 0.12 -0.30 -0.14 13 1 0.03 0.01 -0.19 -0.03 -0.02 0.23 0.05 0.03 -0.34 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.03 -0.01 -0.19 -0.03 0.02 0.23 -0.05 0.03 0.34 16 1 -0.01 -0.04 0.02 0.03 0.08 -0.04 -0.12 -0.30 0.14 40 41 42 A A A Frequencies -- 3198.7570 3199.6251 3201.8150 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7178 6.7186 6.7165 IR Inten -- 0.0000 0.0000 62.0964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 4 1 0.11 0.30 -0.14 0.11 0.29 -0.14 -0.11 -0.28 0.13 5 1 0.05 -0.03 -0.34 0.05 -0.03 -0.36 -0.05 0.03 0.35 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.05 0.03 -0.34 -0.05 -0.03 0.36 -0.05 -0.03 0.35 8 1 0.11 -0.30 -0.14 -0.11 0.29 0.14 -0.11 0.28 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 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.11 0.30 0.14 0.11 -0.29 -0.14 -0.11 0.28 0.13 13 1 -0.05 -0.03 0.34 0.05 0.03 -0.36 -0.05 -0.03 0.35 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.05 0.03 0.34 -0.05 0.03 0.36 -0.05 0.03 0.35 16 1 -0.11 -0.30 0.14 -0.11 -0.29 0.14 -0.11 -0.28 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.68878 443.25854 733.78726 X 0.99990 0.00000 -0.01411 Y 0.00000 1.00000 0.00000 Z 0.01411 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21670 0.19540 0.11804 Rotational constants (GHZ): 4.51537 4.07153 2.45949 1 imaginary frequencies ignored. Zero-point vibrational energy 372881.5 (Joules/Mol) 89.12082 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 281.89 377.84 536.38 557.73 632.04 (Kelvin) 703.20 742.54 1123.83 1138.47 1192.83 1272.00 1353.74 1422.86 1424.10 1440.98 1491.42 1515.95 1519.31 1622.23 1622.69 1669.10 1812.17 1829.65 1865.69 1872.66 2071.03 2119.26 2229.97 2231.38 2239.62 2315.49 4499.31 4500.67 4505.39 4506.03 4521.61 4523.44 4597.54 4602.29 4603.54 4606.69 Zero-point correction= 0.142023 (Hartree/Particle) Thermal correction to Energy= 0.147951 Thermal correction to Enthalpy= 0.148896 Thermal correction to Gibbs Free Energy= 0.113130 Sum of electronic and zero-point Energies= -234.414908 Sum of electronic and thermal Energies= -234.408980 Sum of electronic and thermal Enthalpies= -234.408035 Sum of electronic and thermal Free Energies= -234.443801 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.841 23.290 75.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.366 Vibrational 91.064 17.329 9.779 Vibration 1 0.636 1.846 2.171 Vibration 2 0.670 1.741 1.644 Vibration 3 0.744 1.528 1.068 Vibration 4 0.756 1.497 1.009 Vibration 5 0.799 1.385 0.829 Vibration 6 0.845 1.275 0.687 Vibration 7 0.871 1.214 0.619 Q Log10(Q) Ln(Q) Total Bot 0.919897D-52 -52.036261 -119.817919 Total V=0 0.194839D+14 13.289676 30.600609 Vib (Bot) 0.243849D-64 -64.612879 -148.776653 Vib (Bot) 1 0.101929D+01 0.008296 0.019103 Vib (Bot) 2 0.738663D+00 -0.131553 -0.302913 Vib (Bot) 3 0.487415D+00 -0.312101 -0.718640 Vib (Bot) 4 0.463916D+00 -0.333561 -0.768053 Vib (Bot) 5 0.393743D+00 -0.404787 -0.932057 Vib (Bot) 6 0.339617D+00 -0.469011 -1.079937 Vib (Bot) 7 0.313880D+00 -0.503236 -1.158744 Vib (V=0) 0.516485D+01 0.713057 1.641875 Vib (V=0) 1 0.163532D+01 0.213602 0.491837 Vib (V=0) 2 0.139198D+01 0.143632 0.330725 Vib (V=0) 3 0.119826D+01 0.078553 0.180874 Vib (V=0) 4 0.118207D+01 0.072643 0.167266 Vib (V=0) 5 0.113642D+01 0.055540 0.127885 Vib (V=0) 6 0.110443D+01 0.043140 0.099332 Vib (V=0) 7 0.109036D+01 0.037568 0.086505 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129069D+06 5.110821 11.768100 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018332 -0.000000040 -0.000036406 2 1 0.000003506 0.000000002 0.000010747 3 6 0.000001791 0.000029258 0.000017890 4 1 0.000002146 -0.000006692 0.000000784 5 1 -0.000002625 -0.000000501 -0.000006982 6 6 0.000001789 -0.000029236 0.000017899 7 1 -0.000002620 0.000000498 -0.000006998 8 1 0.000002144 0.000006703 0.000000779 9 6 0.000018178 -0.000000005 0.000036411 10 1 -0.000003524 0.000000004 -0.000010796 11 6 -0.000001696 0.000029167 -0.000017834 12 1 -0.000002151 -0.000006719 -0.000000807 13 1 0.000002617 -0.000000492 0.000006979 14 6 -0.000001655 -0.000029136 -0.000017858 15 1 0.000002593 0.000000480 0.000006994 16 1 -0.000002161 0.000006708 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036411 RMS 0.000013462 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026060 RMS 0.000006285 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 --- -0.04060 0.00463 0.00738 0.00934 0.01137 Eigenvalues --- 0.01541 0.02392 0.02546 0.03878 0.04041 Eigenvalues --- 0.04292 0.04575 0.05224 0.05369 0.05469 Eigenvalues --- 0.05721 0.05798 0.05827 0.06036 0.07169 Eigenvalues --- 0.07335 0.07571 0.08818 0.10552 0.11477 Eigenvalues --- 0.13857 0.15115 0.15280 0.34218 0.34784 Eigenvalues --- 0.34927 0.35038 0.35121 0.35210 0.35257 Eigenvalues --- 0.35511 0.35565 0.35667 0.35865 0.41648 Eigenvalues --- 0.45010 0.47019 Eigenvectors required to have negative eigenvalues: R9 R6 R11 R12 R3 1 0.56569 -0.56569 0.11366 -0.11366 -0.11366 R2 D4 D11 D35 D42 1 0.11366 0.10804 0.10804 0.10804 0.10804 Angle between quadratic step and forces= 64.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R2 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R3 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R4 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R5 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R6 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R7 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R8 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R9 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R10 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R11 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R12 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R13 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R14 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R15 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R16 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 A1 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A2 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A3 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A4 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A6 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A7 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A8 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A9 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A10 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A11 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A12 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A13 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A14 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A15 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A16 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A17 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A18 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A19 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A20 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A21 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A22 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A23 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A24 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A25 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A26 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A27 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A28 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A29 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A30 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 D1 0.39509 0.00000 0.00000 -0.00008 -0.00008 0.39501 D2 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D3 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D4 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D5 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72444 D6 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D7 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D8 -0.39509 0.00000 0.00000 0.00008 0.00008 -0.39501 D9 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D10 0.72452 0.00000 0.00000 -0.00007 -0.00007 0.72444 D11 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 D12 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D13 -0.94282 0.00000 0.00000 -0.00002 -0.00002 -0.94284 D14 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D15 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D16 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D17 1.02899 0.00000 0.00000 0.00003 0.00003 1.02903 D18 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98067 D19 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D20 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98067 D21 -2.99034 0.00000 0.00000 -0.00002 -0.00002 -2.99036 D22 0.94282 0.00000 0.00000 0.00002 0.00002 0.94284 D23 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17499 D24 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D25 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17499 D26 2.99034 0.00000 0.00000 0.00002 0.00002 2.99036 D27 0.98067 0.00000 0.00000 -0.00001 -0.00001 0.98067 D28 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D29 0.98067 0.00000 0.00000 -0.00001 -0.00001 0.98067 D30 -1.02899 0.00000 0.00000 -0.00003 -0.00003 -1.02903 D31 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D32 0.39509 0.00000 0.00000 -0.00008 -0.00008 0.39501 D33 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D34 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D35 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D36 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72444 D37 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D38 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D39 -0.39509 0.00000 0.00000 0.00008 0.00008 -0.39501 D40 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D41 0.72452 0.00000 0.00000 -0.00008 -0.00008 0.72444 D42 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000090 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-5.065944D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4076 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9667 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9667 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4076 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6399 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6399 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9257 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2454 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9632 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6673 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4721 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.3953 -DE/DX = 0.0 ! ! A9 A(5,3,11) 97.7587 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9632 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2454 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6673 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4721 -DE/DX = 0.0 ! ! A14 A(7,6,14) 97.7587 -DE/DX = 0.0 ! ! A15 A(8,6,14) 102.3953 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6399 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6399 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9256 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.6673 -DE/DX = 0.0 ! ! A20 A(3,11,12) 102.3953 -DE/DX = 0.0 ! ! A21 A(3,11,13) 97.7587 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2454 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9632 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4721 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.6673 -DE/DX = 0.0 ! ! A26 A(6,14,15) 97.7587 -DE/DX = 0.0 ! ! A27 A(6,14,16) 102.3953 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9632 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2454 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4722 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6369 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.5739 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7838 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5513 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.5117 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 65.1306 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.574 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.6369 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 89.7838 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.5117 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5513 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -65.1306 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.0197 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.5314 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 67.3232 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.5314 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 58.9569 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.1885 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 67.3232 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.1885 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -171.3339 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.0197 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -67.3232 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.5314 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -67.3232 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 171.3339 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1885 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.5314 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1885 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -58.9569 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -89.7838 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6369 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.5739 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 65.1305 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5512 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.5117 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 89.7838 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.5739 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6369 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -65.1305 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.5118 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 13:42:44 2015.