Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4912. 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 05-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tu torial\Boat TS optimisation\boat-activation-E.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity genchk --------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=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=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- bnbvjmjh -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37138 -1.17535 1.11157 C 0.37138 0.17959 1.43059 C -0.69068 1.02093 1.11119 C -0.69068 1.02093 -1.11119 C 0.37138 0.17959 -1.43059 C 0.37138 -1.17535 -1.11157 H 1.24389 -1.78265 1.33349 H 1.33795 0.64703 1.6208 H 1.33795 0.64703 -1.6208 H -0.56981 -1.71691 -1.1133 H 1.24389 -1.78265 -1.33349 H -0.56981 -1.71691 1.1133 H -0.6249 2.08195 1.3331 H -1.69963 0.61951 1.11315 H -1.69963 0.61951 -1.11315 H -0.6249 2.08195 -1.3331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.392 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2231 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0859 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3921 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2224 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.086 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0859 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3921 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0859 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.086 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.392 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.086 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.2488 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8352 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 119.0187 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.7914 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.0911 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.655 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.3922 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.2104 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.2091 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.2643 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.8281 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 119.0161 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.791 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.1036 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6509 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.2643 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.1036 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.791 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 119.0161 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.8281 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6509 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.3922 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.2091 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.2104 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.2488 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.0911 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.7914 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 119.0187 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.8352 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.655 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.6258 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.6145 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.7766 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.5363 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -32.987 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.7726 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9163 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8394 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8394 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.2443 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9163 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.2443 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.6336 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.7916 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 33.0025 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.6071 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.551 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.7569 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9192 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8379 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8379 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.2429 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9192 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.2429 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.6336 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.6071 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -33.0025 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.7569 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.7916 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.551 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.6258 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 32.987 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.7766 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.6145 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.7726 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.5363 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371381 -1.175345 1.111574 2 6 0 0.371381 0.179593 1.430590 3 6 0 -0.690680 1.020929 1.111189 4 6 0 -0.690680 1.020929 -1.111189 5 6 0 0.371381 0.179593 -1.430590 6 6 0 0.371381 -1.175345 -1.111574 7 1 0 1.243890 -1.782645 1.333491 8 1 0 1.337954 0.647032 1.620795 9 1 0 1.337954 0.647032 -1.620795 10 1 0 -0.569808 -1.716909 -1.113301 11 1 0 1.243890 -1.782645 -1.333491 12 1 0 -0.569808 -1.716909 1.113301 13 1 0 -0.624904 2.081952 1.333099 14 1 0 -1.699632 0.619510 1.113153 15 1 0 -1.699632 0.619510 -1.113153 16 1 0 -0.624904 2.081952 -1.333099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391987 0.000000 3 C 2.439589 1.392062 0.000000 4 C 3.300344 2.880357 2.222378 0.000000 5 C 2.880703 2.861179 2.880357 1.392062 0.000000 6 C 2.223148 2.880703 3.300344 2.439589 1.391987 7 H 1.085971 2.149669 3.413504 4.192737 3.500255 8 H 2.124766 1.090386 2.124818 3.423287 3.234766 9 H 3.423619 3.234766 3.423287 2.124818 1.090386 10 H 2.475722 3.309673 3.529692 2.740505 2.140847 11 H 2.666163 3.500255 4.192737 3.413504 2.149669 12 H 1.085878 2.140847 2.740505 3.529692 3.309673 13 H 3.413450 2.149665 1.085974 2.665453 3.499933 14 H 2.740548 2.140885 1.085876 2.475241 3.309569 15 H 3.529874 3.309569 2.475241 1.085876 2.140885 16 H 4.192731 3.499933 2.665453 1.085974 2.149665 6 7 8 9 10 6 C 0.000000 7 H 2.666163 0.000000 8 H 3.423619 2.448413 0.000000 9 H 2.124766 3.826223 3.241591 0.000000 10 H 1.085878 3.046410 4.086937 3.079825 0.000000 11 H 1.085971 2.666981 3.826223 2.448413 1.828197 12 H 2.475722 1.828197 3.079825 4.086937 2.226602 13 H 4.192731 4.292727 2.448382 3.825872 4.518767 14 H 3.529874 3.805683 3.079836 4.086828 3.419423 15 H 2.740548 4.518931 4.086828 3.079836 2.595257 16 H 3.413450 5.053534 3.825872 2.448382 3.805613 11 12 13 14 15 11 H 0.000000 12 H 3.046410 0.000000 13 H 5.053534 3.805613 0.000000 14 H 4.518931 2.595257 1.828156 0.000000 15 H 3.805683 3.419423 3.045969 2.226306 0.000000 16 H 4.292727 4.518767 2.666198 3.045969 1.828156 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371381 1.175345 1.111574 2 6 0 -0.371381 -0.179593 1.430590 3 6 0 0.690680 -1.020929 1.111189 4 6 0 0.690680 -1.020929 -1.111189 5 6 0 -0.371381 -0.179593 -1.430590 6 6 0 -0.371381 1.175345 -1.111574 7 1 0 -1.243890 1.782645 1.333491 8 1 0 -1.337954 -0.647032 1.620795 9 1 0 -1.337954 -0.647032 -1.620795 10 1 0 0.569808 1.716909 -1.113301 11 1 0 -1.243890 1.782645 -1.333491 12 1 0 0.569808 1.716909 1.113301 13 1 0 0.624904 -2.081952 1.333099 14 1 0 1.699632 -0.619510 1.113153 15 1 0 1.699632 -0.619510 -1.113153 16 1 0 0.624904 -2.081952 -1.333099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4448534 3.5394550 2.2699140 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 224.9133725530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.10D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543048837 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 9.13D-02 1.09D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.43D-02 5.22D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 3.20D-04 2.96D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.95D-06 2.09D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 6.09D-09 1.07D-05. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 7.22D-12 3.71D-07. 7 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 6.94D-15 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 151 with 27 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 -- -10.18410 -10.18410 -10.18407 -10.18407 -10.17268 Alpha occ. eigenvalues -- -10.17266 -0.79522 -0.75827 -0.68381 -0.63948 Alpha occ. eigenvalues -- -0.56237 -0.52599 -0.47623 -0.44994 -0.43532 Alpha occ. eigenvalues -- -0.39966 -0.37917 -0.36702 -0.35515 -0.34001 Alpha occ. eigenvalues -- -0.33454 -0.22626 -0.21424 Alpha virt. eigenvalues -- 0.00374 0.00547 0.09690 0.11593 0.12966 Alpha virt. eigenvalues -- 0.13421 0.14002 0.17786 0.18802 0.19109 Alpha virt. eigenvalues -- 0.19582 0.23219 0.23514 0.26974 0.32983 Alpha virt. eigenvalues -- 0.36242 0.40895 0.48471 0.49936 0.54585 Alpha virt. eigenvalues -- 0.55068 0.55748 0.58276 0.60878 0.61926 Alpha virt. eigenvalues -- 0.64571 0.64837 0.67060 0.70338 0.72622 Alpha virt. eigenvalues -- 0.78407 0.79608 0.84107 0.85476 0.87206 Alpha virt. eigenvalues -- 0.87747 0.88295 0.90239 0.91206 0.92714 Alpha virt. eigenvalues -- 0.94339 0.95550 0.98160 1.01892 1.08692 Alpha virt. eigenvalues -- 1.13477 1.21657 1.21753 1.28216 1.42505 Alpha virt. eigenvalues -- 1.52591 1.53034 1.53046 1.60190 1.64285 Alpha virt. eigenvalues -- 1.73609 1.78695 1.80912 1.86754 1.89281 Alpha virt. eigenvalues -- 1.96422 2.01699 2.05073 2.05551 2.06460 Alpha virt. eigenvalues -- 2.06752 2.13273 2.18433 2.25852 2.26397 Alpha virt. eigenvalues -- 2.30006 2.31553 2.35717 2.51202 2.52264 Alpha virt. eigenvalues -- 2.56674 2.58047 2.76164 2.81271 2.85588 Alpha virt. eigenvalues -- 2.89736 4.11803 4.27041 4.29067 4.38678 Alpha virt. eigenvalues -- 4.42727 4.53594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091518 0.567422 -0.042637 -0.020876 -0.022401 0.106093 2 C 0.567422 4.717870 0.567199 -0.022419 -0.040179 -0.022401 3 C -0.042637 0.567199 5.091577 0.106391 -0.022419 -0.020876 4 C -0.020876 -0.022419 0.106391 5.091577 0.567199 -0.042637 5 C -0.022401 -0.040179 -0.022419 0.567199 4.717870 0.567422 6 C 0.106093 -0.022401 -0.020876 -0.042637 0.567422 5.091518 7 H 0.365035 -0.025846 0.005211 0.000200 0.000355 -0.006839 8 H -0.054304 0.377022 -0.054311 0.000340 -0.001073 0.000339 9 H 0.000339 -0.001073 0.000340 -0.054311 0.377022 -0.054304 10 H -0.012609 -0.001324 0.001160 -0.009086 -0.035435 0.370490 11 H -0.006839 0.000355 0.000200 0.005211 -0.025846 0.365035 12 H 0.370490 -0.035435 -0.009086 0.001160 -0.001324 -0.012609 13 H 0.005211 -0.025848 0.365039 -0.006862 0.000356 0.000200 14 H -0.009085 -0.035427 0.370483 -0.012643 -0.001323 0.001161 15 H 0.001161 -0.001323 -0.012643 0.370483 -0.035427 -0.009085 16 H 0.000200 0.000356 -0.006862 0.365039 -0.025848 0.005211 7 8 9 10 11 12 1 C 0.365035 -0.054304 0.000339 -0.012609 -0.006839 0.370490 2 C -0.025846 0.377022 -0.001073 -0.001324 0.000355 -0.035435 3 C 0.005211 -0.054311 0.000340 0.001160 0.000200 -0.009086 4 C 0.000200 0.000340 -0.054311 -0.009086 0.005211 0.001160 5 C 0.000355 -0.001073 0.377022 -0.035435 -0.025846 -0.001324 6 C -0.006839 0.000339 -0.054304 0.370490 0.365035 -0.012609 7 H 0.567001 -0.007033 0.000052 0.000815 -0.001385 -0.041565 8 H -0.007033 0.617644 -0.000304 -0.000049 0.000052 0.005771 9 H 0.000052 -0.000304 0.617644 0.005771 -0.007033 -0.000049 10 H 0.000815 -0.000049 0.005771 0.575302 -0.041565 -0.003674 11 H -0.001385 0.000052 -0.007033 -0.041565 0.567001 0.000815 12 H -0.041565 0.005771 -0.000049 -0.003674 0.000815 0.575302 13 H -0.000209 -0.007033 0.000052 -0.000007 -0.000001 -0.000050 14 H -0.000050 0.005771 -0.000049 -0.000165 -0.000007 0.005083 15 H -0.000007 -0.000049 0.005771 0.005083 -0.000050 -0.000165 16 H -0.000001 0.000052 -0.007033 -0.000050 -0.000209 -0.000007 13 14 15 16 1 C 0.005211 -0.009085 0.001161 0.000200 2 C -0.025848 -0.035427 -0.001323 0.000356 3 C 0.365039 0.370483 -0.012643 -0.006862 4 C -0.006862 -0.012643 0.370483 0.365039 5 C 0.000356 -0.001323 -0.035427 -0.025848 6 C 0.000200 0.001161 -0.009085 0.005211 7 H -0.000209 -0.000050 -0.000007 -0.000001 8 H -0.007033 0.005771 -0.000049 0.000052 9 H 0.000052 -0.000049 0.005771 -0.007033 10 H -0.000007 -0.000165 0.005083 -0.000050 11 H -0.000001 -0.000007 -0.000050 -0.000209 12 H -0.000050 0.005083 -0.000165 -0.000007 13 H 0.566996 -0.041557 0.000818 -0.001391 14 H -0.041557 0.575304 -0.003683 0.000818 15 H 0.000818 -0.003683 0.575304 -0.041557 16 H -0.001391 0.000818 -0.041557 0.566996 Mulliken charges: 1 1 C -0.338717 2 C -0.018948 3 C -0.338766 4 C -0.338766 5 C -0.018948 6 C -0.338717 7 H 0.144268 8 H 0.117164 9 H 0.117164 10 H 0.145343 11 H 0.144268 12 H 0.145343 13 H 0.144286 14 H 0.145370 15 H 0.145370 16 H 0.144286 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049106 2 C 0.098216 3 C -0.049110 4 C -0.049110 5 C 0.098216 6 C -0.049106 APT charges: 1 1 C -0.873475 2 C -0.427085 3 C -0.873573 4 C -0.873573 5 C -0.427085 6 C -0.873475 7 H 0.507472 8 H 0.405770 9 H 0.405770 10 H 0.376705 11 H 0.507472 12 H 0.376705 13 H 0.507462 14 H 0.376724 15 H 0.376724 16 H 0.507462 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010702 2 C -0.021315 3 C 0.010613 4 C 0.010613 5 C -0.021315 6 C 0.010702 Electronic spatial extent (au): = 607.4064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0485 Y= 0.0229 Z= 0.0000 Tot= 0.0537 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5879 YY= -35.5734 ZZ= -42.4442 XY= -0.0089 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2806 YY= 2.2951 ZZ= -4.5757 XY= -0.0089 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0704 YYY= -1.5746 ZZZ= 0.0000 XYY= -0.4090 XXY= 1.4110 XXZ= 0.0000 XZZ= -2.3703 YZZ= -1.1470 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.4060 YYYY= -277.4480 ZZZZ= -439.0970 XXXY= 44.8253 XXXZ= 0.0000 YYYX= 42.9327 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.0124 XXZZ= -87.1096 YYZZ= -112.2185 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.8470 N-N= 2.249133725530D+02 E-N=-9.919833706804D+02 KE= 2.321821084674D+02 Symmetry A' KE= 1.160614159187D+02 Symmetry A" KE= 1.161206925487D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.740 -23.353 129.784 0.000 0.000 125.884 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 0.000048891 0.000253232 -0.000912748 2 6 -0.000040250 -0.000031818 0.000509101 3 6 0.000219055 -0.000079963 -0.000873897 4 6 0.000219055 -0.000079963 0.000873897 5 6 -0.000040250 -0.000031818 -0.000509101 6 6 0.000048891 0.000253232 0.000912748 7 1 0.000380569 -0.000416664 0.000184058 8 1 0.000437191 0.000192025 -0.000079447 9 1 0.000437191 0.000192025 0.000079447 10 1 -0.000404536 -0.000395302 -0.000158790 11 1 0.000380569 -0.000416664 -0.000184058 12 1 -0.000404536 -0.000395302 0.000158790 13 1 -0.000086055 0.000556397 0.000184023 14 1 -0.000554864 -0.000077907 0.000128047 15 1 -0.000554864 -0.000077907 -0.000128047 16 1 -0.000086055 0.000556397 -0.000184023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912748 RMS 0.000386893 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000615074 RMS 0.000236351 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 --- -0.03604 0.00228 0.00742 0.00789 0.01297 Eigenvalues --- 0.01454 0.02338 0.02458 0.02950 0.03060 Eigenvalues --- 0.03743 0.03815 0.04087 0.04796 0.05209 Eigenvalues --- 0.05321 0.05443 0.05477 0.05601 0.05821 Eigenvalues --- 0.06446 0.06937 0.07483 0.10452 0.10775 Eigenvalues --- 0.12149 0.13036 0.17734 0.34857 0.35099 Eigenvalues --- 0.35768 0.35908 0.36094 0.36292 0.36322 Eigenvalues --- 0.36366 0.36389 0.36602 0.38135 0.43522 Eigenvalues --- 0.43805 0.51860 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D41 D34 1 -0.57923 0.57528 -0.11779 0.11779 0.11744 D21 D5 D38 D33 D18 1 -0.11744 -0.11628 0.11628 0.11459 -0.11459 RFO step: Lambda0=9.362181325D-09 Lambda=-5.99631160D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00489646 RMS(Int)= 0.00002924 Iteration 2 RMS(Cart)= 0.00002118 RMS(Int)= 0.00001983 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001983 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63047 0.00059 0.00000 0.00238 0.00238 2.63286 R2 4.20114 -0.00036 0.00000 -0.03368 -0.03368 4.16746 R3 2.05219 0.00058 0.00000 0.00193 0.00193 2.05412 R4 2.05201 0.00055 0.00000 0.00185 0.00185 2.05386 R5 2.63062 0.00062 0.00000 0.00261 0.00261 2.63322 R6 2.06053 0.00046 0.00000 0.00137 0.00137 2.06190 R7 4.19969 -0.00034 0.00000 -0.03480 -0.03480 4.16489 R8 2.05219 0.00057 0.00000 0.00191 0.00191 2.05411 R9 2.05201 0.00055 0.00000 0.00186 0.00186 2.05387 R10 2.63062 0.00062 0.00000 0.00261 0.00261 2.63322 R11 2.05201 0.00055 0.00000 0.00186 0.00186 2.05387 R12 2.05219 0.00057 0.00000 0.00191 0.00191 2.05411 R13 2.63047 0.00059 0.00000 0.00238 0.00238 2.63286 R14 2.06053 0.00046 0.00000 0.00137 0.00137 2.06190 R15 2.05201 0.00055 0.00000 0.00185 0.00185 2.05386 R16 2.05219 0.00058 0.00000 0.00193 0.00193 2.05412 A1 1.80203 -0.00003 0.00000 0.00470 0.00471 1.80674 A2 2.09152 0.00002 0.00000 -0.00196 -0.00199 2.08953 A3 2.07727 0.00003 0.00000 -0.00151 -0.00156 2.07571 A4 1.77659 0.00001 0.00000 0.00283 0.00283 1.77943 A5 1.57239 0.00013 0.00000 0.00776 0.00776 1.58014 A6 2.00111 -0.00010 0.00000 -0.00418 -0.00422 1.99688 A7 2.13615 0.00008 0.00000 -0.00281 -0.00285 2.13330 A8 2.04571 -0.00006 0.00000 -0.00117 -0.00121 2.04449 A9 2.04568 -0.00004 0.00000 -0.00097 -0.00101 2.04467 A10 1.80230 -0.00004 0.00000 0.00490 0.00491 1.80721 A11 2.09140 0.00003 0.00000 -0.00188 -0.00191 2.08948 A12 2.07722 0.00002 0.00000 -0.00178 -0.00183 2.07539 A13 1.77659 0.00001 0.00000 0.00301 0.00301 1.77959 A14 1.57260 0.00011 0.00000 0.00758 0.00758 1.58018 A15 2.00104 -0.00009 0.00000 -0.00412 -0.00416 1.99688 A16 1.80230 -0.00004 0.00000 0.00490 0.00491 1.80721 A17 1.57260 0.00011 0.00000 0.00758 0.00758 1.58018 A18 1.77659 0.00001 0.00000 0.00301 0.00301 1.77959 A19 2.07722 0.00002 0.00000 -0.00178 -0.00183 2.07539 A20 2.09140 0.00003 0.00000 -0.00188 -0.00191 2.08948 A21 2.00104 -0.00009 0.00000 -0.00412 -0.00416 1.99688 A22 2.13615 0.00008 0.00000 -0.00281 -0.00285 2.13330 A23 2.04568 -0.00004 0.00000 -0.00097 -0.00101 2.04467 A24 2.04571 -0.00006 0.00000 -0.00117 -0.00121 2.04449 A25 1.80203 -0.00003 0.00000 0.00470 0.00471 1.80674 A26 1.57239 0.00013 0.00000 0.00776 0.00776 1.58014 A27 1.77659 0.00001 0.00000 0.00283 0.00283 1.77943 A28 2.07727 0.00003 0.00000 -0.00151 -0.00156 2.07571 A29 2.09152 0.00002 0.00000 -0.00196 -0.00199 2.08953 A30 2.00111 -0.00010 0.00000 -0.00418 -0.00422 1.99688 D1 1.12793 0.00003 0.00000 -0.00867 -0.00867 1.11927 D2 -1.65134 0.00009 0.00000 0.00704 0.00704 -1.64429 D3 3.08533 0.00003 0.00000 -0.00272 -0.00273 3.08261 D4 0.30607 0.00009 0.00000 0.01299 0.01298 0.31905 D5 -0.57573 -0.00011 0.00000 -0.02018 -0.02016 -0.59590 D6 2.92818 -0.00005 0.00000 -0.00446 -0.00446 2.92373 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09293 -0.00006 0.00000 -0.00120 -0.00121 -2.09414 D9 2.17886 0.00001 0.00000 0.00102 0.00101 2.17987 D10 -2.17886 -0.00001 0.00000 -0.00102 -0.00101 -2.17987 D11 2.01139 -0.00007 0.00000 -0.00221 -0.00222 2.00917 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09293 0.00006 0.00000 0.00120 0.00121 2.09414 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01139 0.00007 0.00000 0.00221 0.00222 -2.00917 D16 -1.12807 -0.00003 0.00000 0.00857 0.00857 -1.11950 D17 -3.08560 -0.00003 0.00000 0.00222 0.00223 -3.08337 D18 0.57600 0.00009 0.00000 0.01990 0.01989 0.59589 D19 1.65120 -0.00009 0.00000 -0.00718 -0.00718 1.64402 D20 -0.30632 -0.00009 0.00000 -0.01353 -0.01352 -0.31984 D21 -2.92791 0.00003 0.00000 0.00414 0.00414 -2.92377 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09298 0.00005 0.00000 0.00090 0.00091 2.09390 D24 -2.17883 -0.00002 0.00000 -0.00127 -0.00126 -2.18009 D25 2.17883 0.00002 0.00000 0.00127 0.00126 2.18009 D26 -2.01137 0.00007 0.00000 0.00217 0.00218 -2.00919 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09298 -0.00005 0.00000 -0.00090 -0.00091 -2.09390 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01137 -0.00007 0.00000 -0.00217 -0.00218 2.00919 D31 1.12807 0.00003 0.00000 -0.00857 -0.00857 1.11950 D32 -1.65120 0.00009 0.00000 0.00718 0.00718 -1.64402 D33 -0.57600 -0.00009 0.00000 -0.01990 -0.01989 -0.59589 D34 2.92791 -0.00003 0.00000 -0.00414 -0.00414 2.92377 D35 3.08560 0.00003 0.00000 -0.00222 -0.00223 3.08337 D36 0.30632 0.00009 0.00000 0.01353 0.01352 0.31984 D37 -1.12793 -0.00003 0.00000 0.00867 0.00867 -1.11927 D38 0.57573 0.00011 0.00000 0.02018 0.02016 0.59590 D39 -3.08533 -0.00003 0.00000 0.00272 0.00273 -3.08261 D40 1.65134 -0.00009 0.00000 -0.00704 -0.00704 1.64429 D41 -2.92818 0.00005 0.00000 0.00446 0.00446 -2.92373 D42 -0.30607 -0.00009 0.00000 -0.01299 -0.01298 -0.31905 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.017398 0.001800 NO RMS Displacement 0.004894 0.001200 NO Predicted change in Energy=-3.015230D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371690 -1.175360 1.102662 2 6 0 0.370733 0.179286 1.428352 3 6 0 -0.690473 1.021312 1.101983 4 6 0 -0.690473 1.021312 -1.101983 5 6 0 0.370733 0.179286 -1.428352 6 6 0 0.371690 -1.175360 -1.102662 7 1 0 1.244315 -1.783135 1.327799 8 1 0 1.338746 0.647254 1.614029 9 1 0 1.338746 0.647254 -1.614029 10 1 0 -0.569269 -1.719193 -1.112822 11 1 0 1.244315 -1.783135 -1.327799 12 1 0 -0.569269 -1.719193 1.112822 13 1 0 -0.625176 2.082684 1.327299 14 1 0 -1.700981 0.621269 1.112187 15 1 0 -1.700981 0.621269 -1.112187 16 1 0 -0.625176 2.082684 -1.327299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393249 0.000000 3 C 2.439991 1.393442 0.000000 4 C 3.288467 2.870149 2.203965 0.000000 5 C 2.870731 2.856704 2.870149 1.393442 0.000000 6 C 2.205324 2.870731 3.288467 2.439991 1.393249 7 H 1.086992 2.150431 3.414574 4.184754 3.494368 8 H 2.125704 1.091109 2.125991 3.410918 3.226782 9 H 3.411382 3.226782 3.410918 2.125991 1.091109 10 H 2.467696 3.308381 3.525679 2.743205 2.141818 11 H 2.652924 3.494368 4.184754 3.414574 2.150431 12 H 1.086858 2.141818 2.743205 3.525679 3.308381 13 H 3.414536 2.150574 1.086987 2.651826 3.494047 14 H 2.742978 2.141800 1.086860 2.466517 3.307821 15 H 3.525534 3.307821 2.466517 1.086860 2.141800 16 H 4.184889 3.494047 2.651826 1.086987 2.150574 6 7 8 9 10 6 C 0.000000 7 H 2.652924 0.000000 8 H 3.411382 2.449007 0.000000 9 H 2.125704 3.817074 3.228057 0.000000 10 H 1.086858 3.041349 4.083663 3.080876 0.000000 11 H 1.086992 2.655597 3.817074 2.449007 1.827400 12 H 2.467696 1.827400 3.080876 4.083663 2.225643 13 H 4.184889 4.294130 2.449420 3.816917 4.517918 14 H 3.525534 3.808204 3.080983 4.083242 3.421870 15 H 2.742978 4.517682 4.083242 3.080983 2.599718 16 H 3.414536 5.048672 3.816917 2.449420 3.808332 11 12 13 14 15 11 H 0.000000 12 H 3.041349 0.000000 13 H 5.048672 3.808332 0.000000 14 H 4.517682 2.599718 1.827393 0.000000 15 H 3.808204 3.421870 3.040424 2.224373 0.000000 16 H 4.294130 4.517918 2.654597 3.040424 1.827393 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177006 1.219978 1.102662 2 6 0 -0.411829 0.000002 1.428352 3 6 0 0.177006 -1.220013 1.101983 4 6 0 0.177006 -1.220013 -1.101983 5 6 0 -0.411829 0.000002 -1.428352 6 6 0 0.177006 1.219978 -1.102662 7 1 0 -0.344027 2.147011 1.327799 8 1 0 -1.487023 0.000090 1.614029 9 1 0 -1.487023 0.000090 -1.614029 10 1 0 1.260869 1.299967 -1.112822 11 1 0 -0.344027 2.147011 -1.327799 12 1 0 1.260869 1.299967 1.112822 13 1 0 -0.343809 -2.147119 1.327299 14 1 0 1.260890 -1.299751 1.112187 15 1 0 1.260890 -1.299751 -1.112187 16 1 0 -0.343809 -2.147119 -1.327299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429133 3.5704068 2.2818987 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.1883336649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-activation-E.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974749 0.000000 0.000000 0.223303 Ang= 25.81 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543092724 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000012334 0.000017340 0.000147107 2 6 -0.000023882 -0.000048252 -0.000111993 3 6 0.000008584 -0.000002606 0.000002941 4 6 0.000008584 -0.000002606 -0.000002941 5 6 -0.000023882 -0.000048252 0.000111993 6 6 0.000012334 0.000017340 -0.000147107 7 1 0.000003670 0.000002939 0.000002264 8 1 -0.000004289 0.000013861 0.000043058 9 1 -0.000004289 0.000013861 -0.000043058 10 1 -0.000000227 0.000002420 0.000013516 11 1 0.000003670 0.000002939 -0.000002264 12 1 -0.000000227 0.000002420 -0.000013516 13 1 0.000004634 0.000003277 0.000008492 14 1 -0.000000824 0.000011021 0.000037755 15 1 -0.000000824 0.000011021 -0.000037755 16 1 0.000004634 0.000003277 -0.000008492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147107 RMS 0.000041611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093128 RMS 0.000017824 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 --- -0.03589 0.00228 0.00742 0.00869 0.01297 Eigenvalues --- 0.01477 0.02338 0.02461 0.02950 0.03060 Eigenvalues --- 0.03743 0.03815 0.04087 0.04798 0.05208 Eigenvalues --- 0.05321 0.05447 0.05477 0.05601 0.05821 Eigenvalues --- 0.06464 0.06936 0.07487 0.10451 0.10775 Eigenvalues --- 0.12149 0.13034 0.17755 0.34857 0.35099 Eigenvalues --- 0.35768 0.35908 0.36094 0.36292 0.36322 Eigenvalues --- 0.36367 0.36389 0.36602 0.38135 0.43522 Eigenvalues --- 0.43805 0.51865 Eigenvectors required to have negative eigenvalues: R7 R2 D18 D33 D21 1 -0.58564 0.56942 0.11922 -0.11922 0.11734 D34 D6 D41 D5 D38 1 -0.11734 0.11663 -0.11663 0.11028 -0.11028 RFO step: Lambda0=1.438439833D-07 Lambda=-7.73929878D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067405 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 8.41D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 -0.00003 0.00000 -0.00003 -0.00003 2.63283 R2 4.16746 0.00009 0.00000 0.00250 0.00250 4.16996 R3 2.05412 0.00000 0.00000 -0.00002 -0.00002 2.05410 R4 2.05386 0.00000 0.00000 -0.00002 -0.00002 2.05384 R5 2.63322 -0.00001 0.00000 -0.00036 -0.00036 2.63286 R6 2.06190 0.00001 0.00000 0.00002 0.00002 2.06192 R7 4.16489 0.00002 0.00000 0.00488 0.00488 4.16977 R8 2.05411 0.00001 0.00000 -0.00001 -0.00001 2.05410 R9 2.05387 0.00000 0.00000 -0.00003 -0.00003 2.05384 R10 2.63322 -0.00001 0.00000 -0.00036 -0.00036 2.63286 R11 2.05387 0.00000 0.00000 -0.00003 -0.00003 2.05384 R12 2.05411 0.00001 0.00000 -0.00001 -0.00001 2.05410 R13 2.63286 -0.00003 0.00000 -0.00003 -0.00003 2.63283 R14 2.06190 0.00001 0.00000 0.00002 0.00002 2.06192 R15 2.05386 0.00000 0.00000 -0.00002 -0.00002 2.05384 R16 2.05412 0.00000 0.00000 -0.00002 -0.00002 2.05410 A1 1.80674 -0.00002 0.00000 -0.00038 -0.00038 1.80636 A2 2.08953 0.00000 0.00000 0.00006 0.00006 2.08958 A3 2.07571 0.00000 0.00000 0.00016 0.00016 2.07587 A4 1.77943 0.00001 0.00000 0.00000 0.00000 1.77943 A5 1.58014 0.00000 0.00000 -0.00045 -0.00045 1.57969 A6 1.99688 0.00000 0.00000 0.00021 0.00021 1.99710 A7 2.13330 0.00005 0.00000 0.00064 0.00064 2.13394 A8 2.04449 -0.00001 0.00000 0.00009 0.00009 2.04458 A9 2.04467 -0.00003 0.00000 -0.00007 -0.00007 2.04461 A10 1.80721 -0.00001 0.00000 -0.00081 -0.00081 1.80640 A11 2.08948 -0.00001 0.00000 0.00010 0.00010 2.08958 A12 2.07539 0.00000 0.00000 0.00045 0.00045 2.07584 A13 1.77959 0.00001 0.00000 -0.00014 -0.00014 1.77945 A14 1.58018 0.00002 0.00000 -0.00050 -0.00050 1.57968 A15 1.99688 0.00000 0.00000 0.00023 0.00023 1.99710 A16 1.80721 -0.00001 0.00000 -0.00081 -0.00081 1.80640 A17 1.58018 0.00002 0.00000 -0.00050 -0.00050 1.57968 A18 1.77959 0.00001 0.00000 -0.00014 -0.00014 1.77945 A19 2.07539 0.00000 0.00000 0.00045 0.00045 2.07584 A20 2.08948 -0.00001 0.00000 0.00010 0.00010 2.08958 A21 1.99688 0.00000 0.00000 0.00023 0.00023 1.99710 A22 2.13330 0.00005 0.00000 0.00064 0.00064 2.13394 A23 2.04467 -0.00003 0.00000 -0.00007 -0.00007 2.04461 A24 2.04449 -0.00001 0.00000 0.00009 0.00009 2.04458 A25 1.80674 -0.00002 0.00000 -0.00038 -0.00038 1.80636 A26 1.58014 0.00000 0.00000 -0.00045 -0.00045 1.57969 A27 1.77943 0.00001 0.00000 0.00000 0.00000 1.77943 A28 2.07571 0.00000 0.00000 0.00016 0.00016 2.07587 A29 2.08953 0.00000 0.00000 0.00006 0.00006 2.08958 A30 1.99688 0.00000 0.00000 0.00021 0.00021 1.99710 D1 1.11927 0.00000 0.00000 0.00101 0.00101 1.12028 D2 -1.64429 -0.00001 0.00000 -0.00095 -0.00095 -1.64524 D3 3.08261 0.00000 0.00000 0.00077 0.00077 3.08338 D4 0.31905 -0.00001 0.00000 -0.00119 -0.00119 0.31786 D5 -0.59590 0.00002 0.00000 0.00172 0.00172 -0.59417 D6 2.92373 0.00000 0.00000 -0.00024 -0.00024 2.92349 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09414 0.00000 0.00000 0.00002 0.00002 -2.09413 D9 2.17987 0.00000 0.00000 -0.00010 -0.00010 2.17977 D10 -2.17987 0.00000 0.00000 0.00010 0.00010 -2.17977 D11 2.00917 0.00000 0.00000 0.00011 0.00011 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09414 0.00000 0.00000 -0.00002 -0.00002 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00917 0.00000 0.00000 -0.00011 -0.00011 -2.00929 D16 -1.11950 -0.00001 0.00000 -0.00080 -0.00080 -1.12029 D17 -3.08337 -0.00001 0.00000 -0.00008 -0.00008 -3.08345 D18 0.59589 0.00001 0.00000 -0.00173 -0.00173 0.59416 D19 1.64402 0.00001 0.00000 0.00120 0.00120 1.64522 D20 -0.31984 0.00001 0.00000 0.00191 0.00191 -0.31793 D21 -2.92377 0.00004 0.00000 0.00026 0.00026 -2.92351 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09390 0.00000 0.00000 0.00020 0.00020 2.09410 D24 -2.18009 0.00001 0.00000 0.00030 0.00030 -2.17980 D25 2.18009 -0.00001 0.00000 -0.00030 -0.00030 2.17980 D26 -2.00919 0.00000 0.00000 -0.00010 -0.00010 -2.00929 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09390 0.00000 0.00000 -0.00020 -0.00020 -2.09410 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00919 0.00000 0.00000 0.00010 0.00010 2.00929 D31 1.11950 0.00001 0.00000 0.00080 0.00080 1.12029 D32 -1.64402 -0.00001 0.00000 -0.00120 -0.00120 -1.64522 D33 -0.59589 -0.00001 0.00000 0.00173 0.00173 -0.59416 D34 2.92377 -0.00004 0.00000 -0.00026 -0.00026 2.92351 D35 3.08337 0.00001 0.00000 0.00008 0.00008 3.08345 D36 0.31984 -0.00001 0.00000 -0.00191 -0.00191 0.31793 D37 -1.11927 0.00000 0.00000 -0.00101 -0.00101 -1.12028 D38 0.59590 -0.00002 0.00000 -0.00172 -0.00172 0.59417 D39 -3.08261 0.00000 0.00000 -0.00077 -0.00077 -3.08338 D40 1.64429 0.00001 0.00000 0.00095 0.00095 1.64524 D41 -2.92373 0.00000 0.00000 0.00024 0.00024 -2.92349 D42 -0.31905 0.00001 0.00000 0.00119 0.00119 -0.31786 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002441 0.001800 NO RMS Displacement 0.000674 0.001200 YES Predicted change in Energy=-3.150418D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371752 -1.175509 1.103324 2 6 0 0.370657 0.179245 1.428497 3 6 0 -0.690580 1.021357 1.103274 4 6 0 -0.690580 1.021357 -1.103274 5 6 0 0.370657 0.179245 -1.428497 6 6 0 0.371752 -1.175509 -1.103324 7 1 0 1.244488 -1.783105 1.328461 8 1 0 1.338521 0.647259 1.614912 9 1 0 1.338521 0.647259 -1.614912 10 1 0 -0.569153 -1.719418 -1.112990 11 1 0 1.244488 -1.783105 -1.328461 12 1 0 -0.569153 -1.719418 1.112990 13 1 0 -0.624927 2.082732 1.328436 14 1 0 -1.701173 0.621556 1.112932 15 1 0 -1.701173 0.621556 -1.112932 16 1 0 -0.624927 2.082732 -1.328436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440240 1.393250 0.000000 4 C 3.289961 2.871453 2.206549 0.000000 5 C 2.871494 2.856994 2.871453 1.393250 0.000000 6 C 2.206647 2.871494 3.289961 2.440240 1.393233 7 H 1.086981 2.150443 3.414704 4.186028 3.495027 8 H 2.125759 1.091122 2.125787 3.412585 3.227714 9 H 3.412614 3.227714 3.412585 2.125787 1.091122 10 H 2.468437 3.308673 3.526814 2.743480 2.141893 11 H 2.654132 3.495027 4.186028 3.414704 2.150443 12 H 1.086845 2.141893 2.743480 3.526814 3.308673 13 H 3.414701 2.150457 1.086980 2.654062 3.495016 14 H 2.743457 2.141892 1.086845 2.468342 3.308622 15 H 3.526790 3.308622 2.468342 1.086845 2.141892 16 H 4.186044 3.495016 2.654062 1.086980 2.150457 6 7 8 9 10 6 C 0.000000 7 H 2.654132 0.000000 8 H 3.412614 2.448993 0.000000 9 H 2.125759 3.818240 3.229824 0.000000 10 H 1.086845 3.042044 4.084339 3.080958 0.000000 11 H 1.086981 2.656921 3.818240 2.448993 1.827506 12 H 2.468437 1.827506 3.080958 4.084339 2.225980 13 H 4.186044 4.294113 2.449036 3.818247 4.518851 14 H 3.526790 3.808644 3.080971 4.084303 3.422916 15 H 2.743457 4.518817 4.084303 3.080971 2.600313 16 H 3.414701 5.049605 3.818247 2.449036 3.808658 11 12 13 14 15 11 H 0.000000 12 H 3.042044 0.000000 13 H 5.049605 3.808658 0.000000 14 H 4.518817 2.600313 1.827508 0.000000 15 H 3.808644 3.422916 3.041977 2.225864 0.000000 16 H 4.294113 4.518851 2.656873 3.041977 1.827508 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177012 1.220117 1.103324 2 6 0 -0.411780 0.000001 1.428497 3 6 0 0.177012 -1.220122 1.103274 4 6 0 0.177012 -1.220122 -1.103274 5 6 0 -0.411780 0.000001 -1.428497 6 6 0 0.177012 1.220117 -1.103324 7 1 0 -0.344173 2.147052 1.328461 8 1 0 -1.486860 0.000012 1.614912 9 1 0 -1.486860 0.000012 -1.614912 10 1 0 1.260862 1.300167 -1.112990 11 1 0 -0.344173 2.147052 -1.328461 12 1 0 1.260862 1.300167 1.112990 13 1 0 -0.344152 -2.147062 1.328436 14 1 0 1.260864 -1.300146 1.112932 15 1 0 1.260864 -1.300146 -1.112932 16 1 0 -0.344152 -2.147062 -1.328436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422807 3.5670926 2.2803504 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.1465232228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-activation-E.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000008 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543093070 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000001149 0.000003581 0.000013193 2 6 -0.000006583 -0.000004103 -0.000013976 3 6 0.000004563 -0.000003296 0.000002980 4 6 0.000004563 -0.000003296 -0.000002980 5 6 -0.000006583 -0.000004103 0.000013976 6 6 0.000001149 0.000003581 -0.000013193 7 1 0.000000364 0.000000621 -0.000000106 8 1 -0.000000849 0.000001376 0.000004297 9 1 -0.000000849 0.000001376 -0.000004297 10 1 0.000000220 0.000000524 0.000001486 11 1 0.000000364 0.000000621 0.000000106 12 1 0.000000220 0.000000524 -0.000001486 13 1 0.000000657 0.000000037 -0.000000093 14 1 0.000000480 0.000001260 0.000003023 15 1 0.000000480 0.000001260 -0.000003023 16 1 0.000000657 0.000000037 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013976 RMS 0.000004654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006620 RMS 0.000002062 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 --- -0.03548 0.00228 0.00742 0.00816 0.01297 Eigenvalues --- 0.01446 0.02338 0.02454 0.02951 0.03060 Eigenvalues --- 0.03743 0.03815 0.04087 0.04796 0.05207 Eigenvalues --- 0.05321 0.05435 0.05477 0.05601 0.05820 Eigenvalues --- 0.06454 0.06936 0.07486 0.10451 0.10775 Eigenvalues --- 0.12148 0.13035 0.17743 0.34857 0.35099 Eigenvalues --- 0.35768 0.35908 0.36094 0.36292 0.36322 Eigenvalues --- 0.36367 0.36389 0.36602 0.38135 0.43522 Eigenvalues --- 0.43805 0.51867 Eigenvectors required to have negative eigenvalues: R7 R2 D41 D6 D34 1 -0.58020 0.57515 -0.11702 0.11702 -0.11693 D21 D33 D18 D38 D5 1 0.11693 -0.11565 0.11565 -0.11393 0.11393 RFO step: Lambda0=7.413355312D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.45D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 -0.00001 0.00000 -0.00001 -0.00001 2.63281 R2 4.16996 0.00001 0.00000 0.00026 0.00026 4.17022 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R6 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.16977 0.00000 0.00000 0.00045 0.00045 4.17022 R8 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63283 -0.00001 0.00000 -0.00001 -0.00001 2.63281 R14 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.80636 0.00000 0.00000 -0.00005 -0.00005 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07587 0.00000 0.00000 0.00002 0.00002 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57969 0.00000 0.00000 -0.00006 -0.00006 1.57963 A6 1.99710 0.00000 0.00000 0.00003 0.00003 1.99713 A7 2.13394 0.00001 0.00000 0.00007 0.00007 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04459 A10 1.80640 0.00000 0.00000 -0.00008 -0.00008 1.80632 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07584 0.00000 0.00000 0.00005 0.00005 2.07589 A13 1.77945 0.00000 0.00000 -0.00003 -0.00003 1.77942 A14 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A15 1.99710 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80640 0.00000 0.00000 -0.00008 -0.00008 1.80632 A17 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A18 1.77945 0.00000 0.00000 -0.00003 -0.00003 1.77942 A19 2.07584 0.00000 0.00000 0.00005 0.00005 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99710 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13394 0.00001 0.00000 0.00007 0.00007 2.13401 A23 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80636 0.00000 0.00000 -0.00005 -0.00005 1.80632 A26 1.57969 0.00000 0.00000 -0.00006 -0.00006 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07587 0.00000 0.00000 0.00002 0.00002 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99710 0.00000 0.00000 0.00003 0.00003 1.99713 D1 1.12028 0.00000 0.00000 0.00010 0.00010 1.12038 D2 -1.64524 0.00000 0.00000 -0.00011 -0.00011 -1.64535 D3 3.08338 0.00000 0.00000 0.00007 0.00007 3.08345 D4 0.31786 0.00000 0.00000 -0.00014 -0.00014 0.31772 D5 -0.59417 0.00000 0.00000 0.00019 0.00019 -0.59399 D6 2.92349 0.00000 0.00000 -0.00002 -0.00002 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D10 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12029 0.00000 0.00000 -0.00008 -0.00008 -1.12038 D17 -3.08345 0.00000 0.00000 0.00000 0.00000 -3.08345 D18 0.59416 0.00000 0.00000 -0.00017 -0.00017 0.59399 D19 1.64522 0.00000 0.00000 0.00013 0.00013 1.64535 D20 -0.31793 0.00000 0.00000 0.00021 0.00021 -0.31772 D21 -2.92351 0.00000 0.00000 0.00004 0.00004 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09410 0.00000 0.00000 0.00003 0.00003 2.09413 D24 -2.17980 0.00000 0.00000 0.00004 0.00004 -2.17976 D25 2.17980 0.00000 0.00000 -0.00004 -0.00004 2.17976 D26 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09410 0.00000 0.00000 -0.00003 -0.00003 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D31 1.12029 0.00000 0.00000 0.00008 0.00008 1.12038 D32 -1.64522 0.00000 0.00000 -0.00013 -0.00013 -1.64535 D33 -0.59416 0.00000 0.00000 0.00017 0.00017 -0.59399 D34 2.92351 0.00000 0.00000 -0.00004 -0.00004 2.92347 D35 3.08345 0.00000 0.00000 0.00000 0.00000 3.08345 D36 0.31793 0.00000 0.00000 -0.00021 -0.00021 0.31772 D37 -1.12028 0.00000 0.00000 -0.00010 -0.00010 -1.12038 D38 0.59417 0.00000 0.00000 -0.00019 -0.00019 0.59399 D39 -3.08338 0.00000 0.00000 -0.00007 -0.00007 -3.08345 D40 1.64524 0.00000 0.00000 0.00011 0.00011 1.64535 D41 -2.92349 0.00000 0.00000 0.00002 0.00002 -2.92347 D42 -0.31786 0.00000 0.00000 0.00014 0.00014 -0.31772 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-3.512539D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2065 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.497 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7243 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9384 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9537 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5096 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4253 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2658 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1461 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1473 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4989 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9368 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9551 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5091 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4255 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4989 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5091 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9551 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9368 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4255 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2658 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1473 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1461 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.497 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5096 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9384 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7243 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4253 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1872 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2655 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6647 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2119 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0437 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5036 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9846 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8918 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8918 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1236 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9846 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1236 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1881 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6686 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0428 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2643 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2161 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5047 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9831 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8931 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8931 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1238 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9831 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1238 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1881 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2643 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0428 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5047 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6686 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2161 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1872 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0437 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6647 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2655 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5036 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371752 -1.175509 1.103324 2 6 0 0.370657 0.179245 1.428497 3 6 0 -0.690580 1.021357 1.103274 4 6 0 -0.690580 1.021357 -1.103274 5 6 0 0.370657 0.179245 -1.428497 6 6 0 0.371752 -1.175509 -1.103324 7 1 0 1.244488 -1.783105 1.328461 8 1 0 1.338521 0.647259 1.614912 9 1 0 1.338521 0.647259 -1.614912 10 1 0 -0.569153 -1.719418 -1.112990 11 1 0 1.244488 -1.783105 -1.328461 12 1 0 -0.569153 -1.719418 1.112990 13 1 0 -0.624927 2.082732 1.328436 14 1 0 -1.701173 0.621556 1.112932 15 1 0 -1.701173 0.621556 -1.112932 16 1 0 -0.624927 2.082732 -1.328436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440240 1.393250 0.000000 4 C 3.289961 2.871453 2.206549 0.000000 5 C 2.871494 2.856994 2.871453 1.393250 0.000000 6 C 2.206647 2.871494 3.289961 2.440240 1.393233 7 H 1.086981 2.150443 3.414704 4.186028 3.495027 8 H 2.125759 1.091122 2.125787 3.412585 3.227714 9 H 3.412614 3.227714 3.412585 2.125787 1.091122 10 H 2.468437 3.308673 3.526814 2.743480 2.141893 11 H 2.654132 3.495027 4.186028 3.414704 2.150443 12 H 1.086845 2.141893 2.743480 3.526814 3.308673 13 H 3.414701 2.150457 1.086980 2.654062 3.495016 14 H 2.743457 2.141892 1.086845 2.468342 3.308622 15 H 3.526790 3.308622 2.468342 1.086845 2.141892 16 H 4.186044 3.495016 2.654062 1.086980 2.150457 6 7 8 9 10 6 C 0.000000 7 H 2.654132 0.000000 8 H 3.412614 2.448993 0.000000 9 H 2.125759 3.818240 3.229824 0.000000 10 H 1.086845 3.042044 4.084339 3.080958 0.000000 11 H 1.086981 2.656921 3.818240 2.448993 1.827506 12 H 2.468437 1.827506 3.080958 4.084339 2.225980 13 H 4.186044 4.294113 2.449036 3.818247 4.518851 14 H 3.526790 3.808644 3.080971 4.084303 3.422916 15 H 2.743457 4.518817 4.084303 3.080971 2.600313 16 H 3.414701 5.049605 3.818247 2.449036 3.808658 11 12 13 14 15 11 H 0.000000 12 H 3.042044 0.000000 13 H 5.049605 3.808658 0.000000 14 H 4.518817 2.600313 1.827508 0.000000 15 H 3.808644 3.422916 3.041977 2.225864 0.000000 16 H 4.294113 4.518851 2.656873 3.041977 1.827508 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177012 1.220117 1.103324 2 6 0 -0.411780 0.000001 1.428497 3 6 0 0.177012 -1.220122 1.103274 4 6 0 0.177012 -1.220122 -1.103274 5 6 0 -0.411780 0.000001 -1.428497 6 6 0 0.177012 1.220117 -1.103324 7 1 0 -0.344173 2.147052 1.328461 8 1 0 -1.486860 0.000012 1.614912 9 1 0 -1.486860 0.000012 -1.614912 10 1 0 1.260862 1.300167 -1.112990 11 1 0 -0.344173 2.147052 -1.328461 12 1 0 1.260862 1.300167 1.112990 13 1 0 -0.344152 -2.147062 1.328436 14 1 0 1.260864 -1.300146 1.112932 15 1 0 1.260864 -1.300146 -1.112932 16 1 0 -0.344152 -2.147062 -1.328436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422807 3.5670926 2.2803504 ********************************************************************** 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 -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75758 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39884 -0.37907 -0.36756 -0.35434 -0.34037 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00176 0.00841 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14032 0.17729 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23225 0.23469 0.26875 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40851 0.48513 0.49957 0.54638 Alpha virt. eigenvalues -- 0.55114 0.55848 0.58264 0.60939 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72811 Alpha virt. eigenvalues -- 0.78199 0.79565 0.83967 0.85406 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88168 0.89973 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01383 1.09305 Alpha virt. eigenvalues -- 1.13656 1.21502 1.21869 1.27783 1.42535 Alpha virt. eigenvalues -- 1.52999 1.53110 1.53248 1.60703 1.64514 Alpha virt. eigenvalues -- 1.73586 1.78192 1.81253 1.86669 1.89392 Alpha virt. eigenvalues -- 1.96340 2.01949 2.05464 2.05798 2.06412 Alpha virt. eigenvalues -- 2.07098 2.13701 2.17968 2.25906 2.25981 Alpha virt. eigenvalues -- 2.30133 2.31337 2.35456 2.50911 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85089 Alpha virt. eigenvalues -- 2.89329 4.11764 4.27093 4.29065 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092607 0.566552 -0.042820 -0.021193 -0.023312 0.107702 2 C 0.566552 4.723822 0.566521 -0.023316 -0.041566 -0.023312 3 C -0.042820 0.566521 5.092617 0.107739 -0.023316 -0.021193 4 C -0.021193 -0.023316 0.107739 5.092617 0.566521 -0.042820 5 C -0.023312 -0.041566 -0.023316 0.566521 4.723822 0.566552 6 C 0.107702 -0.023312 -0.021193 -0.042820 0.566552 5.092607 7 H 0.364835 -0.025871 0.005212 0.000207 0.000374 -0.007183 8 H -0.054236 0.377113 -0.054236 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054236 0.377113 -0.054236 10 H -0.013109 -0.001341 0.001182 -0.008937 -0.035404 0.370467 11 H -0.007183 0.000374 0.000207 0.005212 -0.025871 0.364835 12 H 0.370467 -0.035404 -0.008937 0.001182 -0.001341 -0.013109 13 H 0.005212 -0.025871 0.364835 -0.007187 0.000375 0.000207 14 H -0.008937 -0.035404 0.370466 -0.013115 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013115 0.370466 -0.035404 -0.008937 16 H 0.000207 0.000375 -0.007187 0.364835 -0.025871 0.005212 7 8 9 10 11 12 1 C 0.364835 -0.054236 0.000339 -0.013109 -0.007183 0.370467 2 C -0.025871 0.377113 -0.001129 -0.001341 0.000374 -0.035404 3 C 0.005212 -0.054236 0.000339 0.001182 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054236 -0.008937 0.005212 0.001182 5 C 0.000374 -0.001129 0.377113 -0.035404 -0.025871 -0.001341 6 C -0.007183 0.000339 -0.054236 0.370467 0.364835 -0.013109 7 H 0.567534 -0.007038 0.000054 0.000861 -0.001471 -0.041539 8 H -0.007038 0.617632 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617632 0.005751 -0.007038 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575630 -0.041539 -0.003860 11 H -0.001471 0.000054 -0.007038 -0.041539 0.567534 0.000861 12 H -0.041539 0.005751 -0.000051 -0.003860 0.000861 0.575630 13 H -0.000208 -0.007037 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007037 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008937 0.001183 0.000207 2 C -0.025871 -0.035404 -0.001341 0.000375 3 C 0.364835 0.370466 -0.013115 -0.007187 4 C -0.007187 -0.013115 0.370466 0.364835 5 C 0.000375 -0.001341 -0.035404 -0.025871 6 C 0.000207 0.001183 -0.008937 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007037 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007037 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567532 -0.041536 0.000862 -0.001472 14 H -0.041536 0.575632 -0.003862 0.000862 15 H 0.000862 -0.003862 0.575632 -0.041536 16 H -0.001472 0.000862 -0.041536 0.567532 Mulliken charges: 1 1 C -0.338313 2 C -0.020201 3 C -0.338314 4 C -0.338314 5 C -0.020201 6 C -0.338313 7 H 0.144296 8 H 0.117063 9 H 0.117063 10 H 0.145584 11 H 0.144296 12 H 0.145584 13 H 0.144299 14 H 0.145587 15 H 0.145587 16 H 0.144299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048433 2 C 0.096862 3 C -0.048429 4 C -0.048429 5 C 0.096862 6 C -0.048433 Electronic spatial extent (au): = 605.5332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0613 Y= 0.0000 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6115 YY= -35.5688 ZZ= -42.4844 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2767 YY= 2.3194 ZZ= -4.5961 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2140 YYY= 0.0000 ZZZ= 0.0000 XYY= -1.5454 XXY= 0.0002 XXZ= 0.0000 XZZ= -2.5292 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8294 YYYY= -319.1157 ZZZZ= -436.1361 XXXY= 0.0002 XXXZ= 0.0000 YYYX= 0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2657 XXZZ= -79.0156 YYZZ= -119.4751 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0003 N-N= 2.251465232228D+02 E-N=-9.924404814265D+02 KE= 2.321694396538D+02 Symmetry A' KE= 1.160491081173D+02 Symmetry A" KE= 1.161203315364D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RB3LYP|6-31G(d)|C6H10|LNW13|05-Nov- 2015|0||# opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity gench k||bnbvjmjh||0,1|C,0.371752025,-1.1755092669,1.1033236135|C,0.37065699 9,0.1792449158,1.4284971425|C,-0.6905796708,1.0213567639,1.103274427|C ,-0.6905796708,1.0213567639,-1.103274427|C,0.370656999,0.1792449158,-1 .4284971425|C,0.371752025,-1.1755092669,-1.1033236135|H,1.2444876949,- 1.7831051813,1.3284607426|H,1.3385205716,0.647259361,1.6149118753|H,1. 3385205716,0.647259361,-1.6149118753|H,-0.5691529854,-1.7194175984,-1. 1129897508|H,1.2444876949,-1.7831051813,-1.3284607426|H,-0.5691529854, -1.7194175984,1.1129897508|H,-0.6249267322,2.082732382,1.3284363829|H, -1.7011730484,0.6215560994,1.1129318445|H,-1.7011730484,0.6215560994,- 1.1129318445|H,-0.6249267322,2.082732382,-1.3284363829||Version=EM64W- G09RevD.01|State=1-A'|HF=-234.5430931|RMSD=4.966e-009|RMSF=4.654e-006| Dipole=-0.0217348,-0.0104929,0.|Quadrupole=1.6986978,1.7184242,-3.4171 22,-0.0124302,0.,0.|PG=CS [X(C6H10)]||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 05 15:17:20 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=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-activation-E.chk" -------- bnbvjmjh -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.371752025,-1.1755092669,1.1033236135 C,0,0.370656999,0.1792449158,1.4284971425 C,0,-0.6905796708,1.0213567639,1.103274427 C,0,-0.6905796708,1.0213567639,-1.103274427 C,0,0.370656999,0.1792449158,-1.4284971425 C,0,0.371752025,-1.1755092669,-1.1033236135 H,0,1.2444876949,-1.7831051813,1.3284607426 H,0,1.3385205716,0.647259361,1.6149118753 H,0,1.3385205716,0.647259361,-1.6149118753 H,0,-0.5691529854,-1.7194175984,-1.1129897508 H,0,1.2444876949,-1.7831051813,-1.3284607426 H,0,-0.5691529854,-1.7194175984,1.1129897508 H,0,-0.6249267322,2.082732382,1.3284363829 H,0,-1.7011730484,0.6215560994,1.1129318445 H,0,-1.7011730484,0.6215560994,-1.1129318445 H,0,-0.6249267322,2.082732382,-1.3284363829 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2065 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.497 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7243 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9384 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9537 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5096 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4253 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2658 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1461 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1473 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4989 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7242 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9368 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9551 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5091 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4255 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4989 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5091 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9551 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9368 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7242 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4255 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2658 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1473 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1461 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.497 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5096 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9537 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9384 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7243 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4253 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1872 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2655 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6647 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2119 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0437 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5036 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9846 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8918 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8918 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1236 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9846 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1236 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1881 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6686 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0428 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2643 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2161 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5047 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9831 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8931 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8931 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1238 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9831 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1238 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1881 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2643 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0428 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5047 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6686 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2161 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1872 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0437 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6647 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2655 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5036 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2119 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371752 -1.175509 1.103324 2 6 0 0.370657 0.179245 1.428497 3 6 0 -0.690580 1.021357 1.103274 4 6 0 -0.690580 1.021357 -1.103274 5 6 0 0.370657 0.179245 -1.428497 6 6 0 0.371752 -1.175509 -1.103324 7 1 0 1.244488 -1.783105 1.328461 8 1 0 1.338521 0.647259 1.614912 9 1 0 1.338521 0.647259 -1.614912 10 1 0 -0.569153 -1.719418 -1.112990 11 1 0 1.244488 -1.783105 -1.328461 12 1 0 -0.569153 -1.719418 1.112990 13 1 0 -0.624927 2.082732 1.328436 14 1 0 -1.701173 0.621556 1.112932 15 1 0 -1.701173 0.621556 -1.112932 16 1 0 -0.624927 2.082732 -1.328436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440240 1.393250 0.000000 4 C 3.289961 2.871453 2.206549 0.000000 5 C 2.871494 2.856994 2.871453 1.393250 0.000000 6 C 2.206647 2.871494 3.289961 2.440240 1.393233 7 H 1.086981 2.150443 3.414704 4.186028 3.495027 8 H 2.125759 1.091122 2.125787 3.412585 3.227714 9 H 3.412614 3.227714 3.412585 2.125787 1.091122 10 H 2.468437 3.308673 3.526814 2.743480 2.141893 11 H 2.654132 3.495027 4.186028 3.414704 2.150443 12 H 1.086845 2.141893 2.743480 3.526814 3.308673 13 H 3.414701 2.150457 1.086980 2.654062 3.495016 14 H 2.743457 2.141892 1.086845 2.468342 3.308622 15 H 3.526790 3.308622 2.468342 1.086845 2.141892 16 H 4.186044 3.495016 2.654062 1.086980 2.150457 6 7 8 9 10 6 C 0.000000 7 H 2.654132 0.000000 8 H 3.412614 2.448993 0.000000 9 H 2.125759 3.818240 3.229824 0.000000 10 H 1.086845 3.042044 4.084339 3.080958 0.000000 11 H 1.086981 2.656921 3.818240 2.448993 1.827506 12 H 2.468437 1.827506 3.080958 4.084339 2.225980 13 H 4.186044 4.294113 2.449036 3.818247 4.518851 14 H 3.526790 3.808644 3.080971 4.084303 3.422916 15 H 2.743457 4.518817 4.084303 3.080971 2.600313 16 H 3.414701 5.049605 3.818247 2.449036 3.808658 11 12 13 14 15 11 H 0.000000 12 H 3.042044 0.000000 13 H 5.049605 3.808658 0.000000 14 H 4.518817 2.600313 1.827508 0.000000 15 H 3.808644 3.422916 3.041977 2.225864 0.000000 16 H 4.294113 4.518851 2.656873 3.041977 1.827508 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177012 1.220117 1.103324 2 6 0 -0.411780 0.000001 1.428497 3 6 0 0.177012 -1.220122 1.103274 4 6 0 0.177012 -1.220122 -1.103274 5 6 0 -0.411780 0.000001 -1.428497 6 6 0 0.177012 1.220117 -1.103324 7 1 0 -0.344173 2.147052 1.328461 8 1 0 -1.486860 0.000012 1.614912 9 1 0 -1.486860 0.000012 -1.614912 10 1 0 1.260862 1.300167 -1.112990 11 1 0 -0.344173 2.147052 -1.328461 12 1 0 1.260862 1.300167 1.112990 13 1 0 -0.344152 -2.147062 1.328436 14 1 0 1.260864 -1.300146 1.112932 15 1 0 1.260864 -1.300146 -1.112932 16 1 0 -0.344152 -2.147062 -1.328436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422807 3.5670926 2.2803504 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.1465232228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-activation-E.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543093070 A.U. after 1 cycles NFock= 1 Conv=0.10D-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 symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.69D+01 1.21D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.87D-01 1.41D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.44D-03 8.57D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.56D-06 3.18D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.04D-08 1.58D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-11 4.52D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.14D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 167 with 27 vectors. Isotropic polarizability for W= 0.000000 69.67 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 -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75758 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39884 -0.37907 -0.36756 -0.35434 -0.34037 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00176 0.00841 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14032 0.17729 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23225 0.23469 0.26875 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40851 0.48513 0.49957 0.54638 Alpha virt. eigenvalues -- 0.55114 0.55848 0.58264 0.60939 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72811 Alpha virt. eigenvalues -- 0.78199 0.79565 0.83967 0.85406 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88168 0.89973 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01383 1.09305 Alpha virt. eigenvalues -- 1.13656 1.21502 1.21869 1.27783 1.42535 Alpha virt. eigenvalues -- 1.52999 1.53110 1.53248 1.60703 1.64514 Alpha virt. eigenvalues -- 1.73586 1.78192 1.81253 1.86669 1.89392 Alpha virt. eigenvalues -- 1.96340 2.01949 2.05464 2.05798 2.06412 Alpha virt. eigenvalues -- 2.07098 2.13701 2.17968 2.25906 2.25981 Alpha virt. eigenvalues -- 2.30133 2.31337 2.35456 2.50911 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85089 Alpha virt. eigenvalues -- 2.89329 4.11764 4.27093 4.29065 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092607 0.566552 -0.042820 -0.021193 -0.023312 0.107702 2 C 0.566552 4.723822 0.566521 -0.023316 -0.041566 -0.023312 3 C -0.042820 0.566521 5.092617 0.107739 -0.023316 -0.021193 4 C -0.021193 -0.023316 0.107739 5.092617 0.566521 -0.042820 5 C -0.023312 -0.041566 -0.023316 0.566521 4.723822 0.566552 6 C 0.107702 -0.023312 -0.021193 -0.042820 0.566552 5.092607 7 H 0.364835 -0.025871 0.005212 0.000207 0.000374 -0.007183 8 H -0.054236 0.377113 -0.054236 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054236 0.377113 -0.054236 10 H -0.013109 -0.001341 0.001182 -0.008937 -0.035404 0.370467 11 H -0.007183 0.000374 0.000207 0.005212 -0.025871 0.364835 12 H 0.370467 -0.035404 -0.008937 0.001182 -0.001341 -0.013109 13 H 0.005212 -0.025871 0.364835 -0.007187 0.000375 0.000207 14 H -0.008937 -0.035404 0.370466 -0.013115 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013115 0.370466 -0.035404 -0.008937 16 H 0.000207 0.000375 -0.007187 0.364835 -0.025871 0.005212 7 8 9 10 11 12 1 C 0.364835 -0.054236 0.000339 -0.013109 -0.007183 0.370467 2 C -0.025871 0.377113 -0.001129 -0.001341 0.000374 -0.035404 3 C 0.005212 -0.054236 0.000339 0.001182 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054236 -0.008937 0.005212 0.001182 5 C 0.000374 -0.001129 0.377113 -0.035404 -0.025871 -0.001341 6 C -0.007183 0.000339 -0.054236 0.370467 0.364835 -0.013109 7 H 0.567534 -0.007038 0.000054 0.000861 -0.001471 -0.041539 8 H -0.007038 0.617632 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617632 0.005751 -0.007038 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575630 -0.041539 -0.003860 11 H -0.001471 0.000054 -0.007038 -0.041539 0.567534 0.000861 12 H -0.041539 0.005751 -0.000051 -0.003860 0.000861 0.575630 13 H -0.000208 -0.007037 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007037 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008937 0.001183 0.000207 2 C -0.025871 -0.035404 -0.001341 0.000375 3 C 0.364835 0.370466 -0.013115 -0.007187 4 C -0.007187 -0.013115 0.370466 0.364835 5 C 0.000375 -0.001341 -0.035404 -0.025871 6 C 0.000207 0.001183 -0.008937 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007037 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007037 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567532 -0.041536 0.000862 -0.001472 14 H -0.041536 0.575632 -0.003862 0.000862 15 H 0.000862 -0.003862 0.575632 -0.041536 16 H -0.001472 0.000862 -0.041536 0.567532 Mulliken charges: 1 1 C -0.338313 2 C -0.020201 3 C -0.338314 4 C -0.338314 5 C -0.020201 6 C -0.338313 7 H 0.144296 8 H 0.117063 9 H 0.117063 10 H 0.145584 11 H 0.144296 12 H 0.145584 13 H 0.144299 14 H 0.145587 15 H 0.145587 16 H 0.144299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048433 2 C 0.096862 3 C -0.048429 4 C -0.048429 5 C 0.096862 6 C -0.048433 APT charges: 1 1 C 0.081456 2 C -0.122119 3 C 0.081470 4 C 0.081470 5 C -0.122119 6 C 0.081456 7 H -0.008569 8 H 0.004167 9 H 0.004167 10 H -0.013913 11 H -0.008569 12 H -0.013913 13 H -0.008575 14 H -0.013917 15 H -0.013917 16 H -0.008575 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058974 2 C -0.117951 3 C 0.058977 4 C 0.058977 5 C -0.117951 6 C 0.058974 Electronic spatial extent (au): = 605.5332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0613 Y= 0.0000 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6115 YY= -35.5688 ZZ= -42.4844 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2767 YY= 2.3194 ZZ= -4.5961 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2140 YYY= 0.0000 ZZZ= 0.0000 XYY= -1.5454 XXY= 0.0002 XXZ= 0.0000 XZZ= -2.5292 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8294 YYYY= -319.1157 ZZZZ= -436.1360 XXXY= 0.0002 XXXZ= 0.0000 YYYX= 0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2657 XXZZ= -79.0156 YYZZ= -119.4751 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0003 N-N= 2.251465232228D+02 E-N=-9.924404815471D+02 KE= 2.321694396574D+02 Symmetry A' KE= 1.160491080896D+02 Symmetry A" KE= 1.161203315679D+02 Exact polarizability: 55.245 0.000 80.962 0.000 0.000 72.802 Approx polarizability: 81.667 0.002 140.146 0.000 0.000 124.889 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.3831 -8.8977 -0.0011 -0.0010 -0.0010 15.4212 Low frequencies --- 17.6029 135.5688 261.6805 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5198175 1.2076732 4.5761857 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 -- -530.3831 135.5129 261.6805 Red. masses -- 9.1579 2.2436 6.7698 Frc consts -- 1.5178 0.0243 0.2731 IR Inten -- 0.3344 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.43 0.16 -0.04 -0.01 0.01 0.01 0.35 2 6 0.00 0.06 0.00 0.00 0.04 0.00 -0.03 0.00 0.14 3 6 0.01 -0.03 -0.43 -0.16 -0.04 0.01 0.01 -0.01 0.35 4 6 0.01 -0.03 0.43 0.16 0.04 0.01 0.01 -0.01 -0.35 5 6 0.00 0.06 0.00 0.00 -0.04 0.00 -0.03 0.00 -0.14 6 6 -0.01 -0.03 -0.43 -0.16 0.04 -0.01 0.01 0.01 -0.35 7 1 -0.02 0.01 0.20 0.33 0.04 0.04 0.01 0.02 0.28 8 1 0.00 0.02 0.00 0.00 0.19 0.00 -0.01 0.00 0.20 9 1 0.00 0.02 0.00 0.00 -0.19 0.00 -0.01 0.00 -0.20 10 1 -0.02 -0.03 0.15 -0.17 0.22 -0.11 0.01 -0.02 -0.14 11 1 -0.02 0.01 -0.20 -0.33 -0.04 0.04 0.01 0.02 -0.28 12 1 -0.02 -0.03 -0.15 0.17 -0.22 -0.11 0.01 -0.02 0.14 13 1 0.02 0.01 -0.20 -0.33 0.04 -0.04 0.01 -0.02 0.28 14 1 0.02 -0.03 0.15 -0.17 -0.22 0.11 0.01 0.02 0.14 15 1 0.02 -0.03 -0.15 0.17 0.22 0.11 0.01 0.02 -0.14 16 1 0.02 0.01 0.20 0.33 -0.04 -0.04 0.01 -0.02 -0.28 4 5 6 A" A" A" Frequencies -- 339.3162 384.8862 401.5752 Red. masses -- 4.4914 2.0933 1.7249 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2863 1.9969 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 0.21 0.09 0.00 0.07 -0.03 0.09 0.01 2 6 0.00 0.13 0.00 -0.01 0.00 -0.15 0.12 0.00 -0.03 3 6 -0.05 0.16 -0.21 0.09 0.00 0.07 -0.03 -0.09 0.01 4 6 0.05 -0.16 -0.21 -0.09 0.00 0.07 0.03 0.09 0.01 5 6 0.00 -0.13 0.00 0.01 0.00 -0.15 -0.12 0.00 -0.03 6 6 -0.05 -0.16 0.21 -0.09 0.00 0.07 0.03 -0.09 0.01 7 1 0.04 0.15 0.24 0.08 0.00 0.02 -0.28 -0.04 -0.02 8 1 0.00 0.17 0.00 -0.08 0.00 -0.53 0.10 0.00 -0.11 9 1 0.00 -0.17 0.00 0.08 0.00 -0.53 -0.10 0.00 -0.11 10 1 -0.05 -0.16 0.21 -0.09 0.05 0.25 0.05 -0.37 0.08 11 1 -0.04 -0.15 0.24 -0.08 0.00 0.02 0.28 0.04 -0.02 12 1 0.05 0.16 0.21 0.09 -0.05 0.25 -0.05 0.37 0.08 13 1 -0.04 0.15 -0.24 0.08 0.00 0.02 -0.28 0.04 -0.02 14 1 -0.05 0.16 -0.21 0.09 0.05 0.25 -0.05 -0.37 0.08 15 1 0.05 -0.16 -0.21 -0.09 -0.05 0.25 0.05 0.37 0.08 16 1 0.04 -0.15 -0.24 -0.08 0.00 0.02 0.28 -0.04 -0.02 7 8 9 A' A' A' Frequencies -- 403.9510 437.1126 747.4328 Red. masses -- 2.0926 1.8400 1.4067 Frc consts -- 0.2012 0.2071 0.4630 IR Inten -- 0.1505 0.0654 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.04 -0.02 0.09 0.03 0.01 -0.03 0.00 2 6 0.12 0.00 0.16 0.08 0.00 -0.11 0.00 0.00 0.13 3 6 -0.05 -0.04 -0.04 -0.02 -0.09 0.03 0.01 0.03 0.00 4 6 -0.05 -0.04 0.04 -0.02 -0.09 -0.03 0.01 0.03 0.00 5 6 0.12 0.00 -0.16 0.08 0.00 0.11 0.00 0.00 -0.13 6 6 -0.05 0.04 0.04 -0.02 0.09 -0.03 0.01 -0.03 0.00 7 1 -0.12 -0.02 0.07 -0.25 -0.03 -0.01 -0.13 -0.02 -0.38 8 1 0.17 0.00 0.49 0.05 0.00 -0.30 -0.06 0.00 -0.23 9 1 0.17 0.00 -0.49 0.05 0.00 0.30 -0.06 0.00 0.23 10 1 -0.06 0.19 0.17 -0.04 0.32 -0.11 0.01 0.08 -0.22 11 1 -0.12 -0.02 -0.07 -0.25 -0.03 0.01 -0.13 -0.02 0.38 12 1 -0.06 0.19 -0.17 -0.04 0.32 0.11 0.01 0.08 0.22 13 1 -0.12 0.02 0.07 -0.25 0.03 -0.01 -0.13 0.02 -0.38 14 1 -0.06 -0.19 -0.17 -0.04 -0.32 0.11 0.01 -0.08 0.22 15 1 -0.06 -0.19 0.17 -0.04 -0.32 -0.11 0.01 -0.08 -0.22 16 1 -0.12 0.02 -0.07 -0.25 0.03 0.01 -0.13 0.02 0.38 10 11 12 A" A' A' Frequencies -- 769.3912 783.1322 831.6620 Red. masses -- 1.4514 1.1065 1.0965 Frc consts -- 0.5062 0.3998 0.4469 IR Inten -- 39.7092 1.7015 23.3404 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 -0.04 0.01 -0.02 -0.02 -0.03 0.00 2 6 0.01 0.00 0.13 0.00 0.01 0.00 0.00 0.05 0.00 3 6 0.02 0.03 -0.03 0.04 0.01 0.02 0.02 -0.03 0.00 4 6 -0.02 -0.03 -0.03 0.04 0.01 -0.02 0.02 -0.03 0.00 5 6 -0.01 0.00 0.13 0.00 0.01 0.00 0.00 0.05 0.00 6 6 -0.02 0.03 -0.03 -0.04 0.01 0.02 -0.02 -0.03 0.00 7 1 -0.06 0.01 -0.39 0.19 0.07 0.28 -0.02 0.06 -0.38 8 1 -0.08 0.00 -0.35 0.00 -0.06 0.00 0.00 0.07 0.00 9 1 0.08 0.00 -0.35 0.00 -0.06 0.00 0.00 0.07 0.00 10 1 -0.02 -0.03 0.14 -0.03 -0.19 0.30 -0.02 -0.05 0.30 11 1 0.06 -0.01 -0.39 0.19 0.07 -0.28 -0.02 0.06 0.38 12 1 0.02 0.03 0.14 -0.03 -0.19 -0.30 -0.02 -0.05 -0.30 13 1 -0.06 -0.01 -0.39 -0.19 0.07 -0.28 0.02 0.06 0.38 14 1 0.02 -0.03 0.14 0.03 -0.19 0.30 0.02 -0.05 0.30 15 1 -0.02 0.03 0.14 0.03 -0.19 -0.30 0.02 -0.05 -0.30 16 1 0.06 0.01 -0.39 -0.19 0.07 0.28 0.02 0.06 -0.38 13 14 15 A" A" A' Frequencies -- 864.8736 960.6481 981.8852 Red. masses -- 1.1889 1.0636 1.2358 Frc consts -- 0.5239 0.5783 0.7020 IR Inten -- 0.0000 0.0000 2.4290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.00 -0.03 0.01 0.01 -0.01 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.08 3 6 0.06 0.02 0.00 0.03 0.01 -0.01 -0.01 -0.02 -0.04 4 6 -0.06 -0.02 0.00 -0.03 -0.01 -0.01 -0.01 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.08 6 6 0.06 -0.02 0.00 0.03 -0.01 0.01 -0.01 0.02 0.04 7 1 0.17 0.08 0.30 0.16 0.17 -0.20 0.07 -0.02 0.35 8 1 0.00 -0.11 0.00 0.00 -0.22 0.00 -0.06 0.00 -0.28 9 1 0.00 0.11 0.00 0.00 0.22 0.00 -0.06 0.00 0.28 10 1 0.04 0.16 -0.29 0.01 0.28 0.22 0.00 -0.02 -0.28 11 1 -0.17 -0.08 0.30 -0.16 -0.17 -0.20 0.07 -0.02 -0.35 12 1 -0.04 -0.16 -0.29 -0.01 -0.28 0.22 0.00 -0.02 0.28 13 1 -0.17 0.08 -0.30 -0.16 0.17 0.20 0.07 0.02 0.35 14 1 0.04 -0.16 0.29 0.01 -0.28 -0.22 0.00 0.02 0.28 15 1 -0.04 0.16 0.29 -0.01 0.28 -0.22 0.00 0.02 -0.28 16 1 0.17 -0.08 -0.30 0.16 -0.17 0.20 0.07 0.02 -0.35 16 17 18 A' A" A" Frequencies -- 989.3747 1013.0408 1020.1625 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6246 0.8395 0.7612 IR Inten -- 0.0931 0.2455 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 2 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 3 6 -0.03 -0.02 0.01 0.01 -0.04 0.07 0.00 0.01 0.07 4 6 -0.03 -0.02 -0.01 -0.01 0.04 0.07 0.00 -0.01 0.07 5 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 7 1 -0.16 -0.17 0.16 0.03 0.15 -0.37 0.03 -0.07 0.33 8 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 0.01 0.00 9 1 0.00 0.27 0.00 -0.01 0.00 0.20 0.00 -0.01 0.00 10 1 0.01 0.27 0.24 -0.01 -0.01 -0.25 -0.01 0.01 0.36 11 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.37 -0.03 0.07 0.33 12 1 0.01 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 13 1 0.16 -0.17 -0.16 0.03 -0.15 -0.37 -0.03 -0.07 -0.33 14 1 -0.01 0.27 0.24 0.01 -0.01 -0.25 -0.01 -0.01 -0.36 15 1 -0.01 0.27 -0.24 -0.01 0.01 -0.25 0.01 0.01 -0.36 16 1 0.16 -0.17 0.16 -0.03 0.15 -0.37 0.03 0.07 -0.33 19 20 21 A' A" A' Frequencies -- 1037.3889 1040.7208 1080.0114 Red. masses -- 1.4361 1.4134 1.3461 Frc consts -- 0.9106 0.9019 0.9251 IR Inten -- 0.1737 42.6539 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.01 0.03 -0.08 0.01 0.01 0.08 -0.01 2 6 0.00 0.00 -0.05 -0.01 0.00 -0.06 -0.05 0.00 -0.03 3 6 0.02 0.09 -0.01 0.03 0.08 0.01 0.01 -0.08 -0.01 4 6 0.02 0.09 0.01 -0.03 -0.08 0.01 0.01 -0.08 0.01 5 6 0.00 0.00 0.05 0.01 0.00 -0.06 -0.05 0.00 0.03 6 6 0.02 -0.09 0.01 -0.03 0.08 0.01 0.01 0.08 0.01 7 1 -0.21 -0.25 0.11 -0.20 -0.18 -0.13 0.10 0.16 -0.13 8 1 0.07 0.00 0.34 0.09 0.00 0.45 0.03 0.00 0.42 9 1 0.07 0.00 -0.34 -0.09 0.00 0.45 0.03 0.00 -0.42 10 1 0.00 0.08 -0.24 -0.01 -0.07 0.20 0.03 -0.03 -0.31 11 1 -0.21 -0.25 -0.11 0.20 0.18 -0.13 0.10 0.16 0.13 12 1 0.00 0.08 0.24 0.01 0.07 0.20 0.03 -0.03 0.31 13 1 -0.21 0.25 0.11 -0.20 0.18 -0.13 0.10 -0.16 -0.13 14 1 0.00 -0.08 0.24 0.01 -0.07 0.20 0.03 0.03 0.31 15 1 0.00 -0.08 -0.24 -0.01 0.07 0.20 0.03 0.03 -0.31 16 1 -0.21 0.25 -0.11 0.20 -0.18 -0.13 0.10 -0.16 0.13 22 23 24 A" A' A" Frequencies -- 1081.2842 1284.8114 1286.6880 Red. masses -- 1.3313 1.3792 2.1734 Frc consts -- 0.9171 1.3414 2.1200 IR Inten -- 7.2250 0.8671 0.2275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 -0.09 -0.04 0.03 2 6 0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 -0.05 3 6 0.00 0.08 0.04 0.05 -0.04 0.01 -0.09 0.04 0.03 4 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 0.09 -0.04 0.03 5 6 -0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 -0.05 6 6 0.00 0.08 0.04 -0.05 -0.04 0.01 0.09 0.04 0.03 7 1 -0.16 -0.18 0.06 -0.06 -0.07 0.06 -0.02 0.02 -0.12 8 1 -0.03 0.00 -0.28 0.00 0.56 0.00 0.18 0.00 -0.06 9 1 0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.00 -0.06 10 1 0.02 -0.09 -0.37 -0.04 -0.21 -0.18 0.07 0.43 0.04 11 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 0.02 -0.02 -0.12 12 1 -0.02 0.09 -0.37 -0.04 -0.21 0.18 -0.07 -0.43 0.04 13 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 -0.02 -0.02 -0.12 14 1 -0.02 -0.09 -0.37 0.04 -0.21 -0.18 -0.07 0.43 0.04 15 1 0.02 0.09 -0.37 0.04 -0.21 0.18 0.07 -0.43 0.04 16 1 0.16 -0.18 0.06 0.06 -0.07 0.06 0.02 0.02 -0.12 25 26 27 A' A" A' Frequencies -- 1293.9504 1305.2194 1447.6876 Red. masses -- 2.0195 1.2587 1.3210 Frc consts -- 1.9922 1.2634 1.6312 IR Inten -- 0.5666 0.0000 3.9999 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.02 -0.05 -0.04 0.02 0.03 -0.01 -0.01 2 6 -0.17 0.00 0.04 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.09 -0.02 -0.02 0.05 -0.04 -0.02 -0.03 -0.01 0.01 4 6 0.09 -0.02 0.02 -0.05 0.04 -0.02 -0.03 -0.01 -0.01 5 6 -0.17 0.00 -0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.09 0.02 0.02 0.05 0.04 0.02 0.03 -0.01 0.01 7 1 -0.01 -0.04 0.09 -0.05 -0.03 -0.01 -0.27 -0.20 0.06 8 1 -0.17 0.00 0.03 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.17 0.00 -0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.06 0.42 0.16 0.05 0.19 0.04 0.03 -0.20 0.02 11 1 -0.01 -0.04 -0.09 0.05 0.03 -0.01 -0.27 -0.20 -0.06 12 1 0.06 0.42 -0.16 -0.05 -0.19 0.04 0.03 -0.20 -0.02 13 1 -0.01 0.04 0.09 0.05 -0.03 0.01 0.27 -0.20 -0.06 14 1 0.06 -0.41 -0.16 0.05 -0.19 -0.04 -0.03 -0.20 0.02 15 1 0.06 -0.41 0.16 -0.05 0.19 -0.04 -0.03 -0.20 -0.02 16 1 -0.01 0.04 -0.09 -0.05 0.03 0.01 0.27 -0.20 0.06 28 29 30 A" A" A' Frequencies -- 1460.1169 1542.4799 1556.7063 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4722 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.04 0.07 -0.01 -0.04 -0.06 0.01 2 6 0.00 0.08 0.00 -0.04 0.00 0.02 0.03 0.00 -0.02 3 6 -0.02 0.01 -0.01 0.04 -0.07 -0.01 -0.04 0.06 0.01 4 6 0.02 -0.01 -0.01 -0.04 0.07 -0.01 -0.04 0.06 -0.01 5 6 0.00 -0.08 0.00 0.04 0.00 0.02 0.03 0.00 0.02 6 6 -0.02 -0.01 0.01 -0.04 -0.07 -0.01 -0.04 -0.06 -0.01 7 1 -0.31 -0.19 0.03 -0.34 -0.16 0.03 0.33 0.16 -0.02 8 1 0.00 -0.24 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 9 1 0.00 0.24 0.00 0.05 0.00 0.00 0.04 0.00 0.00 10 1 -0.03 0.28 -0.05 -0.07 0.31 -0.05 -0.06 0.31 -0.07 11 1 0.31 0.19 0.03 0.34 0.16 0.03 0.33 0.16 0.02 12 1 0.03 -0.28 -0.05 0.07 -0.31 -0.05 -0.06 0.31 0.07 13 1 0.31 -0.19 -0.03 -0.34 0.16 0.03 0.33 -0.16 -0.02 14 1 -0.03 -0.28 0.05 0.07 0.31 -0.05 -0.06 -0.31 0.07 15 1 0.03 0.28 0.05 -0.07 -0.31 -0.05 -0.06 -0.31 -0.07 16 1 -0.31 0.19 -0.03 0.34 -0.16 0.03 0.33 -0.16 0.02 31 32 33 A' A" A" Frequencies -- 1575.1829 1639.2324 3135.1052 Red. masses -- 1.8790 3.4703 1.0843 Frc consts -- 2.7469 5.4941 6.2793 IR Inten -- 0.2021 0.0000 8.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 0.04 0.14 -0.02 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.06 0.00 -0.01 3 6 0.03 -0.09 0.01 -0.04 0.14 0.02 0.00 -0.01 0.00 4 6 0.03 -0.09 -0.01 0.04 -0.14 0.02 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.06 0.00 -0.01 6 6 -0.03 -0.09 0.01 -0.04 -0.14 -0.02 0.00 -0.01 0.00 7 1 0.26 0.05 0.05 -0.20 0.01 -0.01 0.06 -0.10 -0.02 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.67 0.00 0.12 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.67 0.00 0.12 10 1 -0.06 0.33 -0.09 -0.09 0.29 -0.02 0.03 0.00 0.00 11 1 0.26 0.05 -0.05 0.20 -0.01 -0.01 -0.06 0.10 -0.02 12 1 -0.06 0.33 0.09 0.09 -0.29 -0.02 -0.03 0.00 0.00 13 1 -0.26 0.05 -0.05 0.20 0.01 0.01 0.06 0.10 -0.02 14 1 0.06 0.33 -0.09 -0.09 -0.29 0.02 -0.03 0.00 0.00 15 1 0.06 0.33 0.09 0.09 0.29 0.02 0.03 0.00 0.00 16 1 -0.26 0.05 0.05 -0.20 -0.01 0.01 -0.06 -0.10 -0.02 34 35 36 A' A" A" Frequencies -- 3138.3108 3147.8594 3151.8370 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2995 6.1783 6.2131 IR Inten -- 33.3439 0.0000 10.7493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 2 6 -0.06 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 4 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 5 6 -0.06 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 7 1 -0.05 0.09 0.02 0.16 -0.26 -0.06 0.15 -0.25 -0.06 8 1 0.68 0.00 -0.12 0.00 0.00 0.00 0.12 0.00 -0.02 9 1 0.68 0.00 0.12 0.00 0.00 0.00 -0.12 0.00 -0.02 10 1 0.01 0.00 0.00 0.39 0.02 0.00 0.39 0.02 0.01 11 1 -0.05 0.09 -0.02 -0.16 0.26 -0.06 -0.15 0.25 -0.06 12 1 0.01 0.00 0.00 -0.39 -0.02 0.00 -0.39 -0.02 0.01 13 1 -0.05 -0.09 0.02 -0.16 -0.26 0.06 0.15 0.25 -0.06 14 1 0.01 0.00 0.00 0.39 -0.02 0.00 -0.39 0.02 0.01 15 1 0.01 0.00 0.00 -0.39 0.02 0.00 0.39 -0.02 0.01 16 1 -0.05 -0.09 -0.02 0.16 0.26 0.06 -0.15 -0.25 -0.06 37 38 39 A' A' A" Frequencies -- 3157.3333 3162.9657 3226.1914 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1980 6.2459 6.8472 IR Inten -- 31.5521 5.2463 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 4 6 -0.02 0.03 0.01 -0.02 0.03 0.00 0.04 0.03 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 7 1 0.17 -0.29 -0.07 -0.17 0.28 0.06 -0.19 0.33 0.08 8 1 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.36 0.02 0.01 0.31 0.03 0.00 11 1 0.17 -0.29 0.07 -0.17 0.28 -0.06 0.19 -0.33 0.08 12 1 -0.37 -0.02 0.00 0.36 0.02 -0.01 -0.31 -0.03 0.00 13 1 -0.17 -0.29 0.07 -0.17 -0.28 0.06 0.19 0.33 -0.08 14 1 0.37 -0.02 0.00 0.36 -0.02 -0.01 0.31 -0.03 0.00 15 1 0.37 -0.02 0.00 0.36 -0.02 0.01 -0.31 0.03 0.00 16 1 -0.17 -0.29 -0.07 -0.17 -0.28 -0.06 -0.19 -0.33 -0.08 40 41 42 A" A' A' Frequencies -- 3227.2876 3237.5044 3241.2805 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8459 6.8846 6.8975 IR Inten -- 1.2081 14.5907 48.4596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 4 6 0.04 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 7 1 0.18 -0.33 -0.07 0.17 -0.31 -0.07 -0.17 0.30 0.07 8 1 0.11 0.00 -0.02 0.00 0.00 0.00 -0.10 0.00 0.02 9 1 -0.11 0.00 -0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 10 1 -0.31 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 -0.07 0.17 -0.31 0.07 -0.17 0.30 -0.07 12 1 0.31 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.33 -0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.07 14 1 0.31 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 -0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.26456 505.94178 791.43152 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21320 0.17119 0.10944 Rotational constants (GHZ): 4.44228 3.56709 2.28035 1 imaginary frequencies ignored. Zero-point vibrational energy 369543.2 (Joules/Mol) 88.32294 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.97 376.50 488.20 553.76 577.78 (Kelvin) 581.19 628.91 1075.39 1106.98 1126.75 1196.57 1244.36 1382.16 1412.71 1423.49 1457.54 1467.78 1492.57 1497.36 1553.89 1555.72 1848.55 1851.25 1861.70 1877.92 2082.90 2100.78 2219.28 2239.75 2266.33 2358.49 4510.71 4515.32 4529.06 4534.78 4542.69 4550.80 4641.76 4643.34 4658.04 4663.47 Zero-point correction= 0.140752 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111342 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396007 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431751 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.519 77.218 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.557 11.499 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611689D-51 -51.213469 -117.923370 Total V=0 0.336989D+14 13.527616 31.148488 Vib (Bot) 0.144953D-63 -63.838774 -146.994210 Vib (Bot) 1 0.150228D+01 0.176750 0.406982 Vib (Bot) 2 0.741633D+00 -0.129811 -0.298901 Vib (Bot) 3 0.547469D+00 -0.261640 -0.602449 Vib (Bot) 4 0.468153D+00 -0.329613 -0.758961 Vib (Bot) 5 0.443331D+00 -0.353272 -0.813439 Vib (Bot) 6 0.439953D+00 -0.356594 -0.821087 Vib (Bot) 7 0.396392D+00 -0.401876 -0.925353 Vib (V=0) 0.798567D+01 0.902311 2.077648 Vib (V=0) 1 0.208330D+01 0.318752 0.733953 Vib (V=0) 2 0.139444D+01 0.144399 0.332491 Vib (V=0) 3 0.124143D+01 0.093923 0.216266 Vib (V=0) 4 0.118496D+01 0.073703 0.169707 Vib (V=0) 5 0.116824D+01 0.067531 0.155497 Vib (V=0) 6 0.116600D+01 0.066699 0.153581 Vib (V=0) 7 0.113806D+01 0.056167 0.129329 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144380D+06 5.159508 11.880206 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001143 0.000003583 0.000013192 2 6 -0.000006579 -0.000004103 -0.000013976 3 6 0.000004567 -0.000003306 0.000002991 4 6 0.000004567 -0.000003306 -0.000002991 5 6 -0.000006579 -0.000004103 0.000013976 6 6 0.000001143 0.000003583 -0.000013192 7 1 0.000000365 0.000000621 -0.000000106 8 1 -0.000000851 0.000001376 0.000004296 9 1 -0.000000851 0.000001376 -0.000004296 10 1 0.000000223 0.000000524 0.000001485 11 1 0.000000365 0.000000621 0.000000106 12 1 0.000000223 0.000000524 -0.000001485 13 1 0.000000657 0.000000044 -0.000000093 14 1 0.000000476 0.000001260 0.000003022 15 1 0.000000476 0.000001260 -0.000003022 16 1 0.000000657 0.000000044 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013976 RMS 0.000004654 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006623 RMS 0.000002062 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 --- -0.03655 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02990 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05329 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06972 0.07568 0.10574 0.10823 Eigenvalues --- 0.12096 0.13133 0.17793 0.34708 0.34951 Eigenvalues --- 0.35541 0.35677 0.35875 0.36080 0.36101 Eigenvalues --- 0.36144 0.36167 0.36387 0.37919 0.43332 Eigenvalues --- 0.43572 0.51521 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D21 D6 1 -0.57602 0.57596 -0.11797 0.11797 0.11796 D41 D33 D18 D5 D38 1 -0.11796 -0.11570 0.11570 0.11569 -0.11569 Angle between quadratic step and forces= 64.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006348 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.52D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 -0.00001 0.00000 -0.00001 -0.00001 2.63281 R2 4.16996 0.00001 0.00000 0.00026 0.00026 4.17022 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R6 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.16977 0.00000 0.00000 0.00045 0.00045 4.17022 R8 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63283 -0.00001 0.00000 -0.00001 -0.00001 2.63281 R14 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.80636 0.00000 0.00000 -0.00005 -0.00005 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07587 0.00000 0.00000 0.00002 0.00002 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57969 0.00000 0.00000 -0.00006 -0.00006 1.57963 A6 1.99710 0.00000 0.00000 0.00003 0.00003 1.99713 A7 2.13394 0.00001 0.00000 0.00007 0.00007 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04459 A10 1.80640 0.00000 0.00000 -0.00008 -0.00008 1.80632 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07584 0.00000 0.00000 0.00005 0.00005 2.07589 A13 1.77945 0.00000 0.00000 -0.00003 -0.00003 1.77942 A14 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A15 1.99710 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80640 0.00000 0.00000 -0.00008 -0.00008 1.80632 A17 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A18 1.77945 0.00000 0.00000 -0.00003 -0.00003 1.77942 A19 2.07584 0.00000 0.00000 0.00005 0.00005 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99710 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13394 0.00001 0.00000 0.00007 0.00007 2.13401 A23 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80636 0.00000 0.00000 -0.00005 -0.00005 1.80632 A26 1.57969 0.00000 0.00000 -0.00006 -0.00006 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07587 0.00000 0.00000 0.00002 0.00002 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99710 0.00000 0.00000 0.00003 0.00003 1.99713 D1 1.12028 0.00000 0.00000 0.00010 0.00010 1.12038 D2 -1.64524 0.00000 0.00000 -0.00011 -0.00011 -1.64535 D3 3.08338 0.00000 0.00000 0.00007 0.00007 3.08345 D4 0.31786 0.00000 0.00000 -0.00014 -0.00014 0.31772 D5 -0.59417 0.00000 0.00000 0.00019 0.00019 -0.59399 D6 2.92349 0.00000 0.00000 -0.00002 -0.00002 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D10 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12029 0.00000 0.00000 -0.00008 -0.00008 -1.12038 D17 -3.08345 0.00000 0.00000 0.00000 0.00000 -3.08345 D18 0.59416 0.00000 0.00000 -0.00017 -0.00017 0.59399 D19 1.64522 0.00000 0.00000 0.00013 0.00013 1.64535 D20 -0.31793 0.00000 0.00000 0.00021 0.00021 -0.31772 D21 -2.92351 0.00000 0.00000 0.00004 0.00004 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09410 0.00000 0.00000 0.00003 0.00003 2.09413 D24 -2.17980 0.00000 0.00000 0.00004 0.00004 -2.17976 D25 2.17980 0.00000 0.00000 -0.00004 -0.00004 2.17976 D26 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09410 0.00000 0.00000 -0.00003 -0.00003 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D31 1.12029 0.00000 0.00000 0.00008 0.00008 1.12038 D32 -1.64522 0.00000 0.00000 -0.00013 -0.00013 -1.64535 D33 -0.59416 0.00000 0.00000 0.00017 0.00017 -0.59399 D34 2.92351 0.00000 0.00000 -0.00004 -0.00004 2.92347 D35 3.08345 0.00000 0.00000 0.00000 0.00000 3.08345 D36 0.31793 0.00000 0.00000 -0.00021 -0.00021 0.31772 D37 -1.12028 0.00000 0.00000 -0.00010 -0.00010 -1.12038 D38 0.59417 0.00000 0.00000 -0.00019 -0.00019 0.59399 D39 -3.08338 0.00000 0.00000 -0.00007 -0.00007 -3.08345 D40 1.64524 0.00000 0.00000 0.00011 0.00011 1.64535 D41 -2.92349 0.00000 0.00000 0.00002 0.00002 -2.92347 D42 -0.31786 0.00000 0.00000 0.00014 0.00014 -0.31772 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-3.515856D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2065 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.497 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7243 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9384 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9537 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5096 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4253 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2658 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1461 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1473 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4989 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9368 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9551 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5091 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4255 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4989 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5091 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9551 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9368 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4255 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2658 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1473 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1461 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.497 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5096 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9384 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7243 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4253 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1872 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2655 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6647 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2119 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0437 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5036 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9846 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8918 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8918 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1236 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9846 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1236 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1881 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6686 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0428 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2643 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2161 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5047 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9831 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8931 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8931 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1238 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9831 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1238 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1881 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2643 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0428 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5047 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6686 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2161 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1872 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0437 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6647 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2655 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5036 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d)|C6H10|LNW13|05-Nov -2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||bnbvjmjh||0,1|C,0.371752025,-1.1755092669,1.1033236135|C,0.37 0656999,0.1792449158,1.4284971425|C,-0.6905796708,1.0213567639,1.10327 4427|C,-0.6905796708,1.0213567639,-1.103274427|C,0.370656999,0.1792449 158,-1.4284971425|C,0.371752025,-1.1755092669,-1.1033236135|H,1.244487 6949,-1.7831051813,1.3284607426|H,1.3385205716,0.647259361,1.614911875 3|H,1.3385205716,0.647259361,-1.6149118753|H,-0.5691529854,-1.71941759 84,-1.1129897508|H,1.2444876949,-1.7831051813,-1.3284607426|H,-0.56915 29854,-1.7194175984,1.1129897508|H,-0.6249267322,2.082732382,1.3284363 829|H,-1.7011730484,0.6215560994,1.1129318445|H,-1.7011730484,0.621556 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YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 05 15:18:01 2015.