Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1920. 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 02-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5_631Gd.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=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=-5/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45348 0.00123 0.31434 H 1.8057 0.00014 1.33111 C 1.10535 -1.20912 -0.25248 H 1.38406 -2.12984 0.22454 H 0.92861 -1.27469 -1.30843 C 1.10973 1.20905 -0.25154 H 1.38354 2.13039 0.22695 H 0.92434 1.27586 -1.30572 C -1.4539 0.00027 -0.31417 H -1.80666 -0.00108 -1.33073 C -1.11052 1.20833 0.25145 H -1.38494 2.12954 -0.22692 H -0.92438 1.27491 1.30557 C -1.10424 -1.20963 0.25242 H -1.38199 -2.13043 -0.22502 H -0.92765 -1.27563 1.30848 Add virtual bond connecting atoms C11 and C6 Dist= 4.30D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.28D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3811 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3774 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0738 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0726 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2665 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0737 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0724 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.2765 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3774 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.381 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0737 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0725 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0738 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0728 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.9977 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.0843 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 122.4768 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.2455 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.9429 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 98.888 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 115.3208 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 98.8526 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 93.3626 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 120.3804 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 120.1063 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 98.7629 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 115.3845 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 98.6573 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 92.7862 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.0847 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.0023 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 122.4662 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 98.7822 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 98.6593 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 92.7438 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 120.3873 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 120.0872 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 115.4044 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 98.9304 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 98.8186 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 93.3725 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 120.2244 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.9655 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.3114 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -13.3823 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -168.5042 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 92.3707 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -179.4093 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 25.4688 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -73.6564 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 12.9334 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 169.0444 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -92.547 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 178.949 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -24.9399 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 73.4686 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 55.0178 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 177.7041 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -66.0295 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.724 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -59.5897 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 56.6767 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -65.9973 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 56.6891 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 172.9555 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9148 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.6851 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.0995 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -177.6719 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 59.5578 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.6576 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 66.125 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -56.6454 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -172.8608 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -92.5719 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 12.9256 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 169.0624 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 73.4178 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 178.9153 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -24.9479 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 92.3829 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -13.3499 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -168.4488 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -73.6178 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -179.3505 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 25.5506 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453476 0.001225 0.314344 2 1 0 1.805698 0.000144 1.331110 3 6 0 1.105348 -1.209118 -0.252480 4 1 0 1.384063 -2.129841 0.224539 5 1 0 0.928611 -1.274693 -1.308426 6 6 0 1.109730 1.209052 -0.251536 7 1 0 1.383541 2.130394 0.226954 8 1 0 0.924342 1.275862 -1.305725 9 6 0 -1.453895 0.000273 -0.314170 10 1 0 -1.806657 -0.001081 -1.330726 11 6 0 -1.110522 1.208332 0.251445 12 1 0 -1.384936 2.129539 -0.226921 13 1 0 -0.924382 1.274913 1.305569 14 6 0 -1.104244 -1.209626 0.252423 15 1 0 -1.381989 -2.130434 -0.225017 16 1 0 -0.927647 -1.275629 1.308482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076046 0.000000 3 C 1.381091 2.112004 0.000000 4 H 2.134086 2.437029 1.073759 0.000000 5 H 2.129983 3.059679 1.072641 1.813476 0.000000 6 C 1.377399 2.109644 2.418174 3.383801 2.705329 7 H 2.132109 2.436256 3.385202 4.260236 3.762841 8 H 2.128216 3.058944 2.705035 3.761896 2.550559 9 C 2.974531 3.651287 2.831282 3.589094 2.879309 10 H 3.651674 4.487146 3.331928 4.138981 3.017329 11 C 2.834633 3.336125 3.317843 4.167382 3.571648 12 H 3.588770 4.140281 4.165189 5.100342 4.255696 13 H 2.873851 3.013142 3.566193 4.253222 4.094758 14 C 2.830534 3.330896 2.266544 2.653157 2.563783 15 H 3.588139 4.137903 2.652626 2.802346 2.691643 16 H 2.878960 3.016502 2.563999 2.692325 3.208411 6 7 8 9 10 6 C 0.000000 7 H 1.073684 0.000000 8 H 1.072448 1.813890 0.000000 9 C 2.835003 3.589049 2.875121 0.000000 10 H 3.336823 4.140884 3.014890 1.076025 0.000000 11 C 2.276513 2.659163 2.563203 1.377400 2.109633 12 H 2.659184 2.805435 2.688001 2.132168 2.436345 13 H 2.562524 2.687334 3.199475 2.128062 3.058860 14 C 3.317477 4.164787 3.566600 1.380992 2.111948 15 H 4.166718 5.099715 4.253228 2.133784 2.436613 16 H 3.571863 4.255853 4.095613 2.130226 3.059828 11 12 13 14 15 11 C 0.000000 12 H 1.073667 0.000000 13 H 1.072501 1.814118 0.000000 14 C 2.417966 3.385052 2.704515 0.000000 15 H 3.383500 4.259975 3.761448 1.073769 0.000000 16 H 2.705704 3.763210 2.550546 1.072755 1.813487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453476 -0.001225 0.314344 2 1 0 -1.805698 -0.000144 1.331110 3 6 0 -1.105348 1.209118 -0.252480 4 1 0 -1.384063 2.129841 0.224539 5 1 0 -0.928611 1.274693 -1.308426 6 6 0 -1.109730 -1.209052 -0.251536 7 1 0 -1.383541 -2.130394 0.226954 8 1 0 -0.924342 -1.275862 -1.305725 9 6 0 1.453895 -0.000273 -0.314170 10 1 0 1.806657 0.001081 -1.330726 11 6 0 1.110522 -1.208332 0.251445 12 1 0 1.384936 -2.129539 -0.226921 13 1 0 0.924382 -1.274913 1.305569 14 6 0 1.104244 1.209626 0.252423 15 1 0 1.381989 2.130434 -0.225017 16 1 0 0.927647 1.275629 1.308482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5497338 3.5237606 2.2727575 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1095920288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550183981 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.63D-01 2.51D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.79D-02 8.75D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.43D-04 3.40D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.24D-10 4.38D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D-13 1.10D-07. 1 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.31D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 248 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18031 -10.18030 -10.17961 -10.17959 -10.16925 Alpha occ. eigenvalues -- -10.16921 -0.79910 -0.76321 -0.68433 -0.64281 Alpha occ. eigenvalues -- -0.55172 -0.54604 -0.47301 -0.46093 -0.43188 Alpha occ. eigenvalues -- -0.41312 -0.37468 -0.36163 -0.35585 -0.35102 Alpha occ. eigenvalues -- -0.33954 -0.22258 -0.21790 Alpha virt. eigenvalues -- -0.00134 0.02684 0.10827 0.11443 0.12384 Alpha virt. eigenvalues -- 0.13756 0.15149 0.15744 0.19343 0.19478 Alpha virt. eigenvalues -- 0.20512 0.20666 0.22872 0.31897 0.32161 Alpha virt. eigenvalues -- 0.37456 0.37639 0.49937 0.50626 0.51284 Alpha virt. eigenvalues -- 0.51553 0.56130 0.57911 0.60473 0.64825 Alpha virt. eigenvalues -- 0.64827 0.66322 0.66797 0.67370 0.71588 Alpha virt. eigenvalues -- 0.78824 0.83039 0.84008 0.86406 0.87431 Alpha virt. eigenvalues -- 0.87704 0.88496 0.90639 0.94414 0.96155 Alpha virt. eigenvalues -- 0.97181 0.98496 0.99943 1.07828 1.11512 Alpha virt. eigenvalues -- 1.17497 1.19110 1.21077 1.35799 1.38917 Alpha virt. eigenvalues -- 1.40278 1.49961 1.54614 1.54681 1.68813 Alpha virt. eigenvalues -- 1.71753 1.75933 1.77833 1.83137 1.87043 Alpha virt. eigenvalues -- 1.98167 2.00131 2.03313 2.03482 2.04932 Alpha virt. eigenvalues -- 2.11393 2.14386 2.23215 2.26699 2.28356 Alpha virt. eigenvalues -- 2.30797 2.31191 2.34081 2.53208 2.55820 Alpha virt. eigenvalues -- 2.57489 2.59090 2.77933 2.82970 2.91132 Alpha virt. eigenvalues -- 2.93286 4.16771 4.27433 4.27950 4.38418 Alpha virt. eigenvalues -- 4.40749 4.48725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.704124 0.376955 0.569995 -0.027311 -0.034399 0.575527 2 H 0.376955 0.619768 -0.055502 -0.007342 0.006061 -0.055418 3 C 0.569995 -0.055502 5.077180 0.364176 0.374051 -0.044767 4 H -0.027311 -0.007342 0.364176 0.569903 -0.043193 0.005519 5 H -0.034399 0.006061 0.374051 -0.043193 0.566664 -0.010364 6 C 0.575527 -0.055418 -0.044767 0.005519 -0.010364 5.075773 7 H -0.027312 -0.007429 0.005540 -0.000229 -0.000027 0.364289 8 H -0.034408 0.006094 -0.010450 -0.000023 0.005732 0.374217 9 C -0.029480 -0.000116 -0.022052 0.000844 -0.002997 -0.021840 10 H -0.000117 0.000020 -0.000657 -0.000021 0.001012 -0.000695 11 C -0.021844 -0.000694 -0.018661 0.000350 -0.000002 0.106482 12 H 0.000827 -0.000021 0.000343 -0.000001 -0.000024 -0.004537 13 H -0.003008 0.001014 -0.000004 -0.000024 0.000065 -0.009805 14 C -0.022065 -0.000660 0.111847 -0.004920 -0.010025 -0.018681 15 H 0.000845 -0.000021 -0.004929 -0.000225 -0.000968 0.000351 16 H -0.003010 0.001013 -0.010036 -0.000966 0.001096 -0.000004 7 8 9 10 11 12 1 C -0.027312 -0.034408 -0.029480 -0.000117 -0.021844 0.000827 2 H -0.007429 0.006094 -0.000116 0.000020 -0.000694 -0.000021 3 C 0.005540 -0.010450 -0.022052 -0.000657 -0.018661 0.000343 4 H -0.000229 -0.000023 0.000844 -0.000021 0.000350 -0.000001 5 H -0.000027 0.005732 -0.002997 0.001012 -0.000002 -0.000024 6 C 0.364289 0.374217 -0.021840 -0.000695 0.106482 -0.004537 7 H 0.569909 -0.043364 0.000827 -0.000021 -0.004533 -0.000229 8 H -0.043364 0.566651 -0.002995 0.001010 -0.009778 -0.000969 9 C 0.000827 -0.002995 4.704159 0.376962 0.575509 -0.027319 10 H -0.000021 0.001010 0.376962 0.619771 -0.055421 -0.007427 11 C -0.004533 -0.009778 0.575509 -0.055421 5.075697 0.364291 12 H -0.000229 -0.000969 -0.027319 -0.007427 0.364291 0.569876 13 H -0.000971 0.001081 -0.034431 0.006096 0.374215 -0.043338 14 C 0.000344 -0.000003 0.570002 -0.055493 -0.044790 0.005543 15 H -0.000001 -0.000024 -0.027328 -0.007351 0.005524 -0.000229 16 H -0.000024 0.000065 -0.034382 0.006058 -0.010360 -0.000027 13 14 15 16 1 C -0.003008 -0.022065 0.000845 -0.003010 2 H 0.001014 -0.000660 -0.000021 0.001013 3 C -0.000004 0.111847 -0.004929 -0.010036 4 H -0.000024 -0.004920 -0.000225 -0.000966 5 H 0.000065 -0.010025 -0.000968 0.001096 6 C -0.009805 -0.018681 0.000351 -0.000004 7 H -0.000971 0.000344 -0.000001 -0.000024 8 H 0.001081 -0.000003 -0.000024 0.000065 9 C -0.034431 0.570002 -0.027328 -0.034382 10 H 0.006096 -0.055493 -0.007351 0.006058 11 C 0.374215 -0.044790 0.005524 -0.010360 12 H -0.043338 0.005543 -0.000229 -0.000027 13 H 0.566682 -0.010446 -0.000023 0.005732 14 C -0.010446 5.077213 0.364164 0.374059 15 H -0.000023 0.364164 0.569975 -0.043195 16 H 0.005732 0.374059 -0.043195 0.566676 Mulliken charges: 1 1 C -0.025319 2 H 0.116278 3 C -0.336074 4 H 0.143463 5 H 0.147319 6 C -0.336048 7 H 0.143233 8 H 0.147165 9 C -0.025364 10 H 0.116275 11 C -0.335986 12 H 0.143240 13 H 0.147168 14 C -0.336089 15 H 0.143437 16 H 0.147305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090959 3 C -0.045293 6 C -0.045650 9 C 0.090911 11 C -0.045579 14 C -0.045348 APT charges: 1 1 C -0.454565 2 H 0.420539 3 C -0.845749 4 H 0.503906 5 H 0.358119 6 C -0.841727 7 H 0.503292 8 H 0.356324 9 C -0.454272 10 H 0.420657 11 C -0.841583 12 H 0.503306 13 H 0.356004 14 C -0.846272 15 H 0.503650 16 H 0.358371 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.034026 3 C 0.016276 6 C 0.017889 9 C -0.033615 11 C 0.017726 14 C 0.015750 Electronic spatial extent (au): = 603.4491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.0039 Z= 0.0000 Tot= 0.0040 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7110 YY= -35.5363 ZZ= -35.8678 XY= -0.0033 XZ= -1.6796 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0060 YY= 2.1687 ZZ= 1.8372 XY= -0.0033 XZ= -1.6796 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0459 ZZZ= 0.0003 XYY= -0.0043 XXY= 0.0676 XXZ= -0.0038 XZZ= -0.0011 YZZ= 0.0036 YYZ= -0.0016 XYZ= 0.0242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.8755 YYYY= -312.6705 ZZZZ= -91.8405 XXXY= -0.0239 XXXZ= -11.3073 YYYX= -0.0146 YYYZ= -0.0002 ZZZX= -1.5076 ZZZY= 0.0024 XXYY= -118.0178 XXZZ= -80.4594 YYZZ= -69.3023 XXYZ= 0.0021 YYXZ= -3.8313 ZZXY= 0.0033 N-N= 2.261095920288D+02 E-N=-9.945616984186D+02 KE= 2.324360003972D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 132.159 -0.015 136.192 -2.540 -0.002 79.204 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005713434 -0.001044222 -0.002319553 2 1 0.002529270 0.000008081 0.009938183 3 6 -0.011276045 -0.002190849 0.004623514 4 1 0.002893520 -0.008321907 0.003464967 5 1 -0.001628840 -0.000828419 -0.009344732 6 6 -0.010051927 0.003222774 0.003702910 7 1 0.002910836 0.008352326 0.003490549 8 1 -0.001563728 0.000821961 -0.009423217 9 6 -0.005645805 -0.000944002 0.002281432 10 1 -0.002529943 0.000000060 -0.009953154 11 6 0.010061404 0.003210189 -0.003641532 12 1 -0.002929772 0.008364617 -0.003472303 13 1 0.001539670 0.000859402 0.009380208 14 6 0.011247879 -0.002375536 -0.004543154 15 1 -0.002905449 -0.008335296 -0.003440668 16 1 0.001635495 -0.000799178 0.009256550 ------------------------------------------------------------------- Cartesian Forces: Max 0.011276045 RMS 0.005713413 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013596455 RMS 0.004376907 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 --- -0.03149 0.00393 0.00646 0.01022 0.01322 Eigenvalues --- 0.01504 0.02267 0.02335 0.03067 0.03076 Eigenvalues --- 0.03408 0.03424 0.04096 0.04490 0.04650 Eigenvalues --- 0.05235 0.05362 0.05393 0.05586 0.05688 Eigenvalues --- 0.05770 0.06476 0.06570 0.09630 0.12448 Eigenvalues --- 0.12495 0.13030 0.14492 0.37981 0.38042 Eigenvalues --- 0.38471 0.38843 0.38856 0.38982 0.38991 Eigenvalues --- 0.39217 0.39319 0.39358 0.39761 0.47668 Eigenvalues --- 0.50132 0.55081 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A25 A12 1 0.59928 -0.58258 -0.10692 -0.10679 0.10561 A19 D4 D41 D1 D38 1 0.10539 0.10267 0.10260 0.10128 0.10115 RFO step: Lambda0=2.481977020D-05 Lambda=-8.02685155D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.02861451 RMS(Int)= 0.00108609 Iteration 2 RMS(Cart)= 0.00127310 RMS(Int)= 0.00033643 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00033643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03343 0.01022 0.00000 0.01700 0.01700 2.05044 R2 2.60988 0.01246 0.00000 0.01761 0.01761 2.62749 R3 2.60291 0.01357 0.00000 0.02279 0.02279 2.62569 R4 2.02911 0.00943 0.00000 0.01658 0.01658 2.04569 R5 2.02700 0.00952 0.00000 0.01614 0.01614 2.04313 R6 4.28315 -0.00628 0.00000 -0.18680 -0.18677 4.09638 R7 2.02897 0.00946 0.00000 0.01664 0.01664 2.04561 R8 2.02663 0.00959 0.00000 0.01632 0.01632 2.04295 R9 4.30199 -0.00485 0.00000 -0.20922 -0.20925 4.09274 R10 2.03339 0.01023 0.00000 0.01703 0.01703 2.05042 R11 2.60291 0.01360 0.00000 0.02279 0.02279 2.62570 R12 2.60970 0.01257 0.00000 0.01773 0.01774 2.62743 R13 2.02894 0.00947 0.00000 0.01666 0.01666 2.04560 R14 2.02673 0.00954 0.00000 0.01626 0.01626 2.04299 R15 2.02913 0.00943 0.00000 0.01657 0.01657 2.04570 R16 2.02721 0.00943 0.00000 0.01601 0.01601 2.04322 A1 2.05945 -0.00030 0.00000 -0.00022 -0.00045 2.05900 A2 2.06096 -0.00033 0.00000 -0.00130 -0.00151 2.05945 A3 2.13762 0.00052 0.00000 -0.00991 -0.01082 2.12681 A4 2.09868 0.00032 0.00000 -0.00542 -0.00603 2.09265 A5 2.09340 -0.00025 0.00000 -0.00711 -0.00779 2.08561 A6 1.72592 0.00055 0.00000 0.02365 0.02383 1.74975 A7 2.01273 -0.00025 0.00000 -0.01088 -0.01135 2.00137 A8 1.72530 0.00035 0.00000 0.02004 0.01993 1.74523 A9 1.62949 -0.00052 0.00000 0.01172 0.01180 1.64128 A10 2.10103 0.00039 0.00000 -0.00704 -0.00789 2.09315 A11 2.09625 -0.00028 0.00000 -0.00899 -0.01001 2.08624 A12 1.72374 0.00010 0.00000 0.02709 0.02721 1.75095 A13 2.01384 -0.00028 0.00000 -0.01159 -0.01238 2.00146 A14 1.72189 0.00054 0.00000 0.02161 0.02158 1.74347 A15 1.61943 -0.00026 0.00000 0.01960 0.01972 1.63914 A16 2.06097 -0.00034 0.00000 -0.00133 -0.00154 2.05943 A17 2.05953 -0.00032 0.00000 -0.00030 -0.00052 2.05901 A18 2.13744 0.00055 0.00000 -0.00975 -0.01066 2.12678 A19 1.72407 0.00007 0.00000 0.02688 0.02700 1.75107 A20 1.72193 0.00055 0.00000 0.02159 0.02156 1.74348 A21 1.61869 -0.00023 0.00000 0.02009 0.02020 1.63888 A22 2.10115 0.00039 0.00000 -0.00712 -0.00796 2.09320 A23 2.09592 -0.00026 0.00000 -0.00878 -0.00980 2.08611 A24 2.01419 -0.00030 0.00000 -0.01180 -0.01259 2.00159 A25 1.72666 0.00048 0.00000 0.02318 0.02336 1.75002 A26 1.72471 0.00039 0.00000 0.02040 0.02028 1.74499 A27 1.62966 -0.00051 0.00000 0.01170 0.01178 1.64144 A28 2.09831 0.00034 0.00000 -0.00524 -0.00584 2.09247 A29 2.09379 -0.00027 0.00000 -0.00733 -0.00800 2.08579 A30 2.01256 -0.00025 0.00000 -0.01081 -0.01129 2.00128 D1 -0.23356 -0.00073 0.00000 -0.04490 -0.04479 -0.27835 D2 -2.94095 -0.00019 0.00000 0.01926 0.01915 -2.92180 D3 1.61217 0.00015 0.00000 -0.00719 -0.00720 1.60497 D4 -3.13128 -0.00010 0.00000 0.00970 0.00972 -3.12156 D5 0.44451 0.00044 0.00000 0.07385 0.07366 0.51817 D6 -1.28555 0.00078 0.00000 0.04740 0.04730 -1.23824 D7 0.22573 0.00070 0.00000 0.05165 0.05143 0.27716 D8 2.95038 0.00017 0.00000 -0.02719 -0.02701 2.92338 D9 -1.61525 -0.00015 0.00000 0.01028 0.01024 -1.60501 D10 3.12325 0.00007 0.00000 -0.00285 -0.00295 3.12030 D11 -0.43528 -0.00046 0.00000 -0.08169 -0.08139 -0.51667 D12 1.28227 -0.00077 0.00000 -0.04422 -0.04414 1.23812 D13 0.96024 -0.00073 0.00000 -0.00530 -0.00568 0.95456 D14 3.10152 -0.00012 0.00000 0.00164 0.00155 3.10307 D15 -1.15243 -0.00043 0.00000 -0.00413 -0.00437 -1.15680 D16 3.10187 -0.00014 0.00000 0.00148 0.00139 3.10326 D17 -1.04004 0.00047 0.00000 0.00842 0.00862 -1.03142 D18 0.98919 0.00016 0.00000 0.00265 0.00270 0.99189 D19 -1.15187 -0.00045 0.00000 -0.00441 -0.00464 -1.15651 D20 0.98941 0.00016 0.00000 0.00254 0.00259 0.99200 D21 3.01864 -0.00015 0.00000 -0.00324 -0.00333 3.01531 D22 -0.95844 0.00075 0.00000 0.00410 0.00441 -0.95404 D23 -3.10119 0.00017 0.00000 -0.00204 -0.00198 -3.10317 D24 1.15365 0.00045 0.00000 0.00333 0.00355 1.15721 D25 -3.10096 0.00016 0.00000 -0.00217 -0.00211 -3.10307 D26 1.03948 -0.00042 0.00000 -0.00832 -0.00850 1.03098 D27 -0.98886 -0.00014 0.00000 -0.00295 -0.00296 -0.99183 D28 1.15410 0.00042 0.00000 0.00306 0.00328 1.15738 D29 -0.98865 -0.00016 0.00000 -0.00309 -0.00310 -0.99175 D30 -3.01699 0.00012 0.00000 0.00229 0.00243 -3.01456 D31 -1.61569 -0.00013 0.00000 0.01050 0.01046 -1.60522 D32 0.22559 0.00070 0.00000 0.05169 0.05147 0.27706 D33 2.95070 0.00015 0.00000 -0.02745 -0.02726 2.92344 D34 1.28138 -0.00075 0.00000 -0.04369 -0.04362 1.23776 D35 3.12266 0.00008 0.00000 -0.00251 -0.00261 3.12005 D36 -0.43542 -0.00046 0.00000 -0.08164 -0.08134 -0.51677 D37 1.61239 0.00016 0.00000 -0.00728 -0.00729 1.60510 D38 -0.23300 -0.00073 0.00000 -0.04516 -0.04505 -0.27805 D39 -2.93999 -0.00021 0.00000 0.01883 0.01872 -2.92127 D40 -1.28487 0.00078 0.00000 0.04701 0.04692 -1.23795 D41 -3.13026 -0.00012 0.00000 0.00913 0.00916 -3.12110 D42 0.44594 0.00041 0.00000 0.07312 0.07292 0.51886 Item Value Threshold Converged? Maximum Force 0.013596 0.000450 NO RMS Force 0.004377 0.000300 NO Maximum Displacement 0.101686 0.001800 NO RMS Displacement 0.029336 0.001200 NO Predicted change in Energy=-4.083735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437373 0.000723 0.319082 2 1 0 1.795142 0.000527 1.343446 3 6 0 1.057614 -1.214689 -0.239307 4 1 0 1.357182 -2.142103 0.231899 5 1 0 0.894286 -1.282617 -1.305918 6 6 0 1.055950 1.214954 -0.238365 7 1 0 1.352791 2.142853 0.233519 8 1 0 0.891015 1.283433 -1.304596 9 6 0 -1.437472 -0.000243 -0.318987 10 1 0 -1.795482 -0.000661 -1.343258 11 6 0 -1.056712 1.214245 0.238364 12 1 0 -1.354173 2.141967 -0.233460 13 1 0 -0.891540 1.282691 1.304582 14 6 0 -1.056617 -1.215353 0.239230 15 1 0 -1.355411 -2.142882 -0.232257 16 1 0 -0.893410 -1.283532 1.305892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085044 0.000000 3 C 1.390410 2.127394 0.000000 4 H 2.146097 2.453203 1.082531 0.000000 5 H 2.140685 3.078495 1.081180 1.821502 0.000000 6 C 1.389456 2.126820 2.429644 3.403193 2.720968 7 H 2.145506 2.452993 3.403495 4.284958 3.783377 8 H 2.140136 3.078217 2.720883 3.783176 2.566053 9 C 2.944803 3.635034 2.776091 3.563865 2.838241 10 H 3.635207 4.484524 3.291311 4.123856 2.979875 11 C 2.774818 3.290499 3.255497 4.134247 3.524985 12 H 3.561314 4.121963 4.133265 5.091292 4.234797 13 H 2.835223 2.977199 3.524159 4.235164 4.072431 14 C 2.775824 3.290924 2.167710 2.585603 2.489584 15 H 3.563518 4.123472 2.585398 2.752018 2.637032 16 H 2.838249 2.979686 2.489754 2.637380 3.165029 6 7 8 9 10 6 C 0.000000 7 H 1.082490 0.000000 8 H 1.081084 1.821438 0.000000 9 C 2.774951 3.561416 2.835683 0.000000 10 H 3.290771 4.122195 2.977861 1.085036 0.000000 11 C 2.165782 2.582254 2.485791 1.389460 2.126807 12 H 2.582260 2.746947 2.631593 2.145534 2.453010 13 H 2.485556 2.631363 3.159955 2.140079 3.078175 14 C 3.255369 4.133137 3.524287 1.390377 2.127362 15 H 4.133977 5.091053 4.235088 2.145963 2.452978 16 H 3.525219 4.235034 4.072853 2.140810 3.078553 11 12 13 14 15 11 C 0.000000 12 H 1.082482 0.000000 13 H 1.081105 1.821526 0.000000 14 C 2.429598 3.403464 2.720744 0.000000 15 H 3.403088 4.284849 3.783068 1.082538 0.000000 16 H 2.721245 3.783642 2.566224 1.081227 1.821491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442191 -0.000514 0.296421 2 1 0 -1.816038 -0.000273 1.315027 3 6 0 -1.053462 1.214838 -0.255893 4 1 0 -1.360236 2.142298 0.210563 5 1 0 -0.873354 1.282759 -1.319799 6 6 0 -1.052269 -1.214805 -0.254983 7 1 0 -1.356673 -2.142658 0.212148 8 1 0 -0.870585 -1.283292 -1.318488 9 6 0 1.442341 -0.000075 -0.296321 10 1 0 1.816428 0.000297 -1.314831 11 6 0 1.052628 -1.214503 0.254939 12 1 0 1.357304 -2.142270 -0.212168 13 1 0 0.870682 -1.282941 1.318423 14 6 0 1.052975 1.215095 0.255862 15 1 0 1.359327 2.142578 -0.210842 16 1 0 0.873013 1.283282 1.319824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5171293 3.7105303 2.3367389 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3811542575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000005 0.006937 0.000092 Ang= -0.79 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554299277 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005112131 -0.000625763 -0.001702458 2 1 0.000650369 0.000003299 0.003744295 3 6 -0.007433500 -0.000869367 0.002759928 4 1 0.001367036 -0.003102847 0.001059962 5 1 0.000124240 -0.000475600 -0.003591649 6 6 -0.007554703 0.001479490 0.002408039 7 1 0.001442232 0.003123677 0.001045442 8 1 0.000254552 0.000474212 -0.003670340 9 6 -0.005085493 -0.000590044 0.001684944 10 1 -0.000646548 0.000000715 -0.003751270 11 6 0.007558379 0.001473140 -0.002380518 12 1 -0.001450767 0.003127540 -0.001038672 13 1 -0.000264753 0.000489231 0.003654833 14 6 0.007415846 -0.000939923 -0.002730356 15 1 -0.001373344 -0.003107347 -0.001049306 16 1 -0.000115676 -0.000460411 0.003557123 ------------------------------------------------------------------- Cartesian Forces: Max 0.007558379 RMS 0.003058467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005721421 RMS 0.001764652 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 --- -0.03154 0.00393 0.00651 0.01022 0.01322 Eigenvalues --- 0.01506 0.02267 0.02335 0.03065 0.03074 Eigenvalues --- 0.03406 0.03421 0.04093 0.04488 0.04648 Eigenvalues --- 0.05271 0.05360 0.05391 0.05584 0.05686 Eigenvalues --- 0.05772 0.06472 0.06567 0.09625 0.12426 Eigenvalues --- 0.12489 0.13010 0.14470 0.37981 0.38037 Eigenvalues --- 0.38467 0.38843 0.38856 0.38980 0.38991 Eigenvalues --- 0.39217 0.39315 0.39329 0.39757 0.47664 Eigenvalues --- 0.50131 0.54961 Eigenvectors required to have negative eigenvalues: R6 R9 A12 A19 A6 1 -0.59459 0.58959 -0.10581 -0.10560 0.10524 A25 D4 D41 D10 D7 1 0.10510 -0.10183 -0.10175 -0.09938 -0.09931 RFO step: Lambda0=2.922633336D-08 Lambda=-3.68993149D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.02614787 RMS(Int)= 0.00073827 Iteration 2 RMS(Cart)= 0.00053335 RMS(Int)= 0.00051191 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00051191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05044 0.00376 0.00000 0.00728 0.00728 2.05771 R2 2.62749 0.00503 0.00000 0.01367 0.01367 2.64117 R3 2.62569 0.00571 0.00000 0.01509 0.01509 2.64078 R4 2.04569 0.00350 0.00000 0.00820 0.00820 2.05389 R5 2.04313 0.00355 0.00000 0.00791 0.00791 2.05104 R6 4.09638 -0.00333 0.00000 -0.19783 -0.19783 3.89855 R7 2.04561 0.00353 0.00000 0.00825 0.00825 2.05386 R8 2.04295 0.00360 0.00000 0.00805 0.00805 2.05100 R9 4.09274 -0.00302 0.00000 -0.19530 -0.19530 3.89743 R10 2.05042 0.00376 0.00000 0.00729 0.00729 2.05771 R11 2.62570 0.00572 0.00000 0.01509 0.01508 2.64078 R12 2.62743 0.00506 0.00000 0.01371 0.01372 2.64115 R13 2.04560 0.00354 0.00000 0.00826 0.00826 2.05385 R14 2.04299 0.00359 0.00000 0.00802 0.00802 2.05101 R15 2.04570 0.00350 0.00000 0.00819 0.00819 2.05389 R16 2.04322 0.00351 0.00000 0.00785 0.00785 2.05107 A1 2.05900 -0.00011 0.00000 -0.00108 -0.00146 2.05754 A2 2.05945 -0.00013 0.00000 -0.00145 -0.00183 2.05761 A3 2.12681 0.00006 0.00000 -0.01493 -0.01630 2.11051 A4 2.09265 0.00002 0.00000 -0.01032 -0.01120 2.08146 A5 2.08561 -0.00017 0.00000 -0.01113 -0.01255 2.07306 A6 1.74975 0.00040 0.00000 0.02927 0.02959 1.77935 A7 2.00137 -0.00021 0.00000 -0.01515 -0.01612 1.98525 A8 1.74523 0.00028 0.00000 0.01954 0.01946 1.76469 A9 1.64128 0.00005 0.00000 0.02739 0.02750 1.66878 A10 2.09315 0.00005 0.00000 -0.01078 -0.01169 2.08145 A11 2.08624 -0.00022 0.00000 -0.01175 -0.01324 2.07300 A12 1.75095 0.00023 0.00000 0.02837 0.02867 1.77962 A13 2.00146 -0.00023 0.00000 -0.01524 -0.01634 1.98512 A14 1.74347 0.00036 0.00000 0.02114 0.02108 1.76455 A15 1.63914 0.00023 0.00000 0.02969 0.02982 1.66896 A16 2.05943 -0.00013 0.00000 -0.00145 -0.00182 2.05760 A17 2.05901 -0.00012 0.00000 -0.00110 -0.00147 2.05753 A18 2.12678 0.00006 0.00000 -0.01489 -0.01625 2.11053 A19 1.75107 0.00022 0.00000 0.02827 0.02857 1.77965 A20 1.74348 0.00037 0.00000 0.02115 0.02109 1.76457 A21 1.63888 0.00025 0.00000 0.02990 0.03002 1.66890 A22 2.09320 0.00005 0.00000 -0.01081 -0.01173 2.08147 A23 2.08611 -0.00021 0.00000 -0.01166 -0.01315 2.07296 A24 2.00159 -0.00024 0.00000 -0.01533 -0.01643 1.98516 A25 1.75002 0.00037 0.00000 0.02906 0.02938 1.77940 A26 1.74499 0.00030 0.00000 0.01972 0.01964 1.76463 A27 1.64144 0.00006 0.00000 0.02729 0.02740 1.66883 A28 2.09247 0.00003 0.00000 -0.01022 -0.01110 2.08138 A29 2.08579 -0.00018 0.00000 -0.01123 -0.01264 2.07316 A30 2.00128 -0.00021 0.00000 -0.01510 -0.01607 1.98520 D1 -0.27835 -0.00068 0.00000 -0.05568 -0.05540 -0.33375 D2 -2.92180 0.00020 0.00000 0.03062 0.03036 -2.89145 D3 1.60497 -0.00006 0.00000 -0.01646 -0.01642 1.58854 D4 -3.12156 0.00004 0.00000 0.01143 0.01154 -3.11003 D5 0.51817 0.00091 0.00000 0.09773 0.09730 0.61547 D6 -1.23824 0.00065 0.00000 0.05066 0.05051 -1.18773 D7 0.27716 0.00072 0.00000 0.05705 0.05674 0.33390 D8 2.92338 -0.00024 0.00000 -0.03247 -0.03218 2.89120 D9 -1.60501 0.00011 0.00000 0.01663 0.01659 -1.58842 D10 3.12030 0.00001 0.00000 -0.01002 -0.01014 3.11015 D11 -0.51667 -0.00096 0.00000 -0.09954 -0.09906 -0.61573 D12 1.23812 -0.00060 0.00000 -0.05045 -0.05029 1.18784 D13 0.95456 -0.00027 0.00000 -0.00449 -0.00478 0.94978 D14 3.10307 -0.00002 0.00000 0.00066 0.00059 3.10366 D15 -1.15680 -0.00017 0.00000 -0.00536 -0.00564 -1.16244 D16 3.10326 -0.00002 0.00000 0.00056 0.00049 3.10375 D17 -1.03142 0.00023 0.00000 0.00571 0.00586 -1.02556 D18 0.99189 0.00008 0.00000 -0.00031 -0.00037 0.99152 D19 -1.15651 -0.00018 0.00000 -0.00550 -0.00579 -1.16231 D20 0.99200 0.00008 0.00000 -0.00036 -0.00042 0.99157 D21 3.01531 -0.00008 0.00000 -0.00637 -0.00666 3.00865 D22 -0.95404 0.00029 0.00000 0.00383 0.00412 -0.94992 D23 -3.10317 0.00005 0.00000 -0.00088 -0.00080 -3.10397 D24 1.15721 0.00018 0.00000 0.00469 0.00497 1.16218 D25 -3.10307 0.00005 0.00000 -0.00095 -0.00086 -3.10393 D26 1.03098 -0.00020 0.00000 -0.00566 -0.00578 1.02520 D27 -0.99183 -0.00007 0.00000 -0.00008 -0.00001 -0.99184 D28 1.15738 0.00017 0.00000 0.00458 0.00485 1.16224 D29 -0.99175 -0.00007 0.00000 -0.00014 -0.00006 -0.99181 D30 -3.01456 0.00006 0.00000 0.00544 0.00571 -3.00885 D31 -1.60522 0.00012 0.00000 0.01674 0.01670 -1.58852 D32 0.27706 0.00072 0.00000 0.05709 0.05677 0.33384 D33 2.92344 -0.00025 0.00000 -0.03256 -0.03227 2.89116 D34 1.23776 -0.00059 0.00000 -0.05019 -0.05003 1.18773 D35 3.12005 0.00001 0.00000 -0.00983 -0.00996 3.11009 D36 -0.51677 -0.00096 0.00000 -0.09948 -0.09900 -0.61577 D37 1.60510 -0.00006 0.00000 -0.01650 -0.01647 1.58863 D38 -0.27805 -0.00068 0.00000 -0.05583 -0.05555 -0.33360 D39 -2.92127 0.00018 0.00000 0.03031 0.03005 -2.89122 D40 -1.23795 0.00065 0.00000 0.05046 0.05032 -1.18764 D41 -3.12110 0.00003 0.00000 0.01113 0.01124 -3.10987 D42 0.51886 0.00089 0.00000 0.09727 0.09683 0.61570 Item Value Threshold Converged? Maximum Force 0.005721 0.000450 NO RMS Force 0.001765 0.000300 NO Maximum Displacement 0.096439 0.001800 NO RMS Displacement 0.026055 0.001200 NO Predicted change in Energy=-1.983923D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426301 0.000546 0.318515 2 1 0 1.784085 0.000646 1.346951 3 6 0 1.006580 -1.215628 -0.227537 4 1 0 1.326541 -2.144896 0.236546 5 1 0 0.872469 -1.287303 -1.302196 6 6 0 1.005455 1.216168 -0.227370 7 1 0 1.324601 2.145703 0.236701 8 1 0 0.871530 1.287798 -1.302032 9 6 0 -1.426262 -0.000416 -0.318481 10 1 0 -1.784147 -0.000510 -1.346880 11 6 0 -1.006210 1.215478 0.227417 12 1 0 -1.326000 2.144815 -0.236601 13 1 0 -0.872271 1.287119 1.302084 14 6 0 -1.005648 -1.216325 0.227446 15 1 0 -1.324939 -2.145741 -0.236811 16 1 0 -0.871550 -1.288141 1.302113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088894 0.000000 3 C 1.397647 2.136082 0.000000 4 H 2.149323 2.458799 1.086870 0.000000 5 H 2.142892 3.083477 1.085364 1.819168 0.000000 6 C 1.397440 2.135941 2.431796 3.408088 2.727691 7 H 2.149124 2.458668 3.408107 4.290599 3.789215 8 H 2.142653 3.083282 2.727621 3.789148 2.575100 9 C 2.922820 3.616627 2.720980 3.533380 2.812106 10 H 3.616700 4.470907 3.243085 4.096586 2.952193 11 C 2.720564 3.242672 3.188821 4.090712 3.483254 12 H 3.532875 4.096063 4.090671 5.065715 4.212860 13 H 2.811781 2.951822 3.483326 4.212941 4.056358 14 C 2.720927 3.242980 2.063025 2.510265 2.423255 15 H 3.533307 4.096500 2.510215 2.693402 2.588545 16 H 2.812169 2.952182 2.423316 2.588641 3.134330 6 7 8 9 10 6 C 0.000000 7 H 1.086854 0.000000 8 H 1.085342 1.819059 0.000000 9 C 2.720592 3.532888 2.811889 0.000000 10 H 3.242759 4.096129 2.952011 1.088893 0.000000 11 C 2.062432 2.509599 2.422881 1.397442 2.135936 12 H 2.509612 2.692527 2.588197 2.149133 2.458666 13 H 2.422832 2.588137 3.134049 2.142635 3.083264 14 C 3.188795 4.090645 3.483351 1.397637 2.136065 15 H 4.090630 5.065646 4.212881 2.149269 2.458688 16 H 3.483393 4.213011 4.056521 2.142958 3.083504 11 12 13 14 15 11 C 0.000000 12 H 1.086852 0.000000 13 H 1.085349 1.819084 0.000000 14 C 2.431803 3.408113 2.727613 0.000000 15 H 3.408063 4.290557 3.789148 1.086874 0.000000 16 H 2.727859 3.789374 2.575260 1.085380 1.819156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434735 -0.000144 0.277894 2 1 0 -1.821575 -0.000163 1.295757 3 6 0 -0.999300 1.215915 -0.255973 4 1 0 -1.332019 2.145269 0.198875 5 1 0 -0.834708 1.287580 -1.326388 6 6 0 -0.998937 -1.215881 -0.255869 7 1 0 -1.331421 -2.145330 0.198917 8 1 0 -0.834576 -1.287520 -1.326298 9 6 0 1.434765 -0.000054 -0.277851 10 1 0 1.821705 -0.000041 -1.295675 11 6 0 0.999004 -1.215833 0.255852 12 1 0 1.331550 -2.145257 -0.198936 13 1 0 0.834583 -1.287465 1.326280 14 6 0 0.999198 1.215970 0.255960 15 1 0 1.331832 2.145300 -0.199008 16 1 0 0.834663 1.287795 1.326390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5198151 3.8996197 2.4044646 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1560881410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000003 0.006167 0.000062 Ang= -0.71 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556291879 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003622579 -0.000181568 -0.000235559 2 1 0.000003762 -0.000003219 0.001163335 3 6 -0.004152764 -0.001050686 0.000958433 4 1 0.000665287 -0.001024101 0.000191604 5 1 0.000566552 -0.000373585 -0.001331508 6 6 -0.004203856 0.001221402 0.000876046 7 1 0.000674951 0.001036352 0.000198334 8 1 0.000560467 0.000377192 -0.001352657 9 6 -0.003618610 -0.000170876 0.000230705 10 1 -0.000000831 -0.000003729 -0.001165552 11 6 0.004203963 0.001217494 -0.000865437 12 1 -0.000677416 0.001037128 -0.000196828 13 1 -0.000562446 0.000381563 0.001347682 14 6 0.004147782 -0.001072664 -0.000951212 15 1 -0.000666639 -0.001025110 -0.000187984 16 1 -0.000562782 -0.000365593 0.001320598 ------------------------------------------------------------------- Cartesian Forces: Max 0.004203963 RMS 0.001598547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003043618 RMS 0.000801898 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.03151 0.00393 0.00676 0.01026 0.01321 Eigenvalues --- 0.01510 0.02263 0.02333 0.03059 0.03067 Eigenvalues --- 0.03397 0.03409 0.04082 0.04478 0.04642 Eigenvalues --- 0.05289 0.05351 0.05383 0.05576 0.05679 Eigenvalues --- 0.05764 0.06458 0.06556 0.09604 0.12334 Eigenvalues --- 0.12465 0.12931 0.14394 0.37979 0.38038 Eigenvalues --- 0.38451 0.38842 0.38856 0.38980 0.38991 Eigenvalues --- 0.39217 0.39311 0.39324 0.39748 0.47646 Eigenvalues --- 0.50128 0.54927 Eigenvectors required to have negative eigenvalues: R6 R9 A12 A19 A6 1 -0.59458 0.59136 -0.10547 -0.10527 0.10458 A25 D4 D41 D10 D35 1 0.10444 -0.10038 -0.10030 -0.09778 -0.09767 RFO step: Lambda0=2.320895607D-08 Lambda=-1.25269888D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02092014 RMS(Int)= 0.00079750 Iteration 2 RMS(Cart)= 0.00058282 RMS(Int)= 0.00056907 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00056907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05771 0.00111 0.00000 0.00323 0.00323 2.06094 R2 2.64117 0.00284 0.00000 0.01480 0.01479 2.65596 R3 2.64078 0.00304 0.00000 0.01502 0.01502 2.65580 R4 2.05389 0.00116 0.00000 0.00521 0.00521 2.05910 R5 2.05104 0.00126 0.00000 0.00546 0.00546 2.05650 R6 3.89855 -0.00117 0.00000 -0.17021 -0.17021 3.72835 R7 2.05386 0.00117 0.00000 0.00524 0.00524 2.05910 R8 2.05100 0.00129 0.00000 0.00552 0.00552 2.05651 R9 3.89743 -0.00115 0.00000 -0.16777 -0.16777 3.72966 R10 2.05771 0.00111 0.00000 0.00323 0.00323 2.06094 R11 2.64078 0.00304 0.00000 0.01502 0.01502 2.65580 R12 2.64115 0.00285 0.00000 0.01481 0.01481 2.65596 R13 2.05385 0.00117 0.00000 0.00525 0.00525 2.05910 R14 2.05101 0.00128 0.00000 0.00550 0.00550 2.05651 R15 2.05389 0.00116 0.00000 0.00521 0.00521 2.05910 R16 2.05107 0.00125 0.00000 0.00543 0.00543 2.05650 A1 2.05754 -0.00006 0.00000 -0.00332 -0.00381 2.05374 A2 2.05761 -0.00006 0.00000 -0.00339 -0.00387 2.05374 A3 2.11051 -0.00001 0.00000 -0.01570 -0.01706 2.09345 A4 2.08146 -0.00005 0.00000 -0.01466 -0.01556 2.06589 A5 2.07306 -0.00013 0.00000 -0.01319 -0.01485 2.05821 A6 1.77935 0.00017 0.00000 0.02743 0.02776 1.80710 A7 1.98525 -0.00020 0.00000 -0.01895 -0.02020 1.96506 A8 1.76469 0.00020 0.00000 0.02013 0.02013 1.78482 A9 1.66878 0.00031 0.00000 0.03643 0.03652 1.70530 A10 2.08145 -0.00003 0.00000 -0.01456 -0.01544 2.06601 A11 2.07300 -0.00014 0.00000 -0.01299 -0.01461 2.05840 A12 1.77962 0.00014 0.00000 0.02693 0.02725 1.80687 A13 1.98512 -0.00020 0.00000 -0.01870 -0.01992 1.96520 A14 1.76455 0.00020 0.00000 0.02028 0.02028 1.78483 A15 1.66896 0.00033 0.00000 0.03576 0.03585 1.70481 A16 2.05760 -0.00006 0.00000 -0.00338 -0.00386 2.05375 A17 2.05753 -0.00006 0.00000 -0.00331 -0.00380 2.05374 A18 2.11053 -0.00002 0.00000 -0.01571 -0.01707 2.09345 A19 1.77965 0.00014 0.00000 0.02691 0.02724 1.80688 A20 1.76457 0.00020 0.00000 0.02028 0.02027 1.78484 A21 1.66890 0.00033 0.00000 0.03579 0.03588 1.70478 A22 2.08147 -0.00003 0.00000 -0.01457 -0.01545 2.06601 A23 2.07296 -0.00014 0.00000 -0.01295 -0.01456 2.05840 A24 1.98516 -0.00021 0.00000 -0.01873 -0.01996 1.96520 A25 1.77940 0.00017 0.00000 0.02738 0.02771 1.80711 A26 1.76463 0.00020 0.00000 0.02019 0.02018 1.78481 A27 1.66883 0.00031 0.00000 0.03634 0.03644 1.70527 A28 2.08138 -0.00004 0.00000 -0.01459 -0.01549 2.06589 A29 2.07316 -0.00014 0.00000 -0.01327 -0.01493 2.05823 A30 1.98520 -0.00020 0.00000 -0.01890 -0.02015 1.96505 D1 -0.33375 -0.00048 0.00000 -0.05936 -0.05895 -0.39270 D2 -2.89145 0.00028 0.00000 0.03319 0.03282 -2.85863 D3 1.58854 -0.00014 0.00000 -0.02253 -0.02248 1.56606 D4 -3.11003 -0.00003 0.00000 0.00969 0.00990 -3.10013 D5 0.61547 0.00073 0.00000 0.10224 0.10166 0.71712 D6 -1.18773 0.00031 0.00000 0.04653 0.04636 -1.14137 D7 0.33390 0.00048 0.00000 0.05897 0.05856 0.39246 D8 2.89120 -0.00027 0.00000 -0.03243 -0.03207 2.85913 D9 -1.58842 0.00016 0.00000 0.02225 0.02221 -1.56621 D10 3.11015 0.00003 0.00000 -0.01007 -0.01026 3.09989 D11 -0.61573 -0.00072 0.00000 -0.10147 -0.10090 -0.71663 D12 1.18784 -0.00029 0.00000 -0.04679 -0.04662 1.14122 D13 0.94978 -0.00010 0.00000 -0.00498 -0.00511 0.94468 D14 3.10366 -0.00001 0.00000 -0.00286 -0.00290 3.10077 D15 -1.16244 -0.00010 0.00000 -0.00879 -0.00903 -1.17147 D16 3.10375 -0.00001 0.00000 -0.00295 -0.00298 3.10077 D17 -1.02556 0.00008 0.00000 -0.00083 -0.00077 -1.02632 D18 0.99152 -0.00001 0.00000 -0.00676 -0.00690 0.98463 D19 -1.16231 -0.00010 0.00000 -0.00891 -0.00915 -1.17145 D20 0.99157 -0.00001 0.00000 -0.00679 -0.00694 0.98464 D21 3.00865 -0.00009 0.00000 -0.01272 -0.01307 2.99559 D22 -0.94992 0.00012 0.00000 0.00516 0.00530 -0.94461 D23 -3.10397 0.00002 0.00000 0.00317 0.00320 -3.10076 D24 1.16218 0.00011 0.00000 0.00905 0.00928 1.17146 D25 -3.10393 0.00002 0.00000 0.00314 0.00318 -3.10075 D26 1.02520 -0.00007 0.00000 0.00115 0.00108 1.02629 D27 -0.99184 0.00001 0.00000 0.00703 0.00716 -0.98468 D28 1.16224 0.00011 0.00000 0.00900 0.00923 1.17147 D29 -0.99181 0.00001 0.00000 0.00700 0.00713 -0.98468 D30 -3.00885 0.00010 0.00000 0.01288 0.01321 -2.99564 D31 -1.58852 0.00016 0.00000 0.02232 0.02227 -1.56625 D32 0.33384 0.00048 0.00000 0.05901 0.05860 0.39244 D33 2.89116 -0.00027 0.00000 -0.03240 -0.03205 2.85912 D34 1.18773 -0.00029 0.00000 -0.04671 -0.04654 1.14119 D35 3.11009 0.00004 0.00000 -0.01001 -0.01020 3.09988 D36 -0.61577 -0.00072 0.00000 -0.10143 -0.10086 -0.71662 D37 1.58863 -0.00014 0.00000 -0.02257 -0.02253 1.56610 D38 -0.33360 -0.00048 0.00000 -0.05947 -0.05905 -0.39265 D39 -2.89122 0.00028 0.00000 0.03299 0.03262 -2.85860 D40 -1.18764 0.00031 0.00000 0.04646 0.04629 -1.14135 D41 -3.10987 -0.00003 0.00000 0.00957 0.00977 -3.10010 D42 0.61570 0.00073 0.00000 0.10203 0.10144 0.71714 Item Value Threshold Converged? Maximum Force 0.003044 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.083888 0.001800 NO RMS Displacement 0.020864 0.001200 NO Predicted change in Energy=-7.169254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420914 0.000434 0.313305 2 1 0 1.773560 0.000501 1.345319 3 6 0 0.962189 -1.216505 -0.219603 4 1 0 1.304472 -2.144029 0.238469 5 1 0 0.865112 -1.295143 -1.300664 6 6 0 0.961699 1.217109 -0.219559 7 1 0 1.303338 2.144839 0.238581 8 1 0 0.864075 1.295752 -1.300575 9 6 0 -1.420858 -0.000521 -0.313310 10 1 0 -1.773544 -0.000622 -1.345310 11 6 0 -0.962466 1.216432 0.219631 12 1 0 -1.304752 2.143960 -0.238435 13 1 0 -0.864862 1.295061 1.300650 14 6 0 -0.961285 -1.217186 0.219492 15 1 0 -1.302924 -2.144906 -0.238666 16 1 0 -0.864131 -1.295866 1.300542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090602 0.000000 3 C 1.405475 2.142056 0.000000 4 H 2.148926 2.458489 1.089628 0.000000 5 H 2.142973 3.083049 1.088256 1.811788 0.000000 6 C 1.405390 2.141984 2.433614 3.409477 2.736701 7 H 2.148926 2.458488 3.409538 4.288869 3.794048 8 H 2.143018 3.083114 2.736706 3.794035 2.590896 9 C 2.910037 3.599355 2.676996 3.510913 2.806524 10 H 3.599384 4.452126 3.198409 4.071454 2.939436 11 C 2.677299 3.198672 3.133114 4.053648 3.458229 12 H 3.511179 4.071695 4.053653 5.042057 4.202865 13 H 2.806365 2.939244 3.457926 4.202569 4.058178 14 C 2.676989 3.198378 1.972956 2.448072 2.377536 15 H 3.510904 4.071428 2.448066 2.650693 2.559358 16 H 2.806503 2.939385 2.377516 2.559339 3.123548 6 7 8 9 10 6 C 0.000000 7 H 1.089629 0.000000 8 H 1.088261 1.811879 0.000000 9 C 2.677311 3.511182 2.806410 0.000000 10 H 3.198709 4.071722 2.939323 1.090602 0.000000 11 C 1.973652 2.448708 2.377724 1.405391 2.141986 12 H 2.448716 2.651355 2.559572 2.148927 2.458489 13 H 2.377696 2.559532 3.123395 2.143019 3.083115 14 C 3.133118 4.053652 3.457947 1.405474 2.142054 15 H 4.053644 5.042051 4.202578 2.148922 2.458475 16 H 3.458237 4.202872 4.058200 2.142984 3.083054 11 12 13 14 15 11 C 0.000000 12 H 1.089629 0.000000 13 H 1.088261 1.811881 0.000000 14 C 2.433618 3.409541 2.736711 0.000000 15 H 3.409478 4.288866 3.794044 1.089629 0.000000 16 H 2.736728 3.794074 2.590928 1.088255 1.811786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431259 0.000052 0.261855 2 1 0 -1.820901 0.000081 1.280477 3 6 0 -0.953150 1.216836 -0.254098 4 1 0 -1.311385 2.144473 0.191376 5 1 0 -0.817111 1.295478 -1.330950 6 6 0 -0.953580 -1.216778 -0.254158 7 1 0 -1.311872 -2.144395 0.191313 8 1 0 -0.817055 -1.295418 -1.330954 9 6 0 1.431267 -0.000046 -0.261844 10 1 0 1.820950 -0.000041 -1.280451 11 6 0 0.953491 -1.216845 0.254153 12 1 0 1.311728 -2.144486 -0.191314 13 1 0 0.816927 -1.295477 1.330944 14 6 0 0.953233 1.216773 0.254094 15 1 0 1.311526 2.144381 -0.191396 16 1 0 0.817176 1.295450 1.330940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5246637 4.0612054 2.4593442 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6729832822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.38D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000002 0.004485 0.000033 Ang= -0.51 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556969644 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000779743 0.000046458 0.001091208 2 1 0.000000156 0.000000714 -0.000007833 3 6 -0.000440441 -0.001108530 -0.000266075 4 1 0.000073566 -0.000099083 0.000007430 5 1 -0.000104774 -0.000164425 -0.000179500 6 6 -0.000349403 0.001066449 -0.000280772 7 1 0.000062452 0.000096297 0.000007809 8 1 -0.000096646 0.000162395 -0.000167848 9 6 -0.000779524 0.000047445 -0.001091685 10 1 0.000000634 0.000000913 0.000007808 11 6 0.000349005 0.001065724 0.000281371 12 1 -0.000062552 0.000096285 -0.000007595 13 1 0.000095109 0.000162894 0.000167790 14 6 0.000443184 -0.001111212 0.000264743 15 1 -0.000074318 -0.000099015 -0.000006814 16 1 0.000103809 -0.000163311 0.000179963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111212 RMS 0.000447153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001526738 RMS 0.000326498 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 6353882 trying DSYEV. Eigenvalues --- -0.03144 0.00393 0.00764 0.01043 0.01320 Eigenvalues --- 0.01508 0.02257 0.02330 0.03048 0.03056 Eigenvalues --- 0.03381 0.03385 0.04062 0.04459 0.04631 Eigenvalues --- 0.05280 0.05335 0.05367 0.05561 0.05666 Eigenvalues --- 0.05743 0.06434 0.06538 0.09560 0.12171 Eigenvalues --- 0.12425 0.12789 0.14272 0.37976 0.38038 Eigenvalues --- 0.38425 0.38840 0.38856 0.38980 0.38990 Eigenvalues --- 0.39217 0.39309 0.39323 0.39733 0.47611 Eigenvalues --- 0.50121 0.54959 Eigenvectors required to have negative eigenvalues: R6 R9 A12 A19 A6 1 0.59700 -0.59041 0.10472 0.10452 -0.10435 A25 D4 D41 D10 D35 1 -0.10420 0.09844 0.09836 0.09610 0.09599 RFO step: Lambda0=9.929407086D-08 Lambda=-2.48755770D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00257135 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06094 -0.00001 0.00000 -0.00008 -0.00008 2.06086 R2 2.65596 0.00153 0.00000 0.00331 0.00331 2.65928 R3 2.65580 0.00147 0.00000 0.00343 0.00343 2.65924 R4 2.05910 0.00011 0.00000 0.00046 0.00046 2.05956 R5 2.05650 0.00020 0.00000 0.00056 0.00056 2.05707 R6 3.72835 -0.00009 0.00000 -0.00963 -0.00963 3.71871 R7 2.05910 0.00010 0.00000 0.00045 0.00045 2.05955 R8 2.05651 0.00019 0.00000 0.00055 0.00055 2.05706 R9 3.72966 -0.00003 0.00000 -0.01161 -0.01161 3.71805 R10 2.06094 -0.00001 0.00000 -0.00008 -0.00008 2.06086 R11 2.65580 0.00147 0.00000 0.00343 0.00343 2.65924 R12 2.65596 0.00153 0.00000 0.00332 0.00332 2.65928 R13 2.05910 0.00010 0.00000 0.00045 0.00045 2.05955 R14 2.05651 0.00019 0.00000 0.00055 0.00055 2.05706 R15 2.05910 0.00011 0.00000 0.00046 0.00046 2.05956 R16 2.05650 0.00020 0.00000 0.00057 0.00057 2.05707 A1 2.05374 -0.00002 0.00000 -0.00079 -0.00079 2.05295 A2 2.05374 -0.00002 0.00000 -0.00077 -0.00077 2.05297 A3 2.09345 0.00006 0.00000 0.00047 0.00047 2.09392 A4 2.06589 0.00003 0.00000 -0.00200 -0.00200 2.06389 A5 2.05821 0.00005 0.00000 0.00109 0.00109 2.05929 A6 1.80710 -0.00001 0.00000 0.00152 0.00152 1.80862 A7 1.96506 -0.00005 0.00000 -0.00167 -0.00167 1.96339 A8 1.78482 0.00004 0.00000 0.00258 0.00258 1.78740 A9 1.70530 -0.00007 0.00000 -0.00009 -0.00009 1.70521 A10 2.06601 0.00003 0.00000 -0.00211 -0.00212 2.06390 A11 2.05840 0.00006 0.00000 0.00083 0.00083 2.05922 A12 1.80687 -0.00001 0.00000 0.00186 0.00186 1.80873 A13 1.96520 -0.00005 0.00000 -0.00185 -0.00185 1.96335 A14 1.78483 0.00004 0.00000 0.00249 0.00249 1.78733 A15 1.70481 -0.00007 0.00000 0.00053 0.00053 1.70534 A16 2.05375 -0.00002 0.00000 -0.00078 -0.00078 2.05297 A17 2.05374 -0.00002 0.00000 -0.00079 -0.00079 2.05295 A18 2.09345 0.00006 0.00000 0.00047 0.00047 2.09392 A19 1.80688 -0.00001 0.00000 0.00184 0.00184 1.80872 A20 1.78484 0.00004 0.00000 0.00247 0.00248 1.78732 A21 1.70478 -0.00007 0.00000 0.00057 0.00057 1.70535 A22 2.06601 0.00003 0.00000 -0.00211 -0.00212 2.06390 A23 2.05840 0.00006 0.00000 0.00083 0.00082 2.05922 A24 1.96520 -0.00005 0.00000 -0.00185 -0.00186 1.96335 A25 1.80711 -0.00001 0.00000 0.00151 0.00151 1.80862 A26 1.78481 0.00004 0.00000 0.00258 0.00259 1.78740 A27 1.70527 -0.00007 0.00000 -0.00005 -0.00005 1.70523 A28 2.06589 0.00003 0.00000 -0.00200 -0.00200 2.06389 A29 2.05823 0.00005 0.00000 0.00106 0.00106 2.05929 A30 1.96505 -0.00005 0.00000 -0.00167 -0.00167 1.96339 D1 -0.39270 -0.00001 0.00000 -0.00237 -0.00237 -0.39507 D2 -2.85863 -0.00003 0.00000 0.00217 0.00217 -2.85646 D3 1.56606 0.00004 0.00000 0.00088 0.00088 1.56694 D4 -3.10013 -0.00005 0.00000 0.00054 0.00054 -3.09959 D5 0.71712 -0.00007 0.00000 0.00509 0.00509 0.72221 D6 -1.14137 0.00000 0.00000 0.00380 0.00380 -1.13758 D7 0.39246 0.00000 0.00000 0.00272 0.00272 0.39518 D8 2.85913 0.00003 0.00000 -0.00274 -0.00274 2.85639 D9 -1.56621 -0.00005 0.00000 -0.00060 -0.00060 -1.56682 D10 3.09989 0.00004 0.00000 -0.00019 -0.00020 3.09969 D11 -0.71663 0.00006 0.00000 -0.00565 -0.00565 -0.72228 D12 1.14122 -0.00001 0.00000 -0.00352 -0.00352 1.13770 D13 0.94468 -0.00006 0.00000 -0.00223 -0.00223 0.94244 D14 3.10077 -0.00002 0.00000 -0.00270 -0.00270 3.09807 D15 -1.17147 -0.00009 0.00000 -0.00382 -0.00382 -1.17529 D16 3.10077 -0.00002 0.00000 -0.00270 -0.00270 3.09807 D17 -1.02632 0.00002 0.00000 -0.00316 -0.00316 -1.02949 D18 0.98463 -0.00004 0.00000 -0.00428 -0.00428 0.98034 D19 -1.17145 -0.00009 0.00000 -0.00383 -0.00383 -1.17529 D20 0.98464 -0.00005 0.00000 -0.00430 -0.00429 0.98034 D21 2.99559 -0.00011 0.00000 -0.00541 -0.00541 2.99017 D22 -0.94461 0.00005 0.00000 0.00201 0.00201 -0.94260 D23 -3.10076 0.00001 0.00000 0.00251 0.00251 -3.09825 D24 1.17146 0.00008 0.00000 0.00367 0.00367 1.17513 D25 -3.10075 0.00001 0.00000 0.00250 0.00250 -3.09825 D26 1.02629 -0.00003 0.00000 0.00300 0.00300 1.02929 D27 -0.98468 0.00004 0.00000 0.00416 0.00415 -0.98052 D28 1.17147 0.00008 0.00000 0.00366 0.00366 1.17513 D29 -0.98468 0.00004 0.00000 0.00416 0.00416 -0.98052 D30 -2.99564 0.00011 0.00000 0.00531 0.00531 -2.99033 D31 -1.56625 -0.00005 0.00000 -0.00056 -0.00056 -1.56681 D32 0.39244 0.00000 0.00000 0.00274 0.00274 0.39518 D33 2.85912 0.00003 0.00000 -0.00273 -0.00273 2.85638 D34 1.14119 -0.00001 0.00000 -0.00349 -0.00349 1.13770 D35 3.09988 0.00004 0.00000 -0.00019 -0.00020 3.09969 D36 -0.71662 0.00006 0.00000 -0.00567 -0.00567 -0.72229 D37 1.56610 0.00004 0.00000 0.00083 0.00083 1.56693 D38 -0.39265 -0.00001 0.00000 -0.00243 -0.00242 -0.39508 D39 -2.85860 -0.00003 0.00000 0.00215 0.00215 -2.85645 D40 -1.14135 0.00000 0.00000 0.00376 0.00376 -1.13759 D41 -3.10010 -0.00005 0.00000 0.00050 0.00050 -3.09959 D42 0.71714 -0.00007 0.00000 0.00508 0.00508 0.72222 Item Value Threshold Converged? Maximum Force 0.001527 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.008838 0.001800 NO RMS Displacement 0.002571 0.001200 NO Predicted change in Energy=-1.239807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420543 0.000472 0.313132 2 1 0 1.774060 0.000575 1.344802 3 6 0 0.959801 -1.218235 -0.218623 4 1 0 1.304901 -2.144612 0.240233 5 1 0 0.863119 -1.299820 -1.299802 6 6 0 0.958776 1.218802 -0.218538 7 1 0 1.303164 2.145445 0.240307 8 1 0 0.862115 1.300321 -1.299720 9 6 0 -1.420469 -0.000483 -0.313150 10 1 0 -1.773974 -0.000542 -1.344824 11 6 0 -0.959550 1.218124 0.218621 12 1 0 -1.304570 2.144566 -0.240156 13 1 0 -0.862964 1.299625 1.299810 14 6 0 -0.958892 -1.218915 0.218511 15 1 0 -1.303352 -2.145491 -0.240421 16 1 0 -0.862173 -1.300518 1.299685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090558 0.000000 3 C 1.407229 2.143085 0.000000 4 H 2.149435 2.458050 1.089870 0.000000 5 H 2.145469 3.084602 1.088554 1.811229 0.000000 6 C 1.407207 2.143082 2.437038 3.412159 2.742579 7 H 2.149417 2.458072 3.412164 4.290057 3.799398 8 H 2.145400 3.084554 2.742524 3.799352 2.600141 9 C 2.909223 3.599142 2.675359 3.511576 2.806516 10 H 3.599133 4.452262 3.197598 4.072949 2.940138 11 C 2.675155 3.197395 3.132242 4.054158 3.459447 12 H 3.511340 4.072684 4.054168 5.043527 4.205416 13 H 2.806374 2.939974 3.459441 4.205367 4.061337 14 C 2.675363 3.197610 1.967859 2.445842 2.373087 15 H 3.511579 4.072959 2.445842 2.652172 2.555591 16 H 2.806537 2.940170 2.373103 2.555610 3.119930 6 7 8 9 10 6 C 0.000000 7 H 1.089866 0.000000 8 H 1.088550 1.811199 0.000000 9 C 2.675148 3.511339 2.806350 0.000000 10 H 3.197381 4.072675 2.939940 1.090558 0.000000 11 C 1.967506 2.445459 2.372884 1.407207 2.143081 12 H 2.445453 2.651627 2.555377 2.149418 2.458073 13 H 2.372899 2.555400 3.119848 2.145399 3.084553 14 C 3.132240 4.054169 3.459427 1.407229 2.143084 15 H 4.054155 5.043527 4.205352 2.149434 2.458048 16 H 3.459455 4.205429 4.061334 2.145466 3.084599 11 12 13 14 15 11 C 0.000000 12 H 1.089866 0.000000 13 H 1.088550 1.811198 0.000000 14 C 2.437039 3.412165 2.742527 0.000000 15 H 3.412159 4.290058 3.799353 1.089870 0.000000 16 H 2.742580 3.799399 2.600143 1.088555 1.811228 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431189 -0.000052 0.259998 2 1 0 -1.822898 -0.000080 1.277781 3 6 0 -0.950552 1.218523 -0.254157 4 1 0 -1.312202 2.144996 0.191571 5 1 0 -0.813629 1.300119 -1.330979 6 6 0 -0.950337 -1.218515 -0.254163 7 1 0 -1.311888 -2.145062 0.191484 8 1 0 -0.813489 -1.300022 -1.330997 9 6 0 1.431184 -0.000017 -0.260001 10 1 0 1.822881 -0.000034 -1.277788 11 6 0 0.950369 -1.218493 0.254164 12 1 0 1.311937 -2.145031 -0.191488 13 1 0 0.813541 -1.300005 1.331000 14 6 0 0.950522 1.218546 0.254159 15 1 0 1.312149 2.145027 -0.191572 16 1 0 0.813616 1.300138 1.330983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5156578 4.0713970 2.4595477 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6473337997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000551 -0.000023 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556982518 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144113 -0.000051634 0.000186874 2 1 0.000021672 0.000000074 -0.000021207 3 6 -0.000042628 -0.000177805 -0.000121471 4 1 -0.000030189 -0.000007652 0.000011437 5 1 0.000058594 0.000016684 -0.000018823 6 6 -0.000083354 0.000224694 -0.000137014 7 1 -0.000021538 0.000008872 0.000011406 8 1 0.000061609 -0.000013246 -0.000025230 9 6 -0.000144768 -0.000051218 -0.000187180 10 1 -0.000021651 0.000000085 0.000021089 11 6 0.000082991 0.000224282 0.000137142 12 1 0.000021249 0.000008736 -0.000011499 13 1 -0.000060617 -0.000013346 0.000025236 14 6 0.000041569 -0.000177462 0.000122034 15 1 0.000030399 -0.000007655 -0.000011599 16 1 -0.000057451 0.000016590 0.000018804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224694 RMS 0.000089902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254234 RMS 0.000052881 Search for a saddle point. Step number 5 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 3 4 5 ITU= 0 0 0 0 0 DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 6353882 trying DSYEV. Eigenvalues --- -0.03151 0.00393 0.00745 0.01064 0.01320 Eigenvalues --- 0.01515 0.02257 0.02329 0.03048 0.03055 Eigenvalues --- 0.03384 0.03484 0.04061 0.04458 0.04677 Eigenvalues --- 0.05333 0.05366 0.05415 0.05560 0.05666 Eigenvalues --- 0.05822 0.06432 0.06537 0.09559 0.12164 Eigenvalues --- 0.12423 0.12782 0.14264 0.37976 0.38034 Eigenvalues --- 0.38425 0.38840 0.38856 0.38979 0.38990 Eigenvalues --- 0.39217 0.39308 0.39323 0.39733 0.47609 Eigenvalues --- 0.50121 0.54311 Eigenvectors required to have negative eigenvalues: R9 R6 A12 A19 A6 1 0.59405 -0.59339 -0.10530 -0.10510 0.10343 A25 D4 D41 D7 D32 1 0.10327 -0.09936 -0.09928 -0.09535 -0.09531 RFO step: Lambda0=1.135326317D-08 Lambda=-1.30259023D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056400 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06086 -0.00002 0.00000 -0.00006 -0.00006 2.06079 R2 2.65928 0.00020 0.00000 0.00064 0.00064 2.65992 R3 2.65924 0.00025 0.00000 0.00068 0.00068 2.65992 R4 2.05956 0.00000 0.00000 0.00003 0.00003 2.05958 R5 2.05707 0.00001 0.00000 0.00010 0.00010 2.05717 R6 3.71871 0.00007 0.00000 -0.00160 -0.00160 3.71712 R7 2.05955 0.00000 0.00000 0.00004 0.00004 2.05959 R8 2.05706 0.00002 0.00000 0.00011 0.00011 2.05717 R9 3.71805 0.00006 0.00000 -0.00064 -0.00064 3.71740 R10 2.06086 -0.00002 0.00000 -0.00006 -0.00006 2.06079 R11 2.65924 0.00025 0.00000 0.00068 0.00068 2.65992 R12 2.65928 0.00020 0.00000 0.00064 0.00064 2.65992 R13 2.05955 0.00000 0.00000 0.00004 0.00004 2.05959 R14 2.05706 0.00002 0.00000 0.00011 0.00011 2.05717 R15 2.05956 0.00000 0.00000 0.00003 0.00003 2.05958 R16 2.05707 0.00001 0.00000 0.00010 0.00010 2.05717 A1 2.05295 0.00000 0.00000 0.00008 0.00008 2.05302 A2 2.05297 0.00000 0.00000 0.00004 0.00004 2.05301 A3 2.09392 0.00000 0.00000 -0.00043 -0.00043 2.09349 A4 2.06389 0.00001 0.00000 -0.00017 -0.00017 2.06372 A5 2.05929 -0.00002 0.00000 -0.00058 -0.00058 2.05872 A6 1.80862 -0.00001 0.00000 0.00039 0.00039 1.80901 A7 1.96339 0.00000 0.00000 -0.00020 -0.00020 1.96319 A8 1.78740 -0.00003 0.00000 -0.00047 -0.00047 1.78693 A9 1.70521 0.00005 0.00000 0.00158 0.00158 1.70679 A10 2.06390 0.00001 0.00000 -0.00020 -0.00020 2.06369 A11 2.05922 -0.00002 0.00000 -0.00050 -0.00050 2.05872 A12 1.80873 -0.00001 0.00000 0.00022 0.00022 1.80896 A13 1.96335 0.00000 0.00000 -0.00017 -0.00017 1.96318 A14 1.78733 -0.00002 0.00000 -0.00029 -0.00029 1.78703 A15 1.70534 0.00006 0.00000 0.00146 0.00146 1.70679 A16 2.05297 0.00000 0.00000 0.00004 0.00004 2.05301 A17 2.05295 0.00000 0.00000 0.00008 0.00008 2.05302 A18 2.09392 0.00000 0.00000 -0.00043 -0.00043 2.09349 A19 1.80872 -0.00001 0.00000 0.00024 0.00024 1.80896 A20 1.78732 -0.00002 0.00000 -0.00028 -0.00028 1.78704 A21 1.70535 0.00005 0.00000 0.00143 0.00143 1.70678 A22 2.06390 0.00001 0.00000 -0.00021 -0.00021 2.06369 A23 2.05922 -0.00002 0.00000 -0.00049 -0.00049 2.05873 A24 1.96335 0.00000 0.00000 -0.00017 -0.00017 1.96318 A25 1.80862 -0.00001 0.00000 0.00040 0.00040 1.80902 A26 1.78740 -0.00003 0.00000 -0.00047 -0.00047 1.78693 A27 1.70523 0.00005 0.00000 0.00155 0.00155 1.70677 A28 2.06389 0.00001 0.00000 -0.00017 -0.00017 2.06372 A29 2.05929 -0.00002 0.00000 -0.00057 -0.00057 2.05872 A30 1.96339 0.00000 0.00000 -0.00019 -0.00019 1.96319 D1 -0.39507 0.00002 0.00000 -0.00004 -0.00004 -0.39511 D2 -2.85646 0.00003 0.00000 0.00147 0.00147 -2.85499 D3 1.56694 -0.00001 0.00000 -0.00044 -0.00044 1.56650 D4 -3.09959 0.00002 0.00000 0.00072 0.00072 -3.09887 D5 0.72221 0.00003 0.00000 0.00223 0.00223 0.72444 D6 -1.13758 -0.00001 0.00000 0.00032 0.00032 -1.13726 D7 0.39518 -0.00001 0.00000 -0.00003 -0.00003 0.39515 D8 2.85639 -0.00003 0.00000 -0.00141 -0.00141 2.85498 D9 -1.56682 0.00002 0.00000 0.00028 0.00028 -1.56653 D10 3.09969 -0.00001 0.00000 -0.00078 -0.00078 3.09892 D11 -0.72228 -0.00003 0.00000 -0.00216 -0.00216 -0.72444 D12 1.13770 0.00002 0.00000 -0.00047 -0.00047 1.13723 D13 0.94244 0.00001 0.00000 0.00028 0.00028 0.94272 D14 3.09807 0.00000 0.00000 0.00005 0.00005 3.09812 D15 -1.17529 0.00001 0.00000 0.00020 0.00020 -1.17509 D16 3.09807 0.00000 0.00000 0.00004 0.00004 3.09811 D17 -1.02949 0.00000 0.00000 -0.00019 -0.00019 -1.02967 D18 0.98034 0.00001 0.00000 -0.00003 -0.00003 0.98031 D19 -1.17529 0.00001 0.00000 0.00020 0.00020 -1.17509 D20 0.98034 0.00001 0.00000 -0.00003 -0.00003 0.98031 D21 2.99017 0.00002 0.00000 0.00012 0.00012 2.99029 D22 -0.94260 0.00000 0.00000 -0.00011 -0.00011 -0.94271 D23 -3.09825 0.00000 0.00000 0.00015 0.00015 -3.09810 D24 1.17513 -0.00001 0.00000 -0.00004 -0.00004 1.17509 D25 -3.09825 0.00000 0.00000 0.00015 0.00015 -3.09810 D26 1.02929 0.00000 0.00000 0.00041 0.00041 1.02970 D27 -0.98052 -0.00001 0.00000 0.00022 0.00022 -0.98030 D28 1.17513 -0.00001 0.00000 -0.00004 -0.00004 1.17509 D29 -0.98052 -0.00001 0.00000 0.00022 0.00022 -0.98030 D30 -2.99033 -0.00002 0.00000 0.00003 0.00003 -2.99030 D31 -1.56681 0.00002 0.00000 0.00027 0.00027 -1.56654 D32 0.39518 -0.00001 0.00000 -0.00002 -0.00002 0.39516 D33 2.85638 -0.00003 0.00000 -0.00140 -0.00140 2.85499 D34 1.13770 0.00002 0.00000 -0.00048 -0.00048 1.13722 D35 3.09969 -0.00001 0.00000 -0.00077 -0.00077 3.09892 D36 -0.72229 -0.00003 0.00000 -0.00215 -0.00215 -0.72444 D37 1.56693 -0.00001 0.00000 -0.00042 -0.00042 1.56651 D38 -0.39508 0.00002 0.00000 -0.00003 -0.00003 -0.39511 D39 -2.85645 0.00003 0.00000 0.00145 0.00145 -2.85500 D40 -1.13759 -0.00001 0.00000 0.00033 0.00033 -1.13725 D41 -3.09959 0.00002 0.00000 0.00073 0.00073 -3.09887 D42 0.72222 0.00003 0.00000 0.00221 0.00221 0.72443 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.002050 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-6.456495D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420880 0.000430 0.312911 2 1 0 1.774505 0.000513 1.344509 3 6 0 0.959321 -1.218369 -0.218821 4 1 0 1.304106 -2.144804 0.240188 5 1 0 0.864016 -1.299873 -1.300179 6 6 0 0.958555 1.218972 -0.218743 7 1 0 1.302809 2.145584 0.240314 8 1 0 0.863200 1.300496 -1.300099 9 6 0 -1.420818 -0.000525 -0.312926 10 1 0 -1.774450 -0.000603 -1.344522 11 6 0 -0.959328 1.218293 0.218821 12 1 0 -1.304225 2.144703 -0.240160 13 1 0 -0.864017 1.299797 1.300182 14 6 0 -0.958415 -1.219046 0.218707 15 1 0 -1.302564 -2.145684 -0.240373 16 1 0 -0.863039 -1.300570 1.300057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090525 0.000000 3 C 1.407567 2.143408 0.000000 4 H 2.149641 2.458290 1.089885 0.000000 5 H 2.145447 3.084537 1.088605 1.811166 0.000000 6 C 1.407567 2.143402 2.437341 3.412479 2.742812 7 H 2.149627 2.458265 3.412472 4.290388 3.799583 8 H 2.145455 3.084538 2.742823 3.799602 2.600368 9 C 2.909798 3.599608 2.675269 3.511280 2.807747 10 H 3.599613 4.452635 3.197445 4.072642 2.941355 11 C 2.675338 3.197499 3.132102 4.053889 3.460217 12 H 3.511409 4.072751 4.053930 5.043214 4.205950 13 H 2.807813 2.941411 3.460215 4.205903 4.062789 14 C 2.675265 3.197437 1.967014 2.444686 2.373774 15 H 3.511278 4.072635 2.444688 2.650597 2.555905 16 H 2.807729 2.941331 2.373762 2.555890 3.121530 6 7 8 9 10 6 C 0.000000 7 H 1.089887 0.000000 8 H 1.088609 1.811160 0.000000 9 C 2.675343 3.511410 2.807829 0.000000 10 H 3.197508 4.072756 2.941433 1.090525 0.000000 11 C 1.967165 2.444912 2.373918 1.407567 2.143402 12 H 2.444916 2.650940 2.556148 2.149626 2.458265 13 H 2.373907 2.556132 3.121657 2.145456 3.084540 14 C 3.132103 4.053928 3.460223 1.407567 2.143408 15 H 4.053891 5.043213 4.205913 2.149641 2.458291 16 H 3.460209 4.205939 4.062789 2.145449 3.084539 11 12 13 14 15 11 C 0.000000 12 H 1.089887 0.000000 13 H 1.088608 1.811161 0.000000 14 C 2.437340 3.412470 2.742822 0.000000 15 H 3.412478 4.290387 3.799601 1.089885 0.000000 16 H 2.742811 3.799582 2.600367 1.088605 1.811166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431457 0.000007 0.260110 2 1 0 -1.823025 0.000005 1.277912 3 6 0 -0.950112 1.218667 -0.254108 4 1 0 -1.311333 2.145204 0.191872 5 1 0 -0.814817 1.300181 -1.331193 6 6 0 -0.950188 -1.218674 -0.254129 7 1 0 -1.311516 -2.145185 0.191822 8 1 0 -0.814899 -1.300188 -1.331218 9 6 0 1.431461 0.000005 -0.260109 10 1 0 1.823035 0.000002 -1.277907 11 6 0 0.950184 -1.218675 0.254128 12 1 0 1.311516 -2.145186 -0.191820 13 1 0 0.814883 -1.300188 1.331215 14 6 0 0.950114 1.218665 0.254107 15 1 0 1.311339 2.145202 -0.191870 16 1 0 0.814804 1.300179 1.331190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146255 4.0714498 2.4593546 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6299101623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000057 0.000007 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556982884 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047185 0.000012073 0.000057481 2 1 -0.000001942 -0.000000419 0.000004396 3 6 0.000031892 -0.000021929 0.000008231 4 1 0.000007967 0.000000498 0.000000096 5 1 -0.000044688 0.000004730 0.000008559 6 6 0.000051065 0.000011529 0.000010213 7 1 -0.000000311 -0.000000160 0.000002825 8 1 -0.000051362 -0.000006309 0.000011643 9 6 0.000047940 0.000012136 -0.000057393 10 1 0.000001810 -0.000000444 -0.000004291 11 6 -0.000050969 0.000011724 -0.000010403 12 1 0.000000526 -0.000000032 -0.000002737 13 1 0.000050662 -0.000006241 -0.000011629 14 6 -0.000031288 -0.000022385 -0.000008454 15 1 -0.000007956 0.000000457 -0.000000009 16 1 0.000043837 0.000004771 -0.000008528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057481 RMS 0.000025031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041647 RMS 0.000014771 Search for a saddle point. Step number 6 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03175 0.00305 0.00414 0.01154 0.01320 Eigenvalues --- 0.01527 0.02257 0.02329 0.03048 0.03055 Eigenvalues --- 0.03383 0.03505 0.04060 0.04466 0.04681 Eigenvalues --- 0.05333 0.05366 0.05560 0.05665 0.05669 Eigenvalues --- 0.06432 0.06537 0.06978 0.09558 0.12162 Eigenvalues --- 0.12438 0.12780 0.14262 0.37976 0.38026 Eigenvalues --- 0.38428 0.38840 0.38856 0.38979 0.38990 Eigenvalues --- 0.39217 0.39309 0.39323 0.39736 0.47609 Eigenvalues --- 0.50121 0.53646 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A25 A12 1 -0.61454 0.57138 0.10653 0.10634 -0.10154 A19 D4 D41 D10 D35 1 -0.10137 -0.09762 -0.09755 -0.09723 -0.09710 RFO step: Lambda0=1.055316518D-09 Lambda=-3.02318188D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023018 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R2 2.65992 0.00002 0.00000 -0.00011 -0.00011 2.65980 R3 2.65992 0.00001 0.00000 -0.00012 -0.00012 2.65980 R4 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05957 R5 2.05717 0.00000 0.00000 -0.00004 -0.00004 2.05713 R6 3.71712 -0.00003 0.00000 0.00087 0.00087 3.71799 R7 2.05959 0.00000 0.00000 -0.00002 -0.00002 2.05957 R8 2.05717 -0.00001 0.00000 -0.00005 -0.00005 2.05713 R9 3.71740 -0.00004 0.00000 0.00061 0.00061 3.71801 R10 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R11 2.65992 0.00001 0.00000 -0.00012 -0.00012 2.65980 R12 2.65992 0.00002 0.00000 -0.00011 -0.00011 2.65980 R13 2.05959 0.00000 0.00000 -0.00002 -0.00002 2.05957 R14 2.05717 -0.00001 0.00000 -0.00005 -0.00005 2.05713 R15 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05957 R16 2.05717 0.00000 0.00000 -0.00004 -0.00004 2.05713 A1 2.05302 0.00000 0.00000 0.00007 0.00007 2.05309 A2 2.05301 0.00000 0.00000 0.00008 0.00008 2.05309 A3 2.09349 0.00000 0.00000 0.00012 0.00012 2.09361 A4 2.06372 0.00000 0.00000 0.00012 0.00012 2.06384 A5 2.05872 0.00001 0.00000 0.00020 0.00020 2.05891 A6 1.80901 0.00000 0.00000 -0.00020 -0.00020 1.80881 A7 1.96319 0.00000 0.00000 0.00018 0.00018 1.96338 A8 1.78693 0.00001 0.00000 0.00009 0.00009 1.78702 A9 1.70679 -0.00004 0.00000 -0.00068 -0.00068 1.70610 A10 2.06369 0.00000 0.00000 0.00015 0.00015 2.06384 A11 2.05872 0.00001 0.00000 0.00020 0.00020 2.05892 A12 1.80896 0.00000 0.00000 -0.00015 -0.00015 1.80881 A13 1.96318 0.00001 0.00000 0.00020 0.00020 1.96337 A14 1.78703 0.00001 0.00000 0.00000 0.00000 1.78703 A15 1.70679 -0.00004 0.00000 -0.00070 -0.00070 1.70609 A16 2.05301 0.00000 0.00000 0.00008 0.00008 2.05309 A17 2.05302 0.00000 0.00000 0.00007 0.00007 2.05309 A18 2.09349 0.00000 0.00000 0.00012 0.00012 2.09361 A19 1.80896 0.00000 0.00000 -0.00015 -0.00015 1.80881 A20 1.78704 0.00001 0.00000 -0.00001 -0.00001 1.78703 A21 1.70678 -0.00004 0.00000 -0.00069 -0.00069 1.70609 A22 2.06369 0.00000 0.00000 0.00015 0.00015 2.06384 A23 2.05873 0.00001 0.00000 0.00020 0.00020 2.05892 A24 1.96318 0.00001 0.00000 0.00020 0.00020 1.96337 A25 1.80902 0.00000 0.00000 -0.00020 -0.00020 1.80881 A26 1.78693 0.00001 0.00000 0.00009 0.00009 1.78702 A27 1.70677 -0.00003 0.00000 -0.00067 -0.00067 1.70610 A28 2.06372 0.00000 0.00000 0.00012 0.00012 2.06384 A29 2.05872 0.00001 0.00000 0.00019 0.00019 2.05891 A30 1.96319 0.00000 0.00000 0.00018 0.00018 1.96338 D1 -0.39511 0.00000 0.00000 0.00038 0.00038 -0.39473 D2 -2.85499 -0.00002 0.00000 -0.00045 -0.00045 -2.85544 D3 1.56650 0.00002 0.00000 0.00042 0.00042 1.56692 D4 -3.09887 -0.00001 0.00000 -0.00032 -0.00032 -3.09918 D5 0.72444 -0.00003 0.00000 -0.00114 -0.00114 0.72329 D6 -1.13726 0.00000 0.00000 -0.00028 -0.00028 -1.13753 D7 0.39515 -0.00001 0.00000 -0.00042 -0.00042 0.39473 D8 2.85498 0.00002 0.00000 0.00046 0.00046 2.85545 D9 -1.56653 -0.00002 0.00000 -0.00039 -0.00039 -1.56693 D10 3.09892 0.00000 0.00000 0.00027 0.00027 3.09918 D11 -0.72444 0.00004 0.00000 0.00115 0.00115 -0.72329 D12 1.13723 0.00000 0.00000 0.00029 0.00029 1.13753 D13 0.94272 0.00000 0.00000 0.00003 0.00003 0.94275 D14 3.09812 0.00000 0.00000 0.00012 0.00012 3.09824 D15 -1.17509 0.00000 0.00000 0.00013 0.00013 -1.17496 D16 3.09811 0.00000 0.00000 0.00012 0.00012 3.09824 D17 -1.02967 0.00000 0.00000 0.00021 0.00021 -1.02946 D18 0.98031 0.00000 0.00000 0.00022 0.00022 0.98053 D19 -1.17509 0.00000 0.00000 0.00013 0.00013 -1.17496 D20 0.98031 0.00000 0.00000 0.00022 0.00022 0.98053 D21 2.99029 0.00000 0.00000 0.00023 0.00023 2.99052 D22 -0.94271 0.00000 0.00000 -0.00003 -0.00003 -0.94273 D23 -3.09810 0.00000 0.00000 -0.00013 -0.00013 -3.09823 D24 1.17509 0.00000 0.00000 -0.00012 -0.00012 1.17497 D25 -3.09810 0.00000 0.00000 -0.00013 -0.00013 -3.09823 D26 1.02970 -0.00001 0.00000 -0.00023 -0.00023 1.02947 D27 -0.98030 0.00000 0.00000 -0.00022 -0.00022 -0.98052 D28 1.17509 0.00000 0.00000 -0.00012 -0.00012 1.17497 D29 -0.98030 0.00000 0.00000 -0.00022 -0.00022 -0.98052 D30 -2.99030 0.00000 0.00000 -0.00021 -0.00021 -2.99051 D31 -1.56654 -0.00002 0.00000 -0.00039 -0.00039 -1.56692 D32 0.39516 -0.00001 0.00000 -0.00043 -0.00043 0.39473 D33 2.85499 0.00002 0.00000 0.00046 0.00046 2.85545 D34 1.13722 0.00000 0.00000 0.00030 0.00030 1.13753 D35 3.09892 0.00000 0.00000 0.00026 0.00026 3.09918 D36 -0.72444 0.00004 0.00000 0.00115 0.00115 -0.72329 D37 1.56651 0.00002 0.00000 0.00041 0.00041 1.56692 D38 -0.39511 0.00000 0.00000 0.00038 0.00038 -0.39473 D39 -2.85500 -0.00002 0.00000 -0.00045 -0.00045 -2.85544 D40 -1.13725 0.00000 0.00000 -0.00028 -0.00028 -1.13753 D41 -3.09887 -0.00001 0.00000 -0.00032 -0.00032 -3.09918 D42 0.72443 -0.00003 0.00000 -0.00114 -0.00114 0.72329 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000812 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-1.506310D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4076 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.967 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9672 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4076 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6295 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6289 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9482 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2422 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9557 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6487 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4827 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3835 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7916 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2409 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9562 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6455 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4817 -DE/DX = 0.0 ! ! A14 A(7,6,11) 102.3894 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.7921 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.629 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6295 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9481 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6458 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3896 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7914 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2408 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9563 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4818 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6489 -DE/DX = 0.0 ! ! A26 A(3,14,15) 102.3836 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.7909 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2423 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9559 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4828 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.638 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.5789 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.7539 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.552 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.5071 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.1601 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 22.6407 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 163.5784 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7556 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.5548 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -41.5075 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.1585 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0137 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.509 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -67.3275 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5089 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -58.9959 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.1676 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.3275 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.1678 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 171.3313 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0131 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.508 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.3278 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.5079 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 58.9972 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.167 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 67.3278 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.1671 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -171.3313 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7559 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6408 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.5787 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.1582 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5549 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.5072 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7542 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -22.638 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -163.5793 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.1597 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.552 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 41.5068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420880 0.000430 0.312911 2 1 0 1.774505 0.000513 1.344509 3 6 0 0.959321 -1.218369 -0.218821 4 1 0 1.304106 -2.144804 0.240188 5 1 0 0.864016 -1.299873 -1.300179 6 6 0 0.958555 1.218972 -0.218743 7 1 0 1.302809 2.145584 0.240314 8 1 0 0.863200 1.300496 -1.300099 9 6 0 -1.420818 -0.000525 -0.312926 10 1 0 -1.774450 -0.000603 -1.344522 11 6 0 -0.959328 1.218293 0.218821 12 1 0 -1.304225 2.144703 -0.240160 13 1 0 -0.864017 1.299797 1.300182 14 6 0 -0.958415 -1.219046 0.218707 15 1 0 -1.302564 -2.145684 -0.240373 16 1 0 -0.863039 -1.300570 1.300057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090525 0.000000 3 C 1.407567 2.143408 0.000000 4 H 2.149641 2.458290 1.089885 0.000000 5 H 2.145447 3.084537 1.088605 1.811166 0.000000 6 C 1.407567 2.143402 2.437341 3.412479 2.742812 7 H 2.149627 2.458265 3.412472 4.290388 3.799583 8 H 2.145455 3.084538 2.742823 3.799602 2.600368 9 C 2.909798 3.599608 2.675269 3.511280 2.807747 10 H 3.599613 4.452635 3.197445 4.072642 2.941355 11 C 2.675338 3.197499 3.132102 4.053889 3.460217 12 H 3.511409 4.072751 4.053930 5.043214 4.205950 13 H 2.807813 2.941411 3.460215 4.205903 4.062789 14 C 2.675265 3.197437 1.967014 2.444686 2.373774 15 H 3.511278 4.072635 2.444688 2.650597 2.555905 16 H 2.807729 2.941331 2.373762 2.555890 3.121530 6 7 8 9 10 6 C 0.000000 7 H 1.089887 0.000000 8 H 1.088609 1.811160 0.000000 9 C 2.675343 3.511410 2.807829 0.000000 10 H 3.197508 4.072756 2.941433 1.090525 0.000000 11 C 1.967165 2.444912 2.373918 1.407567 2.143402 12 H 2.444916 2.650940 2.556148 2.149626 2.458265 13 H 2.373907 2.556132 3.121657 2.145456 3.084540 14 C 3.132103 4.053928 3.460223 1.407567 2.143408 15 H 4.053891 5.043213 4.205913 2.149641 2.458291 16 H 3.460209 4.205939 4.062789 2.145449 3.084539 11 12 13 14 15 11 C 0.000000 12 H 1.089887 0.000000 13 H 1.088608 1.811161 0.000000 14 C 2.437340 3.412470 2.742822 0.000000 15 H 3.412478 4.290387 3.799601 1.089885 0.000000 16 H 2.742811 3.799582 2.600367 1.088605 1.811166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431457 0.000007 0.260110 2 1 0 -1.823025 0.000005 1.277912 3 6 0 -0.950112 1.218667 -0.254108 4 1 0 -1.311333 2.145204 0.191872 5 1 0 -0.814817 1.300181 -1.331193 6 6 0 -0.950188 -1.218674 -0.254129 7 1 0 -1.311516 -2.145185 0.191822 8 1 0 -0.814899 -1.300188 -1.331218 9 6 0 1.431461 0.000005 -0.260109 10 1 0 1.823035 0.000002 -1.277907 11 6 0 0.950184 -1.218675 0.254128 12 1 0 1.311516 -2.145186 -0.191820 13 1 0 0.814883 -1.300188 1.331215 14 6 0 0.950114 1.218665 0.254107 15 1 0 1.311339 2.145202 -0.191870 16 1 0 0.814804 1.300179 1.331190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146255 4.0714498 2.4593546 ********************************************************************** 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 -- -10.18658 -10.18658 -10.18656 -10.18656 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74814 -0.69945 -0.62958 Alpha occ. eigenvalues -- -0.55619 -0.54152 -0.46973 -0.44891 -0.43221 Alpha occ. eigenvalues -- -0.40021 -0.37178 -0.36432 -0.35735 -0.34737 Alpha occ. eigenvalues -- -0.33441 -0.26429 -0.19344 Alpha virt. eigenvalues -- -0.01131 0.06367 0.10944 0.11175 0.13037 Alpha virt. eigenvalues -- 0.14650 0.15205 0.15432 0.18923 0.19152 Alpha virt. eigenvalues -- 0.19792 0.19911 0.22335 0.30416 0.31673 Alpha virt. eigenvalues -- 0.35225 0.35274 0.50257 0.51132 0.51635 Alpha virt. eigenvalues -- 0.52410 0.57505 0.57621 0.60947 0.62524 Alpha virt. eigenvalues -- 0.63434 0.64910 0.66892 0.74344 0.74754 Alpha virt. eigenvalues -- 0.79546 0.80631 0.81020 0.83888 0.85951 Alpha virt. eigenvalues -- 0.86119 0.87832 0.90601 0.93797 0.94163 Alpha virt. eigenvalues -- 0.94217 0.96051 0.97653 1.04790 1.16471 Alpha virt. eigenvalues -- 1.18007 1.22310 1.24491 1.37550 1.39596 Alpha virt. eigenvalues -- 1.40537 1.52908 1.56381 1.58501 1.71481 Alpha virt. eigenvalues -- 1.73393 1.74588 1.80043 1.80931 1.89200 Alpha virt. eigenvalues -- 1.95276 2.01565 2.04003 2.08545 2.08579 Alpha virt. eigenvalues -- 2.09191 2.24207 2.24520 2.26435 2.27457 Alpha virt. eigenvalues -- 2.28728 2.29575 2.31014 2.47284 2.51636 Alpha virt. eigenvalues -- 2.58636 2.59402 2.76188 2.79147 2.81295 Alpha virt. eigenvalues -- 2.84688 4.14452 4.25285 4.26655 4.42194 Alpha virt. eigenvalues -- 4.42279 4.50732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831896 0.377862 0.552793 -0.028097 -0.033092 0.552820 2 H 0.377862 0.616941 -0.053274 -0.007275 0.005621 -0.053273 3 C 0.552793 -0.053274 5.092063 0.359551 0.375388 -0.047643 4 H -0.028097 -0.007275 0.359551 0.577404 -0.041729 0.005479 5 H -0.033092 0.005621 0.375388 -0.041729 0.575652 -0.008044 6 C 0.552820 -0.053273 -0.047643 0.005479 -0.008044 5.092053 7 H -0.028098 -0.007276 0.005479 -0.000204 -0.000122 0.359550 8 H -0.033094 0.005621 -0.008044 -0.000122 0.004805 0.375388 9 C -0.055312 -0.000549 -0.040090 0.002176 -0.007663 -0.040081 10 H -0.000549 0.000027 -0.001120 -0.000048 0.001523 -0.001120 11 C -0.040081 -0.001120 -0.021661 0.000565 -0.000150 0.148895 12 H 0.002175 -0.000048 0.000565 -0.000002 -0.000044 -0.009404 13 H -0.007661 0.001522 -0.000150 -0.000044 0.000066 -0.023410 14 C -0.040090 -0.001120 0.148940 -0.009414 -0.023418 -0.021661 15 H 0.002176 -0.000048 -0.009414 -0.000789 -0.002092 0.000565 16 H -0.007663 0.001523 -0.023419 -0.002092 0.002411 -0.000150 7 8 9 10 11 12 1 C -0.028098 -0.033094 -0.055312 -0.000549 -0.040081 0.002175 2 H -0.007276 0.005621 -0.000549 0.000027 -0.001120 -0.000048 3 C 0.005479 -0.008044 -0.040090 -0.001120 -0.021661 0.000565 4 H -0.000204 -0.000122 0.002176 -0.000048 0.000565 -0.000002 5 H -0.000122 0.004805 -0.007663 0.001523 -0.000150 -0.000044 6 C 0.359550 0.375388 -0.040081 -0.001120 0.148895 -0.009404 7 H 0.577404 -0.041732 0.002175 -0.000048 -0.009405 -0.000789 8 H -0.041732 0.575652 -0.007661 0.001522 -0.023410 -0.002090 9 C 0.002175 -0.007661 4.831894 0.377861 0.552820 -0.028098 10 H -0.000048 0.001522 0.377861 0.616941 -0.053273 -0.007276 11 C -0.009405 -0.023410 0.552820 -0.053273 5.092053 0.359550 12 H -0.000789 -0.002090 -0.028098 -0.007276 0.359550 0.577404 13 H -0.002090 0.002410 -0.033094 0.005621 0.375388 -0.041732 14 C 0.000565 -0.000150 0.552793 -0.053274 -0.047643 0.005479 15 H -0.000002 -0.000044 -0.028097 -0.007275 0.005479 -0.000204 16 H -0.000044 0.000066 -0.033092 0.005621 -0.008044 -0.000122 13 14 15 16 1 C -0.007661 -0.040090 0.002176 -0.007663 2 H 0.001522 -0.001120 -0.000048 0.001523 3 C -0.000150 0.148940 -0.009414 -0.023419 4 H -0.000044 -0.009414 -0.000789 -0.002092 5 H 0.000066 -0.023418 -0.002092 0.002411 6 C -0.023410 -0.021661 0.000565 -0.000150 7 H -0.002090 0.000565 -0.000002 -0.000044 8 H 0.002410 -0.000150 -0.000044 0.000066 9 C -0.033094 0.552793 -0.028097 -0.033092 10 H 0.005621 -0.053274 -0.007275 0.005621 11 C 0.375388 -0.047643 0.005479 -0.008044 12 H -0.041732 0.005479 -0.000204 -0.000122 13 H 0.575652 -0.008044 -0.000122 0.004805 14 C -0.008044 5.092062 0.359551 0.375388 15 H -0.000122 0.359551 0.577404 -0.041729 16 H 0.004805 0.375388 -0.041729 0.575653 Mulliken charges: 1 1 C -0.045985 2 H 0.114868 3 C -0.329966 4 H 0.144640 5 H 0.150887 6 C -0.329964 7 H 0.144635 8 H 0.150883 9 C -0.045985 10 H 0.114868 11 C -0.329965 12 H 0.144635 13 H 0.150884 14 C -0.329966 15 H 0.144640 16 H 0.150887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068883 3 C -0.034438 6 C -0.034445 9 C 0.068884 11 C -0.034446 14 C -0.034438 Electronic spatial extent (au): = 571.0497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3981 YY= -35.5136 ZZ= -36.3842 XY= 0.0000 XZ= -1.6665 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2995 YY= 2.5850 ZZ= 1.7144 XY= 0.0000 XZ= -1.6665 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0008 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0009 XXZ= -0.0001 XZZ= -0.0001 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9924 YYYY= -319.8552 ZZZZ= -91.2904 XXXY= 0.0000 XXXZ= -10.1901 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4038 ZZZY= 0.0000 XXYY= -111.4096 XXZZ= -73.0996 YYZZ= -70.6258 XXYZ= 0.0000 YYXZ= -3.3098 ZZXY= 0.0000 N-N= 2.306299101623D+02 E-N=-1.003394644757D+03 KE= 2.321954370220D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RB3LYP|6-31G(d)|C6H10|XJ1213|02-Mar -2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||Titl e Card Required||0,1|C,1.4208801811,0.0004297611,0.3129105635|H,1.7745 047284,0.0005132298,1.3445086438|C,0.9593211301,-1.2183688417,-0.21882 1252|H,1.3041062514,-2.1448044993,0.2401877505|H,0.8640156024,-1.29987 27272,-1.3001794602|C,0.9585550066,1.2189717783,-0.2187430119|H,1.3028 088474,2.1455835333,0.240314088|H,0.8632004105,1.3004956327,-1.3000986 597|C,-1.4208183705,-0.0005248227,-0.3129258372|H,-1.7744497802,-0.000 6032728,-1.3445215319|C,-0.9593280257,1.2182928789,0.2188213129|H,-1.3 04225349,2.1447030886,-0.2401596056|H,-0.864016832,1.299796613,1.30018 21975|C,-0.9584149728,-1.2190464496,0.2187069161|H,-1.302563605,-2.145 6838409,-0.2403725428|H,-0.8630385926,-1.3005700915,1.3000572591||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-234.5569829|RMSD=9.943e-009|RMSF=2. 503e-005|Dipole=0.000003,-0.0000597,-0.0000003|Quadrupole=-3.28209,1.9 219154,1.3601746,-0.0018371,1.0702178,0.0003907|PG=C01 [X(C6H10)]||@ IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 2 minutes 46.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 02 11:51:17 2016. 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5_631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4208801811,0.0004297611,0.3129105635 H,0,1.7745047284,0.0005132298,1.3445086438 C,0,0.9593211301,-1.2183688417,-0.218821252 H,0,1.3041062514,-2.1448044993,0.2401877505 H,0,0.8640156024,-1.2998727272,-1.3001794602 C,0,0.9585550066,1.2189717783,-0.2187430119 H,0,1.3028088474,2.1455835333,0.240314088 H,0,0.8632004105,1.3004956327,-1.3000986597 C,0,-1.4208183705,-0.0005248227,-0.3129258372 H,0,-1.7744497802,-0.0006032728,-1.3445215319 C,0,-0.9593280257,1.2182928789,0.2188213129 H,0,-1.304225349,2.1447030886,-0.2401596056 H,0,-0.864016832,1.299796613,1.3001821975 C,0,-0.9584149728,-1.2190464496,0.2187069161 H,0,-1.302563605,-2.1456838409,-0.2403725428 H,0,-0.8630385926,-1.3005700915,1.3000572591 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4076 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4076 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.967 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.9672 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4076 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4076 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6295 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6289 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9482 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2422 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9557 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.6487 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4827 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.3835 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 97.7916 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.2409 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 117.9562 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.6455 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4817 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 102.3894 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 97.7921 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.629 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6295 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9481 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.6458 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.3896 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 97.7914 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2408 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9563 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4818 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.6489 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 102.3836 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 97.7909 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.2423 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 117.9559 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4828 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -22.638 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -163.5789 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 89.7539 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.552 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 41.5071 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -65.1601 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 22.6407 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 163.5784 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -89.7556 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.5548 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -41.5075 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 65.1585 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.0137 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 177.509 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -67.3275 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.5089 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -58.9959 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 56.1676 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -67.3275 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 56.1678 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 171.3313 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.0131 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.508 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 67.3278 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -177.5079 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 58.9972 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.167 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 67.3278 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -56.1671 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -171.3313 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -89.7559 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 22.6408 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 163.5787 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 65.1582 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.5549 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -41.5072 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 89.7542 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -22.638 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -163.5793 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -65.1597 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.552 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 41.5068 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420880 0.000430 0.312911 2 1 0 1.774505 0.000513 1.344509 3 6 0 0.959321 -1.218369 -0.218821 4 1 0 1.304106 -2.144804 0.240188 5 1 0 0.864016 -1.299873 -1.300179 6 6 0 0.958555 1.218972 -0.218743 7 1 0 1.302809 2.145584 0.240314 8 1 0 0.863200 1.300496 -1.300099 9 6 0 -1.420818 -0.000525 -0.312926 10 1 0 -1.774450 -0.000603 -1.344522 11 6 0 -0.959328 1.218293 0.218821 12 1 0 -1.304225 2.144703 -0.240160 13 1 0 -0.864017 1.299797 1.300182 14 6 0 -0.958415 -1.219046 0.218707 15 1 0 -1.302564 -2.145684 -0.240373 16 1 0 -0.863039 -1.300570 1.300057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090525 0.000000 3 C 1.407567 2.143408 0.000000 4 H 2.149641 2.458290 1.089885 0.000000 5 H 2.145447 3.084537 1.088605 1.811166 0.000000 6 C 1.407567 2.143402 2.437341 3.412479 2.742812 7 H 2.149627 2.458265 3.412472 4.290388 3.799583 8 H 2.145455 3.084538 2.742823 3.799602 2.600368 9 C 2.909798 3.599608 2.675269 3.511280 2.807747 10 H 3.599613 4.452635 3.197445 4.072642 2.941355 11 C 2.675338 3.197499 3.132102 4.053889 3.460217 12 H 3.511409 4.072751 4.053930 5.043214 4.205950 13 H 2.807813 2.941411 3.460215 4.205903 4.062789 14 C 2.675265 3.197437 1.967014 2.444686 2.373774 15 H 3.511278 4.072635 2.444688 2.650597 2.555905 16 H 2.807729 2.941331 2.373762 2.555890 3.121530 6 7 8 9 10 6 C 0.000000 7 H 1.089887 0.000000 8 H 1.088609 1.811160 0.000000 9 C 2.675343 3.511410 2.807829 0.000000 10 H 3.197508 4.072756 2.941433 1.090525 0.000000 11 C 1.967165 2.444912 2.373918 1.407567 2.143402 12 H 2.444916 2.650940 2.556148 2.149626 2.458265 13 H 2.373907 2.556132 3.121657 2.145456 3.084540 14 C 3.132103 4.053928 3.460223 1.407567 2.143408 15 H 4.053891 5.043213 4.205913 2.149641 2.458291 16 H 3.460209 4.205939 4.062789 2.145449 3.084539 11 12 13 14 15 11 C 0.000000 12 H 1.089887 0.000000 13 H 1.088608 1.811161 0.000000 14 C 2.437340 3.412470 2.742822 0.000000 15 H 3.412478 4.290387 3.799601 1.089885 0.000000 16 H 2.742811 3.799582 2.600367 1.088605 1.811166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431457 0.000007 0.260110 2 1 0 -1.823025 0.000005 1.277912 3 6 0 -0.950112 1.218667 -0.254108 4 1 0 -1.311333 2.145204 0.191872 5 1 0 -0.814817 1.300181 -1.331193 6 6 0 -0.950188 -1.218674 -0.254129 7 1 0 -1.311516 -2.145185 0.191822 8 1 0 -0.814899 -1.300188 -1.331218 9 6 0 1.431461 0.000005 -0.260109 10 1 0 1.823035 0.000002 -1.277907 11 6 0 0.950184 -1.218675 0.254128 12 1 0 1.311516 -2.145186 -0.191820 13 1 0 0.814883 -1.300188 1.331215 14 6 0 0.950114 1.218665 0.254107 15 1 0 1.311339 2.145202 -0.191870 16 1 0 0.814804 1.300179 1.331190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146255 4.0714498 2.4593546 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6299101623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556982884 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.05D+01 8.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-04 2.62D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 7.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.01D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.34 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 -- -10.18658 -10.18658 -10.18656 -10.18656 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74814 -0.69945 -0.62958 Alpha occ. eigenvalues -- -0.55619 -0.54152 -0.46973 -0.44891 -0.43221 Alpha occ. eigenvalues -- -0.40021 -0.37178 -0.36432 -0.35735 -0.34737 Alpha occ. eigenvalues -- -0.33441 -0.26429 -0.19344 Alpha virt. eigenvalues -- -0.01131 0.06367 0.10944 0.11175 0.13037 Alpha virt. eigenvalues -- 0.14650 0.15205 0.15432 0.18923 0.19152 Alpha virt. eigenvalues -- 0.19792 0.19911 0.22335 0.30416 0.31673 Alpha virt. eigenvalues -- 0.35225 0.35274 0.50257 0.51132 0.51635 Alpha virt. eigenvalues -- 0.52410 0.57505 0.57621 0.60947 0.62524 Alpha virt. eigenvalues -- 0.63434 0.64910 0.66892 0.74344 0.74754 Alpha virt. eigenvalues -- 0.79546 0.80631 0.81020 0.83888 0.85951 Alpha virt. eigenvalues -- 0.86119 0.87832 0.90601 0.93797 0.94163 Alpha virt. eigenvalues -- 0.94217 0.96051 0.97653 1.04790 1.16471 Alpha virt. eigenvalues -- 1.18007 1.22310 1.24491 1.37550 1.39596 Alpha virt. eigenvalues -- 1.40537 1.52908 1.56381 1.58501 1.71481 Alpha virt. eigenvalues -- 1.73393 1.74588 1.80043 1.80931 1.89200 Alpha virt. eigenvalues -- 1.95276 2.01565 2.04003 2.08545 2.08579 Alpha virt. eigenvalues -- 2.09191 2.24207 2.24520 2.26435 2.27457 Alpha virt. eigenvalues -- 2.28728 2.29575 2.31014 2.47284 2.51636 Alpha virt. eigenvalues -- 2.58636 2.59402 2.76188 2.79147 2.81295 Alpha virt. eigenvalues -- 2.84688 4.14452 4.25285 4.26655 4.42194 Alpha virt. eigenvalues -- 4.42279 4.50732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831895 0.377862 0.552793 -0.028097 -0.033092 0.552820 2 H 0.377862 0.616941 -0.053274 -0.007275 0.005621 -0.053273 3 C 0.552793 -0.053274 5.092063 0.359551 0.375388 -0.047643 4 H -0.028097 -0.007275 0.359551 0.577404 -0.041729 0.005479 5 H -0.033092 0.005621 0.375388 -0.041729 0.575652 -0.008044 6 C 0.552820 -0.053273 -0.047643 0.005479 -0.008044 5.092053 7 H -0.028098 -0.007276 0.005479 -0.000204 -0.000122 0.359550 8 H -0.033094 0.005621 -0.008044 -0.000122 0.004805 0.375388 9 C -0.055312 -0.000549 -0.040090 0.002176 -0.007663 -0.040081 10 H -0.000549 0.000027 -0.001120 -0.000048 0.001523 -0.001120 11 C -0.040081 -0.001120 -0.021661 0.000565 -0.000150 0.148895 12 H 0.002175 -0.000048 0.000565 -0.000002 -0.000044 -0.009404 13 H -0.007661 0.001522 -0.000150 -0.000044 0.000066 -0.023410 14 C -0.040090 -0.001120 0.148940 -0.009414 -0.023418 -0.021661 15 H 0.002176 -0.000048 -0.009414 -0.000789 -0.002092 0.000565 16 H -0.007663 0.001523 -0.023419 -0.002092 0.002411 -0.000150 7 8 9 10 11 12 1 C -0.028098 -0.033094 -0.055312 -0.000549 -0.040081 0.002175 2 H -0.007276 0.005621 -0.000549 0.000027 -0.001120 -0.000048 3 C 0.005479 -0.008044 -0.040090 -0.001120 -0.021661 0.000565 4 H -0.000204 -0.000122 0.002176 -0.000048 0.000565 -0.000002 5 H -0.000122 0.004805 -0.007663 0.001523 -0.000150 -0.000044 6 C 0.359550 0.375388 -0.040081 -0.001120 0.148895 -0.009404 7 H 0.577404 -0.041732 0.002175 -0.000048 -0.009405 -0.000789 8 H -0.041732 0.575652 -0.007661 0.001522 -0.023410 -0.002090 9 C 0.002175 -0.007661 4.831894 0.377861 0.552820 -0.028098 10 H -0.000048 0.001522 0.377861 0.616941 -0.053273 -0.007276 11 C -0.009405 -0.023410 0.552820 -0.053273 5.092053 0.359550 12 H -0.000789 -0.002090 -0.028098 -0.007276 0.359550 0.577404 13 H -0.002090 0.002410 -0.033094 0.005621 0.375388 -0.041732 14 C 0.000565 -0.000150 0.552793 -0.053274 -0.047643 0.005479 15 H -0.000002 -0.000044 -0.028097 -0.007275 0.005479 -0.000204 16 H -0.000044 0.000066 -0.033092 0.005621 -0.008044 -0.000122 13 14 15 16 1 C -0.007661 -0.040090 0.002176 -0.007663 2 H 0.001522 -0.001120 -0.000048 0.001523 3 C -0.000150 0.148940 -0.009414 -0.023419 4 H -0.000044 -0.009414 -0.000789 -0.002092 5 H 0.000066 -0.023418 -0.002092 0.002411 6 C -0.023410 -0.021661 0.000565 -0.000150 7 H -0.002090 0.000565 -0.000002 -0.000044 8 H 0.002410 -0.000150 -0.000044 0.000066 9 C -0.033094 0.552793 -0.028097 -0.033092 10 H 0.005621 -0.053274 -0.007275 0.005621 11 C 0.375388 -0.047643 0.005479 -0.008044 12 H -0.041732 0.005479 -0.000204 -0.000122 13 H 0.575652 -0.008044 -0.000122 0.004805 14 C -0.008044 5.092063 0.359551 0.375388 15 H -0.000122 0.359551 0.577404 -0.041729 16 H 0.004805 0.375388 -0.041729 0.575653 Mulliken charges: 1 1 C -0.045984 2 H 0.114868 3 C -0.329966 4 H 0.144640 5 H 0.150887 6 C -0.329965 7 H 0.144636 8 H 0.150883 9 C -0.045984 10 H 0.114868 11 C -0.329965 12 H 0.144635 13 H 0.150884 14 C -0.329966 15 H 0.144640 16 H 0.150888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068884 3 C -0.034438 6 C -0.034446 9 C 0.068884 11 C -0.034446 14 C -0.034438 APT charges: 1 1 C -0.200001 2 H 0.009271 3 C 0.126509 4 H -0.001798 5 H -0.029347 6 C 0.126507 7 H -0.001794 8 H -0.029348 9 C -0.200002 10 H 0.009272 11 C 0.126508 12 H -0.001794 13 H -0.029348 14 C 0.126510 15 H -0.001797 16 H -0.029347 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190730 3 C 0.095364 6 C 0.095365 9 C -0.190730 11 C 0.095366 14 C 0.095365 Electronic spatial extent (au): = 571.0497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3981 YY= -35.5136 ZZ= -36.3842 XY= 0.0000 XZ= -1.6665 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2995 YY= 2.5850 ZZ= 1.7144 XY= 0.0000 XZ= -1.6665 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0008 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0009 XXZ= -0.0001 XZZ= -0.0001 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9924 YYYY= -319.8552 ZZZZ= -91.2904 XXXY= 0.0000 XXXZ= -10.1901 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4038 ZZZY= 0.0000 XXYY= -111.4096 XXZZ= -73.0996 YYZZ= -70.6258 XXYZ= 0.0000 YYXZ= -3.3098 ZZXY= 0.0000 N-N= 2.306299101623D+02 E-N=-1.003394646093D+03 KE= 2.321954376594D+02 Exact polarizability: 72.880 0.000 75.890 -6.015 0.000 53.237 Approx polarizability: 136.712 0.000 119.528 -14.519 0.000 78.984 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.2382 0.0006 0.0007 0.0008 21.5952 27.5651 Low frequencies --- 40.0210 194.4971 267.9968 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5617177 1.9465061 0.4004944 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.2382 194.4971 267.9623 Red. masses -- 10.4796 2.1443 7.9665 Frc consts -- 1.9727 0.0478 0.3370 IR Inten -- 0.0843 0.8687 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 3 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 4 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 5 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 6 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 7 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 8 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.14 -0.04 0.04 9 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 11 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 12 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 13 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 14 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 15 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 16 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 4 5 6 A A A Frequencies -- 375.5613 387.8259 439.2515 Red. masses -- 1.9547 4.2977 1.7814 Frc consts -- 0.1624 0.3809 0.2025 IR Inten -- 3.3020 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 2 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 3 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 4 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.04 -0.27 5 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 6 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 7 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.04 -0.27 8 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 9 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 10 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 11 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 12 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.04 0.27 13 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 14 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 15 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.04 0.27 16 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9089 518.3035 780.2764 Red. masses -- 1.5355 2.7504 1.3933 Frc consts -- 0.2145 0.4353 0.4998 IR Inten -- 1.2498 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 3 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 4 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 5 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 6 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 7 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 8 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 9 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 10 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 11 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 12 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 13 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 14 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 15 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 16 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.5021 828.4615 882.9740 Red. masses -- 1.7486 1.1730 1.1208 Frc consts -- 0.6454 0.4743 0.5148 IR Inten -- 168.8780 0.0001 30.2581 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 -0.17 0.00 3 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 4 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 5 1 0.11 -0.04 0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 6 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 7 1 -0.33 0.03 -0.11 0.19 0.12 0.27 0.40 0.01 0.22 8 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 9 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 -0.17 0.00 11 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 12 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 -0.40 0.01 -0.22 13 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 14 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 15 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 16 1 0.11 0.04 0.02 0.27 0.21 0.07 0.10 -0.12 0.01 13 14 15 A A A Frequencies -- 940.5481 988.8085 989.9370 Red. masses -- 1.2570 1.6897 1.1778 Frc consts -- 0.6552 0.9734 0.6800 IR Inten -- 1.1250 0.0000 18.8842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 2 1 0.00 -0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.13 3 6 -0.01 0.00 0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 4 1 0.20 0.19 -0.16 0.25 -0.14 0.27 -0.19 0.07 -0.18 5 1 0.20 -0.29 0.08 0.06 0.10 0.01 0.25 -0.07 0.05 6 6 0.01 0.00 -0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 7 1 -0.20 0.19 0.15 0.25 0.14 0.27 -0.20 -0.07 -0.18 8 1 -0.20 -0.29 -0.08 0.06 -0.10 0.01 0.25 0.07 0.05 9 6 0.00 0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 10 1 0.00 -0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.13 11 6 -0.01 0.00 0.07 0.03 0.10 0.03 -0.01 0.04 0.03 12 1 0.20 0.19 -0.15 -0.25 0.14 -0.27 -0.20 0.07 -0.18 13 1 0.20 -0.29 0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 14 6 0.01 0.00 -0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 15 1 -0.20 0.19 0.16 -0.25 -0.14 -0.27 -0.19 -0.07 -0.18 16 1 -0.20 -0.29 -0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 16 17 18 A A A Frequencies -- 1002.2082 1036.7147 1053.5190 Red. masses -- 1.0372 1.6536 1.2809 Frc consts -- 0.6138 1.0471 0.8376 IR Inten -- 0.0000 0.2504 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 2 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 4 1 0.26 0.16 -0.07 0.33 0.30 -0.12 -0.38 -0.25 0.05 5 1 -0.24 -0.23 -0.03 0.07 -0.04 -0.02 -0.19 0.01 -0.02 6 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 7 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 -0.38 0.25 0.05 8 1 0.24 -0.23 0.03 0.07 0.04 -0.02 -0.19 -0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 10 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 12 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 0.38 0.25 -0.05 13 1 0.24 0.23 0.03 0.07 -0.04 -0.02 0.19 -0.01 0.02 14 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 15 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 0.38 -0.25 -0.05 16 1 -0.24 0.23 -0.03 0.07 0.04 -0.02 0.19 0.01 0.02 19 20 21 A A A Frequencies -- 1056.1964 1127.4169 1127.5897 Red. masses -- 1.0491 1.2298 1.2095 Frc consts -- 0.6895 0.9210 0.9061 IR Inten -- 1.4568 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 2 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 3 6 -0.01 0.01 -0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.05 4 1 0.20 0.09 -0.02 0.34 0.08 0.08 0.07 0.04 -0.01 5 1 -0.41 -0.12 -0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 6 6 0.01 0.01 0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 7 1 -0.20 0.09 0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 8 1 0.41 -0.12 0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 9 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 10 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 11 6 -0.01 0.01 -0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 12 1 0.20 0.09 -0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 13 1 -0.41 -0.12 -0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 14 6 0.01 0.01 0.02 -0.06 0.02 -0.02 -0.03 0.03 0.05 15 1 -0.20 0.09 0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 16 1 0.41 -0.12 0.09 0.33 -0.06 0.04 0.43 0.02 0.12 22 23 24 A A A Frequencies -- 1161.0302 1260.0124 1271.6205 Red. masses -- 1.3810 1.4098 1.8624 Frc consts -- 1.0968 1.3187 1.7743 IR Inten -- 0.5058 1.5081 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 2 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 3 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 4 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 5 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 6 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 7 1 0.18 0.06 0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 8 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 9 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 10 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 11 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 12 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 13 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 14 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 15 1 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 16 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1124 1301.6348 1439.5126 Red. masses -- 1.2891 2.0173 1.4090 Frc consts -- 1.2779 2.0138 1.7203 IR Inten -- 0.0000 1.7077 0.5759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 3 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 4 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 5 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 6 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 7 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 8 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 9 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 11 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 12 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 13 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 14 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 15 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 16 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5852 1549.4767 1550.4954 Red. masses -- 1.2275 1.2599 1.2369 Frc consts -- 1.5683 1.7822 1.7519 IR Inten -- 0.0000 7.2985 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 2 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 3 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 4 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 5 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 6 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 7 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 8 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 9 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 11 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 12 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 13 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 14 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 15 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 16 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0044 1609.3438 3127.7787 Red. masses -- 1.6143 2.9367 1.0584 Frc consts -- 2.3029 4.4814 6.1003 IR Inten -- 0.0018 0.0000 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 4 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.11 -0.30 -0.16 5 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 6 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 7 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 8 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 12 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.11 0.30 0.16 13 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 14 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 15 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.11 0.30 -0.16 16 1 0.11 0.33 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 34 35 36 A A A Frequencies -- 3128.8424 3131.9840 3132.5643 Red. masses -- 1.0585 1.0573 1.0601 Frc consts -- 6.1054 6.1108 6.1290 IR Inten -- 25.3214 52.8276 0.0072 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 2 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 3 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 4 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 -0.11 0.30 0.15 5 1 -0.05 -0.02 0.30 0.05 0.02 -0.35 0.05 0.01 -0.29 6 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 7 1 0.12 0.31 -0.16 0.11 0.30 -0.15 -0.11 -0.29 0.15 8 1 -0.05 0.01 0.29 -0.05 0.02 0.36 0.04 -0.01 -0.28 9 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 10 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 11 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 12 1 0.12 -0.31 -0.16 -0.11 0.30 0.15 0.11 -0.29 -0.15 13 1 -0.05 -0.01 0.29 0.05 0.02 -0.36 -0.04 -0.01 0.28 14 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 15 1 0.12 0.31 -0.16 0.11 0.29 -0.15 0.11 0.30 -0.15 16 1 -0.05 0.02 0.30 -0.05 0.02 0.35 -0.05 0.01 0.29 37 38 39 A A A Frequencies -- 3143.7358 3145.0008 3196.2448 Red. masses -- 1.0886 1.0862 1.1148 Frc consts -- 6.3387 6.3298 6.7103 IR Inten -- 21.7989 0.0000 11.2405 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.12 -0.30 -0.14 5 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 6 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.31 0.14 8 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.05 0.03 0.34 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.12 -0.31 -0.14 13 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 16 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 40 41 42 A A A Frequencies -- 3199.5740 3200.3796 3202.6251 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7213 6.7222 6.7202 IR Inten -- 0.0001 0.0014 62.1482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 4 1 0.11 -0.30 -0.14 -0.11 0.29 0.14 -0.11 0.28 0.14 5 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 -0.05 -0.03 0.35 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 0.11 0.30 -0.14 0.11 0.30 -0.14 -0.11 -0.28 0.13 8 1 0.05 -0.03 -0.33 0.05 -0.03 -0.36 -0.05 0.03 0.35 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.11 0.30 0.14 0.11 -0.30 -0.14 -0.11 0.28 0.13 13 1 -0.05 -0.03 0.33 0.05 0.03 -0.36 -0.05 -0.03 0.35 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.11 -0.30 0.14 -0.11 -0.29 0.14 -0.11 -0.28 0.14 16 1 -0.05 0.03 0.34 -0.05 0.03 0.35 -0.05 0.03 0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.75436 443.26745 733.82716 X 0.99990 0.00000 -0.01407 Y 0.00000 1.00000 0.00000 Z 0.01407 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19540 0.11803 Rotational constants (GHZ): 4.51463 4.07145 2.45935 1 imaginary frequencies ignored. Zero-point vibrational energy 372959.9 (Joules/Mol) 89.13955 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.84 385.54 540.35 557.99 631.98 (Kelvin) 700.55 745.72 1122.64 1138.79 1191.97 1270.40 1353.24 1422.67 1424.30 1441.95 1491.60 1515.78 1519.63 1622.10 1622.35 1670.46 1812.87 1829.58 1866.25 1872.76 2071.13 2118.72 2229.35 2230.81 2238.74 2315.48 4500.17 4501.70 4506.22 4507.06 4523.13 4524.95 4598.68 4603.47 4604.63 4607.86 Zero-point correction= 0.142053 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148918 Thermal correction to Gibbs Free Energy= 0.113168 Sum of electronic and zero-point Energies= -234.414930 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408065 Sum of electronic and thermal Free Energies= -234.443815 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.077 17.317 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.008 Vibration 5 0.799 1.385 0.829 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.884146D-52 -52.053476 -119.857558 Total V=0 0.193280D+14 13.286188 30.592578 Vib (Bot) 0.234344D-64 -64.630146 -148.816411 Vib (Bot) 1 0.102731D+01 0.011703 0.026947 Vib (Bot) 2 0.721973D+00 -0.141479 -0.325767 Vib (Bot) 3 0.482916D+00 -0.316128 -0.727912 Vib (Bot) 4 0.463636D+00 -0.333823 -0.768656 Vib (Bot) 5 0.393793D+00 -0.404732 -0.931930 Vib (Bot) 6 0.341445D+00 -0.466679 -1.074568 Vib (Bot) 7 0.311912D+00 -0.505969 -1.165036 Vib (V=0) 0.512292D+01 0.709518 1.633725 Vib (V=0) 1 0.164253D+01 0.215513 0.496237 Vib (V=0) 2 0.137821D+01 0.139314 0.320783 Vib (V=0) 3 0.119513D+01 0.077416 0.178256 Vib (V=0) 4 0.118188D+01 0.072573 0.167105 Vib (V=0) 5 0.113645D+01 0.055552 0.127912 Vib (V=0) 6 0.110546D+01 0.043544 0.100264 Vib (V=0) 7 0.108931D+01 0.037152 0.085546 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129084D+06 5.110873 11.768220 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047185 0.000012099 0.000057508 2 1 -0.000001950 -0.000000419 0.000004373 3 6 0.000031874 -0.000021902 0.000008235 4 1 0.000007972 0.000000485 0.000000098 5 1 -0.000044686 0.000004724 0.000008554 6 6 0.000051104 0.000011480 0.000010216 7 1 -0.000000309 -0.000000150 0.000002828 8 1 -0.000051367 -0.000006304 0.000011643 9 6 0.000047928 0.000012162 -0.000057422 10 1 0.000001817 -0.000000444 -0.000004271 11 6 -0.000050999 0.000011683 -0.000010403 12 1 0.000000525 -0.000000022 -0.000002740 13 1 0.000050665 -0.000006236 -0.000011628 14 6 -0.000031262 -0.000022367 -0.000008455 15 1 -0.000007961 0.000000444 -0.000000012 16 1 0.000043834 0.000004766 -0.000008523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057508 RMS 0.000025033 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041654 RMS 0.000014771 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 --- -0.03982 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02425 0.02543 0.03865 0.04039 Eigenvalues --- 0.04296 0.04572 0.05225 0.05363 0.05462 Eigenvalues --- 0.05732 0.05794 0.05831 0.06040 0.07185 Eigenvalues --- 0.07382 0.07584 0.08838 0.10562 0.11483 Eigenvalues --- 0.13869 0.15149 0.15272 0.34236 0.34809 Eigenvalues --- 0.34956 0.35053 0.35135 0.35228 0.35273 Eigenvalues --- 0.35526 0.35580 0.35683 0.35880 0.41729 Eigenvalues --- 0.45060 0.47061 Eigenvectors required to have negative eigenvalues: R9 R6 R11 R3 R2 1 0.56430 -0.56418 -0.11341 -0.11341 0.11341 R12 D4 D41 D10 D35 1 0.11341 -0.10875 -0.10875 -0.10871 -0.10871 Angle between quadratic step and forces= 56.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027821 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R2 2.65992 0.00002 0.00000 -0.00009 -0.00009 2.65983 R3 2.65992 0.00001 0.00000 -0.00009 -0.00009 2.65983 R4 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R5 2.05717 0.00000 0.00000 -0.00004 -0.00004 2.05712 R6 3.71712 -0.00003 0.00000 0.00111 0.00111 3.71822 R7 2.05959 0.00000 0.00000 -0.00003 -0.00003 2.05956 R8 2.05717 -0.00001 0.00000 -0.00005 -0.00005 2.05712 R9 3.71740 -0.00004 0.00000 0.00082 0.00082 3.71822 R10 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R11 2.65992 0.00001 0.00000 -0.00009 -0.00009 2.65983 R12 2.65992 0.00002 0.00000 -0.00009 -0.00009 2.65983 R13 2.05959 0.00000 0.00000 -0.00003 -0.00003 2.05956 R14 2.05717 -0.00001 0.00000 -0.00005 -0.00005 2.05712 R15 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R16 2.05717 0.00000 0.00000 -0.00004 -0.00004 2.05712 A1 2.05302 0.00000 0.00000 0.00012 0.00012 2.05314 A2 2.05301 0.00000 0.00000 0.00013 0.00013 2.05314 A3 2.09349 0.00000 0.00000 0.00007 0.00007 2.09356 A4 2.06372 0.00000 0.00000 0.00019 0.00019 2.06390 A5 2.05872 0.00001 0.00000 0.00016 0.00016 2.05887 A6 1.80901 0.00000 0.00000 -0.00027 -0.00027 1.80874 A7 1.96319 0.00000 0.00000 0.00023 0.00023 1.96342 A8 1.78693 0.00001 0.00000 0.00009 0.00009 1.78702 A9 1.70679 -0.00004 0.00000 -0.00073 -0.00073 1.70606 A10 2.06369 0.00000 0.00000 0.00021 0.00021 2.06390 A11 2.05872 0.00001 0.00000 0.00015 0.00015 2.05887 A12 1.80896 0.00000 0.00000 -0.00021 -0.00021 1.80874 A13 1.96318 0.00001 0.00000 0.00024 0.00024 1.96342 A14 1.78703 0.00001 0.00000 -0.00001 -0.00001 1.78702 A15 1.70679 -0.00004 0.00000 -0.00073 -0.00073 1.70606 A16 2.05301 0.00000 0.00000 0.00013 0.00013 2.05314 A17 2.05302 0.00000 0.00000 0.00012 0.00012 2.05314 A18 2.09349 0.00000 0.00000 0.00007 0.00007 2.09356 A19 1.80896 0.00000 0.00000 -0.00022 -0.00022 1.80874 A20 1.78704 0.00001 0.00000 -0.00001 -0.00001 1.78702 A21 1.70678 -0.00004 0.00000 -0.00072 -0.00072 1.70606 A22 2.06369 0.00000 0.00000 0.00021 0.00021 2.06390 A23 2.05873 0.00001 0.00000 0.00015 0.00015 2.05887 A24 1.96318 0.00001 0.00000 0.00024 0.00024 1.96342 A25 1.80902 0.00000 0.00000 -0.00027 -0.00027 1.80874 A26 1.78693 0.00001 0.00000 0.00009 0.00009 1.78702 A27 1.70677 -0.00003 0.00000 -0.00071 -0.00071 1.70606 A28 2.06372 0.00000 0.00000 0.00019 0.00019 2.06390 A29 2.05872 0.00001 0.00000 0.00016 0.00016 2.05887 A30 1.96319 0.00000 0.00000 0.00023 0.00023 1.96342 D1 -0.39511 0.00000 0.00000 0.00035 0.00035 -0.39476 D2 -2.85499 -0.00002 0.00000 -0.00060 -0.00060 -2.85559 D3 1.56650 0.00002 0.00000 0.00038 0.00038 1.56688 D4 -3.09887 -0.00001 0.00000 -0.00046 -0.00046 -3.09933 D5 0.72444 -0.00003 0.00000 -0.00141 -0.00141 0.72302 D6 -1.13726 0.00000 0.00000 -0.00044 -0.00044 -1.13769 D7 0.39515 -0.00001 0.00000 -0.00040 -0.00040 0.39476 D8 2.85498 0.00002 0.00000 0.00061 0.00061 2.85559 D9 -1.56653 -0.00002 0.00000 -0.00035 -0.00035 -1.56688 D10 3.09892 0.00000 0.00000 0.00041 0.00041 3.09933 D11 -0.72444 0.00004 0.00000 0.00142 0.00142 -0.72302 D12 1.13723 0.00000 0.00000 0.00046 0.00046 1.13769 D13 0.94272 0.00000 0.00000 0.00015 0.00015 0.94286 D14 3.09812 0.00000 0.00000 0.00028 0.00028 3.09840 D15 -1.17509 0.00000 0.00000 0.00032 0.00032 -1.17476 D16 3.09811 0.00000 0.00000 0.00028 0.00028 3.09840 D17 -1.02967 0.00000 0.00000 0.00042 0.00042 -1.02925 D18 0.98031 0.00000 0.00000 0.00046 0.00046 0.98077 D19 -1.17509 0.00000 0.00000 0.00033 0.00033 -1.17476 D20 0.98031 0.00000 0.00000 0.00046 0.00046 0.98077 D21 2.99029 0.00000 0.00000 0.00050 0.00050 2.99080 D22 -0.94271 0.00000 0.00000 -0.00016 -0.00016 -0.94286 D23 -3.09810 0.00000 0.00000 -0.00030 -0.00030 -3.09840 D24 1.17509 0.00000 0.00000 -0.00033 -0.00033 1.17476 D25 -3.09810 0.00000 0.00000 -0.00030 -0.00030 -3.09840 D26 1.02970 -0.00001 0.00000 -0.00044 -0.00044 1.02925 D27 -0.98030 0.00000 0.00000 -0.00047 -0.00047 -0.98077 D28 1.17509 0.00000 0.00000 -0.00033 -0.00033 1.17476 D29 -0.98030 0.00000 0.00000 -0.00047 -0.00047 -0.98077 D30 -2.99030 0.00000 0.00000 -0.00050 -0.00050 -2.99080 D31 -1.56654 -0.00002 0.00000 -0.00034 -0.00034 -1.56688 D32 0.39516 -0.00001 0.00000 -0.00040 -0.00040 0.39476 D33 2.85499 0.00002 0.00000 0.00060 0.00060 2.85559 D34 1.13722 0.00000 0.00000 0.00047 0.00047 1.13769 D35 3.09892 0.00000 0.00000 0.00041 0.00041 3.09933 D36 -0.72444 0.00004 0.00000 0.00141 0.00141 -0.72302 D37 1.56651 0.00002 0.00000 0.00037 0.00037 1.56688 D38 -0.39511 0.00000 0.00000 0.00035 0.00035 -0.39476 D39 -2.85500 -0.00002 0.00000 -0.00059 -0.00059 -2.85559 D40 -1.13725 0.00000 0.00000 -0.00044 -0.00044 -1.13769 D41 -3.09887 -0.00001 0.00000 -0.00046 -0.00046 -3.09933 D42 0.72443 -0.00003 0.00000 -0.00141 -0.00141 0.72302 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000803 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-1.700461D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4076 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.967 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9672 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4076 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6295 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6289 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9482 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2422 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9557 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6487 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4827 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3835 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7916 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2409 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9562 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6455 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4817 -DE/DX = 0.0 ! ! A14 A(7,6,11) 102.3894 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.7921 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.629 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6295 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9481 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6458 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3896 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7914 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2408 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9563 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4818 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6489 -DE/DX = 0.0 ! ! A26 A(3,14,15) 102.3836 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.7909 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2423 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9559 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4828 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.638 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.5789 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.7539 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.552 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.5071 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.1601 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 22.6407 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 163.5784 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7556 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.5548 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -41.5075 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.1585 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0137 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.509 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -67.3275 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5089 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -58.9959 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.1676 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.3275 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.1678 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 171.3313 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0131 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.508 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.3278 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.5079 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 58.9972 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.167 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 67.3278 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.1671 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -171.3313 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7559 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6408 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.5787 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.1582 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5549 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.5072 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7542 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -22.638 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -163.5793 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.1597 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.552 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 02 11:52:45 2016.