Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4276. 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\boat_TS_qst2_boatahh_631Gd2.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 1.07015 1.20625 -0.17807 C 1.38983 -0.00048 0.41374 C 1.06984 -1.20664 -0.17862 C -1.07055 -1.20612 -0.17809 C -1.38973 0.00041 0.41398 C -1.06951 1.20658 -0.17864 H 1.09667 1.28156 -1.24934 H 1.27626 2.12336 0.34131 H 1.56756 -0.00074 1.47534 H 1.2756 -2.12423 0.34005 H 1.09519 -1.28128 -1.24995 H -1.27665 -2.12347 0.34088 H -1.09644 -1.28103 -1.24939 H -1.56732 0.00072 1.47559 H -1.09581 1.28082 -1.25 H -1.27525 2.12431 0.3398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1397 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1404 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3941 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8627 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.6261 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 91.3991 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.0649 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.6881 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.695 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.4462 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.4501 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3756 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 119.6419 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 118.8733 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 101.0511 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 91.3673 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.6939 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3786 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 101.0592 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 91.3664 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 119.6442 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 118.8672 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.692 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6792 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4593 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.4564 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3878 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 91.4186 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 101.0452 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 118.847 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.6433 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.6896 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7301 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -93.8932 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -34.4715 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 166.9052 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 175.9763 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) 17.353 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.046 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -120.0861 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 124.4114 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 120.1899 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 0.0578 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) -115.4447 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -124.3113 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 115.5566 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) 0.0541 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7544 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) -175.9779 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) 34.4018 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) 93.8681 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) -17.3554 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) -166.9757 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0211 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) -124.3476 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) 120.1576 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 124.3826 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) 0.0139 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) -115.4809 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) -120.1216 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) 115.5098 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) 0.015 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7469 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -93.8883 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) 175.9837 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) 17.3485 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) -34.4081 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) 166.9566 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7852 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) 34.4306 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) -176.0105 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) 93.8506 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) -166.9336 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) -17.3747 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 1.070147 1.206247 -0.178072 2 6 0 1.389829 -0.000478 0.413737 3 6 0 1.069839 -1.206642 -0.178620 4 6 0 -1.070545 -1.206123 -0.178093 5 6 0 -1.389732 0.000410 0.413976 6 6 0 -1.069508 1.206582 -0.178642 7 1 0 1.096674 1.281561 -1.249345 8 1 0 1.276264 2.123363 0.341314 9 1 0 1.567563 -0.000742 1.475338 10 1 0 1.275600 -2.124234 0.340045 11 1 0 1.095190 -1.281281 -1.249947 12 1 0 -1.276645 -2.123466 0.340884 13 1 0 -1.096444 -1.281030 -1.249388 14 1 0 -1.567323 0.000722 1.475586 15 1 0 -1.095805 1.280823 -1.250003 16 1 0 -1.275251 2.124308 0.339798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381528 0.000000 3 C 2.412889 1.381344 0.000000 4 C 3.225227 2.803085 2.140384 0.000000 5 C 2.802779 2.779561 2.803147 1.381357 0.000000 6 C 2.139655 2.802900 3.224974 2.412705 1.381518 7 H 1.074245 2.120237 2.708934 3.468860 3.254259 8 H 1.073940 2.128108 3.376666 4.106431 3.408775 9 H 2.106658 1.076376 2.106538 3.338621 3.141987 10 H 3.376797 2.128102 1.073931 2.572118 3.409336 11 H 2.708752 2.120168 1.074222 2.417628 3.253645 12 H 4.106548 3.409175 2.572244 1.073933 2.128140 13 H 3.468196 3.253821 2.417614 1.074223 2.120115 14 H 3.338281 3.142017 3.338974 2.106637 1.076362 15 H 2.417839 3.253942 3.467760 2.708234 2.120066 16 H 2.571365 3.409227 4.106511 3.376668 2.128274 6 7 8 9 10 6 C 0.000000 7 H 2.417514 0.000000 8 H 2.571671 1.808612 0.000000 9 H 3.338776 3.047939 2.425425 0.000000 10 H 4.106447 3.762661 4.247598 2.425562 0.000000 11 H 3.467430 2.562842 3.762512 3.047965 1.808644 12 H 3.376690 4.444736 4.955089 3.725918 2.552246 13 H 2.708401 3.372927 4.444094 4.019975 2.977228 14 H 2.106749 4.020283 3.725341 3.134886 3.726540 15 H 1.074252 2.192479 2.978065 4.020376 4.443673 16 H 1.073933 2.976848 2.551515 3.726510 4.955497 11 12 13 14 15 11 H 0.000000 12 H 2.977519 0.000000 13 H 2.191634 1.808628 0.000000 14 H 4.020079 2.425741 3.047966 0.000000 15 H 3.371177 3.762022 2.561853 3.047922 0.000000 16 H 4.443457 4.247774 3.762155 2.425889 1.808627 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 -1.070147 1.206247 0.178072 2 6 0 -1.389829 -0.000478 -0.413737 3 6 0 -1.069839 -1.206642 0.178620 4 6 0 1.070545 -1.206123 0.178093 5 6 0 1.389732 0.000409 -0.413976 6 6 0 1.069508 1.206582 0.178642 7 1 0 -1.096674 1.281561 1.249345 8 1 0 -1.276264 2.123363 -0.341314 9 1 0 -1.567563 -0.000742 -1.475338 10 1 0 -1.275600 -2.124234 -0.340045 11 1 0 -1.095190 -1.281281 1.249947 12 1 0 1.276645 -2.123466 -0.340884 13 1 0 1.096444 -1.281030 1.249388 14 1 0 1.567323 0.000722 -1.475586 15 1 0 1.095805 1.280823 1.250003 16 1 0 1.275251 2.124308 -0.339798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348615 3.7587795 2.3801579 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 228.8318295902 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= 2.71D-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) = -234.540466398 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0087 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= 9.50D-02 1.39D-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= 1.83D-02 3.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 7.94D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.89D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.90D-14 4.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 246 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 -- -10.17906 -10.17905 -10.17903 -10.17902 -10.16593 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75960 -0.69099 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52634 -0.48258 -0.45114 -0.43957 Alpha occ. eigenvalues -- -0.39944 -0.38163 -0.37378 -0.35302 -0.34425 Alpha occ. eigenvalues -- -0.33462 -0.23461 -0.20692 Alpha virt. eigenvalues -- 0.00098 0.02219 0.09749 0.11805 0.13193 Alpha virt. eigenvalues -- 0.14517 0.14695 0.17898 0.18955 0.19806 Alpha virt. eigenvalues -- 0.20297 0.23941 0.24200 0.26940 0.33065 Alpha virt. eigenvalues -- 0.36954 0.41462 0.48179 0.50550 0.54229 Alpha virt. eigenvalues -- 0.55705 0.55981 0.57930 0.61233 0.62064 Alpha virt. eigenvalues -- 0.64041 0.64996 0.67848 0.72213 0.74158 Alpha virt. eigenvalues -- 0.78742 0.80564 0.84662 0.86293 0.88313 Alpha virt. eigenvalues -- 0.88547 0.89231 0.90480 0.91758 0.93640 Alpha virt. eigenvalues -- 0.95242 0.96987 0.99363 1.02559 1.13152 Alpha virt. eigenvalues -- 1.15349 1.22134 1.24564 1.29294 1.42465 Alpha virt. eigenvalues -- 1.52168 1.55528 1.56357 1.63374 1.66384 Alpha virt. eigenvalues -- 1.73476 1.77628 1.82351 1.86829 1.91865 Alpha virt. eigenvalues -- 1.97179 2.03272 2.05897 2.07532 2.10060 Alpha virt. eigenvalues -- 2.10198 2.17883 2.19781 2.27054 2.27196 Alpha virt. eigenvalues -- 2.32435 2.33688 2.38863 2.52131 2.53130 Alpha virt. eigenvalues -- 2.59520 2.61010 2.77418 2.82976 2.87297 Alpha virt. eigenvalues -- 2.92573 4.14228 4.27744 4.31846 4.40359 Alpha virt. eigenvalues -- 4.43181 4.54723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096595 0.575733 -0.041937 -0.025143 -0.029080 0.109021 2 C 0.575733 4.717916 0.576099 -0.029046 -0.050068 -0.029094 3 C -0.041937 0.576099 5.096466 0.108635 -0.029057 -0.025137 4 C -0.025143 -0.029046 0.108635 5.096533 0.576065 -0.041920 5 C -0.029080 -0.050068 -0.029057 0.576065 4.717909 0.575742 6 C 0.109021 -0.029094 -0.025137 -0.041920 0.575742 5.096548 7 H 0.372688 -0.035262 -0.009730 0.001407 -0.001675 -0.014699 8 H 0.366577 -0.025946 0.005721 0.000257 0.000407 -0.008879 9 H -0.056225 0.380608 -0.056212 0.000433 -0.001401 0.000438 10 H 0.005721 -0.025936 0.366581 -0.008848 0.000408 0.000257 11 H -0.009730 -0.035281 0.372701 -0.014691 -0.001682 0.001411 12 H 0.000257 0.000406 -0.008844 0.366580 -0.025940 0.005721 13 H 0.001409 -0.001680 -0.014689 0.372702 -0.035275 -0.009741 14 H 0.000437 -0.001402 0.000434 -0.056206 0.380609 -0.056222 15 H -0.014695 -0.001678 0.001410 -0.009740 -0.035278 0.372690 16 H -0.008890 0.000408 0.000257 0.005721 -0.025943 0.366582 7 8 9 10 11 12 1 C 0.372688 0.366577 -0.056225 0.005721 -0.009730 0.000257 2 C -0.035262 -0.025946 0.380608 -0.025936 -0.035281 0.000406 3 C -0.009730 0.005721 -0.056212 0.366581 0.372701 -0.008844 4 C 0.001407 0.000257 0.000433 -0.008848 -0.014691 0.366580 5 C -0.001675 0.000407 -0.001401 0.000408 -0.001682 -0.025940 6 C -0.014699 -0.008879 0.000438 0.000257 0.001411 0.005721 7 H 0.574848 -0.042035 0.006185 -0.000054 0.005319 -0.000011 8 H -0.042035 0.567332 -0.007531 -0.000240 -0.000054 -0.000002 9 H 0.006185 -0.007531 0.619711 -0.007531 0.006187 0.000077 10 H -0.000054 -0.000240 -0.007531 0.567297 -0.042051 -0.002165 11 H 0.005319 -0.000054 0.006187 -0.042051 0.574894 0.001114 12 H -0.000011 -0.000002 0.000077 -0.002165 0.001114 0.567302 13 H -0.000226 -0.000011 -0.000072 0.001113 -0.005140 -0.042049 14 H -0.000072 0.000077 -0.000457 0.000077 -0.000072 -0.007526 15 H -0.005140 0.001117 -0.000072 -0.000011 -0.000226 -0.000054 16 H 0.001114 -0.002169 0.000077 -0.000002 -0.000011 -0.000240 13 14 15 16 1 C 0.001409 0.000437 -0.014695 -0.008890 2 C -0.001680 -0.001402 -0.001678 0.000408 3 C -0.014689 0.000434 0.001410 0.000257 4 C 0.372702 -0.056206 -0.009740 0.005721 5 C -0.035275 0.380609 -0.035278 -0.025943 6 C -0.009741 -0.056222 0.372690 0.366582 7 H -0.000226 -0.000072 -0.005140 0.001114 8 H -0.000011 0.000077 0.001117 -0.002169 9 H -0.000072 -0.000457 -0.000072 0.000077 10 H 0.001113 0.000077 -0.000011 -0.000002 11 H -0.005140 -0.000072 -0.000226 -0.000011 12 H -0.042049 -0.007526 -0.000054 -0.000240 13 H 0.574878 0.006186 0.005327 -0.000054 14 H 0.006186 0.619672 0.006185 -0.007521 15 H 0.005327 0.006185 0.574877 -0.042033 16 H -0.000054 -0.007521 -0.042033 0.567303 Mulliken charges: 1 1 C -0.342740 2 C -0.015777 3 C -0.342700 4 C -0.342738 5 C -0.015741 6 C -0.342717 7 H 0.147343 8 H 0.145378 9 H 0.115785 10 H 0.145383 11 H 0.147310 12 H 0.145375 13 H 0.147320 14 H 0.115800 15 H 0.147320 16 H 0.145400 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050019 2 C 0.100008 3 C -0.050007 4 C -0.050043 5 C 0.100059 6 C -0.049997 APT charges: 1 1 C -0.861391 2 C -0.425493 3 C -0.861104 4 C -0.861169 5 C -0.425484 6 C -0.861274 7 H 0.377943 8 H 0.496033 9 H 0.400146 10 H 0.496114 11 H 0.377718 12 H 0.496113 13 H 0.377771 14 H 0.400173 15 H 0.377789 16 H 0.496115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012585 2 C -0.025346 3 C 0.012728 4 C 0.012715 5 C -0.025311 6 C 0.012630 Electronic spatial extent (au): = 585.5510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0002 Z= 0.0566 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6481 YY= -35.5363 ZZ= -35.4726 XY= -0.0015 XZ= 0.0006 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7624 YY= 2.3494 ZZ= 2.4130 XY= -0.0015 XZ= 0.0006 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0017 YYY= -0.0033 ZZZ= 1.1668 XYY= 0.0009 XXY= 0.0025 XXZ= -2.1681 XZZ= 0.0007 YZZ= 0.0001 YYZ= -1.5956 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3577 YYYY= -311.9946 ZZZZ= -93.7813 XXXY= -0.0098 XXXZ= 0.0031 YYYX= 0.0015 YYYZ= -0.0020 ZZZX= -0.0003 ZZZY= -0.0007 XXYY= -115.8775 XXZZ= -75.5276 YYZZ= -68.7189 XXYZ= 0.0035 YYXZ= 0.0006 ZZXY= -0.0036 N-N= 2.288318295902D+02 E-N=-1.000083557482D+03 KE= 2.325254382160D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.742 -0.009 133.404 0.001 -0.022 79.723 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 -0.002506533 0.002098261 0.001159156 2 6 0.009546029 0.000000035 -0.002251310 3 6 -0.002394963 -0.002101914 0.001177740 4 6 0.002386556 -0.002104838 0.001185579 5 6 -0.009555185 0.000004544 -0.002277067 6 6 0.002512469 0.002097430 0.001174460 7 1 0.000751295 0.001040507 -0.008940955 8 1 0.002886735 0.008254047 0.003784557 9 1 0.001021337 -0.000006741 0.010226465 10 1 0.002879914 -0.008257696 0.003786961 11 1 0.000753866 -0.001031523 -0.008951942 12 1 -0.002878057 -0.008253531 0.003794104 13 1 -0.000753536 -0.001035756 -0.008950269 14 1 -0.001018330 0.000000012 0.010233714 15 1 -0.000742145 0.001043199 -0.008939191 16 1 -0.002889453 0.008253962 0.003787998 ------------------------------------------------------------------- Cartesian Forces: Max 0.010233714 RMS 0.004875860 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012889090 RMS 0.004350837 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 --- -0.03700 0.00247 0.00747 0.00944 0.01301 Eigenvalues --- 0.01492 0.02540 0.02668 0.03227 0.03333 Eigenvalues --- 0.03974 0.04144 0.04424 0.05093 0.05419 Eigenvalues --- 0.05567 0.05581 0.05662 0.05898 0.06186 Eigenvalues --- 0.07162 0.07250 0.08426 0.11015 0.11050 Eigenvalues --- 0.12233 0.13668 0.18810 0.37752 0.38003 Eigenvalues --- 0.38205 0.38328 0.38586 0.38813 0.38871 Eigenvalues --- 0.38878 0.38884 0.39097 0.40953 0.46160 Eigenvalues --- 0.46447 0.54994 Eigenvectors required to have negative eigenvalues: R2 R7 D4 D41 D21 1 0.56612 -0.56547 0.12147 -0.12130 0.12124 D36 D3 D18 D38 D35 1 -0.12122 0.11928 0.11914 -0.11911 -0.11911 RFO step: Lambda0=9.611794560D-08 Lambda=-4.88845102D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02858122 RMS(Int)= 0.00011280 Iteration 2 RMS(Cart)= 0.00010462 RMS(Int)= 0.00003480 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61071 0.01289 0.00000 0.02219 0.02219 2.63290 R2 4.04336 0.00642 0.00000 0.09059 0.09059 4.13395 R3 2.03003 0.00901 0.00000 0.02285 0.02285 2.05288 R4 2.02945 0.00943 0.00000 0.02367 0.02367 2.05312 R5 2.61036 0.01288 0.00000 0.02251 0.02251 2.63287 R6 2.03406 0.01025 0.00000 0.02641 0.02641 2.06047 R7 4.04474 0.00652 0.00000 0.08921 0.08921 4.13395 R8 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 R9 2.02999 0.00902 0.00000 0.02289 0.02289 2.05288 R10 2.61039 0.01288 0.00000 0.02250 0.02250 2.63288 R11 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 R12 2.02999 0.00902 0.00000 0.02289 0.02289 2.05287 R13 2.61069 0.01288 0.00000 0.02219 0.02219 2.63288 R14 2.03403 0.01026 0.00000 0.02643 0.02643 2.06046 R15 2.03004 0.00901 0.00000 0.02284 0.02284 2.05288 R16 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 A1 1.80457 0.00059 0.00000 0.00464 0.00457 1.80914 A2 2.07454 -0.00010 0.00000 -0.00007 -0.00006 2.07448 A3 2.08787 -0.00012 0.00000 0.00014 0.00005 2.08792 A4 1.59522 -0.00046 0.00000 -0.00965 -0.00963 1.58559 A5 1.76392 0.00090 0.00000 0.01464 0.01463 1.77855 A6 2.00168 -0.00033 0.00000 -0.00551 -0.00548 1.99621 A7 2.12398 0.00035 0.00000 0.00706 0.00703 2.13101 A8 2.04982 -0.00033 0.00000 -0.00490 -0.00490 2.04492 A9 2.04989 -0.00034 0.00000 -0.00496 -0.00496 2.04493 A10 1.80424 0.00057 0.00000 0.00494 0.00487 1.80911 A11 2.08814 -0.00012 0.00000 -0.00005 -0.00015 2.08799 A12 2.07473 -0.00010 0.00000 -0.00031 -0.00031 2.07442 A13 1.76367 0.00091 0.00000 0.01480 0.01479 1.77847 A14 1.59466 -0.00046 0.00000 -0.00905 -0.00902 1.58564 A15 2.00179 -0.00033 0.00000 -0.00560 -0.00557 1.99622 A16 1.80430 0.00057 0.00000 0.00491 0.00485 1.80914 A17 1.76382 0.00091 0.00000 0.01475 0.01475 1.77856 A18 1.59465 -0.00046 0.00000 -0.00911 -0.00908 1.58556 A19 2.08818 -0.00012 0.00000 -0.00009 -0.00019 2.08799 A20 2.07462 -0.00010 0.00000 -0.00023 -0.00022 2.07440 A21 2.00175 -0.00033 0.00000 -0.00558 -0.00555 1.99621 A22 2.12370 0.00036 0.00000 0.00723 0.00720 2.13090 A23 2.05005 -0.00034 0.00000 -0.00506 -0.00505 2.04500 A24 2.05000 -0.00034 0.00000 -0.00501 -0.00501 2.04499 A25 1.80446 0.00059 0.00000 0.00472 0.00465 1.80911 A26 1.59555 -0.00047 0.00000 -0.00987 -0.00984 1.58571 A27 1.76357 0.00090 0.00000 0.01483 0.01482 1.77839 A28 2.07427 -0.00010 0.00000 0.00007 0.00008 2.07435 A29 2.08817 -0.00013 0.00000 -0.00001 -0.00011 2.08806 A30 2.00171 -0.00033 0.00000 -0.00552 -0.00548 1.99623 D1 1.12975 -0.00140 0.00000 -0.01386 -0.01387 1.11588 D2 -1.63875 -0.00037 0.00000 -0.00428 -0.00428 -1.64302 D3 -0.60164 -0.00117 0.00000 -0.00514 -0.00513 -0.60677 D4 2.91304 -0.00014 0.00000 0.00445 0.00446 2.91751 D5 3.07136 0.00007 0.00000 0.00770 0.00768 3.07904 D6 0.30287 0.00110 0.00000 0.01728 0.01727 0.32014 D7 0.00080 -0.00001 0.00000 -0.00031 -0.00031 0.00049 D8 -2.09590 0.00013 0.00000 0.00168 0.00170 -2.09420 D9 2.17139 0.00047 0.00000 0.00781 0.00789 2.17928 D10 2.09771 -0.00014 0.00000 -0.00241 -0.00243 2.09528 D11 0.00101 0.00000 0.00000 -0.00041 -0.00041 0.00060 D12 -2.01489 0.00033 0.00000 0.00572 0.00577 -2.00912 D13 -2.16964 -0.00048 0.00000 -0.00851 -0.00858 -2.17823 D14 2.01684 -0.00034 0.00000 -0.00651 -0.00657 2.01027 D15 0.00094 0.00000 0.00000 -0.00038 -0.00038 0.00056 D16 -1.13018 0.00141 0.00000 0.01390 0.01391 -1.11626 D17 -3.07139 -0.00006 0.00000 -0.00797 -0.00795 -3.07934 D18 0.60043 0.00118 0.00000 0.00599 0.00599 0.60642 D19 1.63831 0.00038 0.00000 0.00433 0.00433 1.64264 D20 -0.30291 -0.00109 0.00000 -0.01754 -0.01753 -0.32044 D21 -2.91428 0.00015 0.00000 -0.00358 -0.00359 -2.91787 D22 0.00037 0.00000 0.00000 -0.00005 -0.00005 0.00032 D23 -2.17028 -0.00048 0.00000 -0.00813 -0.00821 -2.17848 D24 2.09715 -0.00014 0.00000 -0.00210 -0.00212 2.09503 D25 2.17089 0.00048 0.00000 0.00810 0.00818 2.17907 D26 0.00024 0.00000 0.00000 0.00002 0.00002 0.00026 D27 -2.01552 0.00033 0.00000 0.00605 0.00611 -2.00941 D28 -2.09652 0.00015 0.00000 0.00207 0.00209 -2.09442 D29 2.01603 -0.00033 0.00000 -0.00601 -0.00607 2.00996 D30 0.00026 0.00000 0.00000 0.00002 0.00002 0.00028 D31 1.13005 -0.00142 0.00000 -0.01400 -0.01401 1.11603 D32 -1.63866 -0.00039 0.00000 -0.00427 -0.00428 -1.64294 D33 3.07149 0.00006 0.00000 0.00778 0.00776 3.07925 D34 0.30279 0.00109 0.00000 0.01751 0.01749 0.32028 D35 -0.60054 -0.00118 0.00000 -0.00604 -0.00603 -0.60657 D36 2.91394 -0.00014 0.00000 0.00369 0.00370 2.91765 D37 -1.13071 0.00141 0.00000 0.01429 0.01430 -1.11641 D38 0.60093 0.00117 0.00000 0.00540 0.00540 0.60633 D39 -3.07196 -0.00007 0.00000 -0.00748 -0.00746 -3.07943 D40 1.63800 0.00038 0.00000 0.00456 0.00456 1.64256 D41 -2.91354 0.00014 0.00000 -0.00433 -0.00434 -2.91788 D42 -0.30325 -0.00110 0.00000 -0.01722 -0.01721 -0.32045 Item Value Threshold Converged? Maximum Force 0.012889 0.000450 NO RMS Force 0.004351 0.000300 NO Maximum Displacement 0.079481 0.001800 NO RMS Displacement 0.028588 0.001200 NO Predicted change in Energy=-2.513756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094127 1.218914 -0.176646 2 6 0 1.422730 -0.000439 0.411915 3 6 0 1.093432 -1.219392 -0.177046 4 6 0 -1.094159 -1.218873 -0.176645 5 6 0 -1.422705 0.000422 0.412046 6 6 0 -1.093466 1.219356 -0.177004 7 1 0 1.110388 1.299558 -1.259862 8 1 0 1.318323 2.145023 0.345335 9 1 0 1.608110 -0.000666 1.486393 10 1 0 1.317317 -2.145850 0.344443 11 1 0 1.109337 -1.299528 -1.260304 12 1 0 -1.318395 -2.145070 0.345159 13 1 0 -1.110418 -1.299307 -1.259875 14 1 0 -1.607999 0.000637 1.486535 15 1 0 -1.109478 1.299359 -1.260274 16 1 0 -1.317293 2.145876 0.344400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393272 0.000000 3 C 2.438306 1.393254 0.000000 4 C 3.275881 2.857571 2.187591 0.000000 5 C 2.857573 2.845435 2.857607 1.393262 0.000000 6 C 2.187592 2.857615 3.275669 2.438229 1.393261 7 H 1.086335 2.140651 2.741876 3.517937 3.301453 8 H 1.086465 2.149032 3.412146 4.172329 3.480948 9 H 2.125383 1.090352 2.125373 3.398820 3.215597 10 H 3.412182 2.149059 1.086463 2.635534 3.481204 11 H 2.741733 2.140600 1.086335 2.456872 3.301192 12 H 4.172401 3.481043 2.635619 1.086463 2.149068 13 H 3.517789 3.301330 2.456799 1.086334 2.140593 14 H 3.398801 3.215606 3.399073 2.125418 1.090349 15 H 2.456948 3.301176 3.517144 2.741529 2.140561 16 H 2.635467 3.481228 4.172352 3.412156 2.149107 6 7 8 9 10 6 C 0.000000 7 H 2.456825 0.000000 8 H 2.635607 1.826118 0.000000 9 H 3.399095 3.078997 2.447442 0.000000 10 H 4.172337 3.806238 4.290874 2.447534 0.000000 11 H 3.517195 2.599086 3.806138 3.078987 1.826124 12 H 3.412127 4.510049 5.035591 3.803329 2.635712 13 H 2.741634 3.418491 4.509866 4.076622 3.030573 14 H 2.125413 4.076704 3.803168 3.216109 3.803848 15 H 1.086338 2.219866 3.031063 4.076705 4.509315 16 H 1.086462 3.030436 2.635616 3.803915 5.035880 11 12 13 14 15 11 H 0.000000 12 H 3.030897 0.000000 13 H 2.219756 1.826117 0.000000 14 H 4.076699 2.447584 3.078994 0.000000 15 H 3.417215 3.805937 2.598666 3.078987 0.000000 16 H 4.509370 4.290946 3.806019 2.447659 1.826131 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 -1.094046 1.218994 0.176900 2 6 0 -1.422737 -0.000335 -0.411661 3 6 0 -1.093527 -1.219312 0.177299 4 6 0 1.094063 -1.218951 0.176898 5 6 0 1.422697 0.000320 -0.411792 6 6 0 1.093546 1.219278 0.177257 7 1 0 -1.110302 1.299638 1.260116 8 1 0 -1.318176 2.145119 -0.345081 9 1 0 -1.608118 -0.000549 -1.486139 10 1 0 -1.317480 -2.145755 -0.344189 11 1 0 -1.109439 -1.299448 1.260558 12 1 0 1.318232 -2.145165 -0.344905 13 1 0 1.110317 -1.299386 1.260129 14 1 0 1.607991 0.000522 -1.486281 15 1 0 1.109564 1.299280 1.260527 16 1 0 1.317440 2.145781 -0.344146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484795 3.6075980 2.2983287 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 225.6821060409 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= 2.96D-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\boat_TS_qst2_boatahh_631Gd2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000003 0.000035 Ang= 0.00 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) = -234.543058762 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 0.000318340 0.000022432 0.000240474 2 6 0.000831803 0.000005276 -0.000417838 3 6 0.000321258 -0.000026291 0.000239236 4 6 -0.000320647 -0.000026216 0.000240223 5 6 -0.000834748 0.000003079 -0.000425327 6 6 -0.000316221 0.000023859 0.000242851 7 1 0.000019917 0.000055474 -0.000400812 8 1 0.000254335 0.000381982 0.000104800 9 1 -0.000035339 -0.000000710 0.000526145 10 1 0.000252287 -0.000381384 0.000107847 11 1 0.000022671 -0.000058565 -0.000401639 12 1 -0.000251535 -0.000381027 0.000108697 13 1 -0.000022261 -0.000058827 -0.000401343 14 1 0.000034554 -0.000000155 0.000526827 15 1 -0.000020124 0.000061555 -0.000399991 16 1 -0.000254290 0.000379517 0.000109849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834748 RMS 0.000305660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993971 RMS 0.000248908 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 --- -0.03700 0.00247 0.00747 0.00935 0.01301 Eigenvalues --- 0.01494 0.02540 0.02668 0.03230 0.03332 Eigenvalues --- 0.03974 0.04144 0.04424 0.05093 0.05419 Eigenvalues --- 0.05563 0.05567 0.05662 0.05893 0.06186 Eigenvalues --- 0.07067 0.07249 0.08249 0.11015 0.11049 Eigenvalues --- 0.12233 0.13667 0.18767 0.37752 0.37870 Eigenvalues --- 0.38205 0.38328 0.38586 0.38813 0.38824 Eigenvalues --- 0.38878 0.38884 0.38894 0.40953 0.46156 Eigenvalues --- 0.46445 0.54709 Eigenvectors required to have negative eigenvalues: R2 R7 D4 D41 D21 1 0.56715 -0.56660 0.12151 -0.12135 0.12127 D36 D3 D18 D35 D38 1 -0.12126 0.11935 0.11922 -0.11920 -0.11920 RFO step: Lambda0=5.238663670D-12 Lambda=-5.76360262D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00525868 RMS(Int)= 0.00000799 Iteration 2 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00052 0.00000 0.00014 0.00014 2.63305 R2 4.13395 0.00099 0.00000 0.02903 0.02903 4.16298 R3 2.05288 0.00040 0.00000 0.00103 0.00103 2.05391 R4 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R5 2.63287 0.00052 0.00000 0.00017 0.00017 2.63304 R6 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R7 4.13395 0.00099 0.00000 0.02905 0.02905 4.16300 R8 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R9 2.05288 0.00041 0.00000 0.00103 0.00103 2.05391 R10 2.63288 0.00052 0.00000 0.00016 0.00016 2.63304 R11 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R12 2.05287 0.00040 0.00000 0.00103 0.00103 2.05391 R13 2.63288 0.00052 0.00000 0.00016 0.00016 2.63304 R14 2.06046 0.00051 0.00000 0.00151 0.00151 2.06197 R15 2.05288 0.00040 0.00000 0.00102 0.00102 2.05391 R16 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 A1 1.80914 0.00009 0.00000 -0.00225 -0.00225 1.80690 A2 2.07448 -0.00001 0.00000 0.00116 0.00114 2.07562 A3 2.08792 -0.00003 0.00000 0.00144 0.00144 2.08936 A4 1.58559 -0.00010 0.00000 -0.00485 -0.00485 1.58074 A5 1.77855 0.00013 0.00000 0.00079 0.00079 1.77934 A6 1.99621 -0.00003 0.00000 0.00061 0.00060 1.99681 A7 2.13101 0.00000 0.00000 0.00261 0.00261 2.13362 A8 2.04492 -0.00002 0.00000 -0.00042 -0.00043 2.04450 A9 2.04493 -0.00002 0.00000 -0.00043 -0.00044 2.04449 A10 1.80911 0.00009 0.00000 -0.00223 -0.00222 1.80689 A11 2.08799 -0.00003 0.00000 0.00138 0.00137 2.08936 A12 2.07442 -0.00001 0.00000 0.00121 0.00120 2.07562 A13 1.77847 0.00013 0.00000 0.00085 0.00085 1.77932 A14 1.58564 -0.00009 0.00000 -0.00490 -0.00490 1.58074 A15 1.99622 -0.00003 0.00000 0.00060 0.00059 1.99681 A16 1.80914 0.00009 0.00000 -0.00226 -0.00225 1.80689 A17 1.77856 0.00013 0.00000 0.00078 0.00078 1.77934 A18 1.58556 -0.00009 0.00000 -0.00483 -0.00483 1.58073 A19 2.08799 -0.00003 0.00000 0.00137 0.00137 2.08936 A20 2.07440 -0.00001 0.00000 0.00123 0.00122 2.07562 A21 1.99621 -0.00003 0.00000 0.00061 0.00060 1.99681 A22 2.13090 0.00000 0.00000 0.00272 0.00271 2.13361 A23 2.04500 -0.00002 0.00000 -0.00049 -0.00050 2.04450 A24 2.04499 -0.00002 0.00000 -0.00049 -0.00049 2.04450 A25 1.80911 0.00009 0.00000 -0.00222 -0.00222 1.80689 A26 1.58571 -0.00010 0.00000 -0.00496 -0.00496 1.58076 A27 1.77839 0.00013 0.00000 0.00092 0.00092 1.77931 A28 2.07435 -0.00001 0.00000 0.00128 0.00127 2.07562 A29 2.08806 -0.00003 0.00000 0.00131 0.00131 2.08937 A30 1.99623 -0.00003 0.00000 0.00059 0.00059 1.99681 D1 1.11588 -0.00018 0.00000 0.00347 0.00347 1.11935 D2 -1.64302 -0.00005 0.00000 -0.00157 -0.00157 -1.64459 D3 -0.60677 -0.00012 0.00000 0.01019 0.01019 -0.59658 D4 2.91751 0.00001 0.00000 0.00515 0.00515 2.92266 D5 3.07904 0.00003 0.00000 0.00357 0.00357 3.08261 D6 0.32014 0.00016 0.00000 -0.00147 -0.00147 0.31867 D7 0.00049 0.00000 0.00000 -0.00042 -0.00042 0.00006 D8 -2.09420 0.00002 0.00000 0.00002 0.00002 -2.09418 D9 2.17928 0.00006 0.00000 0.00050 0.00050 2.17977 D10 2.09528 -0.00003 0.00000 -0.00098 -0.00097 2.09431 D11 0.00060 0.00000 0.00000 -0.00053 -0.00053 0.00007 D12 -2.00912 0.00003 0.00000 -0.00005 -0.00005 -2.00917 D13 -2.17823 -0.00007 0.00000 -0.00142 -0.00142 -2.17964 D14 2.01027 -0.00004 0.00000 -0.00098 -0.00098 2.00930 D15 0.00056 0.00000 0.00000 -0.00050 -0.00050 0.00006 D16 -1.11626 0.00018 0.00000 -0.00314 -0.00314 -1.11940 D17 -3.07934 -0.00003 0.00000 -0.00330 -0.00330 -3.08264 D18 0.60642 0.00012 0.00000 -0.00988 -0.00988 0.59653 D19 1.64264 0.00006 0.00000 0.00190 0.00190 1.64454 D20 -0.32044 -0.00016 0.00000 0.00174 0.00174 -0.31870 D21 -2.91787 -0.00001 0.00000 -0.00484 -0.00484 -2.92271 D22 0.00032 0.00000 0.00000 -0.00027 -0.00027 0.00005 D23 -2.17848 -0.00006 0.00000 -0.00118 -0.00117 -2.17966 D24 2.09503 -0.00003 0.00000 -0.00073 -0.00073 2.09430 D25 2.17907 0.00006 0.00000 0.00070 0.00069 2.17976 D26 0.00026 0.00000 0.00000 -0.00022 -0.00022 0.00005 D27 -2.00941 0.00004 0.00000 0.00023 0.00023 -2.00918 D28 -2.09442 0.00003 0.00000 0.00024 0.00023 -2.09419 D29 2.00996 -0.00004 0.00000 -0.00068 -0.00068 2.00928 D30 0.00028 0.00000 0.00000 -0.00023 -0.00023 0.00005 D31 1.11603 -0.00018 0.00000 0.00333 0.00332 1.11936 D32 -1.64294 -0.00006 0.00000 -0.00165 -0.00165 -1.64459 D33 3.07925 0.00003 0.00000 0.00337 0.00337 3.08262 D34 0.32028 0.00016 0.00000 -0.00161 -0.00161 0.31867 D35 -0.60657 -0.00012 0.00000 0.01000 0.01000 -0.59656 D36 2.91765 0.00001 0.00000 0.00503 0.00503 2.92267 D37 -1.11641 0.00018 0.00000 -0.00300 -0.00300 -1.11942 D38 0.60633 0.00012 0.00000 -0.00979 -0.00979 0.59653 D39 -3.07943 -0.00003 0.00000 -0.00322 -0.00322 -3.08265 D40 1.64256 0.00006 0.00000 0.00197 0.00197 1.64453 D41 -2.91788 -0.00001 0.00000 -0.00482 -0.00482 -2.92270 D42 -0.32045 -0.00016 0.00000 0.00175 0.00175 -0.31870 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.016558 0.001800 NO RMS Displacement 0.005261 0.001200 NO Predicted change in Energy=-2.888914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101796 1.219820 -0.176624 2 6 0 1.427393 -0.000395 0.412003 3 6 0 1.101139 -1.220389 -0.176711 4 6 0 -1.101825 -1.219812 -0.176624 5 6 0 -1.427395 0.000386 0.412050 6 6 0 -1.101157 1.220392 -0.176648 7 1 0 1.112635 1.300127 -1.260479 8 1 0 1.327085 2.146655 0.344760 9 1 0 1.613418 -0.000484 1.487174 10 1 0 1.325948 -2.147387 0.344590 11 1 0 1.111886 -1.300610 -1.260573 12 1 0 -1.327102 -2.146663 0.344735 13 1 0 -1.112688 -1.300082 -1.260482 14 1 0 -1.613383 0.000448 1.487228 15 1 0 -1.111952 1.300632 -1.260508 16 1 0 -1.325945 2.147382 0.344678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393348 0.000000 3 C 2.440209 1.393345 0.000000 4 C 3.287514 2.868868 2.202964 0.000000 5 C 2.868861 2.854788 2.868870 1.393347 0.000000 6 C 2.202953 2.868866 3.287479 2.440204 1.393345 7 H 1.086880 2.141874 2.743663 3.525431 3.307329 8 H 1.087023 2.150443 3.414670 4.183843 3.492586 9 H 2.125823 1.091146 2.125820 3.409917 3.225280 10 H 3.414673 2.150445 1.087023 2.650687 3.492618 11 H 2.743650 2.141872 1.086880 2.466169 3.307296 12 H 4.183847 3.492598 2.650707 1.087023 2.150445 13 H 3.525421 3.307326 2.466159 1.086880 2.141874 14 H 3.409908 3.225280 3.409951 2.125824 1.091145 15 H 2.466174 3.307300 3.525328 2.743637 2.141867 16 H 2.650671 3.492613 4.183834 3.414671 2.150447 6 7 8 9 10 6 C 0.000000 7 H 2.466155 0.000000 8 H 2.650696 1.827400 0.000000 9 H 3.409950 3.080904 2.448938 0.000000 10 H 4.183834 3.808819 4.294043 2.448945 0.000000 11 H 3.525324 2.600737 3.808811 3.080905 1.827404 12 H 3.414668 4.517675 5.047504 3.815483 2.653050 13 H 2.743651 3.422447 4.517664 4.082919 3.039922 14 H 2.125823 4.082919 3.815467 3.226802 3.815558 15 H 1.086880 2.224587 3.039991 4.082928 4.517581 16 H 1.087023 3.039908 2.653030 3.815558 5.047532 11 12 13 14 15 11 H 0.000000 12 H 3.039981 0.000000 13 H 2.224574 1.827402 0.000000 14 H 4.082922 2.448945 3.080906 0.000000 15 H 3.422267 3.808798 2.600714 3.080903 0.000000 16 H 4.517577 4.294045 3.808809 2.448952 1.827403 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 -1.101518 1.220077 0.176968 2 6 0 -1.427401 -0.000061 -0.411659 3 6 0 -1.101434 -1.220131 0.177054 4 6 0 1.101530 -1.220071 0.176968 5 6 0 1.427386 0.000051 -0.411707 6 6 0 1.101435 1.220133 0.176991 7 1 0 -1.112338 1.300387 1.260823 8 1 0 -1.326590 2.146965 -0.344417 9 1 0 -1.613427 -0.000106 -1.486831 10 1 0 -1.326460 -2.147077 -0.344247 11 1 0 -1.112200 -1.300350 1.260917 12 1 0 1.326590 -2.146976 -0.344392 13 1 0 1.112374 -1.300344 1.260826 14 1 0 1.613375 0.000069 -1.486884 15 1 0 1.112249 1.300370 1.260852 16 1 0 1.326441 2.147070 -0.344334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423648 3.5748254 2.2834937 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 225.2324449394 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= 2.98D-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\boat_TS_qst2_boatahh_631Gd2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000003 0.000081 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) = -234.543091933 A.U. after 9 cycles NFock= 9 Conv=0.95D-09 -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 0.000089144 -0.000008705 0.000012002 2 6 0.000128622 -0.000000521 -0.000014491 3 6 0.000090158 0.000008714 0.000013207 4 6 -0.000090413 0.000009606 0.000012861 5 6 -0.000129073 -0.000002018 -0.000015222 6 6 -0.000088623 -0.000007342 0.000012886 7 1 0.000013400 -0.000002408 0.000012651 8 1 0.000027293 -0.000020056 -0.000013012 9 1 -0.000007285 -0.000000058 -0.000010534 10 1 0.000027358 0.000020156 -0.000013042 11 1 0.000013784 0.000002254 0.000012967 12 1 -0.000027039 0.000020097 -0.000012895 13 1 -0.000013600 0.000002451 0.000013006 14 1 0.000007295 -0.000000038 -0.000010355 15 1 -0.000013371 -0.000002006 0.000012827 16 1 -0.000027649 -0.000020125 -0.000012855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129073 RMS 0.000039189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191696 RMS 0.000033583 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03699 0.00247 0.00747 0.00879 0.01301 Eigenvalues --- 0.01498 0.02540 0.02668 0.03221 0.03332 Eigenvalues --- 0.03974 0.04144 0.04424 0.05093 0.05419 Eigenvalues --- 0.05501 0.05567 0.05662 0.05891 0.06186 Eigenvalues --- 0.06854 0.07249 0.08018 0.11014 0.11049 Eigenvalues --- 0.12233 0.13667 0.18678 0.37752 0.37875 Eigenvalues --- 0.38205 0.38328 0.38586 0.38813 0.38831 Eigenvalues --- 0.38878 0.38884 0.38895 0.40953 0.46154 Eigenvalues --- 0.46444 0.54712 Eigenvectors required to have negative eigenvalues: R2 R7 D4 D41 D21 1 -0.56700 0.56675 -0.12168 0.12153 -0.12150 D36 D3 D18 D35 D38 1 0.12150 -0.11953 -0.11951 0.11950 0.11938 RFO step: Lambda0=1.529465790D-11 Lambda=-2.18973275D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123316 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R2 4.16298 0.00019 0.00000 0.00695 0.00695 4.16993 R3 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R4 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R5 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16300 0.00019 0.00000 0.00694 0.00694 4.16994 R8 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R9 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R10 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R11 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R12 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R13 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R16 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 A1 1.80690 0.00003 0.00000 -0.00056 -0.00056 1.80634 A2 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A3 2.08936 -0.00002 0.00000 0.00023 0.00023 2.08959 A4 1.58074 -0.00001 0.00000 -0.00107 -0.00107 1.57967 A5 1.77934 0.00002 0.00000 0.00009 0.00009 1.77943 A6 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A7 2.13362 -0.00005 0.00000 0.00039 0.00039 2.13402 A8 2.04450 0.00002 0.00000 0.00009 0.00009 2.04458 A9 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A10 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A11 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A12 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A13 1.77932 0.00002 0.00000 0.00011 0.00011 1.77943 A14 1.58074 -0.00001 0.00000 -0.00108 -0.00108 1.57966 A15 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A16 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A17 1.77934 0.00002 0.00000 0.00009 0.00009 1.77943 A18 1.58073 -0.00001 0.00000 -0.00107 -0.00107 1.57967 A19 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A20 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A21 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A22 2.13361 -0.00005 0.00000 0.00040 0.00040 2.13402 A23 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A24 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A25 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A26 1.58076 -0.00001 0.00000 -0.00109 -0.00109 1.57967 A27 1.77931 0.00002 0.00000 0.00012 0.00012 1.77943 A28 2.07562 -0.00001 0.00000 0.00027 0.00027 2.07588 A29 2.08937 -0.00001 0.00000 0.00022 0.00022 2.08959 A30 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 D1 1.11935 -0.00003 0.00000 0.00099 0.00099 1.12034 D2 -1.64459 -0.00001 0.00000 -0.00073 -0.00073 -1.64533 D3 -0.59658 -0.00003 0.00000 0.00251 0.00251 -0.59408 D4 2.92266 -0.00001 0.00000 0.00079 0.00079 2.92345 D5 3.08261 0.00001 0.00000 0.00081 0.00081 3.08342 D6 0.31867 0.00003 0.00000 -0.00091 -0.00091 0.31776 D7 0.00006 0.00000 0.00000 -0.00007 -0.00007 0.00000 D8 -2.09418 0.00001 0.00000 0.00005 0.00005 -2.09413 D9 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D10 2.09431 -0.00001 0.00000 -0.00019 -0.00019 2.09412 D11 0.00007 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D12 -2.00917 0.00000 0.00000 -0.00013 -0.00013 -2.00930 D13 -2.17964 0.00000 0.00000 -0.00012 -0.00012 -2.17977 D14 2.00930 0.00000 0.00000 -0.00001 -0.00001 2.00929 D15 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D16 -1.11940 0.00003 0.00000 -0.00093 -0.00093 -1.12033 D17 -3.08264 -0.00001 0.00000 -0.00078 -0.00078 -3.08342 D18 0.59653 0.00003 0.00000 -0.00245 -0.00245 0.59408 D19 1.64454 0.00001 0.00000 0.00079 0.00079 1.64533 D20 -0.31870 -0.00003 0.00000 0.00094 0.00094 -0.31776 D21 -2.92271 0.00001 0.00000 -0.00073 -0.00073 -2.92345 D22 0.00005 0.00000 0.00000 -0.00006 -0.00006 0.00000 D23 -2.17966 0.00000 0.00000 -0.00011 -0.00011 -2.17977 D24 2.09430 -0.00001 0.00000 -0.00017 -0.00017 2.09413 D25 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D26 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D27 -2.00918 0.00000 0.00000 -0.00011 -0.00011 -2.00929 D28 -2.09419 0.00001 0.00000 0.00006 0.00006 -2.09413 D29 2.00928 0.00000 0.00000 0.00001 0.00001 2.00929 D30 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D31 1.11936 -0.00003 0.00000 0.00097 0.00097 1.12033 D32 -1.64459 -0.00001 0.00000 -0.00074 -0.00074 -1.64533 D33 3.08262 0.00001 0.00000 0.00080 0.00080 3.08342 D34 0.31867 0.00003 0.00000 -0.00091 -0.00091 0.31776 D35 -0.59656 -0.00003 0.00000 0.00248 0.00248 -0.59408 D36 2.92267 -0.00001 0.00000 0.00077 0.00077 2.92345 D37 -1.11942 0.00003 0.00000 -0.00091 -0.00091 -1.12033 D38 0.59653 0.00003 0.00000 -0.00245 -0.00245 0.59408 D39 -3.08265 -0.00001 0.00000 -0.00077 -0.00077 -3.08342 D40 1.64453 0.00001 0.00000 0.00080 0.00080 1.64533 D41 -2.92270 0.00001 0.00000 -0.00074 -0.00074 -2.92344 D42 -0.31870 -0.00003 0.00000 0.00094 0.00094 -0.31776 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003679 0.001800 NO RMS Displacement 0.001233 0.001200 NO Predicted change in Energy=-1.094858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103634 1.219843 -0.176635 2 6 0 1.428453 -0.000389 0.412113 3 6 0 1.102978 -1.220432 -0.176663 4 6 0 -1.103657 -1.219837 -0.176633 5 6 0 -1.428459 0.000380 0.412156 6 6 0 -1.102999 1.220438 -0.176598 7 1 0 1.113277 1.299930 -1.260489 8 1 0 1.329032 2.146701 0.344589 9 1 0 1.614953 -0.000451 1.487194 10 1 0 1.327875 -2.147423 0.344541 11 1 0 1.112580 -1.300500 -1.260519 12 1 0 -1.329040 -2.146708 0.344575 13 1 0 -1.113333 -1.299897 -1.260489 14 1 0 -1.614926 0.000415 1.487242 15 1 0 -1.112635 1.300537 -1.260451 16 1 0 -1.327880 2.147416 0.344638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290010 2.871456 2.206635 0.000000 5 C 2.871455 2.856912 2.871456 1.393233 0.000000 6 C 2.206633 2.871455 3.290013 2.440276 1.393233 7 H 1.086852 2.141906 2.743539 3.526863 3.308624 8 H 1.086989 2.150451 3.414731 4.186075 3.494998 9 H 2.125768 1.091137 2.125768 3.412633 3.227702 10 H 3.414731 2.150451 1.086989 2.654126 3.494997 11 H 2.743541 2.141907 1.086852 2.468405 3.308626 12 H 4.186075 3.494999 2.654126 1.086989 2.150451 13 H 3.526864 3.308625 2.468405 1.086852 2.141907 14 H 3.412632 3.227702 3.412631 2.125768 1.091137 15 H 2.468403 3.308626 3.526871 2.743543 2.141907 16 H 2.654124 3.494995 4.186075 3.414731 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.468404 0.000000 8 H 2.654124 1.827525 0.000000 9 H 3.412629 3.080979 2.448992 0.000000 10 H 4.186075 3.808729 4.294124 2.448991 0.000000 11 H 3.526870 2.600430 3.808730 3.080979 1.827525 12 H 3.414732 4.518900 5.049624 3.818257 2.656915 13 H 2.743541 3.422994 4.518900 4.084344 3.042025 14 H 2.125768 4.084343 3.818258 3.229880 3.818253 15 H 1.086852 2.225912 3.042020 4.084343 4.518906 16 H 1.086989 3.042025 2.656912 3.818250 5.049621 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 2.225913 1.827525 0.000000 14 H 4.084343 2.448990 3.080979 0.000000 15 H 3.423007 3.808732 2.600434 3.080979 0.000000 16 H 4.518905 4.294124 3.808731 2.448990 1.827525 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 -1.103311 1.220141 0.177010 2 6 0 -1.428462 -0.000002 -0.411738 3 6 0 -1.103317 -1.220134 0.177039 4 6 0 1.103317 -1.220137 0.177008 5 6 0 1.428450 -0.000008 -0.411780 6 6 0 1.103322 1.220139 0.176973 7 1 0 -1.112933 1.300231 1.260865 8 1 0 -1.328458 2.147061 -0.344213 9 1 0 -1.614962 -0.000014 -1.486818 10 1 0 -1.328466 -2.147064 -0.344166 11 1 0 -1.112941 -1.300200 1.260895 12 1 0 1.328449 -2.147069 -0.344200 13 1 0 1.112971 -1.300200 1.260864 14 1 0 1.614918 -0.000024 -1.486866 15 1 0 1.112979 1.300234 1.260827 16 1 0 1.328454 2.147055 -0.344263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421888 3.5671216 2.2803287 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 225.1458949745 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= 2.98D-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\boat_TS_qst2_boatahh_631Gd2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 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) = -234.543093071 A.U. after 7 cycles NFock= 7 Conv=0.59D-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 0.000004202 0.000001188 -0.000002238 2 6 0.000007379 -0.000000124 0.000007414 3 6 0.000004312 -0.000001041 -0.000002153 4 6 -0.000004424 -0.000000866 -0.000002168 5 6 -0.000007306 -0.000000203 0.000007517 6 6 -0.000004182 0.000001163 -0.000002236 7 1 0.000001530 -0.000000537 0.000005611 8 1 -0.000000194 -0.000006042 -0.000002846 9 1 -0.000001504 -0.000000003 -0.000008518 10 1 -0.000000188 0.000006003 -0.000002880 11 1 0.000001488 0.000000551 0.000005625 12 1 0.000000208 0.000006003 -0.000002878 13 1 -0.000001482 0.000000552 0.000005618 14 1 0.000001521 -0.000000017 -0.000008544 15 1 -0.000001485 -0.000000583 0.000005591 16 1 0.000000125 -0.000006044 -0.000002915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008544 RMS 0.000004035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008677 RMS 0.000002981 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03699 0.00248 0.00747 0.00885 0.01301 Eigenvalues --- 0.01497 0.02540 0.02668 0.03221 0.03332 Eigenvalues --- 0.03974 0.04144 0.04424 0.05093 0.05419 Eigenvalues --- 0.05505 0.05567 0.05662 0.05892 0.06186 Eigenvalues --- 0.06880 0.07249 0.08036 0.11014 0.11049 Eigenvalues --- 0.12233 0.13667 0.18685 0.37752 0.37865 Eigenvalues --- 0.38205 0.38328 0.38586 0.38813 0.38815 Eigenvalues --- 0.38878 0.38884 0.38888 0.40953 0.46154 Eigenvalues --- 0.46444 0.54691 Eigenvectors required to have negative eigenvalues: R2 R7 D4 D41 D21 1 -0.56690 0.56681 -0.12171 0.12157 -0.12155 D36 D18 D35 D3 D38 1 0.12155 -0.11960 0.11959 -0.11954 0.11940 RFO step: Lambda0=2.023832490D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R4 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R12 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A3 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A4 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A5 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A18 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A19 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A20 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 1.12034 0.00000 0.00000 0.00004 0.00004 1.12038 D2 -1.64533 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D3 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59398 D4 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D5 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D6 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D13 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D14 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D15 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D18 0.59408 0.00000 0.00000 -0.00010 -0.00010 0.59398 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D21 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D24 2.09413 0.00000 0.00000 0.00000 0.00000 2.09412 D25 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D28 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D29 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D34 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D35 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59398 D36 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D37 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D38 0.59408 0.00000 0.00000 -0.00010 -0.00010 0.59398 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.637293D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,8) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,10) 1.087 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,12) 1.087 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0869 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9391 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.7245 -DE/DX = 0.0 ! ! A4 A(6,1,7) 90.5082 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.9537 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,10) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,11) 118.9392 -DE/DX = 0.0 ! ! A13 A(4,3,10) 101.9538 -DE/DX = 0.0 ! ! A14 A(4,3,11) 90.5081 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.9538 -DE/DX = 0.0 ! ! A18 A(3,4,13) 90.5082 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.7244 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.9392 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4956 -DE/DX = 0.0 ! ! A26 A(1,6,15) 90.5082 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.9538 -DE/DX = 0.0 ! ! A28 A(5,6,15) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.7244 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1905 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -94.2702 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -34.0381 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 167.5012 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 176.667 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 18.2063 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -119.985 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 124.891 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 119.9845 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) -0.0003 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) -115.1242 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -124.8916 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 115.1236 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -0.0003 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1903 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -176.6668 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 34.0382 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 94.2704 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -18.2061 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) -167.5011 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) -124.8915 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) 119.9846 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 124.8912 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -0.0001 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) -115.1241 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -119.9849 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 115.1238 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) -0.0002 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1903 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -94.2703 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) 176.6669 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 18.2063 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) -34.0382 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 167.5012 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1902 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 34.0384 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -176.6667 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 94.2705 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -167.501 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -18.2061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103634 1.219843 -0.176635 2 6 0 1.428453 -0.000389 0.412113 3 6 0 1.102978 -1.220432 -0.176663 4 6 0 -1.103657 -1.219837 -0.176633 5 6 0 -1.428459 0.000380 0.412156 6 6 0 -1.102999 1.220438 -0.176598 7 1 0 1.113277 1.299930 -1.260489 8 1 0 1.329032 2.146701 0.344589 9 1 0 1.614953 -0.000451 1.487194 10 1 0 1.327875 -2.147423 0.344541 11 1 0 1.112580 -1.300500 -1.260519 12 1 0 -1.329040 -2.146708 0.344575 13 1 0 -1.113333 -1.299897 -1.260489 14 1 0 -1.614926 0.000415 1.487242 15 1 0 -1.112635 1.300537 -1.260451 16 1 0 -1.327880 2.147416 0.344638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290010 2.871456 2.206635 0.000000 5 C 2.871455 2.856912 2.871456 1.393233 0.000000 6 C 2.206633 2.871455 3.290013 2.440276 1.393233 7 H 1.086852 2.141906 2.743539 3.526863 3.308624 8 H 1.086989 2.150451 3.414731 4.186075 3.494998 9 H 2.125768 1.091137 2.125768 3.412633 3.227702 10 H 3.414731 2.150451 1.086989 2.654126 3.494997 11 H 2.743541 2.141907 1.086852 2.468405 3.308626 12 H 4.186075 3.494999 2.654126 1.086989 2.150451 13 H 3.526864 3.308625 2.468405 1.086852 2.141907 14 H 3.412632 3.227702 3.412631 2.125768 1.091137 15 H 2.468403 3.308626 3.526871 2.743543 2.141907 16 H 2.654124 3.494995 4.186075 3.414731 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.468404 0.000000 8 H 2.654124 1.827525 0.000000 9 H 3.412629 3.080979 2.448992 0.000000 10 H 4.186075 3.808729 4.294124 2.448991 0.000000 11 H 3.526870 2.600430 3.808730 3.080979 1.827525 12 H 3.414732 4.518900 5.049624 3.818257 2.656915 13 H 2.743541 3.422994 4.518900 4.084344 3.042025 14 H 2.125768 4.084343 3.818258 3.229880 3.818253 15 H 1.086852 2.225912 3.042020 4.084343 4.518906 16 H 1.086989 3.042025 2.656912 3.818250 5.049621 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 2.225913 1.827525 0.000000 14 H 4.084343 2.448990 3.080979 0.000000 15 H 3.423007 3.808732 2.600434 3.080979 0.000000 16 H 4.518905 4.294124 3.808731 2.448990 1.827525 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 -1.103311 1.220141 0.177010 2 6 0 -1.428462 -0.000002 -0.411738 3 6 0 -1.103317 -1.220134 0.177039 4 6 0 1.103317 -1.220137 0.177008 5 6 0 1.428450 -0.000008 -0.411780 6 6 0 1.103322 1.220139 0.176973 7 1 0 -1.112933 1.300231 1.260865 8 1 0 -1.328458 2.147061 -0.344213 9 1 0 -1.614962 -0.000014 -1.486818 10 1 0 -1.328466 -2.147064 -0.344166 11 1 0 -1.112941 -1.300200 1.260895 12 1 0 1.328449 -2.147069 -0.344200 13 1 0 1.112971 -1.300200 1.260864 14 1 0 1.614918 -0.000024 -1.486866 15 1 0 1.112979 1.300234 1.260827 16 1 0 1.328454 2.147055 -0.344263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421888 3.5671216 2.2803287 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042817 -0.021191 -0.023315 0.107709 2 C 0.566544 4.723793 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042817 0.566544 5.092618 0.107708 -0.023315 -0.021191 4 C -0.021191 -0.023315 0.107708 5.092617 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566544 6 C 0.107709 -0.023315 -0.021191 -0.042818 0.566544 5.092617 7 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013111 8 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 9 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 10 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 11 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001182 12 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 13 H 0.001183 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 14 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 15 H -0.013111 -0.001341 0.001182 -0.008936 -0.035404 0.370465 16 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 7 8 9 10 11 12 1 C 0.370465 0.364835 -0.054237 0.005211 -0.008936 0.000207 2 C -0.035404 -0.025869 0.377111 -0.025869 -0.035404 0.000374 3 C -0.008936 0.005211 -0.054237 0.364835 0.370465 -0.007183 4 C 0.001183 0.000207 0.000339 -0.007183 -0.013111 0.364835 5 C -0.001341 0.000374 -0.001128 0.000374 -0.001341 -0.025869 6 C -0.013111 -0.007183 0.000339 0.000207 0.001182 0.005211 7 H 0.575632 -0.041537 0.005751 -0.000054 0.005001 -0.000008 8 H -0.041537 0.567530 -0.007039 -0.000208 -0.000054 -0.000002 9 H 0.005751 -0.007039 0.617640 -0.007039 0.005751 0.000054 10 H -0.000054 -0.000208 -0.007039 0.567530 -0.041537 -0.001471 11 H 0.005001 -0.000054 0.005751 -0.041537 0.575631 0.000861 12 H -0.000008 -0.000002 0.000054 -0.001471 0.000861 0.567530 13 H -0.000174 -0.000008 -0.000051 0.000861 -0.003861 -0.041537 14 H -0.000051 0.000054 -0.000315 0.000054 -0.000051 -0.007039 15 H -0.003861 0.000861 -0.000051 -0.000008 -0.000174 -0.000054 16 H 0.000861 -0.001471 0.000054 -0.000002 -0.000008 -0.000208 13 14 15 16 1 C 0.001183 0.000339 -0.013111 -0.007183 2 C -0.001341 -0.001128 -0.001341 0.000374 3 C -0.013111 0.000339 0.001182 0.000207 4 C 0.370465 -0.054237 -0.008936 0.005211 5 C -0.035404 0.377111 -0.035404 -0.025869 6 C -0.008936 -0.054237 0.370465 0.364835 7 H -0.000174 -0.000051 -0.003861 0.000861 8 H -0.000008 0.000054 0.000861 -0.001471 9 H -0.000051 -0.000315 -0.000051 0.000054 10 H 0.000861 0.000054 -0.000008 -0.000002 11 H -0.003861 -0.000051 -0.000174 -0.000008 12 H -0.041537 -0.007039 -0.000054 -0.000208 13 H 0.575632 0.005751 0.005001 -0.000054 14 H 0.005751 0.617640 0.005751 -0.007039 15 H 0.005001 0.005751 0.575631 -0.041537 16 H -0.000054 -0.007039 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338320 4 C -0.338319 5 C -0.020186 6 C -0.338319 7 H 0.145585 8 H 0.144298 9 H 0.117059 10 H 0.144298 11 H 0.145585 12 H 0.144298 13 H 0.145585 14 H 0.117059 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048436 2 C 0.096873 3 C -0.048437 4 C -0.048437 5 C 0.096873 6 C -0.048436 Electronic spatial extent (au): = 605.5377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0001 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0001 YZZ= 0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1347 YYYY= -319.1242 ZZZZ= -94.8292 XXXY= 0.0001 XXXZ= 0.0030 YYYX= 0.0000 YYYZ= 0.0014 ZZZX= 0.0022 ZZZY= 0.0015 XXYY= -119.4766 XXZZ= -79.0152 YYZZ= -70.2661 XXYZ= 0.0005 YYXZ= 0.0007 ZZXY= 0.0000 N-N= 2.251458949745D+02 E-N=-9.924391814770D+02 KE= 2.321693674635D+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,1.1036335769,1.219842711,-0.1766350823|C,1.4284 53319,-0.0003887714,0.4121131504|C,1.1029776463,-1.2204320166,-0.17666 32475|C,-1.1036569185,-1.21983711,-0.1766329785|C,-1.4284586406,0.0003 79929,0.4121556879|C,-1.1029993105,1.2204384783,-0.1765979428|H,1.1132 768514,1.2999296995,-1.260489204|H,1.3290318564,2.1467010032,0.3445888 342|H,1.6149531345,-0.0004513541,1.4871935654|H,1.3278751878,-2.147422 9795,0.3445411086|H,1.1125798726,-1.3005004818,-1.2605191347|H,-1.3290 397421,-2.1467080724,0.3445751749|H,-1.1133326921,-1.2998974527,-1.260 4888198|H,-1.6149264812,0.0004147321,1.4872417004|H,-1.1126350876,1.30 0536541,-1.2604512645|H,-1.3278800424,2.1474155645,0.3446383722||Versi on=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=5.852e-009|RMSF=4.0 35e-006|Dipole=0.0000002,0.0000027,-0.024124|Quadrupole=-3.4171558,1.7 245364,1.6926194,0.0013877,0.0000772,0.0000004|PG=C01 [X(C6H10)]||@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 2 minutes 23.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 02 11:40:23 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\boat_TS_qst2_boatahh_631Gd2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1036335769,1.219842711,-0.1766350823 C,0,1.428453319,-0.0003887714,0.4121131504 C,0,1.1029776463,-1.2204320166,-0.1766632475 C,0,-1.1036569185,-1.21983711,-0.1766329785 C,0,-1.4284586406,0.000379929,0.4121556879 C,0,-1.1029993105,1.2204384783,-0.1765979428 H,0,1.1132768514,1.2999296995,-1.260489204 H,0,1.3290318564,2.1467010032,0.3445888342 H,0,1.6149531345,-0.0004513541,1.4871935654 H,0,1.3278751878,-2.1474229795,0.3445411086 H,0,1.1125798726,-1.3005004818,-1.2605191347 H,0,-1.3290397421,-2.1467080724,0.3445751749 H,0,-1.1133326921,-1.2998974527,-1.2604888198 H,0,-1.6149264812,0.0004147321,1.4872417004 H,0,-1.1126350876,1.300536541,-1.2604512645 H,0,-1.3278800424,2.1474155645,0.3446383722 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.087 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.087 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4956 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9391 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.7245 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 90.5082 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.9537 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.426 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2701 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.1459 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.1459 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4956 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 119.7244 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 118.9392 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 101.9538 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 90.5081 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.426 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4956 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 101.9538 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 90.5082 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 119.7244 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 118.9392 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.426 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2701 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.1459 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.1459 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4956 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 90.5082 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 101.9538 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 118.9392 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.7244 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.426 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1905 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -94.2702 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -34.0381 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 167.5012 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 176.667 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) 18.2063 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -119.985 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 124.891 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 119.9845 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) -0.0003 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) -115.1242 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -124.8916 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 115.1236 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) -0.0003 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1903 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) -176.6668 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) 34.0382 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) 94.2704 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) -18.2061 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) -167.5011 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0002 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) -124.8915 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) 119.9846 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 124.8912 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) -0.0001 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) -115.1241 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) -119.9849 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) 115.1238 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) -0.0002 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1903 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -94.2703 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) 176.6669 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) 18.2063 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) -34.0382 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) 167.5012 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1902 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) 34.0384 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) -176.6667 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) 94.2705 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) -167.501 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) -18.2061 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 1.103634 1.219843 -0.176635 2 6 0 1.428453 -0.000389 0.412113 3 6 0 1.102978 -1.220432 -0.176663 4 6 0 -1.103657 -1.219837 -0.176633 5 6 0 -1.428459 0.000380 0.412156 6 6 0 -1.102999 1.220438 -0.176598 7 1 0 1.113277 1.299930 -1.260489 8 1 0 1.329032 2.146701 0.344589 9 1 0 1.614953 -0.000451 1.487194 10 1 0 1.327875 -2.147423 0.344541 11 1 0 1.112580 -1.300500 -1.260519 12 1 0 -1.329040 -2.146708 0.344575 13 1 0 -1.113333 -1.299897 -1.260489 14 1 0 -1.614926 0.000415 1.487242 15 1 0 -1.112635 1.300537 -1.260451 16 1 0 -1.327880 2.147416 0.344638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290010 2.871456 2.206635 0.000000 5 C 2.871455 2.856912 2.871456 1.393233 0.000000 6 C 2.206633 2.871455 3.290013 2.440276 1.393233 7 H 1.086852 2.141906 2.743539 3.526863 3.308624 8 H 1.086989 2.150451 3.414731 4.186075 3.494998 9 H 2.125768 1.091137 2.125768 3.412633 3.227702 10 H 3.414731 2.150451 1.086989 2.654126 3.494997 11 H 2.743541 2.141907 1.086852 2.468405 3.308626 12 H 4.186075 3.494999 2.654126 1.086989 2.150451 13 H 3.526864 3.308625 2.468405 1.086852 2.141907 14 H 3.412632 3.227702 3.412631 2.125768 1.091137 15 H 2.468403 3.308626 3.526871 2.743543 2.141907 16 H 2.654124 3.494995 4.186075 3.414731 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.468404 0.000000 8 H 2.654124 1.827525 0.000000 9 H 3.412629 3.080979 2.448992 0.000000 10 H 4.186075 3.808729 4.294124 2.448991 0.000000 11 H 3.526870 2.600430 3.808730 3.080979 1.827525 12 H 3.414732 4.518900 5.049624 3.818257 2.656915 13 H 2.743541 3.422994 4.518900 4.084344 3.042025 14 H 2.125768 4.084343 3.818258 3.229880 3.818253 15 H 1.086852 2.225912 3.042020 4.084343 4.518906 16 H 1.086989 3.042025 2.656912 3.818250 5.049621 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 2.225913 1.827525 0.000000 14 H 4.084343 2.448990 3.080979 0.000000 15 H 3.423007 3.808732 2.600434 3.080979 0.000000 16 H 4.518905 4.294124 3.808731 2.448990 1.827525 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 -1.103311 1.220141 0.177010 2 6 0 -1.428462 -0.000002 -0.411738 3 6 0 -1.103317 -1.220134 0.177039 4 6 0 1.103317 -1.220137 0.177008 5 6 0 1.428450 -0.000008 -0.411780 6 6 0 1.103322 1.220139 0.176973 7 1 0 -1.112933 1.300231 1.260865 8 1 0 -1.328458 2.147061 -0.344213 9 1 0 -1.614962 -0.000014 -1.486818 10 1 0 -1.328466 -2.147064 -0.344166 11 1 0 -1.112941 -1.300200 1.260895 12 1 0 1.328449 -2.147069 -0.344200 13 1 0 1.112971 -1.300200 1.260864 14 1 0 1.614918 -0.000024 -1.486866 15 1 0 1.112979 1.300234 1.260827 16 1 0 1.328454 2.147055 -0.344263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421888 3.5671216 2.2803287 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 225.1458949745 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= 2.98D-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\boat_TS_qst2_boatahh_631Gd2.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) = -234.543093071 A.U. after 1 cycles NFock= 1 Conv=0.85D-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= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092618 0.566544 -0.042817 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723793 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042817 0.566544 5.092616 0.107708 -0.023315 -0.021191 4 C -0.021191 -0.023315 0.107708 5.092616 0.566545 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566545 4.723794 0.566544 6 C 0.107708 -0.023315 -0.021191 -0.042818 0.566544 5.092618 7 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013111 8 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 9 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 10 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 11 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001182 12 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 13 H 0.001183 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 14 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 15 H -0.013111 -0.001341 0.001182 -0.008936 -0.035404 0.370465 16 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 7 8 9 10 11 12 1 C 0.370465 0.364835 -0.054237 0.005211 -0.008936 0.000207 2 C -0.035404 -0.025869 0.377111 -0.025869 -0.035404 0.000374 3 C -0.008936 0.005211 -0.054237 0.364835 0.370465 -0.007183 4 C 0.001183 0.000207 0.000339 -0.007183 -0.013111 0.364835 5 C -0.001341 0.000374 -0.001128 0.000374 -0.001341 -0.025869 6 C -0.013111 -0.007183 0.000339 0.000207 0.001182 0.005211 7 H 0.575631 -0.041537 0.005751 -0.000054 0.005001 -0.000008 8 H -0.041537 0.567530 -0.007039 -0.000208 -0.000054 -0.000002 9 H 0.005751 -0.007039 0.617640 -0.007039 0.005751 0.000054 10 H -0.000054 -0.000208 -0.007039 0.567530 -0.041537 -0.001471 11 H 0.005001 -0.000054 0.005751 -0.041537 0.575632 0.000861 12 H -0.000008 -0.000002 0.000054 -0.001471 0.000861 0.567530 13 H -0.000174 -0.000008 -0.000051 0.000861 -0.003861 -0.041537 14 H -0.000051 0.000054 -0.000315 0.000054 -0.000051 -0.007039 15 H -0.003861 0.000861 -0.000051 -0.000008 -0.000174 -0.000054 16 H 0.000861 -0.001471 0.000054 -0.000002 -0.000008 -0.000208 13 14 15 16 1 C 0.001183 0.000339 -0.013111 -0.007183 2 C -0.001341 -0.001128 -0.001341 0.000374 3 C -0.013111 0.000339 0.001182 0.000207 4 C 0.370465 -0.054237 -0.008936 0.005211 5 C -0.035404 0.377111 -0.035404 -0.025869 6 C -0.008936 -0.054237 0.370465 0.364835 7 H -0.000174 -0.000051 -0.003861 0.000861 8 H -0.000008 0.000054 0.000861 -0.001471 9 H -0.000051 -0.000315 -0.000051 0.000054 10 H 0.000861 0.000054 -0.000008 -0.000002 11 H -0.003861 -0.000051 -0.000174 -0.000008 12 H -0.041537 -0.007039 -0.000054 -0.000208 13 H 0.575632 0.005751 0.005001 -0.000054 14 H 0.005751 0.617640 0.005751 -0.007039 15 H 0.005001 0.005751 0.575631 -0.041537 16 H -0.000054 -0.007039 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338320 2 C -0.020186 3 C -0.338318 4 C -0.338318 5 C -0.020186 6 C -0.338320 7 H 0.145585 8 H 0.144298 9 H 0.117059 10 H 0.144298 11 H 0.145584 12 H 0.144298 13 H 0.145584 14 H 0.117059 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048436 4 C -0.048436 5 C 0.096873 6 C -0.048437 APT charges: 1 1 C 0.081455 2 C -0.122098 3 C 0.081457 4 C 0.081457 5 C -0.122098 6 C 0.081455 7 H -0.013915 8 H -0.008568 9 H 0.004152 10 H -0.008569 11 H -0.013915 12 H -0.008569 13 H -0.013915 14 H 0.004152 15 H -0.013914 16 H -0.008568 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058973 2 C -0.117946 3 C 0.058973 4 C 0.058974 5 C -0.117946 6 C 0.058972 Electronic spatial extent (au): = 605.5377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0001 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0001 YZZ= 0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1347 YYYY= -319.1242 ZZZZ= -94.8292 XXXY= 0.0001 XXXZ= 0.0030 YYYX= 0.0000 YYYZ= 0.0014 ZZZX= 0.0022 ZZZY= 0.0015 XXYY= -119.4766 XXZZ= -79.0152 YYZZ= -70.2661 XXYZ= 0.0005 YYXZ= 0.0007 ZZXY= 0.0000 N-N= 2.251458949745D+02 E-N=-9.924391810546D+02 KE= 2.321693673782D+02 Exact polarizability: 72.802 0.000 80.965 0.000 0.000 55.245 Approx polarizability: 124.886 0.000 140.154 -0.001 -0.001 81.667 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 --- -530.3624 -8.3977 0.0001 0.0005 0.0006 15.4610 Low frequencies --- 17.6118 135.6115 261.7010 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5752617 1.2073887 0.5198262 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.3624 135.5557 261.7010 Red. masses -- 9.1577 2.2437 6.7701 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3356 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.14 0.02 -0.01 8 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.01 10 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 11 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 12 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 13 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 14 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 15 1 0.15 0.03 0.02 0.11 0.22 -0.17 -0.14 0.02 -0.01 16 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 339.3044 384.8878 401.5918 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2893 1.9968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.05 -0.07 0.00 0.09 -0.01 0.09 -0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 3 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.01 -0.09 -0.03 4 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.01 0.09 0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 6 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 -0.01 -0.09 0.03 7 1 -0.21 0.16 0.05 -0.25 -0.05 0.09 -0.08 0.37 -0.05 8 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.28 9 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 10 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 11 1 0.21 0.16 -0.05 -0.25 0.05 0.09 -0.08 -0.37 -0.05 12 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 13 1 0.21 -0.16 0.05 -0.25 -0.05 -0.09 -0.08 0.37 0.05 14 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 15 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 -0.08 -0.37 0.05 16 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.28 7 8 9 A A A Frequencies -- 403.9641 437.1311 747.4732 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 0.03 -0.09 0.02 0.00 0.03 -0.01 2 6 0.16 0.00 -0.12 -0.11 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 0.04 0.05 0.03 0.09 0.02 0.00 -0.03 -0.01 4 6 0.04 0.04 0.05 -0.03 0.09 0.02 0.00 -0.03 -0.01 5 6 -0.16 0.00 -0.12 0.11 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 0.05 -0.03 -0.09 0.02 0.00 0.03 -0.01 7 1 -0.17 -0.19 0.06 0.11 -0.32 0.04 0.22 -0.08 -0.01 8 1 0.07 0.02 0.12 -0.01 0.03 0.25 -0.38 0.02 0.13 9 1 0.49 0.00 -0.17 -0.30 0.00 -0.05 -0.23 0.00 0.06 10 1 0.07 -0.02 0.12 -0.01 -0.03 0.25 -0.38 -0.02 0.13 11 1 -0.17 0.19 0.06 0.11 0.32 0.04 0.22 0.08 -0.01 12 1 -0.07 -0.02 0.12 0.01 -0.03 0.25 0.38 -0.02 0.13 13 1 0.17 0.19 0.06 -0.11 0.32 0.04 -0.22 0.08 -0.01 14 1 -0.49 0.00 -0.17 0.30 0.00 -0.05 0.23 0.00 0.06 15 1 0.17 -0.19 0.06 -0.11 -0.32 0.04 -0.22 -0.08 -0.01 16 1 -0.07 0.02 0.12 0.01 0.03 0.25 0.38 0.02 0.13 10 11 12 A A A Frequencies -- 769.4260 783.1776 831.6875 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6894 1.7000 23.3338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 0.02 0.01 -0.04 0.00 -0.03 -0.02 2 6 0.13 0.00 -0.01 0.00 0.01 0.00 0.00 0.05 0.00 3 6 -0.03 -0.03 -0.02 -0.02 0.01 0.04 0.00 -0.03 0.02 4 6 -0.03 0.03 0.02 0.02 0.01 0.04 0.00 -0.03 0.02 5 6 0.13 0.00 0.01 0.00 0.01 0.00 0.00 0.05 0.00 6 6 -0.03 -0.03 0.02 -0.02 0.01 -0.04 0.00 -0.03 -0.02 7 1 0.14 -0.03 -0.02 0.30 -0.19 -0.03 0.30 -0.05 -0.02 8 1 -0.39 -0.01 0.06 -0.28 0.07 0.19 0.38 0.06 -0.02 9 1 -0.35 0.00 0.08 0.00 -0.06 0.00 0.00 0.07 0.00 10 1 -0.39 0.01 0.06 0.28 0.07 -0.19 -0.38 0.06 0.02 11 1 0.14 0.03 -0.02 -0.30 -0.19 0.03 -0.30 -0.05 0.02 12 1 -0.39 -0.01 -0.06 -0.28 0.07 -0.19 0.38 0.06 0.02 13 1 0.14 -0.03 0.02 0.30 -0.19 0.03 0.30 -0.05 0.02 14 1 -0.35 0.00 -0.08 0.00 -0.06 0.00 0.00 0.07 0.00 15 1 0.14 0.03 0.02 -0.30 -0.19 -0.03 -0.30 -0.05 -0.02 16 1 -0.39 0.01 -0.06 0.28 0.07 0.19 -0.38 0.06 -0.02 13 14 15 A A A Frequencies -- 864.9013 960.6721 981.9005 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 3 6 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 0.02 0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 0.02 -0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 -0.29 0.16 0.04 0.22 0.28 0.01 0.28 0.02 0.00 8 1 0.30 -0.08 -0.17 -0.20 -0.17 -0.16 0.35 0.02 -0.07 9 1 0.00 0.11 0.00 0.00 0.22 0.00 -0.27 0.00 0.06 10 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 0.35 -0.02 -0.07 11 1 0.29 0.16 -0.04 -0.22 0.28 -0.01 0.28 -0.02 0.00 12 1 -0.30 0.08 -0.17 0.20 0.17 -0.16 -0.35 -0.02 -0.07 13 1 0.29 -0.16 0.04 -0.22 -0.28 0.01 -0.28 -0.02 0.00 14 1 0.00 -0.11 0.00 0.00 -0.22 0.00 0.27 0.00 0.06 15 1 -0.29 -0.16 -0.04 0.22 -0.28 -0.01 -0.28 0.02 0.00 16 1 0.30 0.08 0.17 -0.20 0.17 0.16 -0.35 0.02 -0.07 16 17 18 A A A Frequencies -- 989.4011 1013.0473 1020.1682 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2426 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 0.36 0.01 -0.01 8 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 0.33 0.07 -0.03 9 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 -0.01 0.00 10 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 -0.33 0.07 0.03 11 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 12 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.33 -0.07 -0.03 13 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 14 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 0.01 0.00 15 1 -0.24 0.27 0.01 -0.25 0.01 0.01 0.36 -0.01 0.01 16 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 0.33 -0.07 0.03 19 20 21 A A A Frequencies -- 1037.4144 1040.7514 1080.0379 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6365 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 -0.01 -0.08 0.03 -0.01 -0.08 -0.01 2 6 -0.05 0.00 0.00 0.06 0.00 -0.01 -0.03 0.00 0.05 3 6 -0.01 -0.09 -0.02 -0.01 0.08 0.03 -0.01 0.08 -0.01 4 6 0.01 -0.09 -0.02 -0.01 -0.08 -0.03 0.01 0.08 -0.01 5 6 0.05 0.00 0.00 0.06 0.00 0.01 0.03 0.00 0.05 6 6 0.01 0.09 -0.02 -0.01 0.08 -0.03 0.01 -0.08 -0.01 7 1 0.24 -0.08 0.00 -0.20 0.07 0.01 0.31 0.03 -0.03 8 1 0.11 0.25 0.21 0.13 -0.18 -0.20 -0.13 -0.16 -0.10 9 1 0.34 0.00 -0.07 -0.45 0.00 0.09 0.42 0.00 -0.03 10 1 0.11 -0.25 0.21 0.13 0.18 -0.20 -0.13 0.16 -0.10 11 1 0.24 0.08 0.00 -0.20 -0.07 0.01 0.31 -0.03 -0.03 12 1 -0.11 -0.25 0.21 0.13 -0.18 0.20 0.13 0.16 -0.10 13 1 -0.24 0.08 0.00 -0.20 0.07 -0.01 -0.31 -0.03 -0.03 14 1 -0.34 0.00 -0.07 -0.45 0.00 -0.09 -0.43 0.00 -0.03 15 1 -0.24 -0.08 0.00 -0.20 -0.07 -0.01 -0.31 0.03 -0.03 16 1 -0.11 0.25 0.21 0.13 0.18 0.20 0.13 -0.16 -0.10 22 23 24 A A A Frequencies -- 1081.2987 1284.8457 1286.6869 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2341 0.8669 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09 4 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 7 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 0.04 0.43 0.07 8 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 10 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 11 1 -0.37 0.09 0.02 0.18 -0.21 0.04 0.04 -0.43 0.07 12 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 13 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 0.04 0.43 -0.07 14 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 15 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 0.04 -0.43 -0.07 16 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 25 26 27 A A A Frequencies -- 1293.9516 1305.2589 1447.7165 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 7 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 8 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 9 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 10 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 11 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 12 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 13 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 14 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 15 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 16 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1460.1357 1542.4923 1556.7188 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 3 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 4 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 6 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 7 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 8 1 -0.03 -0.20 -0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 9 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.03 -0.19 0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 11 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 12 1 0.03 0.19 -0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 13 1 -0.05 0.28 0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 14 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 15 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 16 1 -0.03 0.20 0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1575.2141 1639.2733 3134.9659 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4949 6.2788 IR Inten -- 0.2023 0.0000 8.5656 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 -0.06 3 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 0.01 0.00 4 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 0.06 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 0.01 0.00 7 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 0.03 8 1 -0.05 0.05 0.26 0.01 0.01 -0.20 -0.02 0.10 -0.06 9 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 0.67 10 1 0.05 0.05 -0.26 -0.01 0.01 0.20 -0.02 -0.10 -0.06 11 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 0.03 12 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 -0.02 0.10 0.06 13 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 -0.03 14 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 -0.67 15 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 -0.03 16 1 0.05 0.05 0.26 0.01 -0.01 0.20 -0.02 -0.10 0.06 34 35 36 A A A Frequencies -- 3138.1710 3147.7945 3151.7695 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3441 0.0000 10.7344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 0.03 0.02 7 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 0.02 0.39 8 1 -0.02 0.09 -0.05 -0.06 0.26 -0.16 -0.06 0.25 -0.15 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 -0.02 -0.09 -0.05 0.06 0.26 0.16 -0.06 -0.25 -0.15 11 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 -0.02 0.39 12 1 0.02 -0.09 -0.05 0.06 -0.26 -0.16 -0.06 0.25 0.15 13 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 0.02 -0.39 14 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 -0.02 -0.39 16 1 0.02 0.09 -0.05 -0.06 -0.26 0.16 -0.06 -0.25 0.15 37 38 39 A A A Frequencies -- 3157.2673 3162.8975 3226.1199 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5544 5.2530 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 4 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 7 1 0.00 -0.02 -0.37 -0.01 -0.02 -0.36 0.00 0.03 0.31 8 1 0.07 -0.29 0.17 0.06 -0.28 0.17 0.08 -0.33 0.19 9 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 10 1 -0.07 -0.29 -0.17 0.06 0.28 0.17 -0.08 -0.33 -0.19 11 1 0.00 -0.02 0.37 -0.01 0.02 -0.36 0.00 0.03 -0.31 12 1 0.07 -0.29 -0.17 -0.06 0.28 0.17 -0.08 0.33 0.19 13 1 0.00 -0.02 0.37 0.01 0.02 -0.36 0.00 -0.03 0.31 14 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 15 1 0.00 -0.02 -0.37 0.01 -0.02 -0.36 0.00 -0.03 -0.31 16 1 -0.07 -0.29 0.17 -0.06 -0.28 0.17 0.08 0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2145 3237.4344 3241.2092 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2065 14.5819 48.4615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 8 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 9 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 11 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 12 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 13 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 14 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 15 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 16 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27296 505.93767 791.43906 X 1.00000 0.00000 0.00002 Y 0.00000 1.00000 0.00001 Z -0.00002 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44219 3.56712 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.2 (Joules/Mol) 88.32270 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.77 577.80 (Kelvin) 581.21 628.93 1075.45 1107.03 1126.82 1196.61 1244.40 1382.19 1412.73 1423.53 1457.55 1467.79 1492.61 1497.41 1553.93 1555.75 1848.60 1851.25 1861.71 1877.97 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.51 4515.12 4528.97 4534.69 4542.60 4550.70 4641.66 4643.24 4657.94 4663.37 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111342 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611746D-51 -51.213429 -117.923278 Total V=0 0.336888D+14 13.527485 31.148186 Vib (Bot) 0.144964D-63 -63.838739 -146.994129 Vib (Bot) 1 0.150179D+01 0.176608 0.406656 Vib (Bot) 2 0.741567D+00 -0.129850 -0.298990 Vib (Bot) 3 0.547493D+00 -0.261622 -0.602406 Vib (Bot) 4 0.468150D+00 -0.329615 -0.758966 Vib (Bot) 5 0.443307D+00 -0.353295 -0.813493 Vib (Bot) 6 0.439934D+00 -0.356612 -0.821130 Vib (Bot) 7 0.396369D+00 -0.401900 -0.925410 Vib (V=0) 0.798317D+01 0.902175 2.077335 Vib (V=0) 1 0.208283D+01 0.318655 0.733730 Vib (V=0) 2 0.139438D+01 0.144382 0.332452 Vib (V=0) 3 0.124145D+01 0.093929 0.216280 Vib (V=0) 4 0.118496D+01 0.073702 0.169706 Vib (V=0) 5 0.116822D+01 0.067526 0.155483 Vib (V=0) 6 0.116599D+01 0.066695 0.153570 Vib (V=0) 7 0.113805D+01 0.056162 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144382D+06 5.159513 11.880217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004210 0.000001194 -0.000002254 2 6 0.000007367 -0.000000343 0.000007401 3 6 0.000004310 -0.000001014 -0.000002140 4 6 -0.000004404 -0.000000864 -0.000002162 5 6 -0.000007319 -0.000000420 0.000007517 6 6 -0.000004173 0.000001193 -0.000002260 7 1 0.000001528 -0.000000524 0.000005575 8 1 -0.000000180 -0.000005981 -0.000002818 9 1 -0.000001502 0.000000030 -0.000008517 10 1 -0.000000202 0.000006068 -0.000002909 11 1 0.000001487 0.000000565 0.000005676 12 1 0.000000220 0.000006066 -0.000002904 13 1 -0.000001483 0.000000568 0.000005666 14 1 0.000001518 0.000000016 -0.000008538 15 1 -0.000001486 -0.000000571 0.000005552 16 1 0.000000108 -0.000005982 -0.000002885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008538 RMS 0.000004035 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008671 RMS 0.000002982 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03655 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02989 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06971 0.07567 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17792 0.34705 0.34948 Eigenvalues --- 0.35540 0.35676 0.35874 0.36079 0.36100 Eigenvalues --- 0.36142 0.36165 0.36386 0.37920 0.43334 Eigenvalues --- 0.43573 0.51523 Eigenvectors required to have negative eigenvalues: R7 R2 D41 D21 D36 1 0.57599 -0.57599 0.11797 -0.11797 0.11797 D4 D18 D35 D38 D3 1 -0.11797 -0.11570 0.11570 0.11570 -0.11570 Angle between quadratic step and forces= 66.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R4 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R12 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A3 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A4 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57964 A5 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A14 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A18 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A19 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A20 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 1.12034 0.00000 0.00000 0.00004 0.00004 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D4 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D5 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D6 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 2.09412 0.00000 0.00000 0.00000 0.00000 2.09413 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D13 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D14 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D15 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D16 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D18 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D21 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D24 2.09413 0.00000 0.00000 0.00000 0.00000 2.09412 D25 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D28 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D29 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D34 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D35 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D36 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D37 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D38 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-2.693011D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,8) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,10) 1.087 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,12) 1.087 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0869 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9391 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.7245 -DE/DX = 0.0 ! ! A4 A(6,1,7) 90.5082 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.9537 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,10) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,11) 118.9392 -DE/DX = 0.0 ! ! A13 A(4,3,10) 101.9538 -DE/DX = 0.0 ! ! A14 A(4,3,11) 90.5081 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.9538 -DE/DX = 0.0 ! ! A18 A(3,4,13) 90.5082 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.7244 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.9392 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4956 -DE/DX = 0.0 ! ! A26 A(1,6,15) 90.5082 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.9538 -DE/DX = 0.0 ! ! A28 A(5,6,15) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.7244 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1905 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -94.2702 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -34.0381 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 167.5012 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 176.667 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 18.2063 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -119.985 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 124.891 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 119.9845 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) -0.0003 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) -115.1242 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -124.8916 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 115.1236 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -0.0003 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1903 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -176.6668 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 34.0382 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 94.2704 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -18.2061 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) -167.5011 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) -124.8915 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) 119.9846 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 124.8912 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -0.0001 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) -115.1241 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -119.9849 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 115.1238 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) -0.0002 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1903 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -94.2703 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) 176.6669 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 18.2063 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) -34.0382 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 167.5012 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1902 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 34.0384 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -176.6667 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 94.2705 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -167.501 -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 11:41:48 2016.