Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3548. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\B3 YLPOPTBOAT1.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity genchk --------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- B3YLPOPTBOAT1 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06923 1.20665 -0.17914 C 1.38945 0.00097 0.41427 C 1.07035 -1.20588 -0.17765 C -1.06896 -1.20674 -0.17919 C -1.38948 -0.00093 0.41394 C -1.07048 1.20596 -0.1777 H 1.2751 2.12498 0.33817 H 1.56484 0.00171 1.47629 H -1.56627 -0.00173 1.4757 H -1.09723 1.28147 -1.24896 H -1.27704 2.12293 0.34177 H 1.09515 1.27974 -1.2506 H 1.27684 -2.12311 0.34138 H 1.0976 -1.28083 -1.24895 H -1.09487 -1.2806 -1.25059 H -1.27476 -2.12476 0.33872 Add virtual bond connecting atoms C4 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms H10 and H12 Dist= 4.14D+00. Add virtual bond connecting atoms H15 and H14 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1397 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3816 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1393 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.1924 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1925 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3699 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6676 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8314 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0488 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4222 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6854 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6567 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4513 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4486 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3933 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6437 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8391 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0857 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4109 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6766 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3765 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.425 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0477 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8564 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.643 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.682 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6746 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4498 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.454 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3845 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3869 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0922 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8644 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6286 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6806 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 88.6129 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 88.5778 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 88.5887 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 88.5754 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8213 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.6975 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0502 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.5314 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.383 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.0983 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.1032 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.2437 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.2646 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4898 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.3696 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.122 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0108 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.1298 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.6214 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 106.1868 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0636 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -102.7863 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.7417 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.0216 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.4656 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 93.7776 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -17.5022 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.0151 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0788 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 120.063 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.4405 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.3064 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.5518 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) -0.0553 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -120.2014 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) -0.0595 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.4369 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -106.116 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0292 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 102.9133 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.8066 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -93.7785 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.4132 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.0016 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.027 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 17.4418 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0292 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 106.1663 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -102.8204 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.7192 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.4628 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -175.9938 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 93.865 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -166.953 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -17.4096 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0636 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -106.0622 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 102.9441 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) -0.1267 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) -0.0581 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 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 1.069229 1.206648 -0.179143 2 6 0 1.389450 0.000974 0.414266 3 6 0 1.070347 -1.205878 -0.177652 4 6 0 -1.068960 -1.206740 -0.179193 5 6 0 -1.389479 -0.000932 0.413938 6 6 0 -1.070479 1.205963 -0.177704 7 1 0 1.275096 2.124975 0.338165 8 1 0 1.564838 0.001712 1.476288 9 1 0 -1.566274 -0.001731 1.475701 10 1 0 -1.097225 1.281465 -1.248958 11 1 0 -1.277038 2.122933 0.341767 12 1 0 1.095147 1.279740 -1.250599 13 1 0 1.276836 -2.123108 0.341379 14 1 0 1.097599 -1.280831 -1.248953 15 1 0 -1.094874 -1.280600 -1.250594 16 1 0 -1.274758 -2.124756 0.338723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381422 0.000000 3 C 2.412527 1.381552 0.000000 4 C 3.224328 2.802596 2.139308 0.000000 5 C 2.802720 2.778930 2.802252 1.381488 0.000000 6 C 2.139709 2.802441 3.224921 2.412704 1.381447 7 H 1.073924 2.128438 3.376769 4.106408 3.409572 8 H 2.106644 1.076407 2.106730 3.337344 3.139520 9 H 3.338348 3.140534 3.336962 2.106666 1.076382 10 H 2.417359 3.254155 3.468853 2.708572 2.120183 11 H 2.572138 3.408537 4.106214 3.376599 2.128063 12 H 1.074259 2.119819 2.707421 3.466101 3.253332 13 H 3.376584 2.128314 1.073938 2.571670 3.408538 14 H 2.707924 2.120023 1.074266 2.417406 3.254060 15 H 3.466663 3.253622 2.417637 1.074256 2.120144 16 H 4.106180 3.409170 2.571089 1.073938 2.128250 6 7 8 9 10 6 C 0.000000 7 H 2.571464 0.000000 8 H 3.336286 2.426421 0.000000 9 H 2.106676 3.726963 3.131114 0.000000 10 H 1.074244 2.976302 4.018870 3.048010 0.000000 11 H 1.073942 2.552137 3.723302 2.425626 1.808537 12 H 2.417950 1.808584 3.047930 4.019707 2.192373 13 H 4.106342 4.248085 2.426072 3.724272 4.444823 14 H 3.468758 3.761644 3.047978 4.019460 3.373813 15 H 2.708262 4.442843 4.019238 3.048017 2.562067 16 H 3.376702 4.956003 3.725483 2.425889 3.762259 11 12 13 14 15 11 H 0.000000 12 H 2.978903 0.000000 13 H 4.954910 3.761220 0.000000 14 H 4.444649 2.560573 1.808511 0.000000 15 H 3.762025 3.369204 2.978121 2.192474 0.000000 16 H 4.247691 4.442183 2.551596 2.976744 1.808559 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 1.069229 -1.206648 0.179143 2 6 0 1.389450 -0.000974 -0.414266 3 6 0 1.070347 1.205878 0.177652 4 6 0 -1.068960 1.206740 0.179193 5 6 0 -1.389479 0.000933 -0.413938 6 6 0 -1.070479 -1.205963 0.177704 7 1 0 1.275096 -2.124975 -0.338165 8 1 0 1.564838 -0.001712 -1.476288 9 1 0 -1.566274 0.001732 -1.475701 10 1 0 -1.097225 -1.281465 1.248958 11 1 0 -1.277038 -2.122932 -0.341767 12 1 0 1.095147 -1.279740 1.250599 13 1 0 1.276837 2.123108 -0.341379 14 1 0 1.097599 1.280831 1.248953 15 1 0 -1.094874 1.280600 1.250594 16 1 0 -1.274757 2.124757 -0.338723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350751 3.7601460 2.3809638 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 228.8491743129 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) = -234.540464499 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 7.95D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.90D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.90D-14 4.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 247 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 -- -10.17907 -10.17906 -10.17905 -10.17903 -10.16593 Alpha occ. eigenvalues -- -10.16591 -0.80362 -0.75958 -0.69100 -0.63891 Alpha occ. eigenvalues -- -0.56786 -0.52635 -0.48259 -0.45113 -0.43954 Alpha occ. eigenvalues -- -0.39941 -0.38163 -0.37374 -0.35300 -0.34437 Alpha occ. eigenvalues -- -0.33459 -0.23470 -0.20689 Alpha virt. eigenvalues -- 0.00090 0.02231 0.09751 0.11799 0.13196 Alpha virt. eigenvalues -- 0.14517 0.14706 0.17899 0.18942 0.19800 Alpha virt. eigenvalues -- 0.20298 0.23939 0.24201 0.26932 0.33063 Alpha virt. eigenvalues -- 0.36952 0.41460 0.48174 0.50554 0.54227 Alpha virt. eigenvalues -- 0.55714 0.55983 0.57931 0.61235 0.62071 Alpha virt. eigenvalues -- 0.64041 0.64987 0.67846 0.72210 0.74159 Alpha virt. eigenvalues -- 0.78726 0.80576 0.84660 0.86287 0.88310 Alpha virt. eigenvalues -- 0.88536 0.89223 0.90473 0.91758 0.93643 Alpha virt. eigenvalues -- 0.95242 0.96985 0.99363 1.02532 1.13180 Alpha virt. eigenvalues -- 1.15352 1.22157 1.24578 1.29243 1.42453 Alpha virt. eigenvalues -- 1.52196 1.55525 1.56369 1.63412 1.66442 Alpha virt. eigenvalues -- 1.73487 1.77580 1.82345 1.86816 1.91883 Alpha virt. eigenvalues -- 1.97182 2.03272 2.05880 2.07552 2.10091 Alpha virt. eigenvalues -- 2.10220 2.17906 2.19779 2.27040 2.27224 Alpha virt. eigenvalues -- 2.32460 2.33687 2.38869 2.52104 2.53115 Alpha virt. eigenvalues -- 2.59519 2.61008 2.77421 2.82976 2.87268 Alpha virt. eigenvalues -- 2.92544 4.14238 4.27742 4.31853 4.40371 Alpha virt. eigenvalues -- 4.43176 4.54747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096493 0.576009 -0.041915 -0.025135 -0.029132 0.108745 2 C 0.576009 4.718195 0.575782 -0.029144 -0.050171 -0.029095 3 C -0.041915 0.575782 5.096731 0.108926 -0.029122 -0.025158 4 C -0.025135 -0.029144 0.108926 5.096520 0.575862 -0.041938 5 C -0.029132 -0.050171 -0.029122 0.575862 4.718167 0.575968 6 C 0.108745 -0.029095 -0.025158 -0.041938 0.575968 5.096646 7 H 0.366593 -0.025938 0.005720 0.000257 0.000407 -0.008880 8 H -0.056219 0.380628 -0.056219 0.000437 -0.001405 0.000432 9 H 0.000436 -0.001404 0.000434 -0.056217 0.380626 -0.056207 10 H -0.014695 -0.001674 0.001406 -0.009738 -0.035265 0.372699 11 H -0.008853 0.000405 0.000257 0.005722 -0.025950 0.366573 12 H 0.372685 -0.035308 -0.009754 0.001414 -0.001680 -0.014683 13 H 0.005720 -0.025948 0.366584 -0.008882 0.000404 0.000257 14 H -0.009754 -0.035273 0.372676 -0.014696 -0.001671 0.001408 15 H 0.001412 -0.001679 -0.014705 0.372699 -0.035282 -0.009734 16 H 0.000257 0.000409 -0.008891 0.366579 -0.025943 0.005722 7 8 9 10 11 12 1 C 0.366593 -0.056219 0.000436 -0.014695 -0.008853 0.372685 2 C -0.025938 0.380628 -0.001404 -0.001674 0.000405 -0.035308 3 C 0.005720 -0.056219 0.000434 0.001406 0.000257 -0.009754 4 C 0.000257 0.000437 -0.056217 -0.009738 0.005722 0.001414 5 C 0.000407 -0.001405 0.380626 -0.035265 -0.025950 -0.001680 6 C -0.008880 0.000432 -0.056207 0.372699 0.366573 -0.014683 7 H 0.567258 -0.007512 0.000076 0.001112 -0.002169 -0.042042 8 H -0.007512 0.619672 -0.000457 -0.000072 0.000078 0.006188 9 H 0.000076 -0.000457 0.619659 0.006183 -0.007527 -0.000072 10 H 0.001112 -0.000072 0.006183 0.574842 -0.042046 -0.005135 11 H -0.002169 0.000078 -0.007527 -0.042046 0.567337 0.001117 12 H -0.042042 0.006188 -0.000072 -0.005135 0.001117 0.574948 13 H -0.000240 -0.007517 0.000078 -0.000011 -0.000002 -0.000053 14 H -0.000054 0.006184 -0.000072 -0.000225 -0.000011 0.005340 15 H -0.000011 -0.000072 0.006185 0.005323 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007521 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005720 -0.009754 0.001412 0.000257 2 C -0.025948 -0.035273 -0.001679 0.000409 3 C 0.366584 0.372676 -0.014705 -0.008891 4 C -0.008882 -0.014696 0.372699 0.366579 5 C 0.000404 -0.001671 -0.035282 -0.025943 6 C 0.000257 0.001408 -0.009734 0.005722 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007517 0.006184 -0.000072 0.000077 9 H 0.000078 -0.000072 0.006185 -0.007521 10 H -0.000011 -0.000225 0.005323 -0.000054 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005340 -0.000226 -0.000011 13 H 0.567311 -0.042038 0.001117 -0.002172 14 H -0.042038 0.574882 -0.005138 0.001115 15 H 0.001117 -0.005138 0.574886 -0.042040 16 H -0.002172 0.001115 -0.042040 0.567308 Mulliken charges: 1 1 C -0.342646 2 C -0.015794 3 C -0.342752 4 C -0.342666 5 C -0.015814 6 C -0.342754 7 H 0.145426 8 H 0.115776 9 H 0.115800 10 H 0.147348 11 H 0.145362 12 H 0.147273 13 H 0.145392 14 H 0.147325 15 H 0.147319 16 H 0.145408 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049948 2 C 0.099981 3 C -0.050034 4 C -0.049939 5 C 0.099985 6 C -0.050044 APT charges: 1 1 C -0.861216 2 C -0.424650 3 C -0.861571 4 C -0.861289 5 C -0.425139 6 C -0.861533 7 H 0.496340 8 H 0.399575 9 H 0.399938 10 H 0.377961 11 H 0.496117 12 H 0.377505 13 H 0.496207 14 H 0.377837 15 H 0.377752 16 H 0.496165 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012630 2 C -0.025075 3 C 0.012473 4 C 0.012629 5 C -0.025201 6 C 0.012545 Electronic spatial extent (au): = 585.4224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0002 Z= 0.0570 Tot= 0.0570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6526 YY= -35.5359 ZZ= -35.4731 XY= 0.0026 XZ= 0.0021 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7654 YY= 2.3513 ZZ= 2.4141 XY= 0.0026 XZ= 0.0021 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0062 YYY= -0.0012 ZZZ= 1.1630 XYY= 0.0021 XXY= 0.0001 XXZ= -2.1526 XZZ= -0.0024 YZZ= 0.0005 YYZ= -1.5946 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.2118 YYYY= -311.9357 ZZZZ= -93.8063 XXXY= 0.0184 XXXZ= 0.0161 YYYX= -0.0066 YYYZ= 0.0001 ZZZX= 0.0020 ZZZY= 0.0002 XXYY= -115.8310 XXZZ= -75.5194 YYZZ= -68.7273 XXYZ= 0.0012 YYXZ= -0.0005 ZZXY= 0.0090 N-N= 2.288491743129D+02 E-N=-1.000118078461D+03 KE= 2.325254489889D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.715 0.018 133.368 0.000 -0.010 79.746 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 -0.002394570 0.002078823 0.001157094 2 6 0.009475283 -0.000010554 -0.002239019 3 6 -0.002421058 -0.002071666 0.001143193 4 6 0.002473563 -0.002114722 0.001194577 5 6 -0.009551388 0.000000831 -0.002298368 6 6 0.002380113 0.002098991 0.001175498 7 1 0.002858761 0.008251595 0.003810998 8 1 0.001093903 0.000009299 0.010191025 9 1 -0.001050102 -0.000005208 0.010213108 10 1 -0.000753768 0.001034105 -0.008942350 11 1 -0.002856830 0.008255031 0.003802905 12 1 0.000753584 0.001046007 -0.008942686 13 1 0.002854439 -0.008247129 0.003817451 14 1 0.000767695 -0.001046813 -0.008934447 15 1 -0.000753307 -0.001024711 -0.008940250 16 1 -0.002876318 -0.008253879 0.003791269 ------------------------------------------------------------------- Cartesian Forces: Max 0.010213108 RMS 0.004867943 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012869427 RMS 0.003907187 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03081 0.00197 0.00563 0.00819 0.01037 Eigenvalues --- 0.01100 0.01242 0.01539 0.02304 0.02577 Eigenvalues --- 0.02677 0.02731 0.02815 0.02827 0.03107 Eigenvalues --- 0.04173 0.04584 0.05258 0.05327 0.05429 Eigenvalues --- 0.05974 0.06116 0.06821 0.07185 0.09799 Eigenvalues --- 0.12164 0.12371 0.17209 0.32734 0.33743 Eigenvalues --- 0.37594 0.37977 0.38526 0.38733 0.38797 Eigenvalues --- 0.38819 0.38837 0.39087 0.40202 0.42239 Eigenvalues --- 0.46024 0.54879 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D53 D16 1 0.50992 -0.50970 -0.15705 -0.15699 0.15696 D34 D50 D40 D24 D6 1 0.15694 0.11663 0.11655 -0.11653 -0.11627 RFO step: Lambda0=2.000951594D-08 Lambda=-4.86815605D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02584794 RMS(Int)= 0.00011531 Iteration 2 RMS(Cart)= 0.00009583 RMS(Int)= 0.00004949 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.01286 0.00000 0.02242 0.02242 2.63292 R2 4.04346 0.00534 0.00000 0.08720 0.08730 4.13076 R3 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R4 2.03006 0.00898 0.00000 0.02277 0.02277 2.05283 R5 2.61075 0.01286 0.00000 0.02223 0.02223 2.63298 R6 2.03411 0.01023 0.00000 0.02634 0.02634 2.06046 R7 4.04271 0.00531 0.00000 0.08797 0.08808 4.13078 R8 2.02945 0.00944 0.00000 0.02368 0.02368 2.05312 R9 2.03007 0.00897 0.00000 0.02275 0.02275 2.05282 R10 2.61063 0.01287 0.00000 0.02229 0.02229 2.63293 R11 2.03005 0.00898 0.00000 0.02277 0.02277 2.05282 R12 2.02945 0.00944 0.00000 0.02367 0.02367 2.05312 R13 2.61056 0.01287 0.00000 0.02241 0.02242 2.63297 R14 2.03407 0.01025 0.00000 0.02639 0.02639 2.06045 R15 2.03003 0.00898 0.00000 0.02278 0.02278 2.05281 R16 2.02946 0.00944 0.00000 0.02367 0.02367 2.05313 R17 4.14299 0.00117 0.00000 0.03994 0.03984 4.18282 R18 4.14317 0.00117 0.00000 0.03986 0.03976 4.18293 A1 1.80415 0.00075 0.00000 0.00585 0.00576 1.80991 A2 2.08859 -0.00009 0.00000 -0.00013 -0.00023 2.08836 A3 2.07400 0.00008 0.00000 0.00040 0.00040 2.07440 A4 1.76364 0.00087 0.00000 0.01509 0.01506 1.77869 A5 1.59562 -0.00114 0.00000 -0.01205 -0.01197 1.58365 A6 2.00164 -0.00028 0.00000 -0.00539 -0.00535 1.99629 A7 2.12331 0.00028 0.00000 0.00722 0.00718 2.13049 A8 2.04991 -0.00031 0.00000 -0.00485 -0.00483 2.04508 A9 2.04986 -0.00030 0.00000 -0.00481 -0.00479 2.04507 A10 1.80455 0.00074 0.00000 0.00552 0.00544 1.80999 A11 2.08818 -0.00009 0.00000 0.00008 -0.00001 2.08816 A12 2.07413 0.00008 0.00000 0.00045 0.00045 2.07458 A13 1.76428 0.00086 0.00000 0.01480 0.01476 1.77904 A14 1.59542 -0.00113 0.00000 -0.01212 -0.01203 1.58339 A15 2.00148 -0.00028 0.00000 -0.00531 -0.00527 1.99622 A16 1.80426 0.00074 0.00000 0.00571 0.00562 1.80988 A17 1.59567 -0.00113 0.00000 -0.01215 -0.01206 1.58361 A18 1.76362 0.00087 0.00000 0.01513 0.01509 1.77871 A19 2.07443 0.00007 0.00000 0.00015 0.00015 2.07458 A20 2.08816 -0.00008 0.00000 0.00016 0.00007 2.08823 A21 2.00158 -0.00028 0.00000 -0.00535 -0.00530 1.99628 A22 2.12362 0.00028 0.00000 0.00712 0.00707 2.13069 A23 2.04988 -0.00031 0.00000 -0.00488 -0.00487 2.04501 A24 2.04996 -0.00031 0.00000 -0.00495 -0.00495 2.04501 A25 1.80440 0.00073 0.00000 0.00566 0.00557 1.80997 A26 1.59500 -0.00113 0.00000 -0.01178 -0.01170 1.58330 A27 1.76439 0.00086 0.00000 0.01478 0.01474 1.77913 A28 2.07458 0.00008 0.00000 0.00017 0.00017 2.07475 A29 2.08791 -0.00008 0.00000 0.00021 0.00012 2.08803 A30 2.00155 -0.00028 0.00000 -0.00539 -0.00535 1.99620 A31 1.54659 0.00113 0.00000 0.01179 0.01170 1.55829 A32 1.54597 0.00114 0.00000 0.01205 0.01197 1.55794 A33 1.54616 0.00113 0.00000 0.01212 0.01204 1.55820 A34 1.54593 0.00113 0.00000 0.01214 0.01205 1.55798 D1 1.13135 -0.00171 0.00000 -0.01608 -0.01607 1.11527 D2 -1.63533 -0.00065 0.00000 -0.00767 -0.00764 -1.64297 D3 3.07266 -0.00014 0.00000 0.00677 0.00673 3.07939 D4 0.30598 0.00091 0.00000 0.01518 0.01516 0.32114 D5 -0.60010 -0.00083 0.00000 -0.00538 -0.00541 -0.60551 D6 2.91642 0.00023 0.00000 0.00303 0.00302 2.91944 D7 -0.00180 0.00000 0.00000 0.00052 0.00053 -0.00127 D8 -2.09865 0.00013 0.00000 0.00281 0.00283 -2.09581 D9 2.16883 0.00057 0.00000 0.00926 0.00935 2.17818 D10 -2.17276 -0.00056 0.00000 -0.00803 -0.00812 -2.18087 D11 2.01358 -0.00043 0.00000 -0.00574 -0.00581 2.00777 D12 -0.00213 0.00001 0.00000 0.00071 0.00071 -0.00142 D13 2.09458 -0.00011 0.00000 -0.00157 -0.00159 2.09299 D14 -0.00227 0.00001 0.00000 0.00072 0.00072 -0.00155 D15 -2.01797 0.00045 0.00000 0.00717 0.00724 -2.01074 D16 1.85331 0.00022 0.00000 -0.00050 -0.00055 1.85276 D17 0.00111 0.00000 0.00000 -0.00035 -0.00035 0.00076 D18 -1.79396 -0.00038 0.00000 -0.01062 -0.01067 -1.80463 D19 -1.12996 0.00170 0.00000 0.01576 0.01575 -1.11421 D20 -3.07216 0.00015 0.00000 -0.00660 -0.00657 -3.07872 D21 0.60154 0.00083 0.00000 0.00481 0.00484 0.60637 D22 1.63673 0.00065 0.00000 0.00734 0.00731 1.64404 D23 -0.30547 -0.00090 0.00000 -0.01502 -0.01501 -0.32048 D24 -2.91496 -0.00023 0.00000 -0.00362 -0.00360 -2.91857 D25 -0.00138 0.00001 0.00000 0.00038 0.00039 -0.00099 D26 2.09550 -0.00012 0.00000 -0.00202 -0.00204 2.09346 D27 -2.17190 -0.00056 0.00000 -0.00845 -0.00854 -2.18043 D28 2.16956 0.00057 0.00000 0.00894 0.00902 2.17858 D29 -2.01676 0.00044 0.00000 0.00653 0.00660 -2.01016 D30 -0.00097 0.00000 0.00000 0.00010 0.00010 -0.00087 D31 -2.09791 0.00013 0.00000 0.00250 0.00252 -2.09539 D32 -0.00104 0.00000 0.00000 0.00010 0.00010 -0.00094 D33 2.01475 -0.00044 0.00000 -0.00633 -0.00640 2.00835 D34 -1.85207 -0.00022 0.00000 0.00051 0.00055 -1.85152 D35 0.00051 0.00000 0.00000 -0.00005 -0.00005 0.00046 D36 1.79618 0.00038 0.00000 0.00988 0.00994 1.80611 D37 1.13109 -0.00171 0.00000 -0.01605 -0.01603 1.11505 D38 -1.63674 -0.00063 0.00000 -0.00671 -0.00668 -1.64343 D39 -0.60062 -0.00083 0.00000 -0.00507 -0.00510 -0.60572 D40 2.91473 0.00024 0.00000 0.00426 0.00425 2.91898 D41 3.07225 -0.00014 0.00000 0.00688 0.00685 3.07910 D42 0.30442 0.00094 0.00000 0.01622 0.01620 0.32062 D43 0.00051 0.00000 0.00000 -0.00005 -0.00005 0.00046 D44 1.85295 0.00022 0.00000 -0.00047 -0.00051 1.85244 D45 -1.79455 -0.00039 0.00000 -0.01033 -0.01037 -1.80493 D46 -1.12956 0.00171 0.00000 0.01558 0.01557 -1.11399 D47 0.60149 0.00083 0.00000 0.00501 0.00504 0.60653 D48 -3.07167 0.00016 0.00000 -0.00690 -0.00686 -3.07854 D49 1.63825 0.00063 0.00000 0.00626 0.00624 1.64449 D50 -2.91388 -0.00025 0.00000 -0.00431 -0.00430 -2.91818 D51 -0.30385 -0.00092 0.00000 -0.01622 -0.01620 -0.32006 D52 0.00111 0.00000 0.00000 -0.00035 -0.00035 0.00076 D53 -1.85113 -0.00021 0.00000 -0.00009 -0.00004 -1.85118 D54 1.79671 0.00038 0.00000 0.00970 0.00975 1.80646 D55 -0.00221 0.00001 0.00000 0.00068 0.00068 -0.00153 D56 -0.00101 0.00000 0.00000 0.00008 0.00008 -0.00093 Item Value Threshold Converged? Maximum Force 0.012869 0.000450 NO RMS Force 0.003907 0.000300 NO Maximum Displacement 0.083947 0.001800 NO RMS Displacement 0.025859 0.001200 NO Predicted change in Energy=-2.512345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092231 1.219440 -0.177122 2 6 0 1.422919 0.000910 0.412003 3 6 0 1.093673 -1.218570 -0.176032 4 6 0 -1.092241 -1.219529 -0.177237 5 6 0 -1.423048 -0.000912 0.411643 6 6 0 -1.093676 1.218619 -0.176207 7 1 0 1.316345 2.146475 0.343236 8 1 0 1.609261 0.001502 1.486308 9 1 0 -1.609937 -0.001482 1.485852 10 1 0 -1.107745 1.299601 -1.259393 11 1 0 -1.318522 2.144667 0.345609 12 1 0 1.105709 1.298758 -1.260448 13 1 0 1.318413 -2.144741 0.345608 14 1 0 1.107985 -1.299270 -1.259242 15 1 0 -1.105528 -1.299222 -1.260535 16 1 0 -1.316386 -2.146411 0.343388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393283 0.000000 3 C 2.438011 1.393313 0.000000 4 C 3.274216 2.857046 2.185915 0.000000 5 C 2.857014 2.845968 2.856911 1.393284 0.000000 6 C 2.185907 2.856931 3.274811 2.438149 1.393309 7 H 1.086460 2.149311 3.412148 4.171591 3.481412 8 H 2.125487 1.090346 2.125508 3.399473 3.217111 9 H 3.399683 3.217355 3.398922 2.125444 1.090345 10 H 2.453086 3.299155 3.515836 2.741773 2.140821 11 H 2.634582 3.480747 4.171590 3.412094 2.149138 12 H 1.086310 2.140590 2.740994 3.513703 3.298431 13 H 3.412055 2.149220 1.086466 2.634509 3.480800 14 H 2.741374 2.140727 1.086306 2.453179 3.299048 15 H 3.513913 3.298602 2.453393 1.086307 2.140702 16 H 4.171489 3.481306 2.634212 1.086462 2.149232 6 7 8 9 10 6 C 0.000000 7 H 2.634187 0.000000 8 H 3.398705 2.448126 0.000000 9 H 2.125467 3.805577 3.219199 0.000000 10 H 1.086301 3.026852 4.075053 3.079186 0.000000 11 H 1.086468 2.634869 3.803454 2.447658 1.826088 12 H 2.453425 1.826142 3.079141 4.075233 2.213455 13 H 4.171649 4.291217 2.447886 3.803807 4.508410 14 H 3.515685 3.805852 3.079177 4.075155 3.415200 15 H 2.741428 4.506704 4.075182 3.079155 2.598824 16 H 3.412185 5.035886 3.805155 2.447879 3.806236 11 12 13 14 15 11 H 0.000000 12 H 3.028511 0.000000 13 H 5.035121 3.805568 0.000000 14 H 4.508235 2.598030 1.826100 0.000000 15 H 3.805973 3.411609 3.028216 2.213514 0.000000 16 H 4.291079 4.506443 2.634801 3.027151 1.826132 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 1.092222 -1.219480 0.177397 2 6 0 1.422947 -0.000960 -0.411728 3 6 0 1.093736 1.218530 0.176308 4 6 0 -1.092179 1.219553 0.177513 5 6 0 -1.423020 0.000945 -0.411368 6 6 0 -1.093684 -1.218595 0.176482 7 1 0 1.316310 -2.146522 -0.342961 8 1 0 1.609288 -0.001557 -1.486032 9 1 0 -1.609910 0.001521 -1.485576 10 1 0 -1.107755 -1.299577 1.259669 11 1 0 -1.318557 -2.144637 -0.345334 12 1 0 1.105699 -1.298799 1.260724 13 1 0 1.318503 2.144694 -0.345332 14 1 0 1.108050 1.299230 1.259517 15 1 0 -1.105463 1.299245 1.260811 16 1 0 -1.316297 2.146441 -0.343112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493675 3.6102804 2.2994156 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 225.7216516708 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\B3YLPOPTBOAT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000007 0.000020 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) = -234.543053413 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 0.000297551 0.000035224 0.000235773 2 6 0.000799264 -0.000005976 -0.000437096 3 6 0.000301371 -0.000033299 0.000234680 4 6 -0.000291805 -0.000036839 0.000241592 5 6 -0.000821289 0.000001431 -0.000439524 6 6 -0.000298064 0.000036667 0.000236947 7 1 0.000270801 0.000372030 0.000115424 8 1 -0.000004487 0.000000782 0.000517305 9 1 0.000019624 -0.000000218 0.000521779 10 1 -0.000183557 0.000045924 -0.000389635 11 1 -0.000270314 0.000377037 0.000105665 12 1 0.000186049 0.000064855 -0.000387043 13 1 0.000269247 -0.000374462 0.000110710 14 1 0.000183903 -0.000053639 -0.000387238 15 1 -0.000183011 -0.000055808 -0.000388370 16 1 -0.000275282 -0.000373711 0.000109034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821289 RMS 0.000305353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000879448 RMS 0.000221555 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.03081 0.00197 0.00563 0.00816 0.01045 Eigenvalues --- 0.01100 0.01242 0.01539 0.02304 0.02577 Eigenvalues --- 0.02677 0.02737 0.02815 0.02827 0.03107 Eigenvalues --- 0.04173 0.04584 0.05257 0.05327 0.05414 Eigenvalues --- 0.05974 0.06092 0.06820 0.06970 0.09798 Eigenvalues --- 0.12164 0.12371 0.17171 0.32734 0.33742 Eigenvalues --- 0.37594 0.37848 0.38523 0.38733 0.38797 Eigenvalues --- 0.38803 0.38819 0.38879 0.40201 0.42234 Eigenvalues --- 0.46021 0.54600 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D53 D16 1 0.51173 -0.51154 -0.15635 -0.15630 0.15628 D34 D50 D24 D40 D6 1 0.15627 0.11658 -0.11650 0.11650 -0.11623 RFO step: Lambda0=5.223078914D-12 Lambda=-6.62024878D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00515234 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63292 0.00052 0.00000 0.00015 0.00015 2.63307 R2 4.13076 0.00088 0.00000 0.03132 0.03132 4.16209 R3 2.05311 0.00043 0.00000 0.00108 0.00108 2.05419 R4 2.05283 0.00039 0.00000 0.00109 0.00109 2.05392 R5 2.63298 0.00052 0.00000 0.00010 0.00010 2.63308 R6 2.06046 0.00051 0.00000 0.00152 0.00152 2.06198 R7 4.13078 0.00088 0.00000 0.03130 0.03130 4.16208 R8 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R9 2.05282 0.00039 0.00000 0.00110 0.00110 2.05392 R10 2.63293 0.00052 0.00000 0.00015 0.00015 2.63307 R11 2.05282 0.00039 0.00000 0.00110 0.00110 2.05392 R12 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R13 2.63297 0.00052 0.00000 0.00011 0.00011 2.63309 R14 2.06045 0.00051 0.00000 0.00153 0.00153 2.06198 R15 2.05281 0.00039 0.00000 0.00111 0.00111 2.05392 R16 2.05313 0.00043 0.00000 0.00106 0.00106 2.05419 R17 4.18282 0.00027 0.00000 0.01947 0.01946 4.20229 R18 4.18293 0.00027 0.00000 0.01936 0.01936 4.20229 A1 1.80991 0.00010 0.00000 -0.00284 -0.00284 1.80707 A2 2.08836 -0.00003 0.00000 0.00101 0.00101 2.08937 A3 2.07440 0.00000 0.00000 0.00116 0.00115 2.07555 A4 1.77869 0.00013 0.00000 0.00069 0.00069 1.77938 A5 1.58365 -0.00015 0.00000 -0.00304 -0.00304 1.58061 A6 1.99629 -0.00002 0.00000 0.00052 0.00052 1.99681 A7 2.13049 0.00001 0.00000 0.00307 0.00307 2.13355 A8 2.04508 -0.00002 0.00000 -0.00058 -0.00058 2.04449 A9 2.04507 -0.00002 0.00000 -0.00057 -0.00057 2.04449 A10 1.80999 0.00010 0.00000 -0.00292 -0.00291 1.80708 A11 2.08816 -0.00003 0.00000 0.00119 0.00119 2.08935 A12 2.07458 0.00000 0.00000 0.00100 0.00099 2.07557 A13 1.77904 0.00013 0.00000 0.00042 0.00042 1.77946 A14 1.58339 -0.00015 0.00000 -0.00283 -0.00283 1.58056 A15 1.99622 -0.00002 0.00000 0.00058 0.00057 1.99679 A16 1.80988 0.00010 0.00000 -0.00281 -0.00281 1.80707 A17 1.58361 -0.00015 0.00000 -0.00300 -0.00300 1.58061 A18 1.77871 0.00013 0.00000 0.00067 0.00067 1.77938 A19 2.07458 0.00000 0.00000 0.00099 0.00098 2.07556 A20 2.08823 -0.00003 0.00000 0.00114 0.00114 2.08937 A21 1.99628 -0.00002 0.00000 0.00053 0.00053 1.99681 A22 2.13069 0.00001 0.00000 0.00288 0.00288 2.13357 A23 2.04501 -0.00002 0.00000 -0.00052 -0.00053 2.04448 A24 2.04501 -0.00002 0.00000 -0.00052 -0.00053 2.04448 A25 1.80997 0.00010 0.00000 -0.00290 -0.00290 1.80707 A26 1.58330 -0.00015 0.00000 -0.00275 -0.00275 1.58055 A27 1.77913 0.00013 0.00000 0.00034 0.00034 1.77947 A28 2.07475 0.00000 0.00000 0.00085 0.00084 2.07559 A29 2.08803 -0.00002 0.00000 0.00131 0.00131 2.08934 A30 1.99620 -0.00002 0.00000 0.00059 0.00059 1.99679 A31 1.55829 0.00015 0.00000 0.00275 0.00275 1.56104 A32 1.55794 0.00015 0.00000 0.00304 0.00304 1.56098 A33 1.55820 0.00015 0.00000 0.00283 0.00283 1.56103 A34 1.55798 0.00015 0.00000 0.00300 0.00300 1.56098 D1 1.11527 -0.00021 0.00000 0.00386 0.00386 1.11914 D2 -1.64297 -0.00009 0.00000 -0.00162 -0.00162 -1.64459 D3 3.07939 0.00001 0.00000 0.00320 0.00320 3.08258 D4 0.32114 0.00014 0.00000 -0.00229 -0.00229 0.31885 D5 -0.60551 -0.00009 0.00000 0.00878 0.00878 -0.59672 D6 2.91944 0.00003 0.00000 0.00329 0.00329 2.92273 D7 -0.00127 0.00000 0.00000 0.00105 0.00105 -0.00022 D8 -2.09581 0.00003 0.00000 0.00141 0.00141 -2.09441 D9 2.17818 0.00008 0.00000 0.00142 0.00142 2.17960 D10 -2.18087 -0.00007 0.00000 0.00083 0.00083 -2.18004 D11 2.00777 -0.00004 0.00000 0.00119 0.00119 2.00896 D12 -0.00142 0.00000 0.00000 0.00120 0.00120 -0.00022 D13 2.09299 -0.00002 0.00000 0.00094 0.00095 2.09394 D14 -0.00155 0.00000 0.00000 0.00130 0.00130 -0.00024 D15 -2.01074 0.00005 0.00000 0.00131 0.00132 -2.00942 D16 1.85276 0.00002 0.00000 -0.00548 -0.00547 1.84729 D17 0.00076 0.00000 0.00000 -0.00064 -0.00064 0.00012 D18 -1.80463 -0.00007 0.00000 -0.00004 -0.00004 -1.80467 D19 -1.11421 0.00021 0.00000 -0.00473 -0.00473 -1.11894 D20 -3.07872 -0.00001 0.00000 -0.00376 -0.00376 -3.08248 D21 0.60637 0.00009 0.00000 -0.00950 -0.00950 0.59688 D22 1.64404 0.00009 0.00000 0.00075 0.00075 1.64479 D23 -0.32048 -0.00014 0.00000 0.00172 0.00172 -0.31875 D24 -2.91857 -0.00003 0.00000 -0.00401 -0.00401 -2.92258 D25 -0.00099 0.00000 0.00000 0.00079 0.00079 -0.00019 D26 2.09346 -0.00003 0.00000 0.00052 0.00052 2.09398 D27 -2.18043 -0.00007 0.00000 0.00043 0.00043 -2.18000 D28 2.17858 0.00007 0.00000 0.00106 0.00106 2.17964 D29 -2.01016 0.00005 0.00000 0.00079 0.00079 -2.00937 D30 -0.00087 0.00000 0.00000 0.00069 0.00069 -0.00017 D31 -2.09539 0.00003 0.00000 0.00102 0.00102 -2.09437 D32 -0.00094 0.00000 0.00000 0.00075 0.00075 -0.00019 D33 2.00835 -0.00004 0.00000 0.00066 0.00065 2.00901 D34 -1.85152 -0.00002 0.00000 0.00446 0.00446 -1.84706 D35 0.00046 0.00000 0.00000 -0.00037 -0.00037 0.00009 D36 1.80611 0.00007 0.00000 -0.00116 -0.00116 1.80495 D37 1.11505 -0.00021 0.00000 0.00406 0.00406 1.11912 D38 -1.64343 -0.00008 0.00000 -0.00118 -0.00118 -1.64461 D39 -0.60572 -0.00009 0.00000 0.00898 0.00898 -0.59674 D40 2.91898 0.00004 0.00000 0.00373 0.00373 2.92272 D41 3.07910 0.00001 0.00000 0.00346 0.00346 3.08256 D42 0.32062 0.00014 0.00000 -0.00179 -0.00179 0.31883 D43 0.00046 0.00000 0.00000 -0.00037 -0.00037 0.00009 D44 1.85244 0.00003 0.00000 -0.00518 -0.00518 1.84726 D45 -1.80493 -0.00007 0.00000 0.00023 0.00023 -1.80470 D46 -1.11399 0.00021 0.00000 -0.00493 -0.00493 -1.11892 D47 0.60653 0.00009 0.00000 -0.00964 -0.00964 0.59689 D48 -3.07854 -0.00001 0.00000 -0.00393 -0.00393 -3.08246 D49 1.64449 0.00008 0.00000 0.00032 0.00032 1.64481 D50 -2.91818 -0.00004 0.00000 -0.00440 -0.00439 -2.92257 D51 -0.32006 -0.00014 0.00000 0.00132 0.00132 -0.31874 D52 0.00076 0.00000 0.00000 -0.00064 -0.00064 0.00012 D53 -1.85118 -0.00003 0.00000 0.00415 0.00415 -1.84703 D54 1.80646 0.00007 0.00000 -0.00148 -0.00148 1.80498 D55 -0.00153 0.00000 0.00000 0.00128 0.00128 -0.00024 D56 -0.00093 0.00000 0.00000 0.00074 0.00074 -0.00019 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.017181 0.001800 NO RMS Displacement 0.005154 0.001200 NO Predicted change in Energy=-3.321843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100539 1.220657 -0.176701 2 6 0 1.427330 0.000802 0.412042 3 6 0 1.101897 -1.219536 -0.176468 4 6 0 -1.100581 -1.220689 -0.176853 5 6 0 -1.427478 -0.000809 0.411779 6 6 0 -1.101943 1.219518 -0.176696 7 1 0 1.325158 2.147781 0.344471 8 1 0 1.613450 0.001010 1.487202 9 1 0 -1.613798 -0.000984 1.486906 10 1 0 -1.112591 1.299873 -1.260557 11 1 0 -1.327614 2.146279 0.344669 12 1 0 1.111163 1.300758 -1.260581 13 1 0 1.327476 -2.146292 0.344945 14 1 0 1.112743 -1.299896 -1.260327 15 1 0 -1.111013 -1.300852 -1.260730 16 1 0 -1.325285 -2.147785 0.344330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393362 0.000000 3 C 2.440194 1.393368 0.000000 4 C 3.287111 2.868652 2.202478 0.000000 5 C 2.868651 2.854808 2.868636 1.393361 0.000000 6 C 2.202482 2.868641 3.287232 2.440208 1.393369 7 H 1.087029 2.150470 3.414681 4.183608 3.492560 8 H 2.125839 1.091151 2.125845 3.409925 3.225490 9 H 3.409929 3.225491 3.409792 2.125833 1.091152 10 H 2.465555 3.307018 3.525142 2.743682 2.141876 11 H 2.650383 3.492467 4.183637 3.414674 2.150457 12 H 1.086888 2.141848 2.743587 3.524765 3.306897 13 H 3.414668 2.150461 1.087030 2.650373 3.492469 14 H 2.743644 2.141867 1.086888 2.465561 3.307006 15 H 3.524782 3.306910 2.465605 1.086887 2.141856 16 H 4.183599 3.492549 2.650300 1.087029 2.150465 6 7 8 9 10 6 C 0.000000 7 H 2.650303 0.000000 8 H 3.409792 2.448994 0.000000 9 H 2.125839 3.815732 3.227248 0.000000 10 H 1.086887 3.039356 4.082710 3.080907 0.000000 11 H 1.087030 2.652773 3.815419 2.448947 1.827400 12 H 2.465613 1.827412 3.080901 4.082723 2.223754 13 H 4.183643 4.294073 2.448966 3.815431 4.517479 14 H 3.525129 3.808802 3.080905 4.082705 3.422121 15 H 2.743625 4.517153 4.082729 3.080901 2.600725 16 H 3.414687 5.047449 3.815709 2.448974 3.808838 11 12 13 14 15 11 H 0.000000 12 H 3.039633 0.000000 13 H 5.047343 3.808760 0.000000 14 H 4.517464 2.600654 1.827401 0.000000 15 H 3.808796 3.421468 3.039604 2.223757 0.000000 16 H 4.294065 4.517131 2.652761 3.039378 1.827410 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 1.101096 -1.220198 0.176982 2 6 0 1.427367 -0.000204 -0.411760 3 6 0 1.101415 1.219995 0.176749 4 6 0 -1.101063 1.220210 0.177134 5 6 0 -1.427441 0.000192 -0.411498 6 6 0 -1.101386 -1.219997 0.176978 7 1 0 1.326110 -2.147226 -0.344189 8 1 0 1.613488 -0.000333 -1.486921 9 1 0 -1.613760 0.000287 -1.486624 10 1 0 -1.112000 -1.300356 1.260838 11 1 0 -1.326663 -2.146854 -0.344388 12 1 0 1.111755 -1.300294 1.260863 13 1 0 1.326600 2.146847 -0.344664 14 1 0 1.112227 1.300360 1.260608 15 1 0 -1.111530 1.300369 1.261011 16 1 0 -1.326161 2.147211 -0.344049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424735 3.5756036 2.2837889 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 225.2417209184 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\B3YLPOPTBOAT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 -0.000227 Ang= 0.03 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) = -234.543091677 A.U. after 9 cycles NFock= 9 Conv=0.20D-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 0.000097600 -0.000011852 0.000005303 2 6 0.000125806 -0.000001573 -0.000005453 3 6 0.000098535 0.000013710 0.000002943 4 6 -0.000096764 0.000011393 0.000004879 5 6 -0.000126239 0.000002978 -0.000004238 6 6 -0.000098589 -0.000014642 0.000003032 7 1 0.000029722 -0.000023385 -0.000014757 8 1 -0.000007698 0.000000014 -0.000013744 9 1 0.000008031 0.000000013 -0.000013823 10 1 -0.000029450 -0.000000974 0.000019980 11 1 -0.000028726 -0.000023215 -0.000014920 12 1 0.000029589 0.000001446 0.000020344 13 1 0.000028766 0.000023205 -0.000014656 14 1 0.000029208 0.000000394 0.000020318 15 1 -0.000029720 -0.000000900 0.000019846 16 1 -0.000030071 0.000023387 -0.000015053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126239 RMS 0.000041579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170218 RMS 0.000030145 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.03081 0.00198 0.00563 0.00752 0.01043 Eigenvalues --- 0.01100 0.01242 0.01538 0.02304 0.02577 Eigenvalues --- 0.02677 0.02710 0.02815 0.02827 0.03107 Eigenvalues --- 0.04173 0.04584 0.05257 0.05327 0.05362 Eigenvalues --- 0.05974 0.06029 0.06722 0.06820 0.09798 Eigenvalues --- 0.12164 0.12371 0.17089 0.32733 0.33742 Eigenvalues --- 0.37594 0.37853 0.38521 0.38733 0.38797 Eigenvalues --- 0.38805 0.38819 0.38881 0.40201 0.42233 Eigenvalues --- 0.46021 0.54600 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D53 D16 1 0.51153 -0.51140 -0.15657 -0.15655 0.15653 D34 D50 D24 D40 D6 1 0.15652 0.11678 -0.11670 0.11668 -0.11643 RFO step: Lambda0=9.250222116D-13 Lambda=-2.67507334D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121637 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 -0.00002 0.00000 -0.00024 -0.00024 2.63283 R2 4.16209 0.00017 0.00000 0.00779 0.00779 4.16988 R3 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R4 2.05392 -0.00002 0.00000 -0.00007 -0.00007 2.05386 R5 2.63308 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R6 2.06198 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16208 0.00017 0.00000 0.00780 0.00780 4.16988 R8 2.05419 -0.00002 0.00000 -0.00008 -0.00008 2.05411 R9 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R10 2.63307 -0.00002 0.00000 -0.00024 -0.00024 2.63283 R11 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R12 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R13 2.63309 -0.00002 0.00000 -0.00026 -0.00026 2.63283 R14 2.06198 -0.00001 0.00000 -0.00003 -0.00003 2.06195 R15 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R16 2.05419 -0.00002 0.00000 -0.00008 -0.00008 2.05411 R17 4.20229 0.00005 0.00000 0.00410 0.00410 4.20638 R18 4.20229 0.00005 0.00000 0.00409 0.00409 4.20638 A1 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A2 2.08937 -0.00001 0.00000 0.00021 0.00021 2.08958 A3 2.07555 0.00000 0.00000 0.00033 0.00033 2.07588 A4 1.77938 0.00002 0.00000 0.00004 0.00004 1.77943 A5 1.58061 -0.00003 0.00000 -0.00093 -0.00093 1.57968 A6 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A7 2.13355 -0.00005 0.00000 0.00047 0.00047 2.13402 A8 2.04449 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.04449 0.00002 0.00000 0.00008 0.00008 2.04458 A10 1.80708 0.00003 0.00000 -0.00074 -0.00074 1.80634 A11 2.08935 -0.00002 0.00000 0.00023 0.00023 2.08958 A12 2.07557 0.00000 0.00000 0.00031 0.00031 2.07588 A13 1.77946 0.00002 0.00000 -0.00004 -0.00004 1.77943 A14 1.58056 -0.00003 0.00000 -0.00088 -0.00088 1.57968 A15 1.99679 0.00000 0.00000 0.00032 0.00032 1.99711 A16 1.80707 0.00003 0.00000 -0.00073 -0.00072 1.80634 A17 1.58061 -0.00003 0.00000 -0.00093 -0.00093 1.57968 A18 1.77938 0.00002 0.00000 0.00004 0.00004 1.77943 A19 2.07556 0.00000 0.00000 0.00032 0.00031 2.07588 A20 2.08937 -0.00001 0.00000 0.00022 0.00021 2.08958 A21 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A22 2.13357 -0.00005 0.00000 0.00045 0.00045 2.13402 A23 2.04448 0.00002 0.00000 0.00009 0.00009 2.04458 A24 2.04448 0.00002 0.00000 0.00009 0.00009 2.04458 A25 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A26 1.58055 -0.00003 0.00000 -0.00087 -0.00087 1.57968 A27 1.77947 0.00002 0.00000 -0.00004 -0.00004 1.77943 A28 2.07559 0.00000 0.00000 0.00029 0.00029 2.07588 A29 2.08934 -0.00002 0.00000 0.00024 0.00024 2.08958 A30 1.99679 0.00000 0.00000 0.00032 0.00032 1.99711 A31 1.56104 0.00003 0.00000 0.00087 0.00087 1.56191 A32 1.56098 0.00003 0.00000 0.00093 0.00093 1.56191 A33 1.56103 0.00003 0.00000 0.00088 0.00088 1.56191 A34 1.56098 0.00003 0.00000 0.00093 0.00093 1.56191 D1 1.11914 -0.00003 0.00000 0.00118 0.00118 1.12032 D2 -1.64459 -0.00002 0.00000 -0.00073 -0.00073 -1.64532 D3 3.08258 0.00001 0.00000 0.00082 0.00082 3.08340 D4 0.31885 0.00002 0.00000 -0.00109 -0.00109 0.31776 D5 -0.59672 -0.00002 0.00000 0.00261 0.00261 -0.59411 D6 2.92273 0.00000 0.00000 0.00070 0.00070 2.92343 D7 -0.00022 0.00000 0.00000 0.00023 0.00023 0.00000 D8 -2.09441 0.00000 0.00000 0.00028 0.00028 -2.09413 D9 2.17960 0.00001 0.00000 0.00016 0.00016 2.17976 D10 -2.18004 0.00000 0.00000 0.00029 0.00029 -2.17976 D11 2.00896 0.00000 0.00000 0.00034 0.00034 2.00930 D12 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D13 2.09394 0.00000 0.00000 0.00020 0.00020 2.09414 D14 -0.00024 0.00000 0.00000 0.00025 0.00025 0.00000 D15 -2.00942 0.00000 0.00000 0.00013 0.00013 -2.00929 D16 1.84729 0.00002 0.00000 -0.00144 -0.00144 1.84585 D17 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D18 -1.80467 -0.00001 0.00000 0.00023 0.00023 -1.80444 D19 -1.11894 0.00003 0.00000 -0.00138 -0.00138 -1.12032 D20 -3.08248 -0.00001 0.00000 -0.00092 -0.00092 -3.08341 D21 0.59688 0.00002 0.00000 -0.00277 -0.00277 0.59411 D22 1.64479 0.00002 0.00000 0.00053 0.00053 1.64532 D23 -0.31875 -0.00002 0.00000 0.00099 0.00099 -0.31777 D24 -2.92258 0.00000 0.00000 -0.00085 -0.00085 -2.92343 D25 -0.00019 0.00000 0.00000 0.00020 0.00020 0.00000 D26 2.09398 0.00000 0.00000 0.00015 0.00015 2.09413 D27 -2.18000 0.00000 0.00000 0.00025 0.00025 -2.17976 D28 2.17964 0.00001 0.00000 0.00013 0.00013 2.17976 D29 -2.00937 0.00000 0.00000 0.00008 0.00008 -2.00929 D30 -0.00017 0.00000 0.00000 0.00018 0.00018 0.00000 D31 -2.09437 0.00000 0.00000 0.00024 0.00024 -2.09413 D32 -0.00019 0.00000 0.00000 0.00020 0.00020 0.00000 D33 2.00901 0.00000 0.00000 0.00029 0.00029 2.00930 D34 -1.84706 -0.00002 0.00000 0.00121 0.00121 -1.84585 D35 0.00009 0.00000 0.00000 -0.00010 -0.00010 0.00000 D36 1.80495 0.00001 0.00000 -0.00051 -0.00051 1.80444 D37 1.11912 -0.00003 0.00000 0.00120 0.00120 1.12032 D38 -1.64461 -0.00002 0.00000 -0.00071 -0.00071 -1.64532 D39 -0.59674 -0.00002 0.00000 0.00263 0.00263 -0.59411 D40 2.92272 0.00000 0.00000 0.00072 0.00072 2.92343 D41 3.08256 0.00001 0.00000 0.00084 0.00084 3.08340 D42 0.31883 0.00002 0.00000 -0.00107 -0.00107 0.31776 D43 0.00009 0.00000 0.00000 -0.00010 -0.00010 0.00000 D44 1.84726 0.00002 0.00000 -0.00141 -0.00141 1.84585 D45 -1.80470 -0.00001 0.00000 0.00026 0.00026 -1.80444 D46 -1.11892 0.00003 0.00000 -0.00141 -0.00141 -1.12032 D47 0.59689 0.00002 0.00000 -0.00278 -0.00278 0.59411 D48 -3.08246 -0.00001 0.00000 -0.00094 -0.00094 -3.08341 D49 1.64481 0.00002 0.00000 0.00051 0.00051 1.64532 D50 -2.92257 0.00000 0.00000 -0.00086 -0.00086 -2.92343 D51 -0.31874 -0.00002 0.00000 0.00097 0.00097 -0.31777 D52 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D53 -1.84703 -0.00002 0.00000 0.00118 0.00118 -1.84585 D54 1.80498 0.00001 0.00000 -0.00054 -0.00054 1.80444 D55 -0.00024 0.00000 0.00000 0.00025 0.00025 0.00000 D56 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003923 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-1.337536D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102611 1.220733 -0.176626 2 6 0 1.428375 0.000781 0.412182 3 6 0 1.103950 -1.219546 -0.176590 4 6 0 -1.102655 -1.220758 -0.176780 5 6 0 -1.428520 -0.000788 0.411933 6 6 0 -1.103995 1.219520 -0.176822 7 1 0 1.327192 2.147785 0.344609 8 1 0 1.614759 0.000899 1.487283 9 1 0 -1.615091 -0.000872 1.487002 10 1 0 -1.113600 1.299582 -1.260680 11 1 0 -1.329688 2.146327 0.344368 12 1 0 1.112321 1.300811 -1.260481 13 1 0 1.329552 -2.146335 0.344669 14 1 0 1.113745 -1.299642 -1.260444 15 1 0 -1.112175 -1.300869 -1.260635 16 1 0 -1.327326 -2.147794 0.344443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440279 1.393234 0.000000 4 C 3.289997 2.871436 2.206606 0.000000 5 C 2.871436 2.856895 2.871435 1.393233 0.000000 6 C 2.206606 2.871436 3.289994 2.440279 1.393234 7 H 1.086990 2.150449 3.414733 4.186058 3.494975 8 H 2.125767 1.091138 2.125767 3.412607 3.227682 9 H 3.412606 3.227681 3.412607 2.125767 1.091138 10 H 2.468397 3.308623 3.526866 2.743551 2.141908 11 H 2.654098 3.494978 4.186059 3.414733 2.150449 12 H 1.086853 2.141908 2.743554 3.526873 3.308626 13 H 3.414733 2.150449 1.086990 2.654098 3.494977 14 H 2.743552 2.141908 1.086853 2.468396 3.308622 15 H 3.526873 3.308626 2.468396 1.086853 2.141908 16 H 4.186058 3.494975 2.654096 1.086990 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654098 0.000000 8 H 3.412609 2.448983 0.000000 9 H 2.125767 3.818222 3.229850 0.000000 10 H 1.086854 3.042017 4.084338 3.080979 0.000000 11 H 1.086990 2.656880 3.818230 2.448985 1.827526 12 H 2.468397 1.827525 3.080978 4.084338 2.225922 13 H 4.186059 4.294121 2.448984 3.818228 4.518903 14 H 3.526867 3.808741 3.080978 4.084337 3.423016 15 H 2.743552 4.518908 4.084339 3.080978 2.600451 16 H 3.414732 5.049601 3.818223 2.448984 3.808740 11 12 13 14 15 11 H 0.000000 12 H 3.042014 0.000000 13 H 5.049604 3.808742 0.000000 14 H 4.518904 2.600453 1.827525 0.000000 15 H 3.808740 3.423028 3.042014 2.225921 0.000000 16 H 4.294121 4.518909 2.656879 3.042015 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 1.103322 -1.220135 0.176928 2 6 0 1.428412 -0.000003 -0.411879 3 6 0 1.103315 1.220144 0.176893 4 6 0 -1.103291 1.220140 0.177083 5 6 0 -1.428483 -0.000010 -0.411630 6 6 0 -1.103285 -1.220139 0.177124 7 1 0 1.328414 -2.147062 -0.344306 8 1 0 1.614796 -0.000018 -1.486981 9 1 0 -1.615054 -0.000029 -1.486700 10 1 0 -1.112846 -1.300206 1.260982 11 1 0 -1.328467 -2.147069 -0.344066 12 1 0 1.113076 -1.300207 1.260784 13 1 0 1.328406 2.147059 -0.344366 14 1 0 1.113065 1.300247 1.260746 15 1 0 -1.112855 1.300245 1.260938 16 1 0 -1.328474 2.147052 -0.344141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421806 3.5671811 2.2803492 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 225.1464358919 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\B3YLPOPTBOAT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000062 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) = -234.543093070 A.U. after 7 cycles NFock= 7 Conv=0.69D-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 0.000005037 0.000001087 -0.000003195 2 6 0.000008270 -0.000000143 0.000008936 3 6 0.000005179 -0.000000958 -0.000003366 4 6 -0.000004982 -0.000001326 -0.000003244 5 6 -0.000008225 0.000000245 0.000008874 6 6 -0.000005291 0.000000950 -0.000003308 7 1 0.000000133 -0.000006275 -0.000003261 8 1 -0.000001726 0.000000000 -0.000008929 9 1 0.000001736 0.000000029 -0.000009006 10 1 -0.000001031 -0.000000593 0.000006586 11 1 0.000000033 -0.000006260 -0.000003143 12 1 0.000000959 -0.000000659 0.000006433 13 1 0.000000008 0.000006314 -0.000003198 14 1 0.000001020 0.000000660 0.000006529 15 1 -0.000001014 0.000000610 0.000006522 16 1 -0.000000106 0.000006319 -0.000003229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009006 RMS 0.000004540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009178 RMS 0.000002891 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- -0.03081 0.00198 0.00563 0.00749 0.01043 Eigenvalues --- 0.01100 0.01242 0.01538 0.02304 0.02577 Eigenvalues --- 0.02677 0.02709 0.02815 0.02827 0.03107 Eigenvalues --- 0.04173 0.04584 0.05257 0.05327 0.05368 Eigenvalues --- 0.05974 0.06040 0.06749 0.06820 0.09798 Eigenvalues --- 0.12164 0.12371 0.17094 0.32733 0.33741 Eigenvalues --- 0.37594 0.37844 0.38521 0.38733 0.38793 Eigenvalues --- 0.38797 0.38819 0.38871 0.40201 0.42233 Eigenvalues --- 0.46020 0.54583 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D53 D16 1 0.51142 -0.51136 -0.15665 -0.15664 0.15662 D34 D50 D24 D40 D6 1 0.15661 0.11683 -0.11675 0.11673 -0.11649 RFO step: Lambda0=5.379550971D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005501 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 -0.00002 -0.00002 2.63281 R2 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R7 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R11 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R15 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R17 4.20638 0.00000 0.00000 0.00015 0.00015 4.20654 R18 4.20638 0.00000 0.00000 0.00015 0.00015 4.20654 A1 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A9 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A10 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A11 2.08958 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 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A17 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A24 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A25 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A26 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 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 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A31 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A32 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A33 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D2 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D3 3.08340 0.00000 0.00000 0.00004 0.00004 3.08345 D4 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D5 -0.59411 0.00000 0.00000 0.00013 0.00013 -0.59399 D6 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09412 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84585 0.00000 0.00000 -0.00005 -0.00005 1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D19 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D20 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D21 0.59411 0.00000 0.00000 -0.00013 -0.00013 0.59398 D22 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D23 -0.31777 0.00000 0.00000 0.00005 0.00005 -0.31772 D24 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D27 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17975 D28 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D29 -2.00929 0.00000 0.00000 0.00000 0.00000 -2.00929 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D31 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09412 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D33 2.00930 0.00000 0.00000 0.00001 0.00001 2.00931 D34 -1.84585 0.00000 0.00000 0.00005 0.00005 -1.84580 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D37 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D38 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D39 -0.59411 0.00000 0.00000 0.00013 0.00013 -0.59399 D40 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D41 3.08340 0.00000 0.00000 0.00004 0.00004 3.08344 D42 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31771 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84579 D45 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D46 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D47 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59398 D48 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D49 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D50 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D51 -0.31777 0.00000 0.00000 0.00005 0.00005 -0.31772 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84585 0.00000 0.00000 0.00006 0.00006 -1.84579 D54 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.479499D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4958 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7242 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9391 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9536 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5091 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4259 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2703 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1456 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1456 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4958 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.939 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5091 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4258 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4958 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5091 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9536 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4259 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2703 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1456 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1456 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4958 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5091 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9536 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.939 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7242 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4258 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4909 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4909 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4909 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1896 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.27 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6659 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2063 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0402 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5002 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9847 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8913 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8908 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1243 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0003 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9852 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0003 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1237 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7591 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) -0.0001 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3869 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1897 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6662 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0401 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2698 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2066 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5004 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9851 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8909 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8912 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1238 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0002 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9848 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0002 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1242 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7594 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) -0.0001 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3868 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1897 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2699 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0401 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5003 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.666 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2064 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) -0.0001 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7592 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3869 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1899 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0399 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6663 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2697 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5005 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2066 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) -0.0001 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7594 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3867 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0003 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102611 1.220733 -0.176626 2 6 0 1.428375 0.000781 0.412182 3 6 0 1.103950 -1.219546 -0.176590 4 6 0 -1.102655 -1.220758 -0.176780 5 6 0 -1.428520 -0.000788 0.411933 6 6 0 -1.103995 1.219520 -0.176822 7 1 0 1.327192 2.147785 0.344609 8 1 0 1.614759 0.000899 1.487283 9 1 0 -1.615091 -0.000872 1.487002 10 1 0 -1.113600 1.299582 -1.260680 11 1 0 -1.329688 2.146327 0.344368 12 1 0 1.112321 1.300811 -1.260481 13 1 0 1.329552 -2.146335 0.344669 14 1 0 1.113745 -1.299642 -1.260444 15 1 0 -1.112175 -1.300869 -1.260635 16 1 0 -1.327326 -2.147794 0.344443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440279 1.393234 0.000000 4 C 3.289997 2.871436 2.206606 0.000000 5 C 2.871436 2.856895 2.871435 1.393233 0.000000 6 C 2.206606 2.871436 3.289994 2.440279 1.393234 7 H 1.086990 2.150449 3.414733 4.186058 3.494975 8 H 2.125767 1.091138 2.125767 3.412607 3.227682 9 H 3.412606 3.227681 3.412607 2.125767 1.091138 10 H 2.468397 3.308623 3.526866 2.743551 2.141908 11 H 2.654098 3.494978 4.186059 3.414733 2.150449 12 H 1.086853 2.141908 2.743554 3.526873 3.308626 13 H 3.414733 2.150449 1.086990 2.654098 3.494977 14 H 2.743552 2.141908 1.086853 2.468396 3.308622 15 H 3.526873 3.308626 2.468396 1.086853 2.141908 16 H 4.186058 3.494975 2.654096 1.086990 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654098 0.000000 8 H 3.412609 2.448983 0.000000 9 H 2.125767 3.818222 3.229850 0.000000 10 H 1.086854 3.042017 4.084338 3.080979 0.000000 11 H 1.086990 2.656880 3.818230 2.448985 1.827526 12 H 2.468397 1.827525 3.080978 4.084338 2.225922 13 H 4.186059 4.294121 2.448984 3.818228 4.518903 14 H 3.526867 3.808741 3.080978 4.084337 3.423016 15 H 2.743552 4.518908 4.084339 3.080978 2.600451 16 H 3.414732 5.049601 3.818223 2.448984 3.808740 11 12 13 14 15 11 H 0.000000 12 H 3.042014 0.000000 13 H 5.049604 3.808742 0.000000 14 H 4.518904 2.600453 1.827525 0.000000 15 H 3.808740 3.423028 3.042014 2.225921 0.000000 16 H 4.294121 4.518909 2.656879 3.042015 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 1.103322 -1.220135 0.176928 2 6 0 1.428412 -0.000003 -0.411879 3 6 0 1.103315 1.220144 0.176893 4 6 0 -1.103291 1.220140 0.177083 5 6 0 -1.428483 -0.000010 -0.411630 6 6 0 -1.103285 -1.220139 0.177124 7 1 0 1.328414 -2.147062 -0.344306 8 1 0 1.614796 -0.000018 -1.486981 9 1 0 -1.615054 -0.000029 -1.486700 10 1 0 -1.112846 -1.300206 1.260982 11 1 0 -1.328467 -2.147069 -0.344066 12 1 0 1.113076 -1.300207 1.260784 13 1 0 1.328406 2.147059 -0.344366 14 1 0 1.113065 1.300247 1.260746 15 1 0 -1.112855 1.300245 1.260938 16 1 0 -1.328474 2.147052 -0.344141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421806 3.5671811 2.2803492 ********************************************************************** 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 -0.52545 -0.47615 -0.44913 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36756 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00841 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 0.67154 0.70485 0.72811 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 -- 0.94168 0.95472 0.98041 1.01384 1.09304 Alpha virt. eigenvalues -- 1.13657 1.21502 1.21871 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53109 1.53250 1.60701 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81254 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05462 2.05797 2.06410 Alpha virt. eigenvalues -- 2.07096 2.13701 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76022 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 5.092619 0.566544 -0.042818 -0.021191 -0.023317 0.107710 2 C 0.566544 4.723802 0.566544 -0.023317 -0.041572 -0.023317 3 C -0.042818 0.566544 5.092618 0.107711 -0.023317 -0.021191 4 C -0.021191 -0.023317 0.107711 5.092618 0.566544 -0.042818 5 C -0.023317 -0.041572 -0.023317 0.566544 4.723802 0.566544 6 C 0.107710 -0.023317 -0.021191 -0.042818 0.566544 5.092619 7 H 0.364835 -0.025869 0.005211 0.000207 0.000375 -0.007184 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013112 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007184 0.000375 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013112 13 H 0.005211 -0.025869 0.364835 -0.007184 0.000375 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013112 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013112 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000375 -0.007184 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013112 -0.007184 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000375 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001183 5 C 0.000375 -0.001129 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007184 0.000339 -0.054237 0.370465 0.364835 -0.013112 7 H 0.567531 -0.007039 0.000054 0.000861 -0.001472 -0.041537 8 H -0.007039 0.617641 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617641 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001472 0.000054 -0.007039 -0.041537 0.567531 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575632 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005000 15 H -0.000008 -0.000051 0.005751 0.005000 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001183 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000375 3 C 0.364835 0.370465 -0.013112 -0.007184 4 C -0.007184 -0.013112 0.370465 0.364835 5 C 0.000375 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005000 -0.000174 -0.000008 13 H 0.567531 -0.041537 0.000861 -0.001472 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575632 -0.041537 16 H -0.001472 0.000861 -0.041537 0.567531 Mulliken charges: 1 1 C -0.338319 2 C -0.020188 3 C -0.338318 4 C -0.338318 5 C -0.020187 6 C -0.338319 7 H 0.144298 8 H 0.117058 9 H 0.117058 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 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 0.096871 3 C -0.048435 4 C -0.048435 5 C 0.096871 6 C -0.048436 Electronic spatial extent (au): = 605.5339 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= -42.4845 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0006 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0006 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= -0.0001 ZZZ= 1.2144 XYY= -0.0001 XXY= 0.0000 XXZ= -2.5294 XZZ= 0.0005 YZZ= 0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1285 YYYY= -319.1255 ZZZZ= -94.8291 XXXY= -0.0001 XXXZ= 0.0174 YYYX= 0.0000 YYYZ= 0.0017 ZZZX= 0.0124 ZZZY= 0.0018 XXYY= -119.4760 XXZZ= -79.0142 YYZZ= -70.2661 XXYZ= 0.0006 YYXZ= 0.0043 ZZXY= 0.0000 N-N= 2.251464358919D+02 E-N=-9.924402636118D+02 KE= 2.321693650259D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RB3LYP|6-31G(d)|C6H10|PW1413|05-Feb -2016|0||# opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity genc hk||B3YLPOPTBOAT1||0,1|C,1.102611425,1.2207332394,-0.1766256472|C,1.42 83745783,0.0007808816,0.4121817815|C,1.1039503011,-1.2195455324,-0.176 5900676|C,-1.1026549276,-1.2207580379,-0.1767803133|C,-1.4285203771,-0 .0007877041,0.4119329154|C,-1.1039947027,1.2195202021,-0.1768215816|H, 1.3271921296,2.1477849536,0.3446086954|H,1.6147587123,0.0008988721,1.4 872831584|H,-1.6150908369,-0.0008720562,1.4870021877|H,-1.1136002713,1 .2995820569,-1.2606797496|H,-1.3296879401,2.146326535,0.3443683756|H,1 .112320998,1.3008106978,-1.2604814542|H,1.3295524671,-2.1463353243,0.3 446688942|H,1.1137452157,-1.2996423492,-1.2604438063|H,-1.1121753321,- 1.3008686175,-1.2606354626|H,-1.3273264394,-2.147793817,0.3444430745|| Version=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=6.891e-009|RMS F=4.540e-006|Dipole=0.0000015,-0.0000028,-0.0241262|Quadrupole=-3.4172 082,1.7245748,1.6926334,-0.002827,-0.0004451,-0.0000005|PG=C01 [X(C6H1 0)]||@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 1 minutes 52.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 05 11:25:30 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\B3YLPOPTBOAT1.chk" ------------- B3YLPOPTBOAT1 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.102611425,1.2207332394,-0.1766256472 C,0,1.4283745783,0.0007808816,0.4121817815 C,0,1.1039503011,-1.2195455324,-0.1765900676 C,0,-1.1026549276,-1.2207580379,-0.1767803133 C,0,-1.4285203771,-0.0007877041,0.4119329154 C,0,-1.1039947027,1.2195202021,-0.1768215816 H,0,1.3271921296,2.1477849536,0.3446086954 H,0,1.6147587123,0.0008988721,1.4872831584 H,0,-1.6150908369,-0.0008720562,1.4870021877 H,0,-1.1136002713,1.2995820569,-1.2606797496 H,0,-1.3296879401,2.146326535,0.3443683756 H,0,1.112320998,1.3008106978,-1.2604814542 H,0,1.3295524671,-2.1463353243,0.3446688942 H,0,1.1137452157,-1.2996423492,-1.2604438063 H,0,-1.1121753321,-1.3008686175,-1.2606354626 H,0,-1.3273264394,-2.147793817,0.3444430745 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.2259 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4958 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7242 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9391 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9536 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5091 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4259 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2703 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1456 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1456 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4958 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7242 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.939 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9537 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5091 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4258 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4958 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5091 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9536 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9391 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7242 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4259 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2703 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1456 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1456 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4958 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5091 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9536 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.939 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7242 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4258 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.4909 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.4909 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4909 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4909 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1896 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.27 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6659 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2063 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0402 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5002 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9847 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8913 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8908 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1243 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0003 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9852 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0003 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1237 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.7591 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) -0.0001 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.3869 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.1897 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.6662 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.0401 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.2698 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2066 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.5004 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.9851 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.8909 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.8912 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.1238 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0002 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.9848 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0002 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.1242 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.7594 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) -0.0001 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.3868 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.1897 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2699 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.0401 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.5003 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.666 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.2064 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) -0.0001 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.7592 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.3869 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.1899 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.0399 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.6663 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2697 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.5005 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2066 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) -0.0001 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.7594 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.3867 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0003 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0002 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 1.102611 1.220733 -0.176626 2 6 0 1.428375 0.000781 0.412182 3 6 0 1.103950 -1.219546 -0.176590 4 6 0 -1.102655 -1.220758 -0.176780 5 6 0 -1.428520 -0.000788 0.411933 6 6 0 -1.103995 1.219520 -0.176822 7 1 0 1.327192 2.147785 0.344609 8 1 0 1.614759 0.000899 1.487283 9 1 0 -1.615091 -0.000872 1.487002 10 1 0 -1.113600 1.299582 -1.260680 11 1 0 -1.329688 2.146327 0.344368 12 1 0 1.112321 1.300811 -1.260481 13 1 0 1.329552 -2.146335 0.344669 14 1 0 1.113745 -1.299642 -1.260444 15 1 0 -1.112175 -1.300869 -1.260635 16 1 0 -1.327326 -2.147794 0.344443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440279 1.393234 0.000000 4 C 3.289997 2.871436 2.206606 0.000000 5 C 2.871436 2.856895 2.871435 1.393233 0.000000 6 C 2.206606 2.871436 3.289994 2.440279 1.393234 7 H 1.086990 2.150449 3.414733 4.186058 3.494975 8 H 2.125767 1.091138 2.125767 3.412607 3.227682 9 H 3.412606 3.227681 3.412607 2.125767 1.091138 10 H 2.468397 3.308623 3.526866 2.743551 2.141908 11 H 2.654098 3.494978 4.186059 3.414733 2.150449 12 H 1.086853 2.141908 2.743554 3.526873 3.308626 13 H 3.414733 2.150449 1.086990 2.654098 3.494977 14 H 2.743552 2.141908 1.086853 2.468396 3.308622 15 H 3.526873 3.308626 2.468396 1.086853 2.141908 16 H 4.186058 3.494975 2.654096 1.086990 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654098 0.000000 8 H 3.412609 2.448983 0.000000 9 H 2.125767 3.818222 3.229850 0.000000 10 H 1.086854 3.042017 4.084338 3.080979 0.000000 11 H 1.086990 2.656880 3.818230 2.448985 1.827526 12 H 2.468397 1.827525 3.080978 4.084338 2.225922 13 H 4.186059 4.294121 2.448984 3.818228 4.518903 14 H 3.526867 3.808741 3.080978 4.084337 3.423016 15 H 2.743552 4.518908 4.084339 3.080978 2.600451 16 H 3.414732 5.049601 3.818223 2.448984 3.808740 11 12 13 14 15 11 H 0.000000 12 H 3.042014 0.000000 13 H 5.049604 3.808742 0.000000 14 H 4.518904 2.600453 1.827525 0.000000 15 H 3.808740 3.423028 3.042014 2.225921 0.000000 16 H 4.294121 4.518909 2.656879 3.042015 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 1.103322 -1.220135 0.176928 2 6 0 1.428412 -0.000003 -0.411879 3 6 0 1.103315 1.220144 0.176893 4 6 0 -1.103291 1.220140 0.177083 5 6 0 -1.428483 -0.000010 -0.411630 6 6 0 -1.103285 -1.220139 0.177124 7 1 0 1.328414 -2.147062 -0.344306 8 1 0 1.614796 -0.000018 -1.486981 9 1 0 -1.615054 -0.000029 -1.486700 10 1 0 -1.112846 -1.300206 1.260982 11 1 0 -1.328467 -2.147069 -0.344066 12 1 0 1.113076 -1.300207 1.260784 13 1 0 1.328406 2.147059 -0.344366 14 1 0 1.113065 1.300247 1.260746 15 1 0 -1.112855 1.300245 1.260938 16 1 0 -1.328474 2.147052 -0.344141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421806 3.5671811 2.2803492 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 225.1464358919 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\B3YLPOPTBOAT1.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) = -234.543093070 A.U. after 2 cycles NFock= 2 Conv=0.69D-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. 22 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= 5.33D-15 Solved reduced A of dimension 265 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 -0.52545 -0.47615 -0.44913 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36756 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00841 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 0.67154 0.70485 0.72811 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 -- 0.94168 0.95472 0.98041 1.01384 1.09304 Alpha virt. eigenvalues -- 1.13657 1.21502 1.21871 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53109 1.53250 1.60701 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81254 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05462 2.05797 2.06410 Alpha virt. eigenvalues -- 2.07096 2.13701 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76022 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 5.092619 0.566544 -0.042818 -0.021191 -0.023317 0.107710 2 C 0.566544 4.723802 0.566544 -0.023317 -0.041572 -0.023317 3 C -0.042818 0.566544 5.092619 0.107711 -0.023317 -0.021191 4 C -0.021191 -0.023317 0.107711 5.092619 0.566544 -0.042818 5 C -0.023317 -0.041572 -0.023317 0.566544 4.723802 0.566544 6 C 0.107710 -0.023317 -0.021191 -0.042818 0.566544 5.092619 7 H 0.364835 -0.025869 0.005211 0.000207 0.000375 -0.007184 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013112 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007184 0.000375 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013112 13 H 0.005211 -0.025869 0.364835 -0.007184 0.000375 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013112 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013112 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000375 -0.007184 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013112 -0.007184 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000375 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001183 5 C 0.000375 -0.001129 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007184 0.000339 -0.054237 0.370465 0.364835 -0.013112 7 H 0.567531 -0.007039 0.000054 0.000861 -0.001472 -0.041537 8 H -0.007039 0.617641 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617641 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001472 0.000054 -0.007039 -0.041537 0.567531 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575632 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005000 15 H -0.000008 -0.000051 0.005751 0.005000 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001183 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000375 3 C 0.364835 0.370465 -0.013112 -0.007184 4 C -0.007184 -0.013112 0.370465 0.364835 5 C 0.000375 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005000 -0.000174 -0.000008 13 H 0.567531 -0.041537 0.000861 -0.001472 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575632 -0.041537 16 H -0.001472 0.000861 -0.041537 0.567531 Mulliken charges: 1 1 C -0.338319 2 C -0.020188 3 C -0.338319 4 C -0.338319 5 C -0.020187 6 C -0.338319 7 H 0.144298 8 H 0.117058 9 H 0.117058 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 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 -0.048435 2 C 0.096871 3 C -0.048435 4 C -0.048435 5 C 0.096871 6 C -0.048436 APT charges: 1 1 C 0.081462 2 C -0.122107 3 C 0.081462 4 C 0.081462 5 C -0.122107 6 C 0.081462 7 H -0.008569 8 H 0.004151 9 H 0.004151 10 H -0.013915 11 H -0.008569 12 H -0.013915 13 H -0.008569 14 H -0.013915 15 H -0.013915 16 H -0.008569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058978 2 C -0.117956 3 C 0.058978 4 C 0.058978 5 C -0.117956 6 C 0.058978 Electronic spatial extent (au): = 605.5339 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= -42.4845 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0006 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3196 ZZ= 2.2767 XY= 0.0000 XZ= 0.0006 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= -0.0001 ZZZ= 1.2144 XYY= -0.0001 XXY= 0.0000 XXZ= -2.5294 XZZ= 0.0005 YZZ= 0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1285 YYYY= -319.1255 ZZZZ= -94.8291 XXXY= -0.0001 XXXZ= 0.0174 YYYX= 0.0000 YYYZ= 0.0017 ZZZX= 0.0124 ZZZY= 0.0018 XXYY= -119.4760 XXZZ= -79.0142 YYZZ= -70.2661 XXYZ= 0.0006 YYXZ= 0.0043 ZZXY= 0.0000 N-N= 2.251464358919D+02 E-N=-9.924402633121D+02 KE= 2.321693649845D+02 Exact polarizability: 72.801 0.000 80.964 -0.002 0.000 55.245 Approx polarizability: 124.884 0.000 140.152 -0.004 -0.001 81.668 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 --- -530.3735 -8.3394 -0.0005 -0.0004 0.0000 15.4616 Low frequencies --- 17.6049 135.6164 261.7083 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5755635 1.2073659 0.5198174 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 -- -530.3735 135.5605 261.7083 Red. masses -- 9.1579 2.2437 6.7704 Frc consts -- 1.5178 0.0243 0.2732 IR Inten -- 0.3356 0.0000 0.2876 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 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 0.14 0.02 0.01 13 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 14 1 0.15 0.03 0.02 0.11 0.22 -0.17 0.14 -0.02 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 -- 339.3104 384.8927 401.5923 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2910 1.9956 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 -0.24 0.15 -0.04 0.02 0.00 0.08 -0.02 0.04 -0.28 8 1 0.00 0.17 0.00 -0.53 0.00 -0.08 -0.11 0.00 0.10 9 1 0.00 -0.17 0.00 -0.53 0.00 0.08 -0.11 0.00 -0.10 10 1 -0.21 -0.16 0.05 0.25 -0.05 -0.09 0.08 0.37 0.05 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 -0.02 -0.04 0.28 12 1 -0.21 0.16 -0.05 0.25 0.05 0.09 0.08 -0.37 -0.05 13 1 0.24 0.15 0.04 0.02 0.00 0.08 -0.02 -0.04 -0.28 14 1 0.21 0.16 0.05 0.25 -0.05 0.09 0.08 0.37 -0.05 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 -- 403.9672 437.1338 747.4836 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 0.07 0.02 -0.12 0.01 -0.03 0.25 -0.38 0.02 -0.13 8 1 0.49 0.00 0.17 0.30 0.00 -0.05 -0.23 0.00 -0.06 9 1 -0.49 0.00 0.17 -0.30 0.00 -0.05 0.23 0.00 -0.06 10 1 0.17 -0.19 -0.06 0.11 0.32 0.04 -0.22 -0.08 0.01 11 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 0.38 0.02 -0.13 12 1 -0.17 -0.19 -0.06 -0.11 0.32 0.04 0.22 -0.08 0.01 13 1 0.07 -0.02 -0.12 0.01 0.03 0.25 -0.38 -0.02 -0.13 14 1 -0.17 0.19 -0.06 -0.11 -0.32 0.04 0.22 0.08 0.01 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 -- 769.4346 783.1872 831.6983 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6956 1.6992 23.3348 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 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 8 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 11 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 12 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 13 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 14 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 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 -- 864.9132 960.6792 981.9112 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5240 0.5783 0.7020 IR Inten -- 0.0000 0.0000 2.4282 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 -0.30 0.08 -0.17 0.20 0.17 -0.16 0.35 0.02 0.07 8 1 0.00 -0.11 0.00 0.00 -0.22 0.00 -0.27 0.00 -0.06 9 1 0.00 0.11 0.00 0.00 0.22 0.00 0.27 0.00 -0.06 10 1 0.29 0.16 -0.04 -0.22 0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 -0.35 0.02 0.07 12 1 0.29 -0.16 0.04 -0.22 -0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 0.17 -0.20 0.17 0.16 0.35 -0.02 0.07 14 1 -0.29 -0.16 -0.04 0.22 -0.28 -0.01 0.28 -0.02 0.00 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 -- 989.4079 1013.0568 1020.1821 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2425 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 0.16 0.17 -0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 8 1 0.00 -0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 -0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 10 1 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 11 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 12 1 -0.24 -0.27 0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 13 1 -0.16 0.17 0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 14 1 0.24 -0.27 -0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 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 -- 1037.4177 1040.7549 1080.0404 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6352 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 0.11 0.25 -0.21 -0.13 0.18 -0.20 -0.13 -0.16 0.10 8 1 0.34 0.00 0.07 0.45 0.00 0.09 0.43 0.00 0.03 9 1 -0.34 0.00 0.07 0.45 0.00 -0.09 -0.42 0.00 0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 -0.01 -0.31 0.03 0.03 11 1 -0.11 0.25 -0.21 -0.13 -0.18 0.20 0.13 -0.16 0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 0.01 0.31 0.03 0.03 13 1 0.11 -0.25 -0.21 -0.13 -0.18 -0.20 -0.13 0.16 0.10 14 1 0.24 0.08 0.00 0.20 0.07 0.01 0.31 -0.03 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 -- 1081.3058 1284.8496 1286.6860 Red. masses -- 1.3311 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2353 0.8672 0.2276 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 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 8 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 9 1 -0.28 0.00 0.04 0.00 0.56 0.00 -0.06 0.00 -0.18 10 1 -0.37 0.09 0.02 0.18 -0.21 0.04 0.04 -0.43 0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 12 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 0.04 0.43 -0.07 13 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 14 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 0.04 -0.43 -0.07 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 -- 1293.9510 1305.2625 1447.7183 Red. masses -- 2.0194 1.2586 1.3209 Frc consts -- 1.9921 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0001 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 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 12 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 13 1 -0.09 0.04 0.01 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 14 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 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 -- 1460.1376 1542.4927 1556.7199 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4698 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 -0.03 -0.19 0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.19 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 12 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 13 1 0.03 -0.20 -0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 14 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 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 -- 1575.2158 1639.2739 3134.9555 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4949 6.2788 IR Inten -- 0.2023 0.0000 8.5657 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 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03 13 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 14 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03 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 -- 3138.1607 3147.7822 3151.7570 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2989 6.1780 6.2127 IR Inten -- 33.3451 0.0000 10.7341 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 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 8 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 13 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 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 -- 3157.2560 3162.8861 3226.1086 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2455 6.8468 IR Inten -- 31.5537 5.2556 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 -0.07 0.29 0.17 0.06 -0.28 -0.17 0.08 -0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.01 -0.02 0.36 0.00 -0.03 0.31 11 1 0.07 0.29 0.17 -0.06 -0.28 -0.17 0.08 0.33 0.19 12 1 0.00 0.02 -0.37 -0.01 -0.02 0.36 0.00 0.03 -0.31 13 1 0.07 0.29 -0.17 0.06 0.28 -0.17 -0.08 -0.33 0.19 14 1 0.00 0.02 0.37 -0.01 0.02 0.36 0.00 0.03 0.31 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 -- 3227.2031 3237.4228 3241.1973 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2069 14.5844 48.4606 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 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 8 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 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 -- 406.27371 505.92924 791.43196 X 1.00000 0.00000 0.00009 Y 0.00000 1.00000 0.00002 Z -0.00009 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17120 0.10944 Rotational constants (GHZ): 4.44218 3.56718 2.28035 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.5 (Joules/Mol) 88.32277 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.04 376.54 488.19 553.77 577.80 (Kelvin) 581.22 628.94 1075.46 1107.04 1126.83 1196.63 1244.42 1382.20 1412.75 1423.54 1457.56 1467.81 1492.61 1497.41 1553.94 1555.76 1848.61 1851.25 1861.70 1877.98 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.50 4515.11 4528.95 4534.67 4542.58 4550.68 4641.64 4643.22 4657.92 4663.35 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= -234.396007 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431751 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 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 18.556 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 0.611635D-51 -51.213508 -117.923460 Total V=0 0.336862D+14 13.527453 31.148111 Vib (Bot) 0.144940D-63 -63.838813 -146.994299 Vib (Bot) 1 0.150173D+01 0.176592 0.406618 Vib (Bot) 2 0.741544D+00 -0.129863 -0.299021 Vib (Bot) 3 0.547481D+00 -0.261631 -0.602428 Vib (Bot) 4 0.468143D+00 -0.329622 -0.758983 Vib (Bot) 5 0.443306D+00 -0.353296 -0.813494 Vib (Bot) 6 0.439930D+00 -0.356616 -0.821140 Vib (Bot) 7 0.396366D+00 -0.401904 -0.925418 Vib (V=0) 0.798266D+01 0.902148 2.077272 Vib (V=0) 1 0.208278D+01 0.318644 0.733704 Vib (V=0) 2 0.139436D+01 0.144376 0.332438 Vib (V=0) 3 0.124144D+01 0.093926 0.216273 Vib (V=0) 4 0.118495D+01 0.073700 0.169701 Vib (V=0) 5 0.116822D+01 0.067525 0.155483 Vib (V=0) 6 0.116599D+01 0.066694 0.153568 Vib (V=0) 7 0.113805D+01 0.056161 0.129315 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144380D+06 5.159507 11.880205 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005034 0.000001079 -0.000003194 2 6 0.000008267 -0.000000061 0.000008930 3 6 0.000005179 -0.000000963 -0.000003376 4 6 -0.000004980 -0.000001333 -0.000003255 5 6 -0.000008226 0.000000325 0.000008871 6 6 -0.000005284 0.000000945 -0.000003307 7 1 0.000000129 -0.000006299 -0.000003272 8 1 -0.000001725 -0.000000012 -0.000008926 9 1 0.000001735 0.000000017 -0.000009004 10 1 -0.000001031 -0.000000598 0.000006607 11 1 0.000000036 -0.000006284 -0.000003153 12 1 0.000000959 -0.000000664 0.000006454 13 1 0.000000015 0.000006292 -0.000003187 14 1 0.000001020 0.000000656 0.000006518 15 1 -0.000001014 0.000000606 0.000006511 16 1 -0.000000113 0.000006296 -0.000003218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009004 RMS 0.000004540 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009176 RMS 0.000002891 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 --- -0.03040 0.00182 0.00541 0.00707 0.00940 Eigenvalues --- 0.01007 0.01247 0.01525 0.02172 0.02422 Eigenvalues --- 0.02452 0.02539 0.02634 0.02653 0.02870 Eigenvalues --- 0.04081 0.04515 0.05136 0.05194 0.05267 Eigenvalues --- 0.05758 0.05827 0.06285 0.06347 0.09648 Eigenvalues --- 0.12037 0.12238 0.16240 0.30647 0.31628 Eigenvalues --- 0.34586 0.34923 0.35772 0.35989 0.35995 Eigenvalues --- 0.36080 0.36110 0.36370 0.37293 0.39964 Eigenvalues --- 0.42965 0.51423 Eigenvectors required to have negative eigenvalues: R2 R7 D16 D34 D53 1 -0.51635 0.51635 0.15726 0.15726 -0.15726 D44 D6 D24 D40 D50 1 -0.15726 -0.11624 -0.11624 0.11624 0.11624 Angle between quadratic step and forces= 68.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005556 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 -0.00002 -0.00002 2.63281 R2 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R11 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R17 4.20638 0.00000 0.00000 0.00015 0.00015 4.20653 R18 4.20638 0.00000 0.00000 0.00015 0.00015 4.20653 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 -0.00001 -0.00001 2.13401 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A9 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08958 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 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A17 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A24 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A25 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A26 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 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 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A31 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A32 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A33 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D2 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D3 3.08340 0.00000 0.00000 0.00005 0.00005 3.08345 D4 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D5 -0.59411 0.00000 0.00000 0.00013 0.00013 -0.59399 D6 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17976 0.00000 0.00000 -0.00001 -0.00001 2.17976 D10 -2.17976 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09412 D14 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84585 0.00000 0.00000 -0.00005 -0.00005 1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D19 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D20 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D21 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D22 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D23 -0.31777 0.00000 0.00000 0.00005 0.00005 -0.31772 D24 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D27 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D28 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 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 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09412 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00930 0.00000 0.00000 0.00001 0.00001 2.00930 D34 -1.84585 0.00000 0.00000 0.00005 0.00005 -1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D37 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D38 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D39 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D40 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D41 3.08340 0.00000 0.00000 0.00004 0.00004 3.08345 D42 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84585 0.00000 0.00000 -0.00005 -0.00005 1.84579 D45 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D46 -1.12032 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D47 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D48 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D49 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D50 -2.92343 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D51 -0.31777 0.00000 0.00000 0.00005 0.00005 -0.31772 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84585 0.00000 0.00000 0.00006 0.00006 -1.84579 D54 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D55 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-3.549410D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4958 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7242 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9391 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9536 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5091 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4259 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2703 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1456 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1456 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4958 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.939 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5091 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4258 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4958 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5091 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9536 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4259 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2703 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1456 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1456 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4958 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5091 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9536 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.939 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7242 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4258 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4909 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4909 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4909 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1896 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.27 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6659 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2063 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0402 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5002 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9847 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8913 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8908 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1243 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0003 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9852 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0003 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1237 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7591 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) -0.0001 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3869 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1897 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6662 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0401 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2698 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2066 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5004 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9851 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8909 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8912 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1238 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0002 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9848 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0002 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1242 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7594 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) -0.0001 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3868 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1897 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2699 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0401 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5003 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.666 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2064 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) -0.0001 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7592 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3869 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1899 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0399 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6663 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2697 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5005 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2066 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) -0.0001 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7594 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3867 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0003 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d)|C6H10|PW1413|05-Fe b-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||B3YLPOPTBOAT1||0,1|C,1.102611425,1.2207332394,-0.1766256472| C,1.4283745783,0.0007808816,0.4121817815|C,1.1039503011,-1.2195455324, -0.1765900676|C,-1.1026549276,-1.2207580379,-0.1767803133|C,-1.4285203 771,-0.0007877041,0.4119329154|C,-1.1039947027,1.2195202021,-0.1768215 816|H,1.3271921296,2.1477849536,0.3446086954|H,1.6147587123,0.00089887 21,1.4872831584|H,-1.6150908369,-0.0008720562,1.4870021877|H,-1.113600 2713,1.2995820569,-1.2606797496|H,-1.3296879401,2.146326535,0.34436837 56|H,1.112320998,1.3008106978,-1.2604814542|H,1.3295524671,-2.14633532 43,0.3446688942|H,1.1137452157,-1.2996423492,-1.2604438063|H,-1.112175 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A. LINCOLN Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 05 11:26:38 2016.