Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2728. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT_631gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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; ------------------- Boat TS OPT Further ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07236 1.20496 -0.17681 C 1.38969 -0.00269 0.41408 C 1.06784 -1.20758 -0.18007 C -1.07203 -1.205 -0.17676 C -1.38969 0.00273 0.41407 C -1.06817 1.20755 -0.18012 H 1.27834 2.12123 0.34411 H 1.56774 -0.00446 1.47563 H -1.56775 0.00453 1.47563 H -1.09294 1.28012 -1.2516 H -1.27267 2.12639 0.33681 H 1.09976 1.28168 -1.24793 H 1.27279 -2.12649 0.33658 H 1.09262 -1.27997 -1.25158 H -1.09944 -1.28155 -1.2479 H -1.27845 -2.12132 0.34391 Add virtual bond connecting atoms C4 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.05D+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) 2.1405 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 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) 2.1927 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1921 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3813 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6259 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8877 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0411 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3683 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.698 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6691 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4702 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4691 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3715 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6653 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8422 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0188 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4145 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6957 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3942 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3689 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0656 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8733 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6275 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6906 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6694 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4694 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4696 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3585 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.414 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 100.9944 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8571 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6633 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7032 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 88.5858 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 88.6314 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 88.5853 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 88.6308 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.6811 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9981 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.8885 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2093 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4845 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.8362 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.2027 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9338 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.557 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.1393 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.7243 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.2151 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.3615 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.2251 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.2841 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 106.0053 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) -0.1103 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -102.9275 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.8788 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.0702 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.3209 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 93.8007 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -17.3908 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -166.9996 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.2032 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 120.3494 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.156 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.5753 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.2785 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.2161 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.9201 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.2261 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.7207 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -106.2334 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) -0.1108 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 102.7035 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.6872 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -93.9923 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.4821 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 166.8384 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 175.9349 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 17.2554 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) -0.1108 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 106.0174 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -102.9545 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.8718 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.3244 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.0227 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 93.8077 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -166.9961 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -17.3433 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) -0.1103 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -106.2203 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 102.6776 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.2197 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.2207 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 1.072361 1.204961 -0.176811 2 6 0 1.389688 -0.002687 0.414075 3 6 0 1.067842 -1.207579 -0.180066 4 6 0 -1.072029 -1.204998 -0.176761 5 6 0 -1.389689 0.002727 0.414071 6 6 0 -1.068173 1.207547 -0.180115 7 1 0 1.278337 2.121228 0.344113 8 1 0 1.567738 -0.004456 1.475631 9 1 0 -1.567747 0.004528 1.475626 10 1 0 -1.092940 1.280124 -1.251604 11 1 0 -1.272671 2.126392 0.336807 12 1 0 1.099759 1.281684 -1.247927 13 1 0 1.272793 -2.126485 0.336579 14 1 0 1.092618 -1.279968 -1.251580 15 1 0 -1.099439 -1.281552 -1.247901 16 1 0 -1.278454 -2.121318 0.343905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381397 0.000000 3 C 2.412546 1.381432 0.000000 4 C 3.225881 2.802622 2.139875 0.000000 5 C 2.802891 2.779382 2.803087 1.381517 0.000000 6 C 2.140538 2.803357 3.224189 2.412550 1.381311 7 H 1.073933 2.127982 3.376393 4.106009 3.407536 8 H 2.106811 1.076386 2.106830 3.337674 3.142186 9 H 3.337927 3.142191 3.340187 2.106911 1.076386 10 H 2.418545 3.253234 3.464944 2.707685 2.119971 11 H 2.571384 3.409854 4.106157 3.376710 2.128289 12 H 1.074210 2.120358 2.708833 3.470972 3.255045 13 H 3.376725 2.128424 1.073925 2.571157 3.410038 14 H 2.707473 2.119930 1.074242 2.417965 3.252929 15 H 3.470835 3.254752 2.417199 1.074222 2.120323 16 H 4.106289 3.407712 2.571881 1.073940 2.128113 6 7 8 9 10 6 C 0.000000 7 H 2.572108 0.000000 8 H 3.340430 2.425411 0.000000 9 H 2.106729 3.723028 3.135498 0.000000 10 H 1.074230 2.979383 4.020841 3.048011 0.000000 11 H 1.073920 2.551024 3.728989 2.426167 1.808735 12 H 2.417777 1.808678 3.048102 4.020505 2.192703 13 H 4.106442 4.247723 2.426405 3.729251 4.441171 14 H 3.464792 3.761497 3.048007 4.020588 3.366116 15 H 2.708645 4.446036 4.020253 3.048100 2.561687 16 H 3.376412 4.953421 3.723267 2.425635 3.761632 11 12 13 14 15 11 H 0.000000 12 H 2.975456 0.000000 13 H 4.956445 3.762475 0.000000 14 H 4.440817 2.561665 1.808674 0.000000 15 H 3.762365 3.377373 2.975227 2.192061 0.000000 16 H 4.247720 4.446375 2.551263 2.979165 1.808618 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 1.072363 -1.204960 0.176811 2 6 0 1.389688 0.002689 -0.414075 3 6 0 1.067841 1.207580 0.180066 4 6 0 -1.072030 1.204997 0.176761 5 6 0 -1.389689 -0.002729 -0.414071 6 6 0 -1.068171 -1.207548 0.180115 7 1 0 1.278340 -2.121226 -0.344113 8 1 0 1.567738 0.004458 -1.475631 9 1 0 -1.567747 -0.004530 -1.475626 10 1 0 -1.092938 -1.280125 1.251604 11 1 0 -1.272668 -2.126393 -0.336807 12 1 0 1.099761 -1.281683 1.247927 13 1 0 1.272791 2.126487 -0.336579 14 1 0 1.092617 1.279969 1.251580 15 1 0 -1.099440 1.281551 1.247901 16 1 0 -1.278456 2.121317 -0.343905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352875 3.7584930 2.3803231 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 228.8338241655 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) = -234.540456641 A.U. after 12 cycles NFock= 12 Conv=0.88D-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= 9.49D-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= 1.82D-02 3.82D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 1.69D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 7.92D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.89D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.92D-14 4.31D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -- -10.17905 -10.17903 -10.17902 -10.17900 -10.16593 Alpha occ. eigenvalues -- -10.16591 -0.80359 -0.75960 -0.69096 -0.63892 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48259 -0.45115 -0.43956 Alpha occ. eigenvalues -- -0.39945 -0.38162 -0.37384 -0.35300 -0.34422 Alpha occ. eigenvalues -- -0.33468 -0.23455 -0.20691 Alpha virt. eigenvalues -- 0.00101 0.02217 0.09749 0.11804 0.13194 Alpha virt. eigenvalues -- 0.14519 0.14691 0.17899 0.18955 0.19804 Alpha virt. eigenvalues -- 0.20300 0.23941 0.24202 0.26944 0.33068 Alpha virt. eigenvalues -- 0.36954 0.41458 0.48173 0.50557 0.54225 Alpha virt. eigenvalues -- 0.55703 0.55981 0.57928 0.61237 0.62062 Alpha virt. eigenvalues -- 0.64038 0.64996 0.67850 0.72219 0.74154 Alpha virt. eigenvalues -- 0.78757 0.80560 0.84667 0.86292 0.88315 Alpha virt. eigenvalues -- 0.88547 0.89234 0.90483 0.91759 0.93641 Alpha virt. eigenvalues -- 0.95247 0.96992 0.99367 1.02575 1.13148 Alpha virt. eigenvalues -- 1.15343 1.22136 1.24586 1.29309 1.42468 Alpha virt. eigenvalues -- 1.52143 1.55529 1.56364 1.63395 1.66356 Alpha virt. eigenvalues -- 1.73482 1.77640 1.82346 1.86831 1.91865 Alpha virt. eigenvalues -- 1.97187 2.03261 2.05910 2.07514 2.10046 Alpha virt. eigenvalues -- 2.10200 2.17882 2.19797 2.27052 2.27186 Alpha virt. eigenvalues -- 2.32430 2.33686 2.38875 2.52130 2.53149 Alpha virt. eigenvalues -- 2.59530 2.61005 2.77427 2.82978 2.87305 Alpha virt. eigenvalues -- 2.92582 4.14233 4.27746 4.31857 4.40364 Alpha virt. eigenvalues -- 4.43178 4.54718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096729 0.575960 -0.041918 -0.025193 -0.029008 0.108643 2 C 0.575960 4.717832 0.575869 -0.029032 -0.050057 -0.029097 3 C -0.041918 0.575869 5.096424 0.108952 -0.029121 -0.025139 4 C -0.025193 -0.029032 0.108952 5.096765 0.575729 -0.041918 5 C -0.029008 -0.050057 -0.029121 0.575729 4.717833 0.576100 6 C 0.108643 -0.029097 -0.025139 -0.041918 0.576100 5.096389 7 H 0.366570 -0.025956 0.005722 0.000257 0.000402 -0.008838 8 H -0.056190 0.380602 -0.056216 0.000430 -0.001400 0.000442 9 H 0.000431 -0.001400 0.000441 -0.056199 0.380602 -0.056207 10 H -0.014659 -0.001687 0.001416 -0.009739 -0.035306 0.372709 11 H -0.008882 0.000411 0.000257 0.005722 -0.025938 0.366587 12 H 0.372709 -0.035228 -0.009745 0.001401 -0.001671 -0.014657 13 H 0.005722 -0.025935 0.366584 -0.008909 0.000412 0.000257 14 H -0.009736 -0.035312 0.372698 -0.014699 -0.001687 0.001419 15 H 0.001403 -0.001670 -0.014697 0.372698 -0.035233 -0.009742 16 H 0.000257 0.000403 -0.008865 0.366568 -0.025953 0.005721 7 8 9 10 11 12 1 C 0.366570 -0.056190 0.000431 -0.014659 -0.008882 0.372709 2 C -0.025956 0.380602 -0.001400 -0.001687 0.000411 -0.035228 3 C 0.005722 -0.056216 0.000441 0.001416 0.000257 -0.009745 4 C 0.000257 0.000430 -0.056199 -0.009739 0.005722 0.001401 5 C 0.000402 -0.001400 0.380602 -0.035306 -0.025938 -0.001671 6 C -0.008838 0.000442 -0.056207 0.372709 0.366587 -0.014657 7 H 0.567362 -0.007532 0.000079 0.001116 -0.002166 -0.042045 8 H -0.007532 0.619649 -0.000457 -0.000072 0.000075 0.006180 9 H 0.000079 -0.000457 0.619649 0.006187 -0.007516 -0.000071 10 H 0.001116 -0.000072 0.006187 0.574900 -0.042040 -0.005131 11 H -0.002166 0.000075 -0.007516 -0.042040 0.567287 0.001108 12 H -0.042045 0.006180 -0.000071 -0.005131 0.001108 0.574735 13 H -0.000240 -0.007509 0.000075 -0.000011 -0.000002 -0.000054 14 H -0.000053 0.006187 -0.000072 -0.000227 -0.000011 0.005326 15 H -0.000011 -0.000072 0.006180 0.005326 -0.000054 -0.000225 16 H -0.000002 0.000079 -0.007525 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005722 -0.009736 0.001403 0.000257 2 C -0.025935 -0.035312 -0.001670 0.000403 3 C 0.366584 0.372698 -0.014697 -0.008865 4 C -0.008909 -0.014699 0.372698 0.366568 5 C 0.000412 -0.001687 -0.035233 -0.025953 6 C 0.000257 0.001419 -0.009742 0.005721 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007509 0.006187 -0.000072 0.000079 9 H 0.000075 -0.000072 0.006180 -0.007525 10 H -0.000011 -0.000227 0.005326 -0.000053 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005326 -0.000225 -0.000011 13 H 0.567286 -0.042031 0.001111 -0.002168 14 H -0.042031 0.574947 -0.005142 0.001120 15 H 0.001111 -0.005142 0.574781 -0.042035 16 H -0.002168 0.001120 -0.042035 0.567361 Mulliken charges: 1 1 C -0.342839 2 C -0.015703 3 C -0.342660 4 C -0.342832 5 C -0.015704 6 C -0.342667 7 H 0.145334 8 H 0.115805 9 H 0.115805 10 H 0.147271 11 H 0.145402 12 H 0.147379 13 H 0.145411 14 H 0.147274 15 H 0.147382 16 H 0.145342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050126 2 C 0.100102 3 C -0.049976 4 C -0.050107 5 C 0.100101 6 C -0.049994 APT charges: 1 1 C -0.861211 2 C -0.425773 3 C -0.860933 4 C -0.861327 5 C -0.425776 6 C -0.860820 7 H 0.495713 8 H 0.400358 9 H 0.400360 10 H 0.377505 11 H 0.496108 12 H 0.378221 13 H 0.496230 14 H 0.377396 15 H 0.378117 16 H 0.495832 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012723 2 C -0.025415 3 C 0.012692 4 C 0.012622 5 C -0.025416 6 C 0.012792 Electronic spatial extent (au): = 585.5336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0563 Tot= 0.0563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6485 YY= -35.5377 ZZ= -35.4707 XY= -0.0080 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7629 YY= 2.3479 ZZ= 2.4150 XY= -0.0080 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0004 ZZZ= 1.1663 XYY= 0.0000 XXY= 0.0034 XXZ= -2.1690 XZZ= 0.0000 YZZ= -0.0018 YYZ= -1.5961 XYZ= -0.0066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3638 YYYY= -311.9430 ZZZZ= -93.7951 XXXY= -0.0500 XXXZ= 0.0001 YYYX= 0.0158 YYYZ= 0.0005 ZZZX= 0.0000 ZZZY= -0.0010 XXYY= -115.8874 XXZZ= -75.5228 YYZZ= -68.7155 XXYZ= -0.0021 YYXZ= 0.0000 ZZXY= -0.0235 N-N= 2.288338241655D+02 E-N=-1.000087831414D+03 KE= 2.325255717813D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.731 -0.054 133.413 0.000 -0.018 79.726 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 -0.002427392 0.002128964 0.001241299 2 6 0.009614325 0.000000169 -0.002317768 3 6 -0.002503900 -0.002126481 0.001196040 4 6 0.002500313 -0.002127323 0.001212288 5 6 -0.009614434 -0.000006104 -0.002317655 6 6 0.002430587 0.002128757 0.001225661 7 1 0.002921279 0.008254948 0.003781969 8 1 0.000982251 -0.000017287 0.010214998 9 1 -0.000981924 0.000016419 0.010214796 10 1 -0.000724279 0.001030066 -0.008952371 11 1 -0.002896309 0.008264709 0.003770975 12 1 0.000738824 0.001036257 -0.008949904 13 1 0.002886767 -0.008258520 0.003780280 14 1 0.000750033 -0.001035167 -0.008946784 15 1 -0.000764381 -0.001041158 -0.008944392 16 1 -0.002911758 -0.008248247 0.003790568 ------------------------------------------------------------------- Cartesian Forces: Max 0.010214998 RMS 0.004884101 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012896911 RMS 0.003911300 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 --- -0.03076 0.00197 0.00563 0.00819 0.01037 Eigenvalues --- 0.01100 0.01242 0.01538 0.02302 0.02574 Eigenvalues --- 0.02677 0.02730 0.02812 0.02826 0.03105 Eigenvalues --- 0.04172 0.04584 0.05259 0.05328 0.05430 Eigenvalues --- 0.05974 0.06115 0.06819 0.07178 0.09799 Eigenvalues --- 0.12173 0.12378 0.17201 0.32741 0.33750 Eigenvalues --- 0.37598 0.37979 0.38533 0.38734 0.38798 Eigenvalues --- 0.38820 0.38843 0.39090 0.40208 0.42253 Eigenvalues --- 0.46038 0.54897 Eigenvectors required to have negative eigenvalues: R7 R2 D53 D34 D16 1 0.50996 -0.50951 -0.15712 0.15711 0.15706 D44 D40 D6 D24 D50 1 -0.15705 0.11690 -0.11689 -0.11637 0.11636 RFO step: Lambda0=4.931627566D-08 Lambda=-4.88267857D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02572038 RMS(Int)= 0.00011967 Iteration 2 RMS(Cart)= 0.00009817 RMS(Int)= 0.00005000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 0.01289 0.00000 0.02250 0.02250 2.63296 R2 4.04503 0.00534 0.00000 0.08629 0.08638 4.13141 R3 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 R4 2.02996 0.00899 0.00000 0.02283 0.02283 2.05279 R5 2.61053 0.01290 0.00000 0.02233 0.02233 2.63286 R6 2.03407 0.01024 0.00000 0.02637 0.02637 2.06044 R7 4.04378 0.00529 0.00000 0.08747 0.08757 4.13135 R8 2.02942 0.00944 0.00000 0.02368 0.02368 2.05310 R9 2.03002 0.00898 0.00000 0.02279 0.02279 2.05282 R10 2.61069 0.01289 0.00000 0.02228 0.02228 2.63297 R11 2.02999 0.00899 0.00000 0.02280 0.02281 2.05279 R12 2.02945 0.00944 0.00000 0.02367 0.02367 2.05312 R13 2.61030 0.01289 0.00000 0.02255 0.02255 2.63285 R14 2.03407 0.01024 0.00000 0.02637 0.02637 2.06045 R15 2.03000 0.00899 0.00000 0.02281 0.02281 2.05281 R16 2.02941 0.00944 0.00000 0.02369 0.02369 2.05310 R17 4.14361 0.00117 0.00000 0.03954 0.03944 4.18305 R18 4.14239 0.00117 0.00000 0.04035 0.04025 4.18264 A1 1.80434 0.00073 0.00000 0.00569 0.00561 1.80995 A2 2.08787 -0.00008 0.00000 0.00022 0.00011 2.08798 A3 2.07498 0.00007 0.00000 -0.00008 -0.00008 2.07490 A4 1.76350 0.00089 0.00000 0.01561 0.01557 1.77907 A5 1.59468 -0.00114 0.00000 -0.01170 -0.01162 1.58306 A6 2.00186 -0.00029 0.00000 -0.00563 -0.00559 1.99627 A7 2.12353 0.00032 0.00000 0.00720 0.00715 2.13067 A8 2.05024 -0.00033 0.00000 -0.00515 -0.00514 2.04510 A9 2.05022 -0.00033 0.00000 -0.00511 -0.00510 2.04512 A10 1.80417 0.00074 0.00000 0.00571 0.00562 1.80980 A11 2.08855 -0.00008 0.00000 0.00000 -0.00009 2.08846 A12 2.07419 0.00007 0.00000 0.00026 0.00025 2.07444 A13 1.76311 0.00088 0.00000 0.01532 0.01528 1.77839 A14 1.59548 -0.00112 0.00000 -0.01197 -0.01188 1.58360 A15 2.00182 -0.00029 0.00000 -0.00547 -0.00542 1.99639 A16 1.80457 0.00073 0.00000 0.00548 0.00539 1.80996 A17 1.59469 -0.00112 0.00000 -0.01179 -0.01171 1.58298 A18 1.76393 0.00088 0.00000 0.01526 0.01522 1.77915 A19 2.07473 0.00008 0.00000 0.00016 0.00015 2.07488 A20 2.08789 -0.00009 0.00000 0.00021 0.00011 2.08800 A21 2.00173 -0.00029 0.00000 -0.00551 -0.00547 1.99626 A22 2.12353 0.00032 0.00000 0.00719 0.00715 2.13068 A23 2.05023 -0.00033 0.00000 -0.00513 -0.00513 2.04510 A24 2.05023 -0.00033 0.00000 -0.00512 -0.00511 2.04512 A25 1.80395 0.00073 0.00000 0.00593 0.00584 1.80978 A26 1.59548 -0.00113 0.00000 -0.01188 -0.01179 1.58368 A27 1.76268 0.00089 0.00000 0.01567 0.01563 1.77832 A28 2.07445 0.00007 0.00000 0.00002 0.00002 2.07446 A29 2.08852 -0.00007 0.00000 0.00002 -0.00008 2.08844 A30 2.00195 -0.00029 0.00000 -0.00559 -0.00554 1.99640 A31 1.54611 0.00113 0.00000 0.01188 0.01179 1.55790 A32 1.54691 0.00113 0.00000 0.01170 0.01162 1.55853 A33 1.54610 0.00112 0.00000 0.01197 0.01188 1.55799 A34 1.54690 0.00112 0.00000 0.01180 0.01172 1.55862 D1 1.12890 -0.00171 0.00000 -0.01543 -0.01543 1.11347 D2 -1.64058 -0.00062 0.00000 -0.00500 -0.00498 -1.64555 D3 3.06983 -0.00013 0.00000 0.00810 0.00807 3.07790 D4 0.30036 0.00097 0.00000 0.01853 0.01852 0.31888 D5 -0.60187 -0.00082 0.00000 -0.00490 -0.00493 -0.60680 D6 2.91184 0.00027 0.00000 0.00553 0.00552 2.91736 D7 0.00354 -0.00001 0.00000 -0.00091 -0.00091 0.00263 D8 -2.09324 0.00012 0.00000 0.00152 0.00154 -2.09170 D9 2.17393 0.00057 0.00000 0.00807 0.00816 2.18209 D10 -2.16664 -0.00059 0.00000 -0.01000 -0.01009 -2.17673 D11 2.01977 -0.00046 0.00000 -0.00757 -0.00764 2.01213 D12 0.00375 -0.00001 0.00000 -0.00103 -0.00102 0.00273 D13 2.10070 -0.00014 0.00000 -0.00342 -0.00345 2.09726 D14 0.00393 -0.00001 0.00000 -0.00100 -0.00100 0.00293 D15 -2.01209 0.00044 0.00000 0.00555 0.00562 -2.00647 D16 1.85014 0.00019 0.00000 0.00026 0.00022 1.85036 D17 -0.00192 0.00000 0.00000 0.00049 0.00049 -0.00144 D18 -1.79642 -0.00041 0.00000 -0.01050 -0.01055 -1.80697 D19 -1.13235 0.00171 0.00000 0.01640 0.01638 -1.11597 D20 -3.07301 0.00014 0.00000 -0.00670 -0.00667 -3.07967 D21 0.59901 0.00084 0.00000 0.00566 0.00569 0.60470 D22 1.63713 0.00062 0.00000 0.00596 0.00592 1.64305 D23 -0.30353 -0.00096 0.00000 -0.01714 -0.01713 -0.32065 D24 -2.91469 -0.00025 0.00000 -0.00478 -0.00477 -2.91946 D25 0.00355 -0.00001 0.00000 -0.00091 -0.00091 0.00263 D26 2.10049 -0.00014 0.00000 -0.00325 -0.00327 2.09722 D27 -2.16693 -0.00058 0.00000 -0.00977 -0.00986 -2.17679 D28 2.17425 0.00056 0.00000 0.00782 0.00791 2.18216 D29 -2.01199 0.00044 0.00000 0.00548 0.00555 -2.00644 D30 0.00377 -0.00001 0.00000 -0.00104 -0.00103 0.00274 D31 -2.09300 0.00011 0.00000 0.00133 0.00135 -2.09165 D32 0.00395 -0.00001 0.00000 -0.00101 -0.00100 0.00294 D33 2.01971 -0.00046 0.00000 -0.00753 -0.00759 2.01212 D34 -1.85412 -0.00022 0.00000 0.00078 0.00083 -1.85330 D35 -0.00193 0.00000 0.00000 0.00049 0.00049 -0.00144 D36 1.79251 0.00040 0.00000 0.01105 0.01109 1.80361 D37 1.12901 -0.00171 0.00000 -0.01554 -0.01553 1.11347 D38 -1.64047 -0.00061 0.00000 -0.00510 -0.00508 -1.64555 D39 -0.60183 -0.00083 0.00000 -0.00484 -0.00487 -0.60670 D40 2.91188 0.00026 0.00000 0.00559 0.00558 2.91746 D41 3.07064 -0.00013 0.00000 0.00741 0.00738 3.07802 D42 0.30116 0.00096 0.00000 0.01785 0.01783 0.31899 D43 -0.00193 0.00000 0.00000 0.00049 0.00049 -0.00144 D44 1.85035 0.00021 0.00000 0.00001 -0.00003 1.85032 D45 -1.79689 -0.00041 0.00000 -0.01008 -0.01013 -1.80702 D46 -1.13223 0.00171 0.00000 0.01628 0.01627 -1.11596 D47 0.59907 0.00082 0.00000 0.00571 0.00574 0.60481 D48 -3.07218 0.00013 0.00000 -0.00740 -0.00737 -3.07955 D49 1.63725 0.00062 0.00000 0.00584 0.00581 1.64306 D50 -2.91463 -0.00027 0.00000 -0.00473 -0.00472 -2.91935 D51 -0.30270 -0.00096 0.00000 -0.01785 -0.01783 -0.32053 D52 -0.00192 0.00000 0.00000 0.00049 0.00049 -0.00144 D53 -1.85389 -0.00020 0.00000 0.00052 0.00056 -1.85333 D54 1.79206 0.00040 0.00000 0.01146 0.01151 1.80357 D55 0.00384 -0.00001 0.00000 -0.00093 -0.00094 0.00290 D56 0.00385 -0.00001 0.00000 -0.00094 -0.00095 0.00291 Item Value Threshold Converged? Maximum Force 0.012897 0.000450 NO RMS Force 0.003911 0.000300 NO Maximum Displacement 0.080214 0.001800 NO RMS Displacement 0.025729 0.001200 NO Predicted change in Energy=-2.520405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095232 1.217651 -0.175374 2 6 0 1.423050 -0.002604 0.411830 3 6 0 1.090998 -1.220444 -0.177871 4 6 0 -1.095215 -1.217637 -0.175409 5 6 0 -1.423051 0.002603 0.411828 6 6 0 -1.091015 1.220460 -0.177835 7 1 0 1.320486 2.143079 0.347360 8 1 0 1.610185 -0.004029 1.485990 9 1 0 -1.610188 0.003999 1.485988 10 1 0 -1.103694 1.299165 -1.261209 11 1 0 -1.314256 2.148024 0.341944 12 1 0 1.109879 1.299498 -1.258477 13 1 0 1.314320 -2.148044 0.341810 14 1 0 1.103585 -1.299066 -1.261252 15 1 0 -1.109771 -1.299410 -1.258519 16 1 0 -1.320550 -2.143097 0.347236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393304 0.000000 3 C 2.438100 1.393248 0.000000 4 C 3.275467 2.857063 2.186215 0.000000 5 C 2.857078 2.846105 2.857276 1.393309 0.000000 6 C 2.186250 2.857291 3.274018 2.438102 1.393243 7 H 1.086466 2.149099 3.412011 4.171727 3.480343 8 H 2.125514 1.090340 2.125477 3.398864 3.217823 9 H 3.398879 3.217824 3.400602 2.125519 1.090341 10 H 2.453764 3.298196 3.512652 2.741045 2.140587 11 H 2.634169 3.481799 4.171574 3.412229 2.149314 12 H 1.086289 2.140904 2.741929 3.517306 3.299635 13 H 3.412240 2.149334 1.086454 2.634204 3.481865 14 H 2.740997 2.140578 1.086304 2.453652 3.298094 15 H 3.517220 3.299538 2.453043 1.086290 2.140897 16 H 4.171780 3.480405 2.634879 1.086466 2.149117 6 7 8 9 10 6 C 0.000000 7 H 2.634842 0.000000 8 H 3.400613 2.447545 0.000000 9 H 2.125471 3.802760 3.220384 0.000000 10 H 1.086303 3.029246 4.075605 3.079137 0.000000 11 H 1.086454 2.634752 3.806906 2.448113 1.826197 12 H 2.453155 1.826115 3.079219 4.075436 2.213575 13 H 4.171629 4.291130 2.448159 3.806991 4.505520 14 H 3.512559 3.805659 3.079140 4.075521 3.409235 15 H 2.741892 4.509515 4.075353 3.079222 2.598584 16 H 3.412023 5.034518 3.802838 2.447584 3.805691 11 12 13 14 15 11 H 0.000000 12 H 3.026182 0.000000 13 H 5.036428 3.806344 0.000000 14 H 4.505399 2.598573 1.826193 0.000000 15 H 3.806323 3.417773 3.026128 2.213358 0.000000 16 H 4.291128 4.509629 2.634880 3.029200 1.826111 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 1.094965 -1.217885 0.175676 2 6 0 1.423051 0.002298 -0.411528 3 6 0 1.091265 1.220211 0.178172 4 6 0 -1.094947 1.217884 0.175711 5 6 0 -1.423051 -0.002285 -0.411526 6 6 0 -1.091283 -1.220215 0.178137 7 1 0 1.320016 -2.143362 -0.347059 8 1 0 1.610186 0.003683 -1.485688 9 1 0 -1.610189 -0.003640 -1.485686 10 1 0 -1.103979 -1.298917 1.261510 11 1 0 -1.314727 -2.147730 -0.341642 12 1 0 1.109595 -1.299735 1.258779 13 1 0 1.314791 2.147762 -0.341508 14 1 0 1.103870 1.298830 1.261554 15 1 0 -1.109486 1.299660 1.258821 16 1 0 -1.320080 2.143392 -0.346934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493332 3.6096547 2.2991339 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 225.7146383184 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: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000000 0.000113 Ang= -0.01 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) = -234.543053605 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -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 0.000276782 0.000040882 0.000250583 2 6 0.000844891 0.000004917 -0.000447129 3 6 0.000279011 -0.000037414 0.000242115 4 6 -0.000277013 -0.000038140 0.000246142 5 6 -0.000844946 -0.000009973 -0.000447037 6 6 -0.000278849 0.000040298 0.000246612 7 1 0.000284818 0.000379191 0.000097015 8 1 -0.000037866 -0.000002007 0.000525296 9 1 0.000037965 0.000001309 0.000525287 10 1 -0.000181774 0.000066284 -0.000389752 11 1 -0.000282960 0.000372331 0.000109969 12 1 0.000178937 0.000041450 -0.000391331 13 1 0.000279927 -0.000371463 0.000112426 14 1 0.000187746 -0.000067189 -0.000388944 15 1 -0.000184870 -0.000042127 -0.000390529 16 1 -0.000281800 -0.000378349 0.000099277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844946 RMS 0.000310328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000875053 RMS 0.000222062 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 --- -0.03076 0.00197 0.00563 0.00815 0.01046 Eigenvalues --- 0.01100 0.01242 0.01539 0.02302 0.02574 Eigenvalues --- 0.02676 0.02736 0.02812 0.02825 0.03105 Eigenvalues --- 0.04172 0.04584 0.05258 0.05328 0.05415 Eigenvalues --- 0.05973 0.06091 0.06818 0.06965 0.09798 Eigenvalues --- 0.12172 0.12377 0.17165 0.32740 0.33749 Eigenvalues --- 0.37598 0.37850 0.38531 0.38734 0.38798 Eigenvalues --- 0.38810 0.38820 0.38881 0.40207 0.42248 Eigenvalues --- 0.46035 0.54616 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D53 D44 1 0.51176 -0.51144 0.15639 -0.15639 -0.15635 D16 D40 D6 D24 D50 1 0.15634 0.11684 -0.11682 -0.11631 0.11629 RFO step: Lambda0=1.246778202D-11 Lambda=-6.60131995D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00522165 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 0.00052 0.00000 0.00013 0.00013 2.63309 R2 4.13141 0.00088 0.00000 0.03078 0.03078 4.16219 R3 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R4 2.05279 0.00039 0.00000 0.00113 0.00113 2.05392 R5 2.63286 0.00052 0.00000 0.00021 0.00020 2.63306 R6 2.06044 0.00051 0.00000 0.00153 0.00153 2.06198 R7 4.13135 0.00087 0.00000 0.03082 0.03082 4.16217 R8 2.05310 0.00043 0.00000 0.00108 0.00108 2.05418 R9 2.05282 0.00039 0.00000 0.00110 0.00110 2.05392 R10 2.63297 0.00052 0.00000 0.00012 0.00012 2.63309 R11 2.05279 0.00039 0.00000 0.00113 0.00113 2.05392 R12 2.05312 0.00043 0.00000 0.00106 0.00106 2.05419 R13 2.63285 0.00052 0.00000 0.00022 0.00021 2.63306 R14 2.06045 0.00051 0.00000 0.00153 0.00153 2.06198 R15 2.05281 0.00039 0.00000 0.00110 0.00110 2.05392 R16 2.05310 0.00043 0.00000 0.00108 0.00108 2.05418 R17 4.18305 0.00027 0.00000 0.01929 0.01929 4.20234 R18 4.18264 0.00027 0.00000 0.01963 0.01963 4.20227 A1 1.80995 0.00010 0.00000 -0.00288 -0.00288 1.80707 A2 2.08798 -0.00002 0.00000 0.00136 0.00135 2.08933 A3 2.07490 0.00000 0.00000 0.00071 0.00070 2.07560 A4 1.77907 0.00014 0.00000 0.00042 0.00042 1.77950 A5 1.58306 -0.00015 0.00000 -0.00255 -0.00255 1.58051 A6 1.99627 -0.00002 0.00000 0.00052 0.00052 1.99679 A7 2.13067 0.00001 0.00000 0.00289 0.00289 2.13357 A8 2.04510 -0.00003 0.00000 -0.00060 -0.00061 2.04449 A9 2.04512 -0.00003 0.00000 -0.00062 -0.00063 2.04449 A10 1.80980 0.00010 0.00000 -0.00273 -0.00273 1.80706 A11 2.08846 -0.00003 0.00000 0.00093 0.00093 2.08939 A12 2.07444 0.00000 0.00000 0.00112 0.00111 2.07555 A13 1.77839 0.00013 0.00000 0.00093 0.00094 1.77933 A14 1.58360 -0.00015 0.00000 -0.00299 -0.00298 1.58062 A15 1.99639 -0.00002 0.00000 0.00043 0.00043 1.99683 A16 1.80996 0.00010 0.00000 -0.00289 -0.00288 1.80708 A17 1.58298 -0.00015 0.00000 -0.00247 -0.00248 1.58050 A18 1.77915 0.00013 0.00000 0.00036 0.00036 1.77951 A19 2.07488 0.00000 0.00000 0.00073 0.00072 2.07560 A20 2.08800 -0.00003 0.00000 0.00134 0.00133 2.08933 A21 1.99626 -0.00002 0.00000 0.00053 0.00053 1.99679 A22 2.13068 0.00001 0.00000 0.00289 0.00289 2.13357 A23 2.04510 -0.00003 0.00000 -0.00060 -0.00061 2.04449 A24 2.04512 -0.00003 0.00000 -0.00062 -0.00062 2.04449 A25 1.80978 0.00010 0.00000 -0.00273 -0.00273 1.80706 A26 1.58368 -0.00015 0.00000 -0.00306 -0.00306 1.58063 A27 1.77832 0.00014 0.00000 0.00100 0.00100 1.77932 A28 2.07446 0.00000 0.00000 0.00110 0.00109 2.07555 A29 2.08844 -0.00002 0.00000 0.00095 0.00095 2.08939 A30 1.99640 -0.00002 0.00000 0.00043 0.00043 1.99683 A31 1.55790 0.00015 0.00000 0.00307 0.00306 1.56097 A32 1.55853 0.00015 0.00000 0.00255 0.00255 1.56108 A33 1.55799 0.00015 0.00000 0.00299 0.00299 1.56098 A34 1.55862 0.00015 0.00000 0.00248 0.00248 1.56109 D1 1.11347 -0.00021 0.00000 0.00534 0.00534 1.11881 D2 -1.64555 -0.00008 0.00000 0.00060 0.00060 -1.64495 D3 3.07790 0.00002 0.00000 0.00448 0.00448 3.08238 D4 0.31888 0.00015 0.00000 -0.00026 -0.00026 0.31862 D5 -0.60680 -0.00009 0.00000 0.00985 0.00985 -0.59696 D6 2.91736 0.00005 0.00000 0.00511 0.00511 2.92247 D7 0.00263 -0.00001 0.00000 -0.00215 -0.00215 0.00048 D8 -2.09170 0.00002 0.00000 -0.00198 -0.00199 -2.09369 D9 2.18209 0.00007 0.00000 -0.00181 -0.00181 2.18028 D10 -2.17673 -0.00008 0.00000 -0.00262 -0.00262 -2.17935 D11 2.01213 -0.00005 0.00000 -0.00245 -0.00245 2.00967 D12 0.00273 0.00000 0.00000 -0.00227 -0.00227 0.00045 D13 2.09726 -0.00003 0.00000 -0.00259 -0.00259 2.09467 D14 0.00293 -0.00001 0.00000 -0.00243 -0.00243 0.00050 D15 -2.00647 0.00004 0.00000 -0.00225 -0.00225 -2.00871 D16 1.85036 0.00003 0.00000 -0.00348 -0.00348 1.84688 D17 -0.00144 0.00000 0.00000 0.00120 0.00119 -0.00025 D18 -1.80697 -0.00008 0.00000 0.00186 0.00186 -1.80512 D19 -1.11597 0.00021 0.00000 -0.00330 -0.00330 -1.11926 D20 -3.07967 -0.00001 0.00000 -0.00297 -0.00297 -3.08265 D21 0.60470 0.00009 0.00000 -0.00810 -0.00810 0.59660 D22 1.64305 0.00008 0.00000 0.00145 0.00145 1.64450 D23 -0.32065 -0.00015 0.00000 0.00177 0.00177 -0.31888 D24 -2.91946 -0.00004 0.00000 -0.00336 -0.00336 -2.92282 D25 0.00263 -0.00001 0.00000 -0.00215 -0.00216 0.00048 D26 2.09722 -0.00003 0.00000 -0.00256 -0.00256 2.09466 D27 -2.17679 -0.00008 0.00000 -0.00257 -0.00257 -2.17936 D28 2.18216 0.00007 0.00000 -0.00187 -0.00187 2.18029 D29 -2.00644 0.00004 0.00000 -0.00228 -0.00228 -2.00871 D30 0.00274 0.00000 0.00000 -0.00228 -0.00228 0.00045 D31 -2.09165 0.00002 0.00000 -0.00203 -0.00204 -2.09368 D32 0.00294 -0.00001 0.00000 -0.00244 -0.00244 0.00050 D33 2.01212 -0.00005 0.00000 -0.00244 -0.00245 2.00967 D34 -1.85330 -0.00002 0.00000 0.00589 0.00589 -1.84741 D35 -0.00144 0.00000 0.00000 0.00120 0.00120 -0.00025 D36 1.80361 0.00008 0.00000 0.00089 0.00088 1.80449 D37 1.11347 -0.00021 0.00000 0.00534 0.00534 1.11881 D38 -1.64555 -0.00007 0.00000 0.00060 0.00060 -1.64495 D39 -0.60670 -0.00009 0.00000 0.00976 0.00976 -0.59694 D40 2.91746 0.00004 0.00000 0.00502 0.00502 2.92248 D41 3.07802 0.00002 0.00000 0.00438 0.00438 3.08240 D42 0.31899 0.00015 0.00000 -0.00036 -0.00036 0.31864 D43 -0.00144 0.00000 0.00000 0.00120 0.00120 -0.00025 D44 1.85032 0.00003 0.00000 -0.00344 -0.00344 1.84688 D45 -1.80702 -0.00007 0.00000 0.00190 0.00190 -1.80512 D46 -1.11596 0.00021 0.00000 -0.00330 -0.00330 -1.11926 D47 0.60481 0.00009 0.00000 -0.00820 -0.00820 0.59661 D48 -3.07955 -0.00002 0.00000 -0.00308 -0.00308 -3.08263 D49 1.64306 0.00008 0.00000 0.00144 0.00144 1.64450 D50 -2.91935 -0.00004 0.00000 -0.00346 -0.00346 -2.92281 D51 -0.32053 -0.00015 0.00000 0.00166 0.00166 -0.31886 D52 -0.00144 0.00000 0.00000 0.00120 0.00119 -0.00025 D53 -1.85333 -0.00002 0.00000 0.00592 0.00592 -1.84741 D54 1.80357 0.00008 0.00000 0.00092 0.00092 1.80449 D55 0.00290 0.00000 0.00000 -0.00239 -0.00240 0.00050 D56 0.00291 0.00000 0.00000 -0.00240 -0.00241 0.00050 Item Value Threshold Converged? Maximum Force 0.000875 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.017611 0.001800 NO RMS Displacement 0.005224 0.001200 NO Predicted change in Energy=-3.312434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103259 1.218410 -0.176392 2 6 0 1.427419 -0.002353 0.411947 3 6 0 1.099268 -1.221789 -0.176893 4 6 0 -1.103253 -1.218385 -0.176447 5 6 0 -1.427420 0.002348 0.411948 6 6 0 -1.099275 1.221814 -0.176836 7 1 0 1.329805 2.144847 0.345169 8 1 0 1.613663 -0.002882 1.487085 9 1 0 -1.613663 0.002826 1.487086 10 1 0 -1.109617 1.301830 -1.260724 11 1 0 -1.322978 2.149216 0.344231 12 1 0 1.114163 1.298940 -1.260236 13 1 0 1.322982 -2.149217 0.344123 14 1 0 1.109598 -1.301751 -1.260785 15 1 0 -1.114145 -1.298859 -1.260295 16 1 0 -1.329810 -2.144847 0.345061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393372 0.000000 3 C 2.440202 1.393356 0.000000 4 C 3.287349 2.868666 2.202524 0.000000 5 C 2.868673 2.854843 2.868693 1.393371 0.000000 6 C 2.202537 2.868699 3.287064 2.440202 1.393356 7 H 1.087030 2.150454 3.414664 4.183680 3.492427 8 H 2.125846 1.091150 2.125832 3.409753 3.225544 9 H 3.409761 3.225544 3.410060 2.125846 1.091150 10 H 2.465675 3.306852 3.524559 2.743570 2.141841 11 H 2.650297 3.492638 4.183602 3.414692 2.150473 12 H 1.086886 2.141888 2.743707 3.525401 3.307112 13 H 3.414693 2.150473 1.087027 2.650294 3.492641 14 H 2.743567 2.141840 1.086886 2.465653 3.306837 15 H 3.525389 3.307094 2.465542 1.086886 2.141887 16 H 4.183687 3.492431 2.650452 1.087029 2.150454 6 7 8 9 10 6 C 0.000000 7 H 2.650455 0.000000 8 H 3.410066 2.448936 0.000000 9 H 2.125832 3.815263 3.227331 0.000000 10 H 1.086887 3.039794 4.082766 3.080898 0.000000 11 H 1.087028 2.652787 3.815954 2.449001 1.827421 12 H 2.465565 1.827398 3.080911 4.082735 2.223782 13 H 4.183608 4.294069 2.449002 3.815958 4.516945 14 H 3.524549 3.808755 3.080898 4.082753 3.421045 15 H 2.743702 4.517689 4.082718 3.080911 2.600693 16 H 3.414664 5.047279 3.815268 2.448938 3.808755 11 12 13 14 15 11 H 0.000000 12 H 3.039234 0.000000 13 H 5.047537 3.808852 0.000000 14 H 4.516932 2.600695 1.827419 0.000000 15 H 3.808850 3.422560 3.039219 2.223744 0.000000 16 H 4.294069 4.517705 2.652796 3.039781 1.827396 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 1.101644 -1.219863 0.176711 2 6 0 1.427422 0.000470 -0.411628 3 6 0 1.100887 1.220340 0.177212 4 6 0 -1.101637 1.219854 0.176766 5 6 0 -1.427422 -0.000449 -0.411629 6 6 0 -1.100893 -1.220348 0.177155 7 1 0 1.326962 -2.146599 -0.344850 8 1 0 1.613666 0.000752 -1.486766 9 1 0 -1.613665 -0.000680 -1.486767 10 1 0 -1.111341 -1.300350 1.261043 11 1 0 -1.325825 -2.147453 -0.343912 12 1 0 1.112441 -1.300407 1.260555 13 1 0 1.325829 2.147470 -0.343804 14 1 0 1.111322 1.300288 1.261104 15 1 0 -1.112422 1.300343 1.260614 16 1 0 -1.326967 2.146616 -0.344742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424707 3.5754960 2.2837435 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 225.2405196428 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: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000554 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543091701 A.U. after 9 cycles NFock= 9 Conv=0.16D-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 0.000097116 -0.000016658 0.000003456 2 6 0.000124811 0.000006140 -0.000005895 3 6 0.000094988 0.000010075 0.000006546 4 6 -0.000096586 0.000015481 0.000002552 5 6 -0.000124766 -0.000003878 -0.000005888 6 6 -0.000095530 -0.000011077 0.000007371 7 1 0.000029379 -0.000022751 -0.000015192 8 1 -0.000008645 0.000000034 -0.000013053 9 1 0.000008615 0.000000009 -0.000013071 10 1 -0.000029541 0.000002487 0.000019438 11 1 -0.000030841 -0.000023126 -0.000015170 12 1 0.000028503 -0.000001791 0.000019746 13 1 0.000030472 0.000023016 -0.000014886 14 1 0.000030541 -0.000002431 0.000019315 15 1 -0.000029577 0.000001826 0.000019644 16 1 -0.000028939 0.000022645 -0.000014914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124811 RMS 0.000041115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168378 RMS 0.000029809 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 --- -0.03076 0.00202 0.00563 0.00749 0.01044 Eigenvalues --- 0.01100 0.01242 0.01540 0.02302 0.02574 Eigenvalues --- 0.02676 0.02709 0.02812 0.02825 0.03104 Eigenvalues --- 0.04172 0.04584 0.05258 0.05328 0.05363 Eigenvalues --- 0.05973 0.06029 0.06720 0.06819 0.09798 Eigenvalues --- 0.12173 0.12377 0.17085 0.32739 0.33748 Eigenvalues --- 0.37598 0.37855 0.38529 0.38734 0.38798 Eigenvalues --- 0.38812 0.38820 0.38883 0.40207 0.42248 Eigenvalues --- 0.46034 0.54616 Eigenvectors required to have negative eigenvalues: R7 R2 D53 D16 D34 1 0.51152 -0.51136 -0.15662 0.15659 0.15659 D44 D6 D40 D24 D50 1 -0.15658 -0.11702 0.11701 -0.11648 0.11648 RFO step: Lambda0=6.472447578D-12 Lambda=-2.62771949D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122800 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00002 0.00000 -0.00026 -0.00026 2.63283 R2 4.16219 0.00017 0.00000 0.00769 0.00769 4.16988 R3 2.05419 -0.00002 0.00000 -0.00008 -0.00008 2.05411 R4 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R5 2.63306 -0.00002 0.00000 -0.00023 -0.00023 2.63283 R6 2.06198 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16217 0.00017 0.00000 0.00771 0.00771 4.16988 R8 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R9 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R10 2.63309 -0.00002 0.00000 -0.00026 -0.00026 2.63283 R11 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R12 2.05419 -0.00002 0.00000 -0.00008 -0.00008 2.05411 R13 2.63306 -0.00002 0.00000 -0.00023 -0.00023 2.63283 R14 2.06198 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R16 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R17 4.20234 0.00005 0.00000 0.00405 0.00405 4.20638 R18 4.20227 0.00005 0.00000 0.00412 0.00412 4.20638 A1 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A2 2.08933 -0.00002 0.00000 0.00025 0.00025 2.08958 A3 2.07560 0.00000 0.00000 0.00027 0.00027 2.07588 A4 1.77950 0.00002 0.00000 -0.00007 -0.00007 1.77943 A5 1.58051 -0.00003 0.00000 -0.00083 -0.00083 1.57968 A6 1.99679 0.00000 0.00000 0.00032 0.00032 1.99711 A7 2.13357 -0.00005 0.00000 0.00045 0.00045 2.13402 A8 2.04449 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A10 1.80706 0.00003 0.00000 -0.00072 -0.00072 1.80634 A11 2.08939 -0.00001 0.00000 0.00019 0.00019 2.08958 A12 2.07555 0.00000 0.00000 0.00033 0.00033 2.07588 A13 1.77933 0.00002 0.00000 0.00010 0.00010 1.77942 A14 1.58062 -0.00003 0.00000 -0.00093 -0.00093 1.57968 A15 1.99683 0.00000 0.00000 0.00028 0.00028 1.99711 A16 1.80708 0.00003 0.00000 -0.00073 -0.00073 1.80634 A17 1.58050 -0.00003 0.00000 -0.00082 -0.00082 1.57968 A18 1.77951 0.00002 0.00000 -0.00008 -0.00008 1.77943 A19 2.07560 0.00000 0.00000 0.00027 0.00027 2.07588 A20 2.08933 -0.00002 0.00000 0.00025 0.00025 2.08958 A21 1.99679 0.00000 0.00000 0.00032 0.00032 1.99711 A22 2.13357 -0.00005 0.00000 0.00045 0.00045 2.13402 A23 2.04449 0.00002 0.00000 0.00008 0.00008 2.04458 A24 2.04449 0.00002 0.00000 0.00008 0.00008 2.04458 A25 1.80706 0.00003 0.00000 -0.00071 -0.00071 1.80634 A26 1.58063 -0.00003 0.00000 -0.00094 -0.00094 1.57968 A27 1.77932 0.00002 0.00000 0.00011 0.00011 1.77943 A28 2.07555 0.00000 0.00000 0.00033 0.00033 2.07588 A29 2.08939 -0.00001 0.00000 0.00019 0.00019 2.08958 A30 1.99683 0.00000 0.00000 0.00028 0.00028 1.99711 A31 1.56097 0.00003 0.00000 0.00094 0.00094 1.56191 A32 1.56108 0.00003 0.00000 0.00083 0.00083 1.56191 A33 1.56098 0.00003 0.00000 0.00093 0.00093 1.56191 A34 1.56109 0.00003 0.00000 0.00082 0.00082 1.56191 D1 1.11881 -0.00003 0.00000 0.00152 0.00152 1.12033 D2 -1.64495 -0.00002 0.00000 -0.00036 -0.00036 -1.64531 D3 3.08238 0.00001 0.00000 0.00103 0.00103 3.08341 D4 0.31862 0.00002 0.00000 -0.00084 -0.00084 0.31777 D5 -0.59696 -0.00002 0.00000 0.00285 0.00285 -0.59411 D6 2.92247 0.00000 0.00000 0.00097 0.00097 2.92344 D7 0.00048 0.00000 0.00000 -0.00049 -0.00049 -0.00001 D8 -2.09369 0.00000 0.00000 -0.00046 -0.00046 -2.09414 D9 2.18028 0.00000 0.00000 -0.00053 -0.00053 2.17975 D10 -2.17935 -0.00001 0.00000 -0.00042 -0.00042 -2.17977 D11 2.00967 0.00000 0.00000 -0.00039 -0.00039 2.00928 D12 0.00045 0.00000 0.00000 -0.00047 -0.00047 -0.00001 D13 2.09467 0.00000 0.00000 -0.00055 -0.00055 2.09412 D14 0.00050 0.00000 0.00000 -0.00052 -0.00052 -0.00001 D15 -2.00871 0.00000 0.00000 -0.00059 -0.00059 -2.00931 D16 1.84688 0.00002 0.00000 -0.00102 -0.00102 1.84585 D17 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00001 D18 -1.80512 -0.00001 0.00000 0.00068 0.00068 -1.80444 D19 -1.11926 0.00003 0.00000 -0.00105 -0.00105 -1.12032 D20 -3.08265 -0.00001 0.00000 -0.00075 -0.00075 -3.08340 D21 0.59660 0.00002 0.00000 -0.00248 -0.00248 0.59412 D22 1.64450 0.00002 0.00000 0.00082 0.00082 1.64532 D23 -0.31888 -0.00002 0.00000 0.00112 0.00112 -0.31776 D24 -2.92282 0.00000 0.00000 -0.00060 -0.00060 -2.92343 D25 0.00048 0.00000 0.00000 -0.00049 -0.00049 -0.00001 D26 2.09466 0.00000 0.00000 -0.00054 -0.00054 2.09412 D27 -2.17936 -0.00001 0.00000 -0.00042 -0.00042 -2.17977 D28 2.18029 0.00000 0.00000 -0.00054 -0.00054 2.17975 D29 -2.00871 0.00000 0.00000 -0.00059 -0.00059 -2.00931 D30 0.00045 0.00000 0.00000 -0.00047 -0.00047 -0.00001 D31 -2.09368 0.00000 0.00000 -0.00046 -0.00046 -2.09414 D32 0.00050 0.00000 0.00000 -0.00052 -0.00052 -0.00001 D33 2.00967 0.00000 0.00000 -0.00039 -0.00039 2.00928 D34 -1.84741 -0.00001 0.00000 0.00157 0.00157 -1.84584 D35 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00001 D36 1.80449 0.00001 0.00000 -0.00005 -0.00005 1.80445 D37 1.11881 -0.00003 0.00000 0.00152 0.00152 1.12033 D38 -1.64495 -0.00002 0.00000 -0.00036 -0.00036 -1.64531 D39 -0.59694 -0.00002 0.00000 0.00283 0.00284 -0.59411 D40 2.92248 0.00000 0.00000 0.00096 0.00096 2.92344 D41 3.08240 0.00001 0.00000 0.00101 0.00101 3.08341 D42 0.31864 0.00002 0.00000 -0.00086 -0.00086 0.31777 D43 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00001 D44 1.84688 0.00002 0.00000 -0.00102 -0.00102 1.84585 D45 -1.80512 -0.00001 0.00000 0.00069 0.00069 -1.80444 D46 -1.11926 0.00003 0.00000 -0.00105 -0.00105 -1.12032 D47 0.59661 0.00002 0.00000 -0.00249 -0.00249 0.59412 D48 -3.08263 -0.00001 0.00000 -0.00077 -0.00077 -3.08340 D49 1.64450 0.00002 0.00000 0.00082 0.00082 1.64532 D50 -2.92281 0.00000 0.00000 -0.00062 -0.00062 -2.92343 D51 -0.31886 -0.00002 0.00000 0.00110 0.00110 -0.31776 D52 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00001 D53 -1.84741 -0.00001 0.00000 0.00157 0.00157 -1.84584 D54 1.80449 0.00001 0.00000 -0.00004 -0.00004 1.80445 D55 0.00050 0.00000 0.00000 -0.00051 -0.00051 -0.00001 D56 0.00050 0.00000 0.00000 -0.00051 -0.00051 -0.00001 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003962 0.001800 NO RMS Displacement 0.001228 0.001200 NO Predicted change in Energy=-1.313857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105266 1.218371 -0.176641 2 6 0 1.428445 -0.002303 0.412096 3 6 0 1.101336 -1.221905 -0.176691 4 6 0 -1.105266 -1.218346 -0.176701 5 6 0 -1.428446 0.002299 0.412097 6 6 0 -1.101337 1.221930 -0.176631 7 1 0 1.331902 2.144919 0.344600 8 1 0 1.614920 -0.002625 1.487182 9 1 0 -1.614921 0.002569 1.487182 10 1 0 -1.110871 1.302064 -1.260484 11 1 0 -1.324976 2.149198 0.344624 12 1 0 1.115049 1.298461 -1.260496 13 1 0 1.324974 -2.149198 0.344519 14 1 0 1.110869 -1.301986 -1.260548 15 1 0 -1.115050 -1.298382 -1.260559 16 1 0 -1.331900 -2.144919 0.344495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440279 1.393234 0.000000 4 C 3.289991 2.871434 2.206605 0.000000 5 C 2.871435 2.856895 2.871435 1.393234 0.000000 6 C 2.206606 2.871436 3.289999 2.440279 1.393234 7 H 1.086990 2.150450 3.414733 4.186059 3.494981 8 H 2.125768 1.091138 2.125767 3.412608 3.227679 9 H 3.412609 3.227679 3.412603 2.125767 1.091138 10 H 2.468397 3.308629 3.526880 2.743553 2.141908 11 H 2.654097 3.494973 4.186059 3.414733 2.150449 12 H 1.086854 2.141907 2.743549 3.526858 3.308620 13 H 3.414733 2.150449 1.086990 2.654095 3.494971 14 H 2.743554 2.141908 1.086853 2.468396 3.308629 15 H 3.526858 3.308620 2.468397 1.086854 2.141907 16 H 4.186058 3.494980 2.654097 1.086990 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654099 0.000000 8 H 3.412604 2.448987 0.000000 9 H 2.125767 3.818235 3.229845 0.000000 10 H 1.086853 3.042012 4.084339 3.080978 0.000000 11 H 1.086990 2.656881 3.818216 2.448984 1.827525 12 H 2.468398 1.827525 3.080979 4.084337 2.225923 13 H 4.186058 4.294122 2.448984 3.818214 4.518914 14 H 3.526881 3.808741 3.080978 4.084338 3.423041 15 H 2.743549 4.518897 4.084336 3.080979 2.600450 16 H 3.414733 5.049609 3.818233 2.448987 3.808741 11 12 13 14 15 11 H 0.000000 12 H 3.042020 0.000000 13 H 5.049598 3.808739 0.000000 14 H 4.518915 2.600450 1.827525 0.000000 15 H 3.808738 3.423001 3.042019 2.225922 0.000000 16 H 4.294122 4.518896 2.656878 3.042010 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 1.103291 -1.220152 0.176982 2 6 0 1.428447 -0.000003 -0.411755 3 6 0 1.103314 1.220127 0.177032 4 6 0 -1.103291 1.220143 0.177041 5 6 0 -1.428447 0.000023 -0.411756 6 6 0 -1.103315 -1.220136 0.176972 7 1 0 1.328426 -2.147065 -0.344259 8 1 0 1.614923 0.000018 -1.486841 9 1 0 -1.614922 0.000055 -1.486842 10 1 0 -1.112978 -1.300255 1.260825 11 1 0 -1.328456 -2.147040 -0.344283 12 1 0 1.112945 -1.300257 1.260837 13 1 0 1.328454 2.147057 -0.344178 14 1 0 1.112977 1.300193 1.260889 15 1 0 -1.112945 1.300195 1.260900 16 1 0 -1.328424 2.147082 -0.344154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421798 3.5671822 2.2803498 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 225.1464353261 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: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000147 Ang= -0.02 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=0.74D-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 0.000005536 0.000000425 -0.000003414 2 6 0.000008083 0.000000566 0.000008658 3 6 0.000004846 -0.000001179 -0.000003095 4 6 -0.000005407 -0.000000623 -0.000003447 5 6 -0.000008086 -0.000000331 0.000008658 6 6 -0.000004973 0.000000996 -0.000003068 7 1 -0.000000125 -0.000006283 -0.000003024 8 1 -0.000001652 0.000000060 -0.000008972 9 1 0.000001651 -0.000000020 -0.000008972 10 1 -0.000000938 -0.000000636 0.000006436 11 1 -0.000000180 -0.000006278 -0.000003221 12 1 0.000001024 -0.000000582 0.000006670 13 1 0.000000218 0.000006313 -0.000003258 14 1 0.000000958 0.000000657 0.000006439 15 1 -0.000001049 0.000000597 0.000006671 16 1 0.000000094 0.000006318 -0.000003060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008972 RMS 0.000004511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009122 RMS 0.000002909 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 --- -0.03076 0.00205 0.00563 0.00744 0.01043 Eigenvalues --- 0.01100 0.01242 0.01539 0.02302 0.02574 Eigenvalues --- 0.02676 0.02707 0.02812 0.02825 0.03104 Eigenvalues --- 0.04172 0.04584 0.05258 0.05328 0.05369 Eigenvalues --- 0.05973 0.06039 0.06747 0.06819 0.09798 Eigenvalues --- 0.12173 0.12378 0.17090 0.32739 0.33748 Eigenvalues --- 0.37598 0.37847 0.38529 0.38734 0.38798 Eigenvalues --- 0.38800 0.38820 0.38873 0.40207 0.42247 Eigenvalues --- 0.46034 0.54599 Eigenvectors required to have negative eigenvalues: R7 R2 D53 D16 D44 1 0.51141 -0.51133 -0.15670 0.15668 -0.15666 D34 D6 D40 D50 D24 1 0.15666 -0.11707 0.11705 0.11653 -0.11653 RFO step: Lambda0=9.133666046D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005504 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 -0.00001 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 0.00035 0.00035 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 -0.00001 -0.00001 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 2.13402 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 1.77942 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 -0.00001 -0.00001 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 1.77943 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 1.12033 0.00000 0.00000 0.00006 0.00006 1.12039 D2 -1.64531 0.00000 0.00000 -0.00003 -0.00003 -1.64534 D3 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D4 0.31777 0.00000 0.00000 -0.00005 -0.00005 0.31772 D5 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59398 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.09414 0.00000 0.00000 0.00001 0.00001 -2.09414 D9 2.17975 0.00000 0.00000 0.00000 0.00000 2.17975 D10 -2.17977 0.00000 0.00000 0.00000 0.00000 -2.17977 D11 2.00928 0.00000 0.00000 0.00001 0.00001 2.00929 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 D14 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D15 -2.00931 0.00000 0.00000 0.00000 0.00000 -2.00931 D16 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84580 D17 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80441 D19 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D20 -3.08340 0.00000 0.00000 -0.00005 -0.00005 -3.08344 D21 0.59412 0.00000 0.00000 -0.00013 -0.00013 0.59399 D22 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D23 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31771 D24 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 D27 -2.17977 0.00000 0.00000 0.00000 0.00000 -2.17977 D28 2.17975 0.00000 0.00000 0.00000 0.00000 2.17975 D29 -2.00931 0.00000 0.00000 0.00000 0.00000 -2.00931 D30 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D31 -2.09414 0.00000 0.00000 0.00001 0.00001 -2.09414 D32 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D33 2.00928 0.00000 0.00000 0.00001 0.00001 2.00929 D34 -1.84584 0.00000 0.00000 0.00005 0.00005 -1.84579 D35 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80445 0.00000 0.00000 -0.00002 -0.00002 1.80442 D37 1.12033 0.00000 0.00000 0.00006 0.00006 1.12039 D38 -1.64531 0.00000 0.00000 -0.00003 -0.00003 -1.64534 D39 -0.59411 0.00000 0.00000 0.00013 0.00013 -0.59398 D40 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D41 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D42 0.31777 0.00000 0.00000 -0.00005 -0.00005 0.31772 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84580 D45 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80441 D46 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D47 0.59412 0.00000 0.00000 -0.00013 -0.00013 0.59399 D48 -3.08340 0.00000 0.00000 -0.00004 -0.00004 -3.08344 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 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31771 D52 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84584 0.00000 0.00000 0.00005 0.00005 -1.84579 D54 1.80445 0.00000 0.00000 -0.00002 -0.00002 1.80442 D55 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D56 -0.00001 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 0.000175 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.490958D-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) 118.9389 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9537 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5092 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4258 -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) 118.9391 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9535 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5092 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4259 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4958 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5092 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9536 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9389 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4258 -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) 118.9391 -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) 89.4908 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4909 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4908 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.19 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2695 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6666 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2071 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0398 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5007 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9856 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8904 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8918 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1233 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0007 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9843 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0007 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1247 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7596 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0004 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3866 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1895 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6657 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0404 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.27 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2062 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5001 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0006 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9843 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8918 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8904 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1247 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) -0.0007 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9856 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) -0.0007 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1233 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7589 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0004 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3871 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1901 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2694 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0398 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5007 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6665 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.207 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0004 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7597 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3865 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1894 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0403 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6658 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2701 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5001 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2063 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0004 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7589 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3872 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) -0.0007 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) -0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105266 1.218371 -0.176641 2 6 0 1.428445 -0.002303 0.412096 3 6 0 1.101336 -1.221905 -0.176691 4 6 0 -1.105266 -1.218346 -0.176701 5 6 0 -1.428446 0.002299 0.412097 6 6 0 -1.101337 1.221930 -0.176631 7 1 0 1.331902 2.144919 0.344600 8 1 0 1.614920 -0.002625 1.487182 9 1 0 -1.614921 0.002569 1.487182 10 1 0 -1.110871 1.302064 -1.260484 11 1 0 -1.324976 2.149198 0.344624 12 1 0 1.115049 1.298461 -1.260496 13 1 0 1.324974 -2.149198 0.344519 14 1 0 1.110869 -1.301986 -1.260548 15 1 0 -1.115050 -1.298382 -1.260559 16 1 0 -1.331900 -2.144919 0.344495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440279 1.393234 0.000000 4 C 3.289991 2.871434 2.206605 0.000000 5 C 2.871435 2.856895 2.871435 1.393234 0.000000 6 C 2.206606 2.871436 3.289999 2.440279 1.393234 7 H 1.086990 2.150450 3.414733 4.186059 3.494981 8 H 2.125768 1.091138 2.125767 3.412608 3.227679 9 H 3.412609 3.227679 3.412603 2.125767 1.091138 10 H 2.468397 3.308629 3.526880 2.743553 2.141908 11 H 2.654097 3.494973 4.186059 3.414733 2.150449 12 H 1.086854 2.141907 2.743549 3.526858 3.308620 13 H 3.414733 2.150449 1.086990 2.654095 3.494971 14 H 2.743554 2.141908 1.086853 2.468396 3.308629 15 H 3.526858 3.308620 2.468397 1.086854 2.141907 16 H 4.186058 3.494980 2.654097 1.086990 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654099 0.000000 8 H 3.412604 2.448987 0.000000 9 H 2.125767 3.818235 3.229845 0.000000 10 H 1.086853 3.042012 4.084339 3.080978 0.000000 11 H 1.086990 2.656881 3.818216 2.448984 1.827525 12 H 2.468398 1.827525 3.080979 4.084337 2.225923 13 H 4.186058 4.294122 2.448984 3.818214 4.518914 14 H 3.526881 3.808741 3.080978 4.084338 3.423041 15 H 2.743549 4.518897 4.084336 3.080979 2.600450 16 H 3.414733 5.049609 3.818233 2.448987 3.808741 11 12 13 14 15 11 H 0.000000 12 H 3.042020 0.000000 13 H 5.049598 3.808739 0.000000 14 H 4.518915 2.600450 1.827525 0.000000 15 H 3.808738 3.423001 3.042019 2.225922 0.000000 16 H 4.294122 4.518896 2.656878 3.042010 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 1.103291 -1.220152 0.176982 2 6 0 1.428447 -0.000003 -0.411755 3 6 0 1.103314 1.220127 0.177032 4 6 0 -1.103291 1.220143 0.177041 5 6 0 -1.428447 0.000023 -0.411756 6 6 0 -1.103315 -1.220136 0.176972 7 1 0 1.328426 -2.147065 -0.344259 8 1 0 1.614923 0.000018 -1.486841 9 1 0 -1.614922 0.000055 -1.486842 10 1 0 -1.112978 -1.300255 1.260825 11 1 0 -1.328456 -2.147040 -0.344283 12 1 0 1.112945 -1.300257 1.260837 13 1 0 1.328454 2.147057 -0.344178 14 1 0 1.112977 1.300193 1.260889 15 1 0 -1.112945 1.300195 1.260900 16 1 0 -1.328424 2.147082 -0.344154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421798 3.5671822 2.2803498 ********************************************************************** 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 2.17969 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 5.092618 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 5.092620 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 -0.035403 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 -0.035403 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 -0.035403 -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 0.575631 -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 -0.035403 -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 0.575631 -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 -0.020188 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): = 605.5338 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= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3196 ZZ= 2.2767 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 1.2144 XYY= 0.0000 XXY= 0.0001 XXZ= -2.5294 XZZ= 0.0000 YZZ= -0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1283 YYYY= -319.1254 ZZZZ= -94.8292 XXXY= 0.0003 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0026 ZZZX= 0.0000 ZZZY= -0.0028 XXYY= -119.4760 XXZZ= -79.0142 YYZZ= -70.2661 XXYZ= -0.0010 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.251464353261D+02 E-N=-9.924402602184D+02 KE= 2.321693621671D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FTS|RB3LYP|6-31G(d)|C6H10|DAW11|02-Dec- 2013|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivi ty||Boat TS OPT Further||0,1|C,1.105265985,1.2183711602,-0.1766414168| C,1.4284452384,-0.0023028061,0.4120960746|C,1.1013357993,-1.2219046074 ,-0.1766913722|C,-1.1052661564,-1.2183455902,-0.1767005337|C,-1.428445 8143,0.0022992377,0.4120967702|C,-1.1013372125,1.2219301098,-0.1766312 431|H,1.3319015902,2.144918805,0.3445995559|H,1.614920355,-0.002625404 2,1.4871817117|H,-1.6149205911,0.0025691812,1.4871824781|H,-1.11087090 47,1.3020643342,-1.2604844316|H,-1.3249761935,2.1491976869,0.344623937 1|H,1.1150490387,1.2984606494,-1.260496129|H,1.3249737571,-2.149197728 9,0.3445187352|H,1.1108693448,-1.3019860713,-1.2605484121|H,-1.1150497 446,-1.298382099,-1.2605590996|H,-1.3319004913,-2.1449188574,0.3444953 754||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=7.350e-00 9|RMSF=4.511e-006|Dipole=0.,-0.0000024,-0.0241264|Quadrupole=-3.417200 5,1.7245668,1.6926338,0.0082933,0.000001,0.0000003|PG=C01 [X(C6H10)]|| @ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 3 minutes 41.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 11:21:40 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT_631gd.chk" ------------------- Boat TS OPT Further ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.105265985,1.2183711602,-0.1766414168 C,0,1.4284452384,-0.0023028061,0.4120960746 C,0,1.1013357993,-1.2219046074,-0.1766913722 C,0,-1.1052661564,-1.2183455902,-0.1767005337 C,0,-1.4284458143,0.0022992377,0.4120967702 C,0,-1.1013372125,1.2219301098,-0.1766312431 H,0,1.3319015902,2.144918805,0.3445995559 H,0,1.614920355,-0.0026254042,1.4871817117 H,0,-1.6149205911,0.0025691812,1.4871824781 H,0,-1.1108709047,1.3020643342,-1.2604844316 H,0,-1.3249761935,2.1491976869,0.3446239371 H,0,1.1150490387,1.2984606494,-1.260496129 H,0,1.3249737571,-2.1491977289,0.3445187352 H,0,1.1108693448,-1.3019860713,-1.2605484121 H,0,-1.1150497446,-1.298382099,-1.2605590996 H,0,-1.3319004913,-2.1449188574,0.3444953754 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) 118.9389 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9537 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5092 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4258 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) 118.9391 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9535 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5092 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4259 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4958 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5092 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9536 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9389 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7242 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4258 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) 118.9391 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) 89.4908 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4909 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4908 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.19 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2695 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6666 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2071 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0398 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5007 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0006 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9856 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8904 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8918 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1233 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0007 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9843 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0007 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1247 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.7596 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0004 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.3866 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.1895 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.6657 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.0404 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.27 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2062 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.5001 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0006 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.9843 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.8918 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.8904 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.1247 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) -0.0007 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.9856 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) -0.0007 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.1233 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.7589 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0004 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.3871 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.1901 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2694 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.0398 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.5007 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.6665 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.207 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0004 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.7597 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.3865 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.1894 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.0403 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.6658 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2701 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.5001 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2063 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0004 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.7589 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.3872 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) -0.0007 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) -0.0007 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 1.105266 1.218371 -0.176641 2 6 0 1.428445 -0.002303 0.412096 3 6 0 1.101336 -1.221905 -0.176691 4 6 0 -1.105266 -1.218346 -0.176701 5 6 0 -1.428446 0.002299 0.412097 6 6 0 -1.101337 1.221930 -0.176631 7 1 0 1.331902 2.144919 0.344600 8 1 0 1.614920 -0.002625 1.487182 9 1 0 -1.614921 0.002569 1.487182 10 1 0 -1.110871 1.302064 -1.260484 11 1 0 -1.324976 2.149198 0.344624 12 1 0 1.115049 1.298461 -1.260496 13 1 0 1.324974 -2.149198 0.344519 14 1 0 1.110869 -1.301986 -1.260548 15 1 0 -1.115050 -1.298382 -1.260559 16 1 0 -1.331900 -2.144919 0.344495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440279 1.393234 0.000000 4 C 3.289991 2.871434 2.206605 0.000000 5 C 2.871435 2.856895 2.871435 1.393234 0.000000 6 C 2.206606 2.871436 3.289999 2.440279 1.393234 7 H 1.086990 2.150450 3.414733 4.186059 3.494981 8 H 2.125768 1.091138 2.125767 3.412608 3.227679 9 H 3.412609 3.227679 3.412603 2.125767 1.091138 10 H 2.468397 3.308629 3.526880 2.743553 2.141908 11 H 2.654097 3.494973 4.186059 3.414733 2.150449 12 H 1.086854 2.141907 2.743549 3.526858 3.308620 13 H 3.414733 2.150449 1.086990 2.654095 3.494971 14 H 2.743554 2.141908 1.086853 2.468396 3.308629 15 H 3.526858 3.308620 2.468397 1.086854 2.141907 16 H 4.186058 3.494980 2.654097 1.086990 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654099 0.000000 8 H 3.412604 2.448987 0.000000 9 H 2.125767 3.818235 3.229845 0.000000 10 H 1.086853 3.042012 4.084339 3.080978 0.000000 11 H 1.086990 2.656881 3.818216 2.448984 1.827525 12 H 2.468398 1.827525 3.080979 4.084337 2.225923 13 H 4.186058 4.294122 2.448984 3.818214 4.518914 14 H 3.526881 3.808741 3.080978 4.084338 3.423041 15 H 2.743549 4.518897 4.084336 3.080979 2.600450 16 H 3.414733 5.049609 3.818233 2.448987 3.808741 11 12 13 14 15 11 H 0.000000 12 H 3.042020 0.000000 13 H 5.049598 3.808739 0.000000 14 H 4.518915 2.600450 1.827525 0.000000 15 H 3.808738 3.423001 3.042019 2.225922 0.000000 16 H 4.294122 4.518896 2.656878 3.042010 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 1.103291 -1.220152 0.176982 2 6 0 1.428447 -0.000003 -0.411755 3 6 0 1.103314 1.220127 0.177032 4 6 0 -1.103291 1.220143 0.177041 5 6 0 -1.428447 0.000023 -0.411756 6 6 0 -1.103315 -1.220136 0.176972 7 1 0 1.328426 -2.147065 -0.344259 8 1 0 1.614923 0.000018 -1.486841 9 1 0 -1.614922 0.000055 -1.486842 10 1 0 -1.112978 -1.300255 1.260825 11 1 0 -1.328456 -2.147040 -0.344283 12 1 0 1.112945 -1.300257 1.260837 13 1 0 1.328454 2.147057 -0.344178 14 1 0 1.112977 1.300193 1.260889 15 1 0 -1.112945 1.300195 1.260900 16 1 0 -1.328424 2.147082 -0.344154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421798 3.5671822 2.2803498 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 225.1464353261 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: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093070 A.U. after 2 cycles NFock= 2 Conv=0.74D-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= 1.07D-14 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 2.17969 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 -0.023316 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 -0.023316 -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 -0.035403 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 -0.035403 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 -0.035403 -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 0.575631 -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 -0.035403 -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 0.575631 -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 -0.338318 2 C -0.020188 3 C -0.338319 4 C -0.338318 5 C -0.020188 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 -0.048435 APT charges: 1 1 C 0.081463 2 C -0.122108 3 C 0.081461 4 C 0.081463 5 C -0.122108 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 -0.013916 13 H -0.008569 14 H -0.013915 15 H -0.013916 16 H -0.008569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058979 2 C -0.117956 3 C 0.058978 4 C 0.058978 5 C -0.117956 6 C 0.058978 Electronic spatial extent (au): = 605.5338 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= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3196 ZZ= 2.2767 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 1.2144 XYY= 0.0000 XXY= 0.0001 XXZ= -2.5294 XZZ= 0.0000 YZZ= -0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1284 YYYY= -319.1254 ZZZZ= -94.8292 XXXY= 0.0003 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0026 ZZZX= 0.0000 ZZZY= -0.0028 XXYY= -119.4760 XXZZ= -79.0142 YYZZ= -70.2661 XXYZ= -0.0010 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.251464353261D+02 E-N=-9.924402598171D+02 KE= 2.321693620958D+02 Exact polarizability: 72.801 0.000 80.964 0.000 0.001 55.245 Approx polarizability: 124.884 0.000 140.152 0.000 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 --- -530.3739 -8.3282 -0.0003 0.0007 0.0008 15.4624 Low frequencies --- 17.6073 135.6173 261.7084 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5755772 1.2073697 0.5198185 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 -- -530.3739 135.5614 261.7084 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 -- 339.3107 384.8929 401.5927 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 -- 403.9675 437.1341 747.4838 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 -- 769.4347 783.1870 831.6981 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6960 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 960.6791 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 -- 989.4077 1013.0569 1020.1824 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 -- 1037.4173 1040.7545 1080.0402 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6351 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 -0.43 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 -- 1081.3057 1284.8488 1286.6858 Red. masses -- 1.3311 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2355 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 0.03 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 -- 1293.9509 1305.2618 1447.7178 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 -- 1460.1373 1542.4925 1556.7197 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 -0.20 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 0.20 -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 -0.19 -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 0.19 0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1575.2151 1639.2727 3134.9558 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4949 6.2788 IR Inten -- 0.2023 0.0000 8.5656 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 7 1 -0.05 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 -- 3138.1611 3147.7820 3151.7567 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 -- 3157.2558 3162.8859 3226.1085 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2455 6.8468 IR Inten -- 31.5533 5.2559 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 3237.4227 3241.1972 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2069 14.5847 48.4604 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 -- 406.27378 505.92908 791.43172 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00002 Z 0.00000 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 369542.4 (Joules/Mol) 88.32276 (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 2358.54 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= -234.396008 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 0.611637D-51 -51.213506 -117.923456 Total V=0 0.336860D+14 13.527450 31.148104 Vib (Bot) 0.144940D-63 -63.838811 -146.994294 Vib (Bot) 1 0.150172D+01 0.176589 0.406612 Vib (Bot) 2 0.741543D+00 -0.129864 -0.299022 Vib (Bot) 3 0.547480D+00 -0.261632 -0.602429 Vib (Bot) 4 0.468142D+00 -0.329622 -0.758983 Vib (Bot) 5 0.443306D+00 -0.353297 -0.813496 Vib (Bot) 6 0.439930D+00 -0.356617 -0.821141 Vib (Bot) 7 0.396365D+00 -0.401904 -0.925419 Vib (V=0) 0.798261D+01 0.902145 2.077266 Vib (V=0) 1 0.208277D+01 0.318642 0.733699 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 0.000005530 0.000000419 -0.000003411 2 6 0.000008081 0.000000649 0.000008652 3 6 0.000004845 -0.000001185 -0.000003105 4 6 -0.000005404 -0.000000631 -0.000003456 5 6 -0.000008086 -0.000000243 0.000008653 6 6 -0.000004967 0.000000991 -0.000003066 7 1 -0.000000130 -0.000006309 -0.000003035 8 1 -0.000001650 0.000000047 -0.000008970 9 1 0.000001650 -0.000000033 -0.000008969 10 1 -0.000000938 -0.000000642 0.000006458 11 1 -0.000000176 -0.000006304 -0.000003233 12 1 0.000001024 -0.000000587 0.000006691 13 1 0.000000224 0.000006290 -0.000003247 14 1 0.000000958 0.000000652 0.000006427 15 1 -0.000001050 0.000000593 0.000006658 16 1 0.000000087 0.000006294 -0.000003049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008970 RMS 0.000004511 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009120 RMS 0.000002909 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: R7 R2 D34 D44 D53 1 0.51635 -0.51635 0.15726 -0.15726 -0.15726 D16 D24 D50 D40 D6 1 0.15726 -0.11624 0.11624 0.11624 -0.11624 Angle between quadratic step and forces= 68.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005601 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 -0.00001 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 0.00014 0.00014 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 0.00000 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 -0.00002 -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 1.77942 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 1.57963 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 -0.00002 -0.00002 1.80632 A26 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08958 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 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64531 0.00000 0.00000 -0.00004 -0.00004 -1.64535 D3 3.08341 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31777 0.00000 0.00000 -0.00006 -0.00006 0.31772 D5 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.09414 0.00000 0.00000 0.00002 0.00002 -2.09413 D9 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D10 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D11 2.00928 0.00000 0.00000 0.00002 0.00002 2.00930 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -2.00931 0.00000 0.00000 0.00001 0.00001 -2.00930 D16 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84579 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 -3.08340 0.00000 0.00000 -0.00005 -0.00005 -3.08345 D21 0.59412 0.00000 0.00000 -0.00013 -0.00013 0.59399 D22 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D23 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D24 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 D27 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D28 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D29 -2.00931 0.00000 0.00000 0.00001 0.00001 -2.00930 D30 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D31 -2.09414 0.00000 0.00000 0.00002 0.00002 -2.09413 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D33 2.00928 0.00000 0.00000 0.00002 0.00002 2.00930 D34 -1.84584 0.00000 0.00000 0.00005 0.00005 -1.84579 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 D37 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D38 -1.64531 0.00000 0.00000 -0.00004 -0.00004 -1.64535 D39 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D40 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D41 3.08341 0.00000 0.00000 0.00003 0.00003 3.08345 D42 0.31777 0.00000 0.00000 -0.00006 -0.00006 0.31772 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.59412 0.00000 0.00000 -0.00013 -0.00013 0.59399 D48 -3.08340 0.00000 0.00000 -0.00005 -0.00005 -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 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D52 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D53 -1.84584 0.00000 0.00000 0.00005 0.00005 -1.84579 D54 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 D55 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-3.570001D-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) 118.9389 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9537 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5092 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4258 -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) 118.9391 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9535 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5092 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4259 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4958 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5092 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9536 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9389 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4258 -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) 118.9391 -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) 89.4908 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4909 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4908 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.19 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2695 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6666 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2071 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0398 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5007 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9856 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8904 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8918 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1233 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0007 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9843 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0007 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1247 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7596 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0004 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3866 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1895 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6657 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0404 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.27 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2062 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5001 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0006 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9843 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8918 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8904 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1247 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) -0.0007 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9856 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) -0.0007 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1233 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7589 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0004 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3871 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1901 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2694 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0398 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5007 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6665 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.207 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0004 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7597 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3865 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1894 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0403 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6658 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2701 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5001 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2063 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0004 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7589 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3872 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) -0.0007 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) -0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RB3LYP|6-31G(d)|C6H10|DAW11|02-Dec -2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Boat TS OPT Further||0,1|C,1.105265985,1.2183711602,-0.176641 4168|C,1.4284452384,-0.0023028061,0.4120960746|C,1.1013357993,-1.22190 46074,-0.1766913722|C,-1.1052661564,-1.2183455902,-0.1767005337|C,-1.4 284458143,0.0022992377,0.4120967702|C,-1.1013372125,1.2219301098,-0.17 66312431|H,1.3319015902,2.144918805,0.3445995559|H,1.614920355,-0.0026 254042,1.4871817117|H,-1.6149205911,0.0025691812,1.4871824781|H,-1.110 8709047,1.3020643342,-1.2604844316|H,-1.3249761935,2.1491976869,0.3446 239371|H,1.1150490387,1.2984606494,-1.260496129|H,1.3249737571,-2.1491 977289,0.3445187352|H,1.1108693448,-1.3019860713,-1.2605484121|H,-1.11 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BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 2 minutes 27.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 11:24:07 2013.