Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2264. 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 13-Oct-2015 ****************************************** %chk=L:\GaussView\Chair and Boat TS\chair_ts_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.06168 -0.37213 0.42855 H 0.25446 -0.65191 1.44912 C -0.14375 -1.38855 -0.4949 H -0.11249 -2.42072 -0.20624 H -0.34037 -1.16887 -1.52762 C 0.03461 0.9817 0.12118 H -0.1531 1.31979 -0.88077 H 0.19977 1.72882 0.87231 C 1.5264 0.11956 -2.22154 H 1.28667 0.23991 -3.2632 C 1.66238 -1.17284 -1.73238 H 1.53383 -2.02723 -2.36732 H 1.90092 -1.35374 -0.70096 C 1.67953 1.26682 -1.45446 H 1.91892 1.2078 -0.40917 H 1.56384 2.24383 -1.88079 Add virtual bond connecting atoms C11 and H5 Dist= 3.80D+00. Add virtual bond connecting atoms H13 and C3 Dist= 3.88D+00. Add virtual bond connecting atoms C14 and H7 Dist= 3.63D+00. Add virtual bond connecting atoms H15 and C6 Dist= 3.72D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.0553 calculate D2E/DX2 analytically ! ! R7 R(5,11) 2.0132 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.9705 calculate D2E/DX2 analytically ! ! R11 R(7,14) 1.9211 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 84.6695 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 90.8191 calculate D2E/DX2 analytically ! ! A9 A(5,3,13) 94.7184 calculate D2E/DX2 analytically ! ! A10 A(3,5,11) 85.1393 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 121.1212 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 121.4197 calculate D2E/DX2 analytically ! ! A13 A(1,6,15) 98.7898 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A15 A(7,6,15) 83.1037 calculate D2E/DX2 analytically ! ! A16 A(8,6,15) 87.7823 calculate D2E/DX2 analytically ! ! A17 A(6,7,14) 95.9228 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A21 A(5,11,9) 86.3635 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 86.705 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 97.1005 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A27 A(3,13,11) 83.0031 calculate D2E/DX2 analytically ! ! A28 A(7,14,9) 94.7354 calculate D2E/DX2 analytically ! ! A29 A(7,14,15) 85.6125 calculate D2E/DX2 analytically ! ! A30 A(7,14,16) 89.4666 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 121.1212 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 121.4197 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! A34 A(6,15,14) 93.159 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) -87.6977 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,13) 92.3023 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,15) 92.784 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -180.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,15) -87.216 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,11) 87.6953 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,11) -92.3047 calculate D2E/DX2 analytically ! ! D15 D(13,3,5,11) 1.081 calculate D2E/DX2 analytically ! ! D16 D(1,3,13,11) -122.909 calculate D2E/DX2 analytically ! ! D17 D(4,3,13,11) 115.6053 calculate D2E/DX2 analytically ! ! D18 D(5,3,13,11) -2.0345 calculate D2E/DX2 analytically ! ! D19 D(3,5,11,9) -123.0072 calculate D2E/DX2 analytically ! ! D20 D(3,5,11,12) 115.198 calculate D2E/DX2 analytically ! ! D21 D(3,5,11,13) -2.078 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,14) -87.7988 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,14) 92.2012 calculate D2E/DX2 analytically ! ! D24 D(15,6,7,14) 8.3308 calculate D2E/DX2 analytically ! ! D25 D(1,6,15,14) 105.5757 calculate D2E/DX2 analytically ! ! D26 D(7,6,15,14) -14.9618 calculate D2E/DX2 analytically ! ! D27 D(8,6,15,14) -132.9641 calculate D2E/DX2 analytically ! ! D28 D(6,7,14,9) 105.5678 calculate D2E/DX2 analytically ! ! D29 D(6,7,14,15) -15.3487 calculate D2E/DX2 analytically ! ! D30 D(6,7,14,16) -132.9428 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,5) -83.8972 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,5) 96.1028 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -180.0 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,7) 92.2728 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,7) -87.7272 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D43 D(5,11,13,3) 1.0898 calculate D2E/DX2 analytically ! ! D44 D(9,11,13,3) 91.121 calculate D2E/DX2 analytically ! ! D45 D(12,11,13,3) -88.879 calculate D2E/DX2 analytically ! ! D46 D(7,14,15,6) 8.2627 calculate D2E/DX2 analytically ! ! D47 D(9,14,15,6) -84.6259 calculate D2E/DX2 analytically ! ! D48 D(16,14,15,6) 95.3741 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.061680 -0.372131 0.428549 2 1 0 0.254462 -0.651906 1.449123 3 6 0 -0.143749 -1.388554 -0.494897 4 1 0 -0.112489 -2.420720 -0.206239 5 1 0 -0.340373 -1.168872 -1.527621 6 6 0 0.034614 0.981700 0.121180 7 1 0 -0.153100 1.319792 -0.880767 8 1 0 0.199766 1.728824 0.872311 9 6 0 1.526400 0.119562 -2.221543 10 1 0 1.286673 0.239907 -3.263205 11 6 0 1.662383 -1.172835 -1.732376 12 1 0 1.533828 -2.027226 -2.367324 13 1 0 1.900921 -1.353737 -0.700962 14 6 0 1.679527 1.266824 -1.454465 15 1 0 1.918921 1.207801 -0.409167 16 1 0 1.563842 2.243825 -1.880791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.151745 2.450220 1.072226 0.000000 5 H 2.150126 3.079300 1.073983 1.834422 0.000000 6 C 1.388549 2.116704 2.455497 3.421302 2.735712 7 H 2.150126 3.079300 2.735712 3.801062 2.578166 8 H 2.151745 2.450220 3.421302 4.298778 3.801062 9 C 3.067597 3.960654 2.836391 3.633241 2.372010 10 H 3.937542 4.905794 3.515895 4.287380 2.764812 11 C 2.805882 3.517889 2.200000 2.652637 2.013200 12 H 3.566996 4.253651 2.593867 2.745084 2.225871 13 H 2.371107 2.797545 2.055322 2.331743 2.396025 14 C 2.974785 3.760739 3.360973 4.285717 3.165117 15 H 2.578235 3.111619 3.317079 4.163408 3.464668 16 H 3.799048 4.603049 4.246262 5.231844 3.923935 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072226 1.834422 0.000000 9 C 2.908102 2.461494 3.731168 0.000000 10 H 3.684015 2.985818 4.527773 1.075644 0.000000 11 C 3.275259 3.199126 4.164525 1.388549 2.116704 12 H 4.182574 4.032134 5.136425 2.151745 2.450220 13 H 3.100529 3.376253 3.856332 2.150126 3.079300 14 C 2.295580 1.921056 2.795894 1.388549 2.116704 15 H 1.970533 2.127962 2.206614 2.150126 3.079300 16 H 2.817691 2.191295 3.115365 2.151745 2.450220 11 12 13 14 15 11 C 0.000000 12 H 1.072226 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455497 3.421302 2.735712 0.000000 15 H 2.735712 3.801062 2.578166 1.073983 0.000000 16 H 3.421302 4.298778 3.801062 1.072226 1.834422 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 -1.524521 0.112712 0.189709 2 1 0 -2.268833 0.119900 0.966213 3 6 0 -1.169407 -1.113269 -0.357037 4 1 0 -1.618913 -2.026667 -0.020413 5 1 0 -0.432138 -1.181463 -1.134998 6 6 0 -0.981994 1.330025 -0.200010 7 1 0 -0.235363 1.383890 -0.970127 8 1 0 -1.290814 2.250747 0.254490 9 6 0 1.504081 -0.178778 -0.201130 10 1 0 2.199536 -0.343872 -1.004931 11 6 0 0.898969 -1.289655 0.371461 12 1 0 1.113805 -2.282394 0.027977 13 1 0 0.196441 -1.185553 1.177102 14 6 0 1.270472 1.131202 0.195664 15 1 0 0.586503 1.356242 0.992523 16 1 0 1.764185 1.955739 -0.279787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6499155 3.5267996 2.2103949 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1278384318 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4724276. 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(RHF) = -231.535776427 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700504. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-02 1.37D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-03 2.97D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-05 2.83D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-07 1.66D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-09 9.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-11 7.97D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-14 4.53D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 301 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17426 -11.17378 -11.17309 -11.16841 -11.16603 Alpha occ. eigenvalues -- -11.16572 -1.09823 -1.04052 -0.96036 -0.87801 Alpha occ. eigenvalues -- -0.78413 -0.73865 -0.66499 -0.64671 -0.60575 Alpha occ. eigenvalues -- -0.59988 -0.54719 -0.52923 -0.52328 -0.50991 Alpha occ. eigenvalues -- -0.43713 -0.33085 -0.25067 Alpha virt. eigenvalues -- 0.10606 0.17310 0.27891 0.28246 0.30552 Alpha virt. eigenvalues -- 0.31668 0.32329 0.34866 0.36634 0.37496 Alpha virt. eigenvalues -- 0.38633 0.39448 0.40694 0.52643 0.53895 Alpha virt. eigenvalues -- 0.57342 0.60493 0.83515 0.90847 0.91482 Alpha virt. eigenvalues -- 0.93590 0.99567 1.01857 1.05641 1.05740 Alpha virt. eigenvalues -- 1.06463 1.06782 1.14797 1.16450 1.18776 Alpha virt. eigenvalues -- 1.19633 1.26490 1.29608 1.33471 1.34003 Alpha virt. eigenvalues -- 1.36637 1.37264 1.39721 1.40409 1.43198 Alpha virt. eigenvalues -- 1.48171 1.56500 1.66480 1.67159 1.69244 Alpha virt. eigenvalues -- 1.75811 1.86746 1.88750 2.16325 2.21955 Alpha virt. eigenvalues -- 2.29245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282465 0.405377 0.401809 -0.046994 -0.048549 0.455705 2 H 0.405377 0.447369 -0.039534 -0.001352 0.001710 -0.037457 3 C 0.401809 -0.039534 5.412474 0.392057 0.404007 -0.093041 4 H -0.046994 -0.001352 0.392057 0.454827 -0.019083 0.002305 5 H -0.048549 0.001710 0.404007 -0.019083 0.434475 0.001535 6 C 0.455705 -0.037457 -0.093041 0.002305 0.001535 5.403053 7 H -0.048478 0.001685 0.002025 -0.000005 0.001276 0.404341 8 H -0.046370 -0.001349 0.002229 -0.000040 0.000001 0.391084 9 C -0.008876 -0.000112 -0.032933 0.000928 -0.015291 -0.027531 10 H -0.000088 0.000000 0.000060 -0.000005 0.000303 0.000059 11 C -0.034718 0.000074 0.052586 -0.004249 -0.027111 -0.010952 12 H 0.001063 -0.000007 -0.006247 -0.000027 -0.001319 0.000094 13 H -0.014494 0.000266 -0.025245 -0.000739 0.000284 0.000583 14 C -0.020299 0.000015 -0.008562 0.000058 0.000433 -0.001451 15 H -0.008211 -0.000001 0.000042 -0.000003 0.000070 -0.020036 16 H 0.000608 -0.000002 0.000019 0.000000 0.000004 -0.002357 7 8 9 10 11 12 1 C -0.048478 -0.046370 -0.008876 -0.000088 -0.034718 0.001063 2 H 0.001685 -0.001349 -0.000112 0.000000 0.000074 -0.000007 3 C 0.002025 0.002229 -0.032933 0.000060 0.052586 -0.006247 4 H -0.000005 -0.000040 0.000928 -0.000005 -0.004249 -0.000027 5 H 0.001276 0.000001 -0.015291 0.000303 -0.027111 -0.001319 6 C 0.404341 0.391084 -0.027531 0.000059 -0.010952 0.000094 7 H 0.436792 -0.019666 -0.012571 0.000017 0.000110 -0.000007 8 H -0.019666 0.458821 0.000770 -0.000003 0.000043 0.000000 9 C -0.012571 0.000770 5.292714 0.405392 0.403199 -0.047047 10 H 0.000017 -0.000003 0.405392 0.446653 -0.039374 -0.001286 11 C 0.000110 0.000043 0.403199 -0.039374 5.419790 0.391882 12 H -0.000007 0.000000 -0.047047 -0.001286 0.391882 0.454437 13 H 0.000102 0.000005 -0.048389 0.001707 0.402719 -0.018544 14 C -0.023294 -0.002388 0.454018 -0.037628 -0.093642 0.002333 15 H -0.008287 -0.000769 -0.047677 0.001671 0.002009 -0.000004 16 H -0.000895 0.000068 -0.046527 -0.001277 0.002218 -0.000039 13 14 15 16 1 C -0.014494 -0.020299 -0.008211 0.000608 2 H 0.000266 0.000015 -0.000001 -0.000002 3 C -0.025245 -0.008562 0.000042 0.000019 4 H -0.000739 0.000058 -0.000003 0.000000 5 H 0.000284 0.000433 0.000070 0.000004 6 C 0.000583 -0.001451 -0.020036 -0.002357 7 H 0.000102 -0.023294 -0.008287 -0.000895 8 H 0.000005 -0.002388 -0.000769 0.000068 9 C -0.048389 0.454018 -0.047677 -0.046527 10 H 0.001707 -0.037628 0.001671 -0.001277 11 C 0.402719 -0.093642 0.002009 0.002218 12 H -0.018544 0.002333 -0.000004 -0.000039 13 H 0.431428 0.001472 0.001267 0.000004 14 C 0.001472 5.404877 0.401666 0.390525 15 H 0.001267 0.401666 0.431917 -0.019137 16 H 0.000004 0.390525 -0.019137 0.455271 Mulliken charges: 1 1 C -0.269951 2 H 0.223319 3 C -0.461748 4 H 0.222323 5 H 0.267257 6 C -0.465933 7 H 0.266855 8 H 0.217564 9 C -0.270065 10 H 0.223796 11 C -0.464583 12 H 0.224718 13 H 0.267577 14 C -0.468132 15 H 0.265484 16 H 0.221519 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046632 3 C 0.027831 6 C 0.018486 9 C -0.046268 11 C 0.027712 14 C 0.018871 APT charges: 1 1 C -0.568401 2 H 0.548958 3 C -0.832503 4 H 0.561394 5 H 0.286750 6 C -0.860948 7 H 0.300295 8 H 0.565355 9 C -0.563964 10 H 0.542452 11 C -0.831821 12 H 0.545159 13 H 0.293819 14 C -0.867132 15 H 0.305667 16 H 0.574922 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019444 3 C 0.015641 6 C 0.004702 9 C -0.021512 11 C 0.007156 14 C 0.013457 Electronic spatial extent (au): = 607.2519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0469 Y= -0.0877 Z= 0.0395 Tot= 0.1070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8421 YY= -35.1213 ZZ= -40.5544 XY= 1.0029 XZ= -5.7482 YZ= 0.6707 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3362 YY= 4.3846 ZZ= -1.0485 XY= 1.0029 XZ= -5.7482 YZ= 0.6707 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9413 YYY= -0.2769 ZZZ= 0.2170 XYY= 0.3334 XXY= -0.6504 XXZ= -0.0230 XZZ= 0.3542 YZZ= 0.1643 YYZ= 0.0922 XYZ= -0.3123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.2535 YYYY= -309.0813 ZZZZ= -83.3663 XXXY= 5.2666 XXXZ= -29.9550 YYYX= 2.9593 YYYZ= 3.3647 ZZZX= -10.7041 ZZZY= 1.2282 XXYY= -121.3072 XXZZ= -88.1095 YYZZ= -72.4019 XXYZ= 0.8551 YYXZ= -10.0948 ZZXY= 0.4037 N-N= 2.271278384318D+02 E-N=-9.921761650023D+02 KE= 2.311825164991D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.873 1.248 80.581 -2.298 0.560 37.347 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 -0.022846467 0.026383491 0.002595598 2 1 0.002653370 0.000065458 -0.000191401 3 6 0.013480596 0.008549940 -0.026132964 4 1 -0.002038364 0.000296493 0.000432462 5 1 -0.035195239 -0.003992432 0.015045724 6 6 -0.014333395 -0.024815585 -0.002261941 7 1 -0.031714573 0.000430784 0.016340773 8 1 0.001900738 -0.000202305 0.000136198 9 6 0.028067230 0.021767796 0.004148025 10 1 -0.002414211 0.000250732 0.000298914 11 6 -0.012229429 -0.003113763 0.026767226 12 1 0.005334974 0.000502528 -0.001172375 13 1 0.032262749 -0.000619811 -0.016097234 14 6 0.011175680 -0.028749235 -0.006017922 15 1 0.028678272 0.003198835 -0.014074684 16 1 -0.002781932 0.000047073 0.000183603 ------------------------------------------------------------------- Cartesian Forces: Max 0.035195239 RMS 0.015326538 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026778751 RMS 0.006932899 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 --- -0.05146 0.00293 0.00666 0.01190 0.01418 Eigenvalues --- 0.01583 0.01691 0.01753 0.02455 0.02509 Eigenvalues --- 0.02607 0.02640 0.02835 0.03070 0.03206 Eigenvalues --- 0.04624 0.05035 0.05777 0.06399 0.07181 Eigenvalues --- 0.08426 0.08942 0.09023 0.10435 0.15056 Eigenvalues --- 0.15237 0.15336 0.17982 0.31773 0.32306 Eigenvalues --- 0.33114 0.36576 0.38654 0.39077 0.39802 Eigenvalues --- 0.40221 0.40294 0.40326 0.40445 0.44124 Eigenvalues --- 0.48136 0.54162 Eigenvectors required to have negative eigenvalues: A10 A23 A9 A27 A29 1 0.26327 -0.25933 -0.25744 0.25590 0.17613 D13 A17 A15 D5 A34 1 -0.17435 -0.17244 0.17159 0.17128 -0.16829 RFO step: Lambda0=6.711295680D-03 Lambda=-4.32878678D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.02928685 RMS(Int)= 0.00078722 Iteration 2 RMS(Cart)= 0.00091113 RMS(Int)= 0.00030768 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00030768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00028 0.00000 0.00044 0.00044 2.03312 R2 2.62398 0.00121 0.00000 -0.01891 -0.01910 2.60487 R3 2.62398 -0.02678 0.00000 -0.00116 -0.00102 2.62296 R4 2.02621 -0.00023 0.00000 0.00016 0.00016 2.02638 R5 2.02953 -0.01509 0.00000 -0.01078 -0.01097 2.01857 R6 3.88399 0.01792 0.00000 0.11325 0.11323 3.99723 R7 3.80440 0.01999 0.00000 0.12124 0.12115 3.92554 R8 2.02953 -0.00885 0.00000 -0.01551 -0.01521 2.01433 R9 2.02621 0.00025 0.00000 0.00000 0.00000 2.02621 R10 3.72377 0.02373 0.00000 0.10114 0.10115 3.82491 R11 3.63027 0.02667 0.00000 0.11352 0.11367 3.74394 R12 2.03267 0.00028 0.00000 0.00043 0.00043 2.03310 R13 2.62398 -0.00111 0.00000 -0.02015 -0.02032 2.60365 R14 2.62398 -0.02550 0.00000 -0.00098 -0.00082 2.62316 R15 2.02621 -0.00035 0.00000 0.00000 0.00000 2.02621 R16 2.02953 -0.01563 0.00000 -0.01063 -0.01080 2.01873 R17 2.02953 -0.00787 0.00000 -0.01456 -0.01447 2.01506 R18 2.02621 0.00027 0.00000 0.00011 0.00011 2.02632 A1 2.05682 0.00113 0.00000 0.00400 0.00411 2.06093 A2 2.05682 0.00071 0.00000 -0.00272 -0.00261 2.05421 A3 2.16954 -0.00184 0.00000 -0.00128 -0.00167 2.16786 A4 2.11917 -0.00091 0.00000 0.00357 0.00388 2.12305 A5 2.11396 0.00181 0.00000 -0.00233 -0.00282 2.11114 A6 1.47776 0.00220 0.00000 0.00653 0.00621 1.48397 A7 2.05005 -0.00090 0.00000 -0.00124 -0.00113 2.04891 A8 1.58509 -0.00251 0.00000 -0.00822 -0.00810 1.57699 A9 1.65315 0.00773 0.00000 0.01399 0.01417 1.66732 A10 1.48596 -0.00794 0.00000 -0.01358 -0.01383 1.47213 A11 2.11396 0.00141 0.00000 0.01282 0.01253 2.12649 A12 2.11917 -0.00094 0.00000 -0.00654 -0.00721 2.11196 A13 1.72421 -0.00291 0.00000 -0.01654 -0.01709 1.70712 A14 2.05005 -0.00047 0.00000 -0.00628 -0.00683 2.04321 A15 1.45043 0.00379 0.00000 0.09436 0.09411 1.54454 A16 1.53209 0.00003 0.00000 -0.02562 -0.02547 1.50662 A17 1.67417 -0.00366 0.00000 -0.09579 -0.09524 1.57892 A18 2.05682 0.00156 0.00000 0.00565 0.00571 2.06254 A19 2.05682 0.00102 0.00000 -0.00175 -0.00168 2.05515 A20 2.16954 -0.00258 0.00000 -0.00390 -0.00428 2.16526 A21 1.50733 0.00035 0.00000 0.00059 0.00025 1.50758 A22 1.51329 0.00039 0.00000 0.00068 0.00078 1.51407 A23 1.69472 0.00729 0.00000 0.01021 0.01039 1.70512 A24 2.11917 -0.00023 0.00000 0.00523 0.00552 2.12470 A25 2.11396 0.00046 0.00000 -0.00434 -0.00477 2.10919 A26 2.05005 -0.00023 0.00000 -0.00090 -0.00082 2.04923 A27 1.44868 -0.00704 0.00000 -0.00994 -0.01023 1.43844 A28 1.65345 0.00127 0.00000 0.00036 -0.00010 1.65335 A29 1.49422 0.00247 0.00000 0.09072 0.09019 1.58441 A30 1.56149 -0.00166 0.00000 -0.03635 -0.03612 1.52537 A31 2.11396 0.00278 0.00000 0.01363 0.01262 2.12658 A32 2.11917 -0.00177 0.00000 -0.00664 -0.00725 2.11192 A33 2.05005 -0.00102 0.00000 -0.00699 -0.00705 2.04300 A34 1.62593 -0.00254 0.00000 -0.08730 -0.08714 1.53879 D1 0.00000 0.00394 0.00000 0.01090 0.01088 0.01088 D2 -3.14159 -0.00480 0.00000 -0.00346 -0.00339 3.13820 D3 -1.53061 0.00544 0.00000 0.01698 0.01705 -1.51356 D4 3.14159 0.00017 0.00000 -0.00957 -0.00963 3.13196 D5 0.00000 -0.00857 0.00000 -0.02393 -0.02391 -0.02391 D6 1.61098 0.00167 0.00000 -0.00348 -0.00346 1.60752 D7 3.14159 0.00123 0.00000 0.04749 0.04760 -3.09399 D8 0.00000 0.00027 0.00000 -0.01326 -0.01334 -0.01334 D9 1.61939 -0.00166 0.00000 -0.05510 -0.05501 1.56438 D10 0.00000 0.00501 0.00000 0.06796 0.06804 0.06804 D11 3.14159 0.00405 0.00000 0.00721 0.00711 -3.13449 D12 -1.52221 0.00211 0.00000 -0.03463 -0.03456 -1.55677 D13 1.53057 0.00670 0.00000 0.00626 0.00618 1.53675 D14 -1.61102 -0.00170 0.00000 -0.00755 -0.00751 -1.61853 D15 0.01887 -0.00059 0.00000 -0.00965 -0.00938 0.00948 D16 -2.14517 -0.00081 0.00000 0.01976 0.02025 -2.12491 D17 2.01769 -0.00006 0.00000 0.01561 0.01582 2.03351 D18 -0.03551 0.00063 0.00000 0.01685 0.01700 -0.01851 D19 -2.14688 0.00016 0.00000 0.02161 0.02215 -2.12473 D20 2.01058 0.00047 0.00000 0.01648 0.01670 2.02728 D21 -0.03627 0.00067 0.00000 0.01731 0.01741 -0.01886 D22 -1.53238 0.00029 0.00000 -0.04368 -0.04427 -1.57665 D23 1.60921 0.00121 0.00000 0.01474 0.01438 1.62359 D24 0.14540 -0.00094 0.00000 -0.00769 -0.00704 0.13837 D25 1.84264 0.00063 0.00000 0.02640 0.02636 1.86900 D26 -0.26113 -0.00135 0.00000 0.00239 0.00185 -0.25928 D27 -2.32066 -0.00046 0.00000 0.01492 0.01504 -2.30562 D28 1.84251 0.00174 0.00000 0.02202 0.02277 1.86527 D29 -0.26789 -0.00113 0.00000 0.00376 0.00306 -0.26482 D30 -2.32029 -0.00013 0.00000 0.01204 0.01259 -2.30770 D31 -1.46428 0.00350 0.00000 0.00837 0.00851 -1.45577 D32 0.00000 0.00421 0.00000 0.00887 0.00887 0.00887 D33 3.14159 -0.00522 0.00000 -0.00390 -0.00375 3.13785 D34 1.67731 -0.00044 0.00000 -0.01588 -0.01581 1.66150 D35 -3.14159 0.00027 0.00000 -0.01539 -0.01544 3.12615 D36 0.00000 -0.00916 0.00000 -0.02816 -0.02806 -0.02806 D37 1.61046 -0.00234 0.00000 -0.06031 -0.06018 1.55028 D38 3.14159 0.00147 0.00000 0.04682 0.04701 -3.09458 D39 0.00000 -0.00098 0.00000 -0.01705 -0.01708 -0.01708 D40 -1.53113 0.00159 0.00000 -0.03605 -0.03596 -1.56709 D41 0.00000 0.00541 0.00000 0.07108 0.07123 0.07123 D42 3.14159 0.00296 0.00000 0.00721 0.00714 -3.13445 D43 0.01902 -0.00058 0.00000 -0.00973 -0.00946 0.00956 D44 1.59036 0.00429 0.00000 -0.00341 -0.00355 1.58681 D45 -1.55123 -0.00478 0.00000 -0.01570 -0.01564 -1.56687 D46 0.14421 -0.00093 0.00000 -0.00630 -0.00586 0.13835 D47 -1.47700 -0.00377 0.00000 -0.06058 -0.06118 -1.53818 D48 1.66459 -0.00141 0.00000 0.00084 0.00050 1.66509 Item Value Threshold Converged? Maximum Force 0.026779 0.000450 NO RMS Force 0.006933 0.000300 NO Maximum Displacement 0.136643 0.001800 NO RMS Displacement 0.029702 0.001200 NO Predicted change in Energy=-1.385268D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053469 -0.364569 0.416761 2 1 0 0.272368 -0.627357 1.436830 3 6 0 -0.158712 -1.385258 -0.485054 4 1 0 -0.119469 -2.415036 -0.188622 5 1 0 -0.382337 -1.176613 -1.508513 6 6 0 0.026193 0.984056 0.089589 7 1 0 -0.225408 1.320003 -0.890234 8 1 0 0.205066 1.736344 0.832376 9 6 0 1.538084 0.115657 -2.211309 10 1 0 1.277594 0.255588 -3.245748 11 6 0 1.681448 -1.172921 -1.745124 12 1 0 1.548348 -2.022485 -2.385585 13 1 0 1.942568 -1.361034 -0.726484 14 6 0 1.681755 1.248453 -1.422010 15 1 0 1.979560 1.187921 -0.399906 16 1 0 1.552779 2.229506 -1.835161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075878 0.000000 3 C 1.378440 2.110422 0.000000 4 H 2.144950 2.447739 1.072313 0.000000 5 H 2.134484 3.066817 1.068181 1.828908 0.000000 6 C 1.388012 2.114784 2.445006 3.413568 2.718330 7 H 2.150300 3.074934 2.736248 3.801841 2.576817 8 H 2.146987 2.440692 3.407690 4.287390 3.782872 9 C 3.056379 3.932305 2.848125 3.639113 2.419070 10 H 3.911144 4.869970 3.518065 4.293021 2.797241 11 C 2.824445 3.522495 2.240324 2.684929 2.077307 12 H 3.582805 4.264430 2.632894 2.786100 2.283046 13 H 2.422529 2.829801 2.115243 2.377437 2.459830 14 C 2.938407 3.698378 3.346885 4.264599 3.185734 15 H 2.605187 3.095697 3.346746 4.175148 3.521163 16 H 3.748108 4.528470 4.221197 5.203774 3.931032 6 7 8 9 10 6 C 0.000000 7 H 1.065935 0.000000 8 H 1.072224 1.823741 0.000000 9 C 2.886878 2.511094 3.696969 0.000000 10 H 3.636090 2.990057 4.469234 1.075872 0.000000 11 C 3.280029 3.252938 4.157767 1.377793 2.110831 12 H 4.181236 4.068724 5.127229 2.145257 2.450062 13 H 3.136546 3.451796 3.878493 2.132822 3.066325 14 C 2.257371 1.981206 2.738777 1.388115 2.115455 15 H 2.024058 2.262687 2.228926 2.150775 3.075844 16 H 2.754319 2.209533 3.029074 2.147105 2.441687 11 12 13 14 15 11 C 0.000000 12 H 1.072225 0.000000 13 H 1.068268 1.829083 0.000000 14 C 2.442837 3.412523 2.713154 0.000000 15 H 2.733506 3.799418 2.570058 1.066324 0.000000 16 H 3.406049 4.287472 3.777973 1.072284 1.824006 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 -1.517691 0.085364 0.199974 2 1 0 -2.229703 0.090485 1.006526 3 6 0 -1.167304 -1.129717 -0.348574 4 1 0 -1.592663 -2.049192 0.002838 5 1 0 -0.467084 -1.187962 -1.153129 6 6 0 -0.993273 1.304882 -0.205411 7 1 0 -0.316264 1.381254 -1.025194 8 1 0 -1.298312 2.220202 0.262355 9 6 0 1.502171 -0.146601 -0.209997 10 1 0 2.174081 -0.273553 -1.040611 11 6 0 0.952903 -1.273993 0.360622 12 1 0 1.185627 -2.257660 0.002982 13 1 0 0.283258 -1.197669 1.189445 14 6 0 1.221508 1.148856 0.202171 15 1 0 0.598452 1.348843 1.044105 16 1 0 1.672731 1.992507 -0.282024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6560234 3.5349077 2.2234458 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3745307888 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.001157 -0.004792 -0.010366 Ang= -1.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724280. 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(RHF) = -231.549732709 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0013 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 -0.020466973 0.016840234 0.003599988 2 1 0.002650343 -0.000017945 -0.000372095 3 6 0.011733410 0.006608077 -0.019210341 4 1 -0.001791360 0.000248847 0.000550374 5 1 -0.030552654 -0.003243295 0.009922387 6 6 -0.006030691 -0.014972709 -0.005657291 7 1 -0.031014468 0.001032941 0.010503750 8 1 0.000978909 0.000077983 0.000015887 9 6 0.024091647 0.014394970 0.000570125 10 1 -0.002440031 0.000074488 0.000429514 11 6 -0.010657731 -0.002251402 0.019863055 12 1 0.004319521 0.000469045 -0.001147355 13 1 0.028202488 -0.001615740 -0.010833524 14 6 0.004258725 -0.019805368 0.000489206 15 1 0.028504281 0.002000673 -0.009082464 16 1 -0.001785416 0.000159199 0.000358782 ------------------------------------------------------------------- Cartesian Forces: Max 0.031014468 RMS 0.012282790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021758234 RMS 0.005349372 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 --- -0.05336 0.00129 0.00664 0.01190 0.01418 Eigenvalues --- 0.01582 0.01691 0.01747 0.02440 0.02506 Eigenvalues --- 0.02606 0.02640 0.02833 0.03080 0.03205 Eigenvalues --- 0.04615 0.05024 0.05771 0.06427 0.07170 Eigenvalues --- 0.08420 0.08924 0.09020 0.10422 0.15052 Eigenvalues --- 0.15232 0.15326 0.17970 0.31698 0.32303 Eigenvalues --- 0.33079 0.36566 0.38653 0.39077 0.39794 Eigenvalues --- 0.40221 0.40294 0.40325 0.40445 0.44120 Eigenvalues --- 0.48133 0.54120 Eigenvectors required to have negative eigenvalues: A10 A23 A9 A27 A29 1 -0.25335 0.25052 0.24881 -0.24718 -0.18385 A17 A15 A34 D13 D5 1 0.18073 -0.18006 0.17675 0.17212 -0.16526 RFO step: Lambda0=2.024789057D-03 Lambda=-3.93935290D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.02934029 RMS(Int)= 0.00079145 Iteration 2 RMS(Cart)= 0.00087776 RMS(Int)= 0.00025857 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00025857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00019 0.00000 0.00031 0.00031 2.03342 R2 2.60487 0.00094 0.00000 -0.00994 -0.01004 2.59483 R3 2.62296 -0.01646 0.00000 -0.00092 -0.00082 2.62214 R4 2.02638 -0.00015 0.00000 0.00003 0.00003 2.02641 R5 2.01857 -0.00955 0.00000 -0.00771 -0.00779 2.01078 R6 3.99723 0.01522 0.00000 0.10114 0.10113 4.09835 R7 3.92554 0.01685 0.00000 0.10937 0.10929 4.03483 R8 2.01433 -0.00558 0.00000 -0.01061 -0.01040 2.00392 R9 2.02621 0.00023 0.00000 0.00005 0.00005 2.02626 R10 3.82491 0.01943 0.00000 0.10012 0.10014 3.92505 R11 3.74394 0.02176 0.00000 0.11226 0.11233 3.85626 R12 2.03310 0.00019 0.00000 0.00034 0.00034 2.03344 R13 2.60365 -0.00044 0.00000 -0.01035 -0.01046 2.59319 R14 2.62316 -0.01566 0.00000 -0.00090 -0.00081 2.62235 R15 2.02621 -0.00022 0.00000 -0.00004 -0.00004 2.02617 R16 2.01873 -0.00991 0.00000 -0.00739 -0.00751 2.01122 R17 2.01506 -0.00495 0.00000 -0.01007 -0.01004 2.00502 R18 2.02632 0.00022 0.00000 0.00007 0.00007 2.02639 A1 2.06093 0.00067 0.00000 0.00245 0.00254 2.06347 A2 2.05421 0.00051 0.00000 -0.00035 -0.00026 2.05395 A3 2.16786 -0.00123 0.00000 -0.00249 -0.00287 2.16499 A4 2.12305 -0.00053 0.00000 0.00230 0.00236 2.12541 A5 2.11114 0.00107 0.00000 -0.00174 -0.00244 2.10870 A6 1.48397 0.00144 0.00000 0.00132 0.00117 1.48514 A7 2.04891 -0.00063 0.00000 -0.00103 -0.00105 2.04787 A8 1.57699 -0.00213 0.00000 -0.01131 -0.01127 1.56572 A9 1.66732 0.00700 0.00000 0.04451 0.04467 1.71199 A10 1.47213 -0.00715 0.00000 -0.04481 -0.04492 1.42721 A11 2.12649 0.00110 0.00000 0.00733 0.00685 2.13334 A12 2.11196 -0.00072 0.00000 -0.00497 -0.00558 2.10638 A13 1.70712 -0.00264 0.00000 -0.02049 -0.02095 1.68617 A14 2.04321 -0.00051 0.00000 -0.00555 -0.00613 2.03708 A15 1.54454 0.00557 0.00000 0.09550 0.09540 1.63994 A16 1.50662 -0.00064 0.00000 -0.02108 -0.02092 1.48570 A17 1.57892 -0.00547 0.00000 -0.09647 -0.09609 1.48284 A18 2.06254 0.00096 0.00000 0.00322 0.00329 2.06582 A19 2.05515 0.00070 0.00000 -0.00005 0.00002 2.05517 A20 2.16526 -0.00173 0.00000 -0.00367 -0.00407 2.16118 A21 1.50758 -0.00002 0.00000 -0.00521 -0.00532 1.50226 A22 1.51407 0.00018 0.00000 -0.00143 -0.00139 1.51267 A23 1.70512 0.00657 0.00000 0.04110 0.04121 1.74632 A24 2.12470 -0.00007 0.00000 0.00311 0.00317 2.12787 A25 2.10919 0.00016 0.00000 -0.00308 -0.00357 2.10562 A26 2.04923 -0.00017 0.00000 -0.00044 -0.00064 2.04859 A27 1.43844 -0.00640 0.00000 -0.04058 -0.04080 1.39764 A28 1.65335 0.00054 0.00000 -0.00642 -0.00680 1.64655 A29 1.58441 0.00446 0.00000 0.09151 0.09119 1.67560 A30 1.52537 -0.00197 0.00000 -0.02971 -0.02949 1.49589 A31 2.12658 0.00188 0.00000 0.00706 0.00601 2.13259 A32 2.11192 -0.00124 0.00000 -0.00495 -0.00552 2.10640 A33 2.04300 -0.00084 0.00000 -0.00557 -0.00573 2.03727 A34 1.53879 -0.00449 0.00000 -0.08886 -0.08884 1.44995 D1 0.01088 0.00331 0.00000 0.01916 0.01914 0.03002 D2 3.13820 -0.00409 0.00000 -0.02086 -0.02085 3.11736 D3 -1.51356 0.00487 0.00000 0.03196 0.03201 -1.48155 D4 3.13196 0.00010 0.00000 -0.00357 -0.00360 3.12836 D5 -0.02391 -0.00731 0.00000 -0.04359 -0.04359 -0.06749 D6 1.60752 0.00166 0.00000 0.00923 0.00926 1.61678 D7 -3.09399 0.00238 0.00000 0.04724 0.04727 -3.04672 D8 -0.01334 -0.00032 0.00000 -0.01690 -0.01698 -0.03032 D9 1.56438 -0.00277 0.00000 -0.05472 -0.05463 1.50975 D10 0.06804 0.00558 0.00000 0.06985 0.06987 0.13791 D11 -3.13449 0.00288 0.00000 0.00572 0.00562 -3.12887 D12 -1.55677 0.00043 0.00000 -0.03210 -0.03203 -1.58880 D13 1.53675 0.00544 0.00000 0.02200 0.02189 1.55863 D14 -1.61853 -0.00166 0.00000 -0.01635 -0.01635 -1.63488 D15 0.00948 -0.00049 0.00000 -0.00595 -0.00582 0.00366 D16 -2.12491 -0.00007 0.00000 0.01464 0.01481 -2.11010 D17 2.03351 0.00031 0.00000 0.01127 0.01136 2.04487 D18 -0.01851 0.00078 0.00000 0.01102 0.01113 -0.00739 D19 -2.12473 0.00060 0.00000 0.01473 0.01509 -2.10964 D20 2.02728 0.00069 0.00000 0.01088 0.01115 2.03843 D21 -0.01886 0.00080 0.00000 0.01127 0.01135 -0.00751 D22 -1.57665 -0.00114 0.00000 -0.04183 -0.04234 -1.61899 D23 1.62359 0.00147 0.00000 0.01990 0.01951 1.64311 D24 0.13837 -0.00071 0.00000 -0.00596 -0.00549 0.13287 D25 1.86900 0.00089 0.00000 0.02128 0.02109 1.89009 D26 -0.25928 -0.00088 0.00000 0.00111 0.00073 -0.25855 D27 -2.30562 0.00007 0.00000 0.01356 0.01356 -2.29206 D28 1.86527 0.00169 0.00000 0.01852 0.01893 1.88420 D29 -0.26482 -0.00071 0.00000 0.00214 0.00164 -0.26318 D30 -2.30770 0.00031 0.00000 0.01151 0.01188 -2.29582 D31 -1.45577 0.00329 0.00000 0.02378 0.02385 -1.43193 D32 0.00887 0.00350 0.00000 0.01842 0.01841 0.02728 D33 3.13785 -0.00435 0.00000 -0.02098 -0.02089 3.11696 D34 1.66150 -0.00011 0.00000 -0.00130 -0.00125 1.66025 D35 3.12615 0.00010 0.00000 -0.00666 -0.00670 3.11945 D36 -0.02806 -0.00774 0.00000 -0.04605 -0.04599 -0.07406 D37 1.55028 -0.00332 0.00000 -0.05846 -0.05832 1.49197 D38 -3.09458 0.00254 0.00000 0.04671 0.04675 -3.04783 D39 -0.01708 -0.00123 0.00000 -0.01946 -0.01950 -0.03658 D40 -1.56709 0.00007 0.00000 -0.03352 -0.03340 -1.60049 D41 0.07123 0.00592 0.00000 0.07165 0.07167 0.14290 D42 -3.13445 0.00215 0.00000 0.00548 0.00542 -3.12903 D43 0.00956 -0.00049 0.00000 -0.00598 -0.00586 0.00370 D44 1.58681 0.00344 0.00000 0.01207 0.01191 1.59872 D45 -1.56687 -0.00407 0.00000 -0.02565 -0.02563 -1.59250 D46 0.13835 -0.00070 0.00000 -0.00497 -0.00467 0.13368 D47 -1.53818 -0.00428 0.00000 -0.05524 -0.05570 -1.59389 D48 1.66509 -0.00063 0.00000 0.00844 0.00809 1.67318 Item Value Threshold Converged? Maximum Force 0.021758 0.000450 NO RMS Force 0.005349 0.000300 NO Maximum Displacement 0.134961 0.001800 NO RMS Displacement 0.029746 0.001200 NO Predicted change in Energy=-1.421027D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052727 -0.355857 0.398061 2 1 0 0.300456 -0.607302 1.414561 3 6 0 -0.163119 -1.380419 -0.490283 4 1 0 -0.117274 -2.408428 -0.188648 5 1 0 -0.431944 -1.178997 -1.499929 6 6 0 0.019932 0.988553 0.056219 7 1 0 -0.296827 1.321561 -0.899439 8 1 0 0.208119 1.745111 0.792374 9 6 0 1.541766 0.111253 -2.192979 10 1 0 1.257475 0.264109 -3.219478 11 6 0 1.689402 -1.176436 -1.742249 12 1 0 1.554021 -2.021942 -2.387552 13 1 0 1.991185 -1.369099 -0.739989 14 6 0 1.682563 1.232529 -1.387628 15 1 0 2.040134 1.171002 -0.390580 16 1 0 1.544690 2.216618 -1.790657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076042 0.000000 3 C 1.373125 2.107378 0.000000 4 H 2.141536 2.447209 1.072329 0.000000 5 H 2.124814 3.059003 1.064060 1.824822 0.000000 6 C 1.387577 2.114365 2.438073 3.408558 2.706301 7 H 2.149284 3.071132 2.736052 3.801352 2.575196 8 H 2.143291 2.435055 3.398818 4.280207 3.770245 9 C 3.024718 3.882205 2.833882 3.621954 2.457762 10 H 3.862948 4.811399 3.488705 4.268292 2.809544 11 C 2.816555 3.495501 2.245186 2.682454 2.135143 12 H 3.576222 4.246020 2.638133 2.788866 2.332914 13 H 2.465652 2.842707 2.168756 2.414494 2.546606 14 C 2.892754 3.625943 3.322539 4.234801 3.209239 15 H 2.627364 3.073659 3.372538 4.184198 3.586687 16 H 3.692434 4.449277 4.188825 5.169102 3.939773 6 7 8 9 10 6 C 0.000000 7 H 1.060430 0.000000 8 H 1.072249 1.815653 0.000000 9 C 2.853862 2.553138 3.655193 0.000000 10 H 3.575824 2.986074 4.403347 1.076051 0.000000 11 C 3.272429 3.300821 4.141732 1.372259 2.108064 12 H 4.169955 4.101113 5.110192 2.142085 2.450728 13 H 3.174635 3.535544 3.902021 2.122404 3.058360 14 C 2.215527 2.040647 2.681256 1.387687 2.115233 15 H 2.077049 2.396454 2.255052 2.149437 3.072080 16 H 2.691465 2.233065 2.946318 2.143463 2.436455 11 12 13 14 15 11 C 0.000000 12 H 1.072205 0.000000 13 H 1.064292 1.825316 0.000000 14 C 2.434936 3.407045 2.698732 0.000000 15 H 2.731389 3.797248 2.564488 1.061012 0.000000 16 H 3.396484 4.280393 3.763062 1.072321 1.816314 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 -1.499858 0.068532 0.211125 2 1 0 -2.176391 0.071684 1.047880 3 6 0 -1.154925 -1.140627 -0.340627 4 1 0 -1.561637 -2.063825 0.022936 5 1 0 -0.506466 -1.190436 -1.182793 6 6 0 -0.991643 1.288546 -0.211549 7 1 0 -0.387764 1.379905 -1.078437 8 1 0 -1.290115 2.200820 0.266351 9 6 0 1.487784 -0.124572 -0.219726 10 1 0 2.130052 -0.225473 -1.077161 11 6 0 0.977722 -1.263830 0.350384 12 1 0 1.221312 -2.240511 -0.018915 13 1 0 0.356823 -1.207594 1.212961 14 6 0 1.179644 1.158620 0.209393 15 1 0 0.622875 1.340286 1.094126 16 1 0 1.598963 2.015130 -0.280949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6493521 3.5898127 2.2543211 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9929437537 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.001012 -0.004466 -0.006672 Ang= -0.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724296. 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(RHF) = -231.564048880 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0012 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 -0.019339151 0.009917739 0.004683973 2 1 0.002764644 -0.000048833 -0.000557912 3 6 0.010757238 0.005932137 -0.014550414 4 1 -0.001634312 0.000202642 0.000631019 5 1 -0.027125919 -0.002831225 0.006279603 6 6 0.001586208 -0.008375208 -0.009020935 7 1 -0.030486276 0.001322322 0.006626789 8 1 0.000045508 0.000290778 0.000110727 9 6 0.021696603 0.009038636 -0.002435330 10 1 -0.002568787 -0.000055881 0.000586320 11 6 -0.009764343 -0.001088017 0.015482811 12 1 0.003638701 0.000449228 -0.001141315 13 1 0.025142316 -0.002363685 -0.007193088 14 6 -0.002352867 -0.013920408 0.005888151 15 1 0.028340749 0.001223362 -0.005707485 16 1 -0.000700314 0.000306412 0.000317086 ------------------------------------------------------------------- Cartesian Forces: Max 0.030486276 RMS 0.010663584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017857735 RMS 0.004411894 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.05627 0.00089 0.00664 0.01193 0.01416 Eigenvalues --- 0.01580 0.01690 0.01744 0.02434 0.02501 Eigenvalues --- 0.02606 0.02640 0.02832 0.03097 0.03202 Eigenvalues --- 0.04585 0.04990 0.05749 0.06429 0.07135 Eigenvalues --- 0.08398 0.08862 0.09003 0.10379 0.15036 Eigenvalues --- 0.15215 0.15297 0.17926 0.31439 0.32291 Eigenvalues --- 0.32981 0.36531 0.38650 0.39076 0.39777 Eigenvalues --- 0.40220 0.40293 0.40322 0.40444 0.44107 Eigenvalues --- 0.48127 0.54112 Eigenvectors required to have negative eigenvalues: A10 A23 A9 A27 A29 1 -0.23488 0.23344 0.23143 -0.23045 -0.19993 A17 A15 A34 D47 D13 1 0.19770 -0.19727 0.19332 0.16787 0.16553 RFO step: Lambda0=6.950680130D-05 Lambda=-3.69853215D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.03019571 RMS(Int)= 0.00082962 Iteration 2 RMS(Cart)= 0.00085050 RMS(Int)= 0.00024604 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00024604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03342 0.00012 0.00000 0.00015 0.00015 2.03358 R2 2.59483 0.00038 0.00000 0.00117 0.00115 2.59598 R3 2.62214 -0.00946 0.00000 -0.00518 -0.00515 2.61699 R4 2.02641 -0.00009 0.00000 -0.00004 -0.00004 2.02637 R5 2.01078 -0.00552 0.00000 -0.00520 -0.00518 2.00560 R6 4.09835 0.01315 0.00000 0.08531 0.08533 4.18369 R7 4.03483 0.01446 0.00000 0.09393 0.09392 4.12875 R8 2.00392 -0.00291 0.00000 -0.00470 -0.00459 1.99933 R9 2.02626 0.00029 0.00000 0.00036 0.00036 2.02662 R10 3.92505 0.01599 0.00000 0.09834 0.09835 4.02340 R11 3.85626 0.01786 0.00000 0.10975 0.10973 3.96599 R12 2.03344 0.00011 0.00000 0.00020 0.00020 2.03365 R13 2.59319 -0.00043 0.00000 0.00130 0.00127 2.59446 R14 2.62235 -0.00894 0.00000 -0.00513 -0.00511 2.61724 R15 2.02617 -0.00013 0.00000 -0.00003 -0.00003 2.02614 R16 2.01122 -0.00580 0.00000 -0.00500 -0.00507 2.00615 R17 2.00502 -0.00249 0.00000 -0.00437 -0.00441 2.00061 R18 2.02639 0.00025 0.00000 0.00031 0.00031 2.02670 A1 2.06347 0.00043 0.00000 0.00066 0.00072 2.06419 A2 2.05395 0.00041 0.00000 0.00292 0.00299 2.05694 A3 2.16499 -0.00095 0.00000 -0.00449 -0.00490 2.16009 A4 2.12541 -0.00034 0.00000 -0.00053 -0.00086 2.12455 A5 2.10870 0.00057 0.00000 -0.00018 -0.00128 2.10742 A6 1.48514 0.00086 0.00000 -0.00259 -0.00264 1.48250 A7 2.04787 -0.00051 0.00000 -0.00223 -0.00258 2.04528 A8 1.56572 -0.00182 0.00000 -0.01488 -0.01490 1.55082 A9 1.71199 0.00648 0.00000 0.07441 0.07448 1.78647 A10 1.42721 -0.00658 0.00000 -0.07512 -0.07506 1.35214 A11 2.13334 0.00069 0.00000 -0.00023 -0.00080 2.13254 A12 2.10638 -0.00060 0.00000 -0.00201 -0.00244 2.10394 A13 1.68617 -0.00240 0.00000 -0.02181 -0.02206 1.66411 A14 2.03708 -0.00052 0.00000 -0.00413 -0.00471 2.03237 A15 1.63994 0.00698 0.00000 0.08737 0.08746 1.72740 A16 1.48570 -0.00104 0.00000 -0.01296 -0.01285 1.47285 A17 1.48284 -0.00688 0.00000 -0.08768 -0.08754 1.39529 A18 2.06582 0.00061 0.00000 0.00064 0.00071 2.06653 A19 2.05517 0.00054 0.00000 0.00251 0.00258 2.05775 A20 2.16118 -0.00128 0.00000 -0.00422 -0.00465 2.15653 A21 1.50226 -0.00029 0.00000 -0.00927 -0.00927 1.49298 A22 1.51267 0.00004 0.00000 -0.00367 -0.00371 1.50897 A23 1.74632 0.00607 0.00000 0.07121 0.07120 1.81752 A24 2.12787 -0.00005 0.00000 -0.00044 -0.00078 2.12709 A25 2.10562 0.00001 0.00000 -0.00089 -0.00168 2.10394 A26 2.04859 -0.00024 0.00000 -0.00153 -0.00226 2.04633 A27 1.39764 -0.00596 0.00000 -0.07047 -0.07060 1.32705 A28 1.64655 -0.00002 0.00000 -0.01142 -0.01166 1.63489 A29 1.67560 0.00605 0.00000 0.08307 0.08301 1.75861 A30 1.49589 -0.00203 0.00000 -0.01829 -0.01810 1.47778 A31 2.13259 0.00111 0.00000 -0.00023 -0.00115 2.13144 A32 2.10640 -0.00092 0.00000 -0.00221 -0.00263 2.10378 A33 2.03727 -0.00071 0.00000 -0.00433 -0.00464 2.03263 A34 1.44995 -0.00604 0.00000 -0.08120 -0.08134 1.36861 D1 0.03002 0.00286 0.00000 0.02739 0.02738 0.05740 D2 3.11736 -0.00361 0.00000 -0.03859 -0.03859 3.07877 D3 -1.48155 0.00443 0.00000 0.04654 0.04655 -1.43500 D4 3.12836 -0.00004 0.00000 0.00178 0.00178 3.13014 D5 -0.06749 -0.00651 0.00000 -0.06420 -0.06418 -0.13168 D6 1.61678 0.00153 0.00000 0.02093 0.02096 1.63774 D7 -3.04672 0.00328 0.00000 0.04176 0.04174 -3.00498 D8 -0.03032 -0.00099 0.00000 -0.02067 -0.02070 -0.05102 D9 1.50975 -0.00368 0.00000 -0.04887 -0.04882 1.46093 D10 0.13791 0.00616 0.00000 0.06730 0.06729 0.20520 D11 -3.12887 0.00189 0.00000 0.00486 0.00485 -3.12402 D12 -1.58880 -0.00079 0.00000 -0.02334 -0.02327 -1.61208 D13 1.55863 0.00448 0.00000 0.03930 0.03923 1.59787 D14 -1.63488 -0.00171 0.00000 -0.02378 -0.02378 -1.65866 D15 0.00366 -0.00045 0.00000 -0.00187 -0.00187 0.00179 D16 -2.11010 0.00030 0.00000 0.00523 0.00504 -2.10506 D17 2.04487 0.00050 0.00000 0.00406 0.00408 2.04895 D18 -0.00739 0.00086 0.00000 0.00357 0.00368 -0.00371 D19 -2.10964 0.00077 0.00000 0.00433 0.00446 -2.10518 D20 2.03843 0.00080 0.00000 0.00330 0.00369 2.04212 D21 -0.00751 0.00088 0.00000 0.00364 0.00375 -0.00376 D22 -1.61899 -0.00236 0.00000 -0.03562 -0.03576 -1.65475 D23 1.64311 0.00176 0.00000 0.02436 0.02413 1.66723 D24 0.13287 -0.00055 0.00000 -0.00465 -0.00440 0.12847 D25 1.89009 0.00109 0.00000 0.01288 0.01260 1.90269 D26 -0.25855 -0.00051 0.00000 0.00053 0.00041 -0.25814 D27 -2.29206 0.00048 0.00000 0.01044 0.01027 -2.28179 D28 1.88420 0.00171 0.00000 0.01228 0.01237 1.89657 D29 -0.26318 -0.00037 0.00000 0.00131 0.00113 -0.26205 D30 -2.29582 0.00069 0.00000 0.00975 0.00982 -2.28600 D31 -1.43193 0.00314 0.00000 0.03876 0.03875 -1.39317 D32 0.02728 0.00302 0.00000 0.02859 0.02858 0.05586 D33 3.11696 -0.00375 0.00000 -0.03854 -0.03849 3.07847 D34 1.66025 0.00007 0.00000 0.01264 0.01263 1.67288 D35 3.11945 -0.00005 0.00000 0.00246 0.00246 3.12191 D36 -0.07406 -0.00681 0.00000 -0.06467 -0.06461 -0.13866 D37 1.49197 -0.00406 0.00000 -0.05036 -0.05023 1.44173 D38 -3.04783 0.00336 0.00000 0.04152 0.04144 -3.00639 D39 -0.03658 -0.00164 0.00000 -0.02221 -0.02223 -0.05881 D40 -1.60049 -0.00102 0.00000 -0.02433 -0.02419 -1.62468 D41 0.14290 0.00641 0.00000 0.06755 0.06749 0.21039 D42 -3.12903 0.00141 0.00000 0.00382 0.00382 -3.12522 D43 0.00370 -0.00045 0.00000 -0.00188 -0.00189 0.00181 D44 1.59872 0.00283 0.00000 0.02953 0.02947 1.62819 D45 -1.59250 -0.00363 0.00000 -0.03460 -0.03454 -1.62703 D46 0.13368 -0.00054 0.00000 -0.00405 -0.00392 0.12976 D47 -1.59389 -0.00469 0.00000 -0.04462 -0.04473 -1.63862 D48 1.67318 0.00014 0.00000 0.01659 0.01636 1.68954 Item Value Threshold Converged? Maximum Force 0.017858 0.000450 NO RMS Force 0.004412 0.000300 NO Maximum Displacement 0.126845 0.001800 NO RMS Displacement 0.030580 0.001200 NO Predicted change in Energy=-1.414963D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058149 -0.346175 0.374736 2 1 0 0.336063 -0.595090 1.384115 3 6 0 -0.157157 -1.372440 -0.512715 4 1 0 -0.105789 -2.399843 -0.209972 5 1 0 -0.487684 -1.174265 -1.501590 6 6 0 0.015254 0.993657 0.027141 7 1 0 -0.363950 1.322372 -0.904266 8 1 0 0.207455 1.753176 0.759479 9 6 0 1.538505 0.107018 -2.168650 10 1 0 1.228596 0.263072 -3.187336 11 6 0 1.686079 -1.182525 -1.721174 12 1 0 1.550800 -2.025737 -2.369462 13 1 0 2.044960 -1.375752 -0.740927 14 6 0 1.682723 1.220193 -1.357345 15 1 0 2.097517 1.158368 -0.385274 16 1 0 1.541785 2.206227 -1.754955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076123 0.000000 3 C 1.373734 2.108436 0.000000 4 H 2.141567 2.448158 1.072310 0.000000 5 H 2.122326 3.056354 1.061318 1.821033 0.000000 6 C 1.384852 2.113863 2.433020 3.403927 2.699973 7 H 2.144309 3.066491 2.730950 3.795204 2.570078 8 H 2.139532 2.433324 3.394245 4.276158 3.763717 9 C 2.977525 3.815884 2.793956 3.581128 2.488393 10 H 3.798617 4.736162 3.427654 4.211460 2.802373 11 C 2.782531 3.436633 2.212230 2.641285 2.184841 12 H 3.546767 4.196627 2.606036 2.747296 2.373524 13 H 2.500431 2.836472 2.213913 2.440573 2.652073 14 C 2.844795 3.553077 3.289423 4.197606 3.234950 15 H 2.645806 3.050914 3.391870 4.188812 3.656583 16 H 3.640264 4.376632 4.151677 5.130044 3.951034 6 7 8 9 10 6 C 0.000000 7 H 1.058002 0.000000 8 H 1.072441 1.811117 0.000000 9 C 2.815657 2.587487 3.613236 0.000000 10 H 3.512665 2.978377 4.340564 1.076159 0.000000 11 C 3.253311 3.338333 4.118047 1.372929 2.109188 12 H 4.149500 4.125881 5.086751 2.142223 2.451812 13 H 3.213057 3.620690 3.926556 2.119787 3.055669 14 C 2.179122 2.098712 2.634660 1.384981 2.114516 15 H 2.129092 2.520926 2.288360 2.144355 3.067267 16 H 2.641304 2.266428 2.882372 2.139588 2.434267 11 12 13 14 15 11 C 0.000000 12 H 1.072187 0.000000 13 H 1.061609 1.821757 0.000000 14 C 2.430110 3.402623 2.692604 0.000000 15 H 2.726479 3.791362 2.559495 1.058677 0.000000 16 H 3.391991 4.276356 3.756596 1.072484 1.811870 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 -1.474006 0.059125 0.222971 2 1 0 -2.112836 0.055304 1.088952 3 6 0 -1.128059 -1.147273 -0.335662 4 1 0 -1.518557 -2.073875 0.036854 5 1 0 -0.547146 -1.187659 -1.222964 6 6 0 -0.985527 1.278586 -0.215338 7 1 0 -0.454064 1.378851 -1.124657 8 1 0 -1.278350 2.189180 0.269640 9 6 0 1.463985 -0.109792 -0.230163 10 1 0 2.072464 -0.198253 -1.113365 11 6 0 0.974531 -1.257182 0.343304 12 1 0 1.223415 -2.229413 -0.034066 13 1 0 0.418788 -1.214158 1.246805 14 6 0 1.147743 1.163303 0.214128 15 1 0 0.657775 1.331803 1.137349 16 1 0 1.546518 2.027622 -0.279988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6349687 3.6853657 2.3011690 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9419216335 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000854 -0.004173 -0.004072 Ang= -0.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724378. 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(RHF) = -231.578058695 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0012 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 -0.019215688 0.005570243 0.005966339 2 1 0.003025599 -0.000039709 -0.000792906 3 6 0.012102467 0.005844685 -0.012268462 4 1 -0.001776765 0.000096862 0.000752915 5 1 -0.024716564 -0.002408236 0.003808155 6 6 0.005479559 -0.004972513 -0.010368231 7 1 -0.028371942 0.001470499 0.004529679 8 1 -0.000541662 0.000352634 0.000224637 9 6 0.020775848 0.005807448 -0.004843002 10 1 -0.002826472 -0.000153455 0.000799231 11 6 -0.011148521 -0.000051860 0.013449788 12 1 0.003359830 0.000382389 -0.001225019 13 1 0.022974360 -0.002679096 -0.004638409 14 6 -0.005663251 -0.010507364 0.008232206 15 1 0.026535831 0.000908785 -0.003822234 16 1 0.000007373 0.000378688 0.000195312 ------------------------------------------------------------------- Cartesian Forces: Max 0.028371942 RMS 0.009899735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015107303 RMS 0.003844441 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05623 0.00395 0.00665 0.01201 0.01412 Eigenvalues --- 0.01576 0.01688 0.01746 0.02450 0.02496 Eigenvalues --- 0.02602 0.02646 0.02839 0.03099 0.03198 Eigenvalues --- 0.04541 0.04942 0.05702 0.06358 0.07072 Eigenvalues --- 0.08359 0.08758 0.08949 0.10299 0.15008 Eigenvalues --- 0.15184 0.15251 0.17849 0.30992 0.32280 Eigenvalues --- 0.32789 0.36476 0.38646 0.39075 0.39929 Eigenvalues --- 0.40220 0.40293 0.40321 0.40452 0.44084 Eigenvalues --- 0.48117 0.54110 Eigenvectors required to have negative eigenvalues: A10 A23 A9 A27 A29 1 0.22328 -0.22255 -0.22048 0.21997 0.20818 A17 A15 A34 D47 D22 1 -0.20645 0.20637 -0.20219 -0.17576 -0.16763 RFO step: Lambda0=2.677577154D-05 Lambda=-3.29324186D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.03078557 RMS(Int)= 0.00090611 Iteration 2 RMS(Cart)= 0.00087301 RMS(Int)= 0.00029911 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00029911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03358 0.00005 0.00000 -0.00010 -0.00010 2.03348 R2 2.59598 -0.00010 0.00000 0.00478 0.00478 2.60076 R3 2.61699 -0.00553 0.00000 -0.00614 -0.00613 2.61086 R4 2.02637 0.00003 0.00000 0.00023 0.00023 2.02660 R5 2.00560 -0.00249 0.00000 -0.00124 -0.00120 2.00440 R6 4.18369 0.01114 0.00000 0.07643 0.07646 4.26015 R7 4.12875 0.01225 0.00000 0.08553 0.08554 4.21429 R8 1.99933 -0.00085 0.00000 0.00032 0.00040 1.99973 R9 2.02662 0.00031 0.00000 0.00067 0.00067 2.02729 R10 4.02340 0.01359 0.00000 0.10036 0.10038 4.12378 R11 3.96599 0.01511 0.00000 0.11096 0.11089 4.07688 R12 2.03365 0.00004 0.00000 -0.00006 -0.00006 2.03359 R13 2.59446 -0.00063 0.00000 0.00499 0.00498 2.59944 R14 2.61724 -0.00521 0.00000 -0.00610 -0.00611 2.61113 R15 2.02614 0.00002 0.00000 0.00027 0.00027 2.02641 R16 2.00615 -0.00267 0.00000 -0.00117 -0.00123 2.00492 R17 2.00061 -0.00061 0.00000 0.00037 0.00033 2.00094 R18 2.02670 0.00027 0.00000 0.00061 0.00061 2.02731 A1 2.06419 0.00040 0.00000 0.00083 0.00086 2.06505 A2 2.05694 0.00046 0.00000 0.00463 0.00466 2.06160 A3 2.16009 -0.00103 0.00000 -0.00731 -0.00781 2.15228 A4 2.12455 -0.00037 0.00000 -0.00232 -0.00286 2.12169 A5 2.10742 0.00028 0.00000 -0.00135 -0.00284 2.10458 A6 1.48250 0.00063 0.00000 -0.00066 -0.00075 1.48175 A7 2.04528 -0.00053 0.00000 -0.00425 -0.00485 2.04043 A8 1.55082 -0.00152 0.00000 -0.01525 -0.01529 1.53552 A9 1.78647 0.00621 0.00000 0.08472 0.08481 1.87127 A10 1.35214 -0.00626 0.00000 -0.08528 -0.08522 1.26693 A11 2.13254 0.00042 0.00000 -0.00342 -0.00402 2.12851 A12 2.10394 -0.00058 0.00000 -0.00118 -0.00154 2.10240 A13 1.66411 -0.00213 0.00000 -0.02121 -0.02136 1.64275 A14 2.03237 -0.00058 0.00000 -0.00475 -0.00532 2.02705 A15 1.72740 0.00711 0.00000 0.08153 0.08166 1.80907 A16 1.47285 -0.00104 0.00000 -0.00845 -0.00836 1.46449 A17 1.39529 -0.00701 0.00000 -0.08114 -0.08109 1.31421 A18 2.06653 0.00050 0.00000 0.00045 0.00049 2.06702 A19 2.05775 0.00056 0.00000 0.00405 0.00408 2.06184 A20 2.15653 -0.00125 0.00000 -0.00653 -0.00705 2.14949 A21 1.49298 -0.00022 0.00000 -0.00635 -0.00636 1.48662 A22 1.50897 -0.00003 0.00000 -0.00452 -0.00458 1.50438 A23 1.81752 0.00579 0.00000 0.08116 0.08112 1.89864 A24 2.12709 -0.00020 0.00000 -0.00264 -0.00319 2.12390 A25 2.10394 -0.00003 0.00000 -0.00138 -0.00255 2.10139 A26 2.04633 -0.00040 0.00000 -0.00397 -0.00499 2.04134 A27 1.32705 -0.00573 0.00000 -0.08059 -0.08070 1.24634 A28 1.63489 -0.00032 0.00000 -0.01294 -0.01310 1.62178 A29 1.75861 0.00632 0.00000 0.07713 0.07715 1.83576 A30 1.47778 -0.00178 0.00000 -0.01207 -0.01192 1.46586 A31 2.13144 0.00061 0.00000 -0.00354 -0.00438 2.12706 A32 2.10378 -0.00077 0.00000 -0.00137 -0.00172 2.10206 A33 2.03263 -0.00066 0.00000 -0.00487 -0.00525 2.02738 A34 1.36861 -0.00630 0.00000 -0.07554 -0.07572 1.29289 D1 0.05740 0.00281 0.00000 0.03456 0.03454 0.09194 D2 3.07877 -0.00343 0.00000 -0.04547 -0.04542 3.03335 D3 -1.43500 0.00417 0.00000 0.05271 0.05270 -1.38230 D4 3.13014 -0.00007 0.00000 0.00242 0.00243 3.13257 D5 -0.13168 -0.00632 0.00000 -0.07761 -0.07753 -0.20920 D6 1.63774 0.00128 0.00000 0.02057 0.02059 1.65833 D7 -3.00498 0.00332 0.00000 0.03577 0.03573 -2.96925 D8 -0.05102 -0.00146 0.00000 -0.02532 -0.02533 -0.07634 D9 1.46093 -0.00395 0.00000 -0.04764 -0.04759 1.41334 D10 0.20520 0.00619 0.00000 0.06792 0.06792 0.27312 D11 -3.12402 0.00141 0.00000 0.00683 0.00686 -3.11716 D12 -1.61208 -0.00108 0.00000 -0.01549 -0.01540 -1.62748 D13 1.59787 0.00415 0.00000 0.04921 0.04911 1.64697 D14 -1.65866 -0.00182 0.00000 -0.02719 -0.02712 -1.68578 D15 0.00179 -0.00039 0.00000 -0.00058 -0.00066 0.00113 D16 -2.10506 0.00022 0.00000 0.00044 0.00005 -2.10501 D17 2.04895 0.00046 0.00000 0.00094 0.00100 2.04995 D18 -0.00371 0.00079 0.00000 0.00112 0.00132 -0.00238 D19 -2.10518 0.00056 0.00000 -0.00053 -0.00057 -2.10574 D20 2.04212 0.00073 0.00000 0.00076 0.00123 2.04335 D21 -0.00376 0.00080 0.00000 0.00114 0.00135 -0.00241 D22 -1.65475 -0.00275 0.00000 -0.03316 -0.03317 -1.68792 D23 1.66723 0.00185 0.00000 0.02522 0.02504 1.69227 D24 0.12847 -0.00040 0.00000 -0.00475 -0.00457 0.12390 D25 1.90269 0.00117 0.00000 0.01099 0.01072 1.91342 D26 -0.25814 -0.00028 0.00000 0.00208 0.00207 -0.25607 D27 -2.28179 0.00066 0.00000 0.01062 0.01037 -2.27142 D28 1.89657 0.00165 0.00000 0.01128 0.01127 1.90784 D29 -0.26205 -0.00018 0.00000 0.00275 0.00270 -0.25935 D30 -2.28600 0.00086 0.00000 0.01058 0.01051 -2.27550 D31 -1.39317 0.00310 0.00000 0.04543 0.04536 -1.34781 D32 0.05586 0.00296 0.00000 0.03643 0.03640 0.09226 D33 3.07847 -0.00350 0.00000 -0.04513 -0.04506 3.03341 D34 1.67288 0.00008 0.00000 0.01330 0.01326 1.68614 D35 3.12191 -0.00006 0.00000 0.00430 0.00430 3.12621 D36 -0.13866 -0.00652 0.00000 -0.07726 -0.07716 -0.21583 D37 1.44173 -0.00419 0.00000 -0.04770 -0.04759 1.39414 D38 -3.00639 0.00335 0.00000 0.03570 0.03558 -2.97081 D39 -0.05881 -0.00191 0.00000 -0.02606 -0.02607 -0.08487 D40 -1.62468 -0.00118 0.00000 -0.01558 -0.01544 -1.64011 D41 0.21039 0.00636 0.00000 0.06782 0.06773 0.27812 D42 -3.12522 0.00109 0.00000 0.00606 0.00609 -3.11912 D43 0.00181 -0.00039 0.00000 -0.00058 -0.00067 0.00114 D44 1.62819 0.00284 0.00000 0.04054 0.04049 1.66868 D45 -1.62703 -0.00332 0.00000 -0.03727 -0.03712 -1.66415 D46 0.12976 -0.00040 0.00000 -0.00443 -0.00434 0.12542 D47 -1.63862 -0.00449 0.00000 -0.03978 -0.03975 -1.67837 D48 1.68954 0.00059 0.00000 0.01924 0.01904 1.70858 Item Value Threshold Converged? Maximum Force 0.015107 0.000450 NO RMS Force 0.003844 0.000300 NO Maximum Displacement 0.121984 0.001800 NO RMS Displacement 0.031167 0.001200 NO Predicted change in Energy=-1.314870D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063738 -0.336874 0.351889 2 1 0 0.373269 -0.585684 1.351996 3 6 0 -0.146078 -1.363017 -0.540920 4 1 0 -0.089427 -2.390428 -0.238720 5 1 0 -0.544857 -1.167257 -1.504095 6 6 0 0.009898 0.998086 0.000010 7 1 0 -0.428501 1.320845 -0.907431 8 1 0 0.203124 1.760895 0.729171 9 6 0 1.534873 0.103322 -2.144457 10 1 0 1.197723 0.259218 -3.154447 11 6 0 1.677090 -1.188420 -1.693506 12 1 0 1.542201 -2.030222 -2.343944 13 1 0 2.099474 -1.380574 -0.739411 14 6 0 1.684261 1.209055 -1.329428 15 1 0 2.153267 1.146146 -0.382200 16 1 0 1.543252 2.197165 -1.722703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076071 0.000000 3 C 1.376263 2.111184 0.000000 4 H 2.142279 2.449809 1.072431 0.000000 5 H 2.122404 3.055885 1.060685 1.817894 0.000000 6 C 1.381606 2.113819 2.427291 3.398365 2.694215 7 H 2.139210 3.063119 2.723456 3.786251 2.561289 8 H 2.135979 2.433782 3.390266 4.272691 3.757796 9 C 2.930828 3.748231 2.747194 3.533974 2.519863 10 H 3.733046 4.658498 3.356779 4.144737 2.791966 11 C 2.740743 3.367242 2.163996 2.584920 2.230106 12 H 3.510098 4.136793 2.558581 2.687736 2.409536 13 H 2.534652 2.825883 2.254375 2.462069 2.760929 14 C 2.800503 3.482789 3.253834 4.158352 3.262872 15 H 2.665402 3.029037 3.407063 4.190182 3.726977 16 H 3.593640 4.308930 4.114042 5.090566 3.965769 6 7 8 9 10 6 C 0.000000 7 H 1.058214 0.000000 8 H 1.072796 1.808607 0.000000 9 C 2.779369 2.620579 3.574750 0.000000 10 H 3.450718 2.969973 4.280975 1.076129 0.000000 11 C 3.229293 3.368656 4.091503 1.375565 2.111823 12 H 4.124647 4.144501 5.060605 2.142862 2.452981 13 H 3.251322 3.703587 3.952430 2.120112 3.055237 14 C 2.148349 2.157392 2.595404 1.381750 2.114143 15 H 2.182210 2.640439 2.327256 2.139028 3.063504 16 H 2.599367 2.306602 2.828066 2.135913 2.434115 11 12 13 14 15 11 C 0.000000 12 H 1.072331 0.000000 13 H 1.060957 1.818549 0.000000 14 C 2.424972 3.397401 2.688252 0.000000 15 H 2.719644 3.783008 2.552412 1.058851 0.000000 16 H 3.388355 4.272790 3.751861 1.072805 1.809339 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 -1.448215 0.050759 0.235469 2 1 0 -2.045874 0.038239 1.130218 3 6 0 -1.094463 -1.152949 -0.330256 4 1 0 -1.467983 -2.083412 0.050310 5 1 0 -0.590775 -1.183474 -1.263218 6 6 0 -0.980902 1.269106 -0.218496 7 1 0 -0.521658 1.375034 -1.165961 8 1 0 -1.269280 2.178928 0.271354 9 6 0 1.439839 -0.096319 -0.241253 10 1 0 2.010796 -0.176467 -1.149899 11 6 0 0.962139 -1.249919 0.335973 12 1 0 1.214529 -2.218577 -0.048598 13 1 0 0.480933 -1.217997 1.280987 14 6 0 1.120142 1.167027 0.218078 15 1 0 0.696770 1.323104 1.175973 16 1 0 1.501302 2.038389 -0.278263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6228886 3.7909468 2.3525111 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9728134094 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000748 -0.004384 -0.003714 Ang= -0.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724406. 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(RHF) = -231.590965228 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0011 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 -0.018887638 0.003479290 0.007489067 2 1 0.003185903 0.000026381 -0.000985705 3 6 0.014053691 0.005011512 -0.011730655 4 1 -0.002158056 -0.000005778 0.000972270 5 1 -0.021874370 -0.002140239 0.002468909 6 6 0.006651224 -0.002990125 -0.009936347 7 1 -0.024595644 0.001256155 0.003438778 8 1 -0.000871671 0.000329001 0.000315292 9 6 0.019927583 0.004699970 -0.006713380 10 1 -0.002978292 -0.000183151 0.000983473 11 6 -0.013198838 -0.000296711 0.012702739 12 1 0.003354986 0.000336761 -0.001406982 13 1 0.020356677 -0.002666780 -0.003159780 14 6 -0.006486068 -0.007924796 0.008353999 15 1 0.023065461 0.000683795 -0.002851305 16 1 0.000455052 0.000384716 0.000059627 ------------------------------------------------------------------- Cartesian Forces: Max 0.024595644 RMS 0.009165773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012745849 RMS 0.003310725 Search for a saddle point. Step number 5 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05615 0.00627 0.00806 0.01223 0.01407 Eigenvalues --- 0.01569 0.01685 0.01749 0.02459 0.02494 Eigenvalues --- 0.02598 0.02668 0.02880 0.03118 0.03191 Eigenvalues --- 0.04480 0.04877 0.05623 0.06348 0.06989 Eigenvalues --- 0.08299 0.08621 0.08837 0.10175 0.14956 Eigenvalues --- 0.15128 0.15184 0.17735 0.30391 0.32222 Eigenvalues --- 0.32470 0.36394 0.38639 0.39074 0.40071 Eigenvalues --- 0.40219 0.40292 0.40319 0.40474 0.44049 Eigenvalues --- 0.48105 0.54132 Eigenvectors required to have negative eigenvalues: A10 A23 A9 A27 A29 1 0.22483 -0.22420 -0.22248 0.22198 0.20393 A15 A17 A34 D47 D22 1 0.20245 -0.20223 -0.19875 -0.17723 -0.16916 RFO step: Lambda0=8.881552473D-10 Lambda=-2.72461556D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.03052172 RMS(Int)= 0.00098059 Iteration 2 RMS(Cart)= 0.00090406 RMS(Int)= 0.00037036 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00037036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 -0.00001 0.00000 -0.00037 -0.00037 2.03311 R2 2.60076 0.00061 0.00000 0.00440 0.00436 2.60512 R3 2.61086 -0.00320 0.00000 -0.00238 -0.00234 2.60852 R4 2.02660 0.00017 0.00000 0.00066 0.00066 2.02726 R5 2.00440 -0.00040 0.00000 0.00335 0.00337 2.00777 R6 4.26015 0.00890 0.00000 0.07301 0.07303 4.33319 R7 4.21429 0.00983 0.00000 0.08264 0.08263 4.29692 R8 1.99973 0.00046 0.00000 0.00344 0.00355 2.00329 R9 2.02729 0.00029 0.00000 0.00089 0.00089 2.02818 R10 4.12378 0.01154 0.00000 0.10564 0.10569 4.22947 R11 4.07688 0.01275 0.00000 0.11599 0.11593 4.19281 R12 2.03359 -0.00002 0.00000 -0.00035 -0.00035 2.03323 R13 2.59944 0.00029 0.00000 0.00469 0.00464 2.60408 R14 2.61113 -0.00302 0.00000 -0.00239 -0.00236 2.60877 R15 2.02641 0.00017 0.00000 0.00074 0.00074 2.02716 R16 2.00492 -0.00048 0.00000 0.00332 0.00323 2.00815 R17 2.00094 0.00058 0.00000 0.00328 0.00326 2.00419 R18 2.02731 0.00027 0.00000 0.00085 0.00085 2.02815 A1 2.06505 0.00042 0.00000 0.00219 0.00213 2.06719 A2 2.06160 0.00046 0.00000 0.00454 0.00449 2.06609 A3 2.15228 -0.00113 0.00000 -0.01030 -0.01097 2.14131 A4 2.12169 -0.00044 0.00000 -0.00311 -0.00373 2.11796 A5 2.10458 -0.00006 0.00000 -0.00585 -0.00764 2.09694 A6 1.48175 0.00067 0.00000 0.00609 0.00600 1.48775 A7 2.04043 -0.00053 0.00000 -0.00556 -0.00638 2.03404 A8 1.53552 -0.00112 0.00000 -0.01077 -0.01082 1.52470 A9 1.87127 0.00573 0.00000 0.07999 0.08018 1.95146 A10 1.26693 -0.00573 0.00000 -0.08012 -0.08018 1.18675 A11 2.12851 0.00030 0.00000 -0.00411 -0.00492 2.12360 A12 2.10240 -0.00060 0.00000 -0.00292 -0.00338 2.09902 A13 1.64275 -0.00173 0.00000 -0.01988 -0.02000 1.62274 A14 2.02705 -0.00062 0.00000 -0.00707 -0.00779 2.01926 A15 1.80907 0.00618 0.00000 0.08501 0.08509 1.89415 A16 1.46449 -0.00074 0.00000 -0.00634 -0.00625 1.45824 A17 1.31421 -0.00608 0.00000 -0.08367 -0.08362 1.23059 A18 2.06702 0.00046 0.00000 0.00164 0.00159 2.06862 A19 2.06184 0.00054 0.00000 0.00415 0.00410 2.06593 A20 2.14949 -0.00128 0.00000 -0.00960 -0.01029 2.13920 A21 1.48662 0.00010 0.00000 0.00210 0.00210 1.48872 A22 1.50438 0.00002 0.00000 -0.00169 -0.00175 1.50263 A23 1.89864 0.00531 0.00000 0.07562 0.07567 1.97431 A24 2.12390 -0.00036 0.00000 -0.00372 -0.00436 2.11954 A25 2.10139 -0.00022 0.00000 -0.00534 -0.00686 2.09453 A26 2.04134 -0.00048 0.00000 -0.00564 -0.00676 2.03458 A27 1.24634 -0.00530 0.00000 -0.07548 -0.07568 1.17066 A28 1.62178 -0.00041 0.00000 -0.01299 -0.01312 1.60866 A29 1.83576 0.00553 0.00000 0.08043 0.08041 1.91616 A30 1.46586 -0.00125 0.00000 -0.00916 -0.00901 1.45685 A31 2.12706 0.00035 0.00000 -0.00454 -0.00552 2.12154 A32 2.10206 -0.00071 0.00000 -0.00297 -0.00342 2.09864 A33 2.02738 -0.00064 0.00000 -0.00695 -0.00748 2.01990 A34 1.29289 -0.00551 0.00000 -0.07851 -0.07867 1.21422 D1 0.09194 0.00297 0.00000 0.04314 0.04308 0.13502 D2 3.03335 -0.00325 0.00000 -0.04465 -0.04451 2.98884 D3 -1.38230 0.00381 0.00000 0.05161 0.05157 -1.33073 D4 3.13257 0.00004 0.00000 0.00117 0.00114 3.13371 D5 -0.20920 -0.00619 0.00000 -0.08663 -0.08645 -0.29565 D6 1.65833 0.00088 0.00000 0.00963 0.00963 1.66796 D7 -2.96925 0.00281 0.00000 0.03594 0.03588 -2.93337 D8 -0.07634 -0.00171 0.00000 -0.03339 -0.03340 -0.10974 D9 1.41334 -0.00359 0.00000 -0.05244 -0.05233 1.36101 D10 0.27312 0.00574 0.00000 0.07797 0.07793 0.35105 D11 -3.11716 0.00122 0.00000 0.00863 0.00865 -3.10851 D12 -1.62748 -0.00066 0.00000 -0.01042 -0.01028 -1.63776 D13 1.64697 0.00400 0.00000 0.05235 0.05206 1.69903 D14 -1.68578 -0.00193 0.00000 -0.03121 -0.03114 -1.71692 D15 0.00113 -0.00032 0.00000 -0.00224 -0.00233 -0.00121 D16 -2.10501 0.00007 0.00000 0.00267 0.00223 -2.10278 D17 2.04995 0.00044 0.00000 0.00503 0.00522 2.05517 D18 -0.00238 0.00066 0.00000 0.00469 0.00498 0.00260 D19 -2.10574 0.00032 0.00000 0.00195 0.00180 -2.10394 D20 2.04335 0.00070 0.00000 0.00575 0.00624 2.04959 D21 -0.00241 0.00067 0.00000 0.00476 0.00504 0.00263 D22 -1.68792 -0.00261 0.00000 -0.03999 -0.04003 -1.72795 D23 1.69227 0.00174 0.00000 0.02599 0.02570 1.71797 D24 0.12390 -0.00030 0.00000 -0.00674 -0.00652 0.11739 D25 1.91342 0.00119 0.00000 0.01736 0.01722 1.93064 D26 -0.25607 -0.00010 0.00000 0.00704 0.00703 -0.24904 D27 -2.27142 0.00072 0.00000 0.01591 0.01559 -2.25583 D28 1.90784 0.00156 0.00000 0.01792 0.01799 1.92583 D29 -0.25935 -0.00002 0.00000 0.00769 0.00766 -0.25170 D30 -2.27550 0.00089 0.00000 0.01615 0.01599 -2.25951 D31 -1.34781 0.00295 0.00000 0.04475 0.04466 -1.30315 D32 0.09226 0.00310 0.00000 0.04469 0.04462 0.13687 D33 3.03341 -0.00327 0.00000 -0.04398 -0.04383 2.98958 D34 1.68614 -0.00008 0.00000 0.00268 0.00262 1.68876 D35 3.12621 0.00007 0.00000 0.00262 0.00258 3.12879 D36 -0.21583 -0.00630 0.00000 -0.08605 -0.08587 -0.30170 D37 1.39414 -0.00370 0.00000 -0.05152 -0.05136 1.34278 D38 -2.97081 0.00281 0.00000 0.03572 0.03556 -2.93525 D39 -0.08487 -0.00201 0.00000 -0.03329 -0.03330 -0.11818 D40 -1.64011 -0.00067 0.00000 -0.00942 -0.00924 -1.64935 D41 0.27812 0.00584 0.00000 0.07781 0.07768 0.35581 D42 -3.11912 0.00102 0.00000 0.00880 0.00882 -3.11031 D43 0.00114 -0.00032 0.00000 -0.00227 -0.00237 -0.00122 D44 1.66868 0.00302 0.00000 0.04525 0.04502 1.71369 D45 -1.66415 -0.00304 0.00000 -0.03914 -0.03898 -1.70313 D46 0.12542 -0.00032 0.00000 -0.00661 -0.00647 0.11895 D47 -1.67837 -0.00384 0.00000 -0.04498 -0.04497 -1.72334 D48 1.70858 0.00080 0.00000 0.02072 0.02043 1.72901 Item Value Threshold Converged? Maximum Force 0.012746 0.000450 NO RMS Force 0.003311 0.000300 NO Maximum Displacement 0.124913 0.001800 NO RMS Displacement 0.030900 0.001200 NO Predicted change in Energy=-1.171665D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065571 -0.328033 0.332737 2 1 0 0.408101 -0.571737 1.323083 3 6 0 -0.133595 -1.355551 -0.564480 4 1 0 -0.073471 -2.382313 -0.259519 5 1 0 -0.600930 -1.164533 -1.499331 6 6 0 0.003743 1.002028 -0.031315 7 1 0 -0.494602 1.315218 -0.912998 8 1 0 0.195191 1.770559 0.692984 9 6 0 1.535236 0.101202 -2.123961 10 1 0 1.169744 0.260974 -3.123230 11 6 0 1.666273 -1.193415 -1.670373 12 1 0 1.532867 -2.032133 -2.325730 13 1 0 2.152108 -1.385731 -0.745042 14 6 0 1.687261 1.196926 -1.298090 15 1 0 2.211098 1.130265 -0.378325 16 1 0 1.548711 2.188531 -1.684604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.378572 2.114402 0.000000 4 H 2.142467 2.452494 1.072779 0.000000 5 H 2.121421 3.055417 1.062467 1.816132 0.000000 6 C 1.380368 2.115333 2.421013 3.392904 2.686017 7 H 2.136801 3.061948 2.717498 3.778375 2.550344 8 H 2.133229 2.434893 3.385540 4.269167 3.748976 9 C 2.894741 3.688549 2.709079 3.497417 2.560362 10 H 3.675572 4.587287 3.295307 4.090646 2.793637 11 C 2.706212 3.306094 2.118682 2.535882 2.273830 12 H 3.482006 4.087994 2.517312 2.640488 2.447194 13 H 2.575650 2.825118 2.293023 2.486385 2.863058 14 C 2.759524 3.411006 3.220068 4.121863 3.294359 15 H 2.689894 3.007058 3.422210 4.191846 3.798718 16 H 3.549995 4.238661 4.079871 5.055190 3.987270 6 7 8 9 10 6 C 0.000000 7 H 1.060095 0.000000 8 H 1.073267 1.806192 0.000000 9 C 2.745201 2.657162 3.538030 0.000000 10 H 3.386540 2.960845 4.218067 1.075941 0.000000 11 C 3.204760 3.396504 4.066286 1.378022 2.114848 12 H 4.099841 4.160674 5.036118 2.142857 2.454833 13 H 3.290330 3.785289 3.982413 2.119651 3.054907 14 C 2.115877 2.218742 2.553371 1.380502 2.115411 15 H 2.238141 2.764217 2.370983 2.136119 3.061794 16 H 2.555011 2.352272 2.767606 2.133110 2.434899 11 12 13 14 15 11 C 0.000000 12 H 1.072725 0.000000 13 H 1.062666 1.816555 0.000000 14 C 2.419248 3.392153 2.681802 0.000000 15 H 2.713984 3.775334 2.543265 1.060574 0.000000 16 H 3.384018 4.269110 3.744625 1.073252 1.806945 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 -1.427416 0.040716 0.248748 2 1 0 -1.979615 0.023906 1.171948 3 6 0 -1.062171 -1.160873 -0.319793 4 1 0 -1.419724 -2.094254 0.069838 5 1 0 -0.641000 -1.183609 -1.294951 6 6 0 -0.976790 1.256743 -0.224149 7 1 0 -0.594917 1.364807 -1.207153 8 1 0 -1.261830 2.167430 0.267076 9 6 0 1.420936 -0.079743 -0.253149 10 1 0 1.950889 -0.146840 -1.187118 11 6 0 0.954789 -1.241098 0.323831 12 1 0 1.214779 -2.204723 -0.069323 13 1 0 0.552487 -1.221669 1.307210 14 6 0 1.089280 1.172361 0.224372 15 1 0 0.736673 1.313229 1.214645 16 1 0 1.450491 2.053085 -0.271331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6144832 3.8863168 2.3996252 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8694688554 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000654 -0.004973 -0.004665 Ang= -0.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724491. 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(RHF) = -231.602367024 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0012 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 -0.017482877 0.001967413 0.008146563 2 1 0.003097685 0.000113158 -0.001060411 3 6 0.013666919 0.004164065 -0.010782959 4 1 -0.002304308 -0.000041193 0.001134995 5 1 -0.017540084 -0.002272158 0.001995045 6 6 0.007381245 -0.001212813 -0.008574801 7 1 -0.019686570 0.000662627 0.002507397 8 1 -0.001183168 0.000299099 0.000480583 9 6 0.018070041 0.003787618 -0.007566022 10 1 -0.002885983 -0.000151680 0.001057335 11 6 -0.012965139 -0.000475159 0.011444161 12 1 0.003153985 0.000343360 -0.001472949 13 1 0.016291304 -0.002613777 -0.002614951 14 6 -0.007004266 -0.005228215 0.007538841 15 1 0.018481387 0.000249283 -0.002079872 16 1 0.000909830 0.000408373 -0.000152953 ------------------------------------------------------------------- Cartesian Forces: Max 0.019686570 RMS 0.007950742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009950597 RMS 0.002667556 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05596 0.00642 0.01066 0.01303 0.01400 Eigenvalues --- 0.01558 0.01682 0.01751 0.02450 0.02486 Eigenvalues --- 0.02587 0.02673 0.02919 0.03180 0.03257 Eigenvalues --- 0.04394 0.04773 0.05511 0.06359 0.06884 Eigenvalues --- 0.08217 0.08433 0.08674 0.10000 0.14862 Eigenvalues --- 0.15029 0.15089 0.17562 0.29627 0.31963 Eigenvalues --- 0.32222 0.36298 0.38629 0.39071 0.40150 Eigenvalues --- 0.40217 0.40291 0.40317 0.40498 0.44006 Eigenvalues --- 0.48087 0.54202 Eigenvectors required to have negative eigenvalues: A10 A23 A9 A27 A29 1 0.22695 -0.22641 -0.22518 0.22450 0.19924 A15 A17 A34 D47 D22 1 0.19804 -0.19767 -0.19492 -0.17820 -0.17030 RFO step: Lambda0=1.067850841D-05 Lambda=-1.98381495D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.03010538 RMS(Int)= 0.00111744 Iteration 2 RMS(Cart)= 0.00095617 RMS(Int)= 0.00049830 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00049830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00002 0.00000 -0.00054 -0.00054 2.03257 R2 2.60512 0.00140 0.00000 0.00555 0.00551 2.61063 R3 2.60852 -0.00139 0.00000 0.00118 0.00121 2.60973 R4 2.02726 0.00023 0.00000 0.00114 0.00114 2.02840 R5 2.00777 0.00057 0.00000 0.00627 0.00629 2.01407 R6 4.33319 0.00668 0.00000 0.07141 0.07146 4.40464 R7 4.29692 0.00741 0.00000 0.08185 0.08181 4.37872 R8 2.00329 0.00134 0.00000 0.00649 0.00660 2.00988 R9 2.02818 0.00033 0.00000 0.00120 0.00120 2.02938 R10 4.22947 0.00905 0.00000 0.10852 0.10858 4.33806 R11 4.19281 0.00995 0.00000 0.11906 0.11900 4.31181 R12 2.03323 -0.00002 0.00000 -0.00055 -0.00055 2.03269 R13 2.60408 0.00122 0.00000 0.00596 0.00592 2.61000 R14 2.60877 -0.00129 0.00000 0.00125 0.00128 2.61005 R15 2.02716 0.00024 0.00000 0.00123 0.00123 2.02839 R16 2.00815 0.00056 0.00000 0.00618 0.00609 2.01424 R17 2.00419 0.00141 0.00000 0.00619 0.00614 2.01034 R18 2.02815 0.00031 0.00000 0.00118 0.00118 2.02934 A1 2.06719 0.00039 0.00000 0.00256 0.00235 2.06954 A2 2.06609 0.00034 0.00000 0.00398 0.00377 2.06987 A3 2.14131 -0.00107 0.00000 -0.01330 -0.01426 2.12705 A4 2.11796 -0.00053 0.00000 -0.00613 -0.00697 2.11099 A5 2.09694 -0.00026 0.00000 -0.00919 -0.01138 2.08556 A6 1.48775 0.00075 0.00000 0.01426 0.01417 1.50192 A7 2.03404 -0.00055 0.00000 -0.00839 -0.00953 2.02451 A8 1.52470 -0.00064 0.00000 -0.00500 -0.00498 1.51972 A9 1.95146 0.00462 0.00000 0.07526 0.07549 2.02695 A10 1.18675 -0.00459 0.00000 -0.07494 -0.07507 1.11168 A11 2.12360 0.00001 0.00000 -0.00933 -0.01058 2.11302 A12 2.09902 -0.00055 0.00000 -0.00414 -0.00479 2.09423 A13 1.62274 -0.00114 0.00000 -0.01542 -0.01538 1.60736 A14 2.01926 -0.00053 0.00000 -0.00869 -0.00981 2.00945 A15 1.89415 0.00481 0.00000 0.08778 0.08789 1.98205 A16 1.45824 -0.00031 0.00000 0.00010 0.00010 1.45834 A17 1.23059 -0.00469 0.00000 -0.08524 -0.08532 1.14528 A18 2.06862 0.00038 0.00000 0.00184 0.00164 2.07026 A19 2.06593 0.00041 0.00000 0.00361 0.00341 2.06935 A20 2.13920 -0.00117 0.00000 -0.01248 -0.01345 2.12575 A21 1.48872 0.00042 0.00000 0.01187 0.01187 1.50059 A22 1.50263 0.00017 0.00000 0.00296 0.00297 1.50560 A23 1.97431 0.00422 0.00000 0.06983 0.06991 2.04422 A24 2.11954 -0.00050 0.00000 -0.00692 -0.00779 2.11175 A25 2.09453 -0.00032 0.00000 -0.00838 -0.01035 2.08418 A26 2.03458 -0.00055 0.00000 -0.00863 -0.00999 2.02458 A27 1.17066 -0.00426 0.00000 -0.07018 -0.07042 1.10024 A28 1.60866 -0.00025 0.00000 -0.01041 -0.01038 1.59828 A29 1.91616 0.00429 0.00000 0.08268 0.08268 1.99884 A30 1.45685 -0.00061 0.00000 -0.00128 -0.00120 1.45564 A31 2.12154 0.00002 0.00000 -0.00922 -0.01054 2.11099 A32 2.09864 -0.00061 0.00000 -0.00431 -0.00494 2.09370 A33 2.01990 -0.00053 0.00000 -0.00875 -0.00971 2.01019 A34 1.21422 -0.00428 0.00000 -0.08028 -0.08054 1.13368 D1 0.13502 0.00290 0.00000 0.05509 0.05496 0.18998 D2 2.98884 -0.00268 0.00000 -0.04363 -0.04339 2.94546 D3 -1.33073 0.00311 0.00000 0.05122 0.05113 -1.27960 D4 3.13371 0.00006 0.00000 -0.00040 -0.00049 3.13322 D5 -0.29565 -0.00552 0.00000 -0.09912 -0.09883 -0.39448 D6 1.66796 0.00027 0.00000 -0.00427 -0.00432 1.66364 D7 -2.93337 0.00219 0.00000 0.03734 0.03719 -2.89618 D8 -0.10974 -0.00188 0.00000 -0.04713 -0.04709 -0.15682 D9 1.36101 -0.00290 0.00000 -0.05596 -0.05580 1.30521 D10 0.35105 0.00502 0.00000 0.09290 0.09275 0.44380 D11 -3.10851 0.00095 0.00000 0.00843 0.00848 -3.10003 D12 -1.63776 -0.00007 0.00000 -0.00039 -0.00023 -1.63799 D13 1.69903 0.00345 0.00000 0.05598 0.05560 1.75463 D14 -1.71692 -0.00187 0.00000 -0.03778 -0.03758 -1.75450 D15 -0.00121 -0.00031 0.00000 -0.00547 -0.00557 -0.00678 D16 -2.10278 -0.00001 0.00000 0.00531 0.00479 -2.09799 D17 2.05517 0.00053 0.00000 0.01238 0.01270 2.06787 D18 0.00260 0.00067 0.00000 0.01181 0.01222 0.01481 D19 -2.10394 0.00018 0.00000 0.00482 0.00456 -2.09938 D20 2.04959 0.00076 0.00000 0.01380 0.01432 2.06391 D21 0.00263 0.00068 0.00000 0.01194 0.01232 0.01495 D22 -1.72795 -0.00235 0.00000 -0.04973 -0.04955 -1.77750 D23 1.71797 0.00156 0.00000 0.03032 0.03000 1.74797 D24 0.11739 -0.00027 0.00000 -0.00989 -0.00963 0.10775 D25 1.93064 0.00110 0.00000 0.02394 0.02402 1.95465 D26 -0.24904 0.00017 0.00000 0.01495 0.01501 -0.23402 D27 -2.25583 0.00067 0.00000 0.02133 0.02081 -2.23501 D28 1.92583 0.00140 0.00000 0.02512 0.02532 1.95116 D29 -0.25170 0.00023 0.00000 0.01567 0.01570 -0.23599 D30 -2.25951 0.00083 0.00000 0.02197 0.02157 -2.23794 D31 -1.30315 0.00246 0.00000 0.04435 0.04422 -1.25893 D32 0.13687 0.00301 0.00000 0.05642 0.05628 0.19315 D33 2.98958 -0.00267 0.00000 -0.04280 -0.04255 2.94703 D34 1.68876 -0.00044 0.00000 -0.01072 -0.01081 1.67795 D35 3.12879 0.00012 0.00000 0.00135 0.00125 3.13004 D36 -0.30170 -0.00556 0.00000 -0.09788 -0.09757 -0.39927 D37 1.34278 -0.00289 0.00000 -0.05344 -0.05322 1.28956 D38 -2.93525 0.00216 0.00000 0.03704 0.03680 -2.89845 D39 -0.11818 -0.00205 0.00000 -0.04601 -0.04597 -0.16415 D40 -1.64935 0.00000 0.00000 0.00170 0.00192 -1.64744 D41 0.35581 0.00505 0.00000 0.09217 0.09194 0.44775 D42 -3.11031 0.00084 0.00000 0.00913 0.00917 -3.10114 D43 -0.00122 -0.00032 0.00000 -0.00555 -0.00565 -0.00687 D44 1.71369 0.00278 0.00000 0.05021 0.04990 1.76359 D45 -1.70313 -0.00263 0.00000 -0.04405 -0.04377 -1.74689 D46 0.11895 -0.00029 0.00000 -0.00999 -0.00982 0.10912 D47 -1.72334 -0.00313 0.00000 -0.05249 -0.05231 -1.77565 D48 1.72901 0.00092 0.00000 0.02624 0.02589 1.75490 Item Value Threshold Converged? Maximum Force 0.009951 0.000450 NO RMS Force 0.002668 0.000300 NO Maximum Displacement 0.127206 0.001800 NO RMS Displacement 0.030462 0.001200 NO Predicted change in Energy=-9.551846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061625 -0.319493 0.318823 2 1 0 0.438149 -0.554339 1.298601 3 6 0 -0.120786 -1.349643 -0.583410 4 1 0 -0.061025 -2.374645 -0.270448 5 1 0 -0.656526 -1.167444 -1.486577 6 6 0 -0.001463 1.005633 -0.064905 7 1 0 -0.561917 1.303842 -0.918238 8 1 0 0.182844 1.781975 0.653837 9 6 0 1.541506 0.101256 -2.108406 10 1 0 1.147139 0.267847 -3.095194 11 6 0 1.654510 -1.197299 -1.651709 12 1 0 1.526137 -2.030183 -2.316513 13 1 0 2.203045 -1.392339 -0.758855 14 6 0 1.690153 1.184864 -1.264986 15 1 0 2.270458 1.111039 -0.376437 16 1 0 1.559457 2.181183 -1.643775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075587 0.000000 3 C 1.381487 2.118226 0.000000 4 H 2.141480 2.454507 1.073381 0.000000 5 H 2.119960 3.054738 1.065798 1.814091 0.000000 6 C 1.381009 2.117999 2.414624 3.387046 2.678156 7 H 2.134090 3.060611 2.710661 3.768526 2.537560 8 H 2.131454 2.437061 3.380829 4.265123 3.739651 9 C 2.873764 3.640728 2.682152 3.475095 2.612971 10 H 3.630264 4.525935 3.245454 4.052359 2.810857 11 C 2.681571 3.255343 2.077535 2.497416 2.317121 12 H 3.466447 4.053503 2.485788 2.612302 2.489404 13 H 2.626417 2.837292 2.330836 2.515846 2.959274 14 C 2.724637 3.341305 3.188695 4.089724 3.330069 15 H 2.721902 2.989413 3.437418 4.194883 3.871838 16 H 3.514068 4.171090 4.051460 5.026685 4.018532 6 7 8 9 10 6 C 0.000000 7 H 1.063585 0.000000 8 H 1.073903 1.804079 0.000000 9 C 2.715612 2.699463 3.507245 0.000000 10 H 3.323592 2.955215 4.156643 1.075652 0.000000 11 C 3.180111 3.421437 4.044431 1.381154 2.118425 12 H 4.076700 4.175029 5.015971 2.141630 2.455794 13 H 3.330419 3.865205 4.019102 2.118903 3.054445 14 C 2.081798 2.281712 2.512052 1.381181 2.117887 15 H 2.295602 2.890168 2.422757 2.133249 3.060141 16 H 2.512214 2.407563 2.708035 2.131268 2.436695 11 12 13 14 15 11 C 0.000000 12 H 1.073378 0.000000 13 H 1.065889 1.814207 0.000000 14 C 2.413613 3.386612 2.676043 0.000000 15 H 2.708161 3.766323 2.533316 1.063825 0.000000 16 H 3.379829 4.264891 3.737292 1.073878 1.804682 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 -1.414132 0.028279 0.261820 2 1 0 -1.917260 0.010456 1.212311 3 6 0 -1.030623 -1.171573 -0.305438 4 1 0 -1.375465 -2.106267 0.094033 5 1 0 -0.697279 -1.190667 -1.317585 6 6 0 -0.974194 1.241229 -0.230515 7 1 0 -0.676171 1.345798 -1.246124 8 1 0 -1.260534 2.154186 0.257116 9 6 0 1.409605 -0.059107 -0.264860 10 1 0 1.895676 -0.109662 -1.223091 11 6 0 0.953395 -1.230092 0.308075 12 1 0 1.228801 -2.186274 -0.094426 13 1 0 0.634152 -1.225595 1.325023 14 6 0 1.054850 1.180160 0.231150 15 1 0 0.778220 1.302540 1.251063 16 1 0 1.396460 2.072114 -0.259703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6101958 3.9627019 2.4387591 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5425419657 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000502 -0.005383 -0.005929 Ang= -0.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724534. 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(RHF) = -231.611571690 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0013 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 -0.014077003 0.000669172 0.007285128 2 1 0.002706486 0.000154698 -0.000970495 3 6 0.010842896 0.003287848 -0.008396161 4 1 -0.002000725 -0.000074402 0.001089198 5 1 -0.011915416 -0.002405843 0.001555379 6 6 0.006617857 0.000247044 -0.006169332 7 1 -0.013445012 0.000149656 0.001539494 8 1 -0.001289978 0.000223083 0.000632328 9 6 0.014349724 0.002542681 -0.006889243 10 1 -0.002500427 -0.000103067 0.000954797 11 6 -0.010343394 -0.000187888 0.008772438 12 1 0.002518348 0.000294509 -0.001303977 13 1 0.011009498 -0.002467663 -0.002131036 14 6 -0.006236934 -0.002608337 0.005615119 15 1 0.012625233 -0.000117661 -0.001213019 16 1 0.001138847 0.000396170 -0.000370616 ------------------------------------------------------------------- Cartesian Forces: Max 0.014349724 RMS 0.005972307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006727243 RMS 0.001872681 Search for a saddle point. Step number 7 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05567 0.00642 0.01156 0.01389 0.01505 Eigenvalues --- 0.01544 0.01677 0.01773 0.02434 0.02472 Eigenvalues --- 0.02575 0.02659 0.02922 0.03168 0.03422 Eigenvalues --- 0.04273 0.04636 0.05370 0.06363 0.06766 Eigenvalues --- 0.08103 0.08181 0.08458 0.09765 0.14691 Eigenvalues --- 0.14879 0.14939 0.17317 0.28734 0.31451 Eigenvalues --- 0.32117 0.36174 0.38618 0.39067 0.40183 Eigenvalues --- 0.40217 0.40289 0.40318 0.40523 0.43961 Eigenvalues --- 0.48062 0.54306 Eigenvectors required to have negative eigenvalues: A10 A23 A9 A27 A29 1 0.22860 -0.22823 -0.22762 0.22653 0.19537 A15 A17 A34 D47 D13 1 0.19448 -0.19408 -0.19196 -0.17830 -0.17348 RFO step: Lambda0=1.760176485D-05 Lambda=-1.13642268D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.03077708 RMS(Int)= 0.00134071 Iteration 2 RMS(Cart)= 0.00108328 RMS(Int)= 0.00070370 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00070370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03257 0.00003 0.00000 -0.00045 -0.00045 2.03211 R2 2.61063 0.00178 0.00000 0.00723 0.00721 2.61784 R3 2.60973 0.00009 0.00000 0.00524 0.00526 2.61499 R4 2.02840 0.00028 0.00000 0.00187 0.00187 2.03027 R5 2.01407 0.00087 0.00000 0.00842 0.00848 2.02254 R6 4.40464 0.00436 0.00000 0.06841 0.06850 4.47314 R7 4.37872 0.00486 0.00000 0.08034 0.08028 4.45900 R8 2.00988 0.00167 0.00000 0.00939 0.00950 2.01938 R9 2.02938 0.00036 0.00000 0.00170 0.00170 2.03108 R10 4.33806 0.00613 0.00000 0.10977 0.10985 4.44791 R11 4.31181 0.00673 0.00000 0.12160 0.12150 4.43331 R12 2.03269 0.00002 0.00000 -0.00047 -0.00047 2.03222 R13 2.61000 0.00166 0.00000 0.00760 0.00757 2.61757 R14 2.61005 0.00010 0.00000 0.00519 0.00521 2.61526 R15 2.02839 0.00028 0.00000 0.00194 0.00194 2.03033 R16 2.01424 0.00091 0.00000 0.00829 0.00819 2.02242 R17 2.01034 0.00177 0.00000 0.00905 0.00897 2.01930 R18 2.02934 0.00036 0.00000 0.00170 0.00170 2.03104 A1 2.06954 0.00027 0.00000 0.00092 0.00038 2.06991 A2 2.06987 0.00015 0.00000 0.00175 0.00122 2.07108 A3 2.12705 -0.00084 0.00000 -0.01535 -0.01677 2.11028 A4 2.11099 -0.00056 0.00000 -0.01173 -0.01295 2.09805 A5 2.08556 -0.00026 0.00000 -0.01111 -0.01394 2.07162 A6 1.50192 0.00078 0.00000 0.02671 0.02651 1.52843 A7 2.02451 -0.00055 0.00000 -0.01373 -0.01520 2.00931 A8 1.51972 -0.00024 0.00000 -0.00161 -0.00132 1.51840 A9 2.02695 0.00303 0.00000 0.07042 0.07060 2.09756 A10 1.11168 -0.00298 0.00000 -0.06972 -0.06993 1.04175 A11 2.11302 -0.00024 0.00000 -0.01663 -0.01839 2.09463 A12 2.09423 -0.00046 0.00000 -0.00661 -0.00760 2.08663 A13 1.60736 -0.00053 0.00000 -0.01065 -0.01035 1.59701 A14 2.00945 -0.00036 0.00000 -0.01109 -0.01290 1.99655 A15 1.98205 0.00307 0.00000 0.08896 0.08916 2.07120 A16 1.45834 0.00009 0.00000 0.01076 0.01061 1.46895 A17 1.14528 -0.00295 0.00000 -0.08514 -0.08542 1.05985 A18 2.07026 0.00025 0.00000 0.00025 -0.00024 2.07002 A19 2.06935 0.00022 0.00000 0.00156 0.00107 2.07042 A20 2.12575 -0.00090 0.00000 -0.01463 -0.01604 2.10971 A21 1.50059 0.00064 0.00000 0.02603 0.02596 1.52654 A22 1.50560 0.00028 0.00000 0.00570 0.00602 1.51162 A23 2.04422 0.00270 0.00000 0.06336 0.06337 2.10759 A24 2.11175 -0.00054 0.00000 -0.01253 -0.01380 2.09796 A25 2.08418 -0.00030 0.00000 -0.01037 -0.01297 2.07121 A26 2.02458 -0.00057 0.00000 -0.01386 -0.01546 2.00913 A27 1.10024 -0.00276 0.00000 -0.06443 -0.06475 1.03550 A28 1.59828 0.00003 0.00000 -0.00645 -0.00613 1.59215 A29 1.99884 0.00267 0.00000 0.08246 0.08249 2.08133 A30 1.45564 -0.00006 0.00000 0.01059 0.01053 1.46617 A31 2.11099 -0.00024 0.00000 -0.01614 -0.01787 2.09312 A32 2.09370 -0.00048 0.00000 -0.00666 -0.00761 2.08609 A33 2.01019 -0.00036 0.00000 -0.01115 -0.01278 1.99740 A34 1.13368 -0.00268 0.00000 -0.07984 -0.08028 1.05340 D1 0.18998 0.00242 0.00000 0.07004 0.06976 0.25973 D2 2.94546 -0.00180 0.00000 -0.04195 -0.04157 2.90389 D3 -1.27960 0.00215 0.00000 0.05411 0.05398 -1.22562 D4 3.13322 0.00001 0.00000 -0.00399 -0.00418 3.12904 D5 -0.39448 -0.00421 0.00000 -0.11597 -0.11551 -0.50999 D6 1.66364 -0.00026 0.00000 -0.01992 -0.01995 1.64369 D7 -2.89618 0.00133 0.00000 0.03338 0.03308 -2.86310 D8 -0.15682 -0.00178 0.00000 -0.06840 -0.06824 -0.22507 D9 1.30521 -0.00198 0.00000 -0.06194 -0.06172 1.24350 D10 0.44380 0.00372 0.00000 0.10751 0.10716 0.55096 D11 -3.10003 0.00062 0.00000 0.00573 0.00583 -3.09420 D12 -1.63799 0.00042 0.00000 0.01219 0.01236 -1.62564 D13 1.75463 0.00255 0.00000 0.06182 0.06144 1.81607 D14 -1.75450 -0.00148 0.00000 -0.04438 -0.04392 -1.79842 D15 -0.00678 -0.00034 0.00000 -0.01338 -0.01355 -0.02032 D16 -2.09799 -0.00002 0.00000 0.01272 0.01205 -2.08594 D17 2.06787 0.00060 0.00000 0.02708 0.02743 2.09530 D18 0.01481 0.00074 0.00000 0.02944 0.03017 0.04498 D19 -2.09938 0.00012 0.00000 0.01266 0.01225 -2.08713 D20 2.06391 0.00077 0.00000 0.02911 0.02955 2.09346 D21 0.01495 0.00075 0.00000 0.02965 0.03028 0.04523 D22 -1.77750 -0.00173 0.00000 -0.05755 -0.05701 -1.83451 D23 1.74797 0.00127 0.00000 0.03852 0.03812 1.78609 D24 0.10775 -0.00021 0.00000 -0.01372 -0.01349 0.09426 D25 1.95465 0.00084 0.00000 0.03140 0.03166 1.98631 D26 -0.23402 0.00032 0.00000 0.02489 0.02511 -0.20892 D27 -2.23501 0.00044 0.00000 0.02566 0.02485 -2.21017 D28 1.95116 0.00105 0.00000 0.03283 0.03314 1.98430 D29 -0.23599 0.00037 0.00000 0.02578 0.02596 -0.21003 D30 -2.23794 0.00057 0.00000 0.02651 0.02580 -2.21213 D31 -1.25893 0.00169 0.00000 0.04619 0.04603 -1.21291 D32 0.19315 0.00249 0.00000 0.07063 0.07033 0.26348 D33 2.94703 -0.00179 0.00000 -0.04139 -0.04098 2.90605 D34 1.67795 -0.00073 0.00000 -0.02626 -0.02632 1.65163 D35 3.13004 0.00007 0.00000 -0.00181 -0.00202 3.12802 D36 -0.39927 -0.00421 0.00000 -0.11383 -0.11333 -0.51260 D37 1.28956 -0.00189 0.00000 -0.05711 -0.05681 1.23274 D38 -2.89845 0.00130 0.00000 0.03331 0.03293 -2.86552 D39 -0.16415 -0.00186 0.00000 -0.06589 -0.06574 -0.22989 D40 -1.64744 0.00052 0.00000 0.01545 0.01570 -1.63173 D41 0.44775 0.00372 0.00000 0.10586 0.10545 0.55319 D42 -3.10114 0.00055 0.00000 0.00667 0.00678 -3.09437 D43 -0.00687 -0.00034 0.00000 -0.01355 -0.01365 -0.02052 D44 1.76359 0.00215 0.00000 0.05704 0.05670 1.82029 D45 -1.74689 -0.00192 0.00000 -0.04930 -0.04878 -1.79567 D46 0.10912 -0.00024 0.00000 -0.01415 -0.01398 0.09515 D47 -1.77565 -0.00219 0.00000 -0.05879 -0.05826 -1.83391 D48 1.75490 0.00086 0.00000 0.03486 0.03443 1.78933 Item Value Threshold Converged? Maximum Force 0.006727 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.127644 0.001800 NO RMS Displacement 0.031096 0.001200 NO Predicted change in Energy=-6.389885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049541 -0.310374 0.310599 2 1 0 0.462945 -0.532220 1.278201 3 6 0 -0.107147 -1.345436 -0.596682 4 1 0 -0.050007 -2.366427 -0.267158 5 1 0 -0.711825 -1.181124 -1.464366 6 6 0 -0.006617 1.009777 -0.100419 7 1 0 -0.629463 1.287418 -0.923162 8 1 0 0.161390 1.795053 0.613942 9 6 0 1.556146 0.104118 -2.098149 10 1 0 1.131352 0.280838 -3.070162 11 6 0 1.641251 -1.199866 -1.638748 12 1 0 1.520507 -2.021895 -2.319945 13 1 0 2.251790 -1.404284 -0.783863 14 6 0 1.693556 1.173305 -1.230257 15 1 0 2.329633 1.088068 -0.375867 16 1 0 1.580257 2.175305 -1.602159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075347 0.000000 3 C 1.385303 2.121677 0.000000 4 H 2.138006 2.452666 1.074372 0.000000 5 H 2.118581 3.053332 1.070284 1.810042 0.000000 6 C 1.383795 2.121046 2.409028 3.380598 2.675391 7 H 2.129825 3.057849 2.703946 3.757220 2.528515 8 H 2.130106 2.438929 3.376447 4.258984 3.733563 9 C 2.871189 3.605517 2.668736 3.469272 2.682764 10 H 3.598526 4.473935 3.208855 4.032425 2.848371 11 C 2.669211 3.216015 2.040585 2.470320 2.359603 12 H 3.465950 4.035372 2.465054 2.607518 2.534210 13 H 2.691539 2.865758 2.367083 2.547739 3.048917 14 C 2.697837 3.273466 3.160380 4.061684 3.374018 15 H 2.761465 2.974188 3.450883 4.196193 3.947724 16 H 3.490033 4.107986 4.031616 5.006727 4.066723 6 7 8 9 10 6 C 0.000000 7 H 1.068611 0.000000 8 H 1.074800 1.801619 0.000000 9 C 2.693209 2.749124 3.487125 0.000000 10 H 3.262775 2.953520 4.099548 1.075402 0.000000 11 C 3.156652 3.443078 4.029161 1.385159 2.121656 12 H 4.055792 4.186279 5.002398 2.137848 2.452926 13 H 3.375676 3.945413 4.069323 2.118146 3.053224 14 C 2.047893 2.346006 2.476928 1.383936 2.120806 15 H 2.353734 3.015878 2.486127 2.129012 3.057241 16 H 2.476256 2.476336 2.658736 2.129883 2.438351 11 12 13 14 15 11 C 0.000000 12 H 1.074402 0.000000 13 H 1.070221 1.809908 0.000000 14 C 2.408639 3.380336 2.674856 0.000000 15 H 2.702477 3.755795 2.526724 1.068570 0.000000 16 H 3.375920 4.258553 3.732830 1.074780 1.802066 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 -1.410248 0.012167 0.273180 2 1 0 -1.859157 -0.003196 1.250225 3 6 0 -0.998434 -1.186380 -0.286246 4 1 0 -1.334008 -2.119489 0.127241 5 1 0 -0.759093 -1.211350 -1.329127 6 6 0 -0.975222 1.222062 -0.238478 7 1 0 -0.765586 1.316718 -1.282040 8 1 0 -1.273170 2.137586 0.239263 9 6 0 1.407801 -0.032232 -0.274864 10 1 0 1.846164 -0.062191 -1.256409 11 6 0 0.959569 -1.216021 0.287629 12 1 0 1.260680 -2.159944 -0.127919 13 1 0 0.728111 -1.232776 1.332387 14 6 0 1.015944 1.191472 0.239213 15 1 0 0.818037 1.291893 1.284483 16 1 0 1.341558 2.096347 -0.240712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6096167 4.0124507 2.4660048 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9086426272 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000336 -0.005565 -0.007787 Ang= -1.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724581. 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(RHF) = -231.617600450 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0014 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 -0.007639057 0.000001617 0.004450138 2 1 0.001838325 0.000141660 -0.000596145 3 6 0.005524773 0.001915475 -0.004673354 4 1 -0.001068328 -0.000132167 0.000663334 5 1 -0.005351648 -0.002170249 0.000732254 6 6 0.003673290 0.001073808 -0.002401598 7 1 -0.005990876 -0.000071829 0.000242792 8 1 -0.000905146 0.000135435 0.000603722 9 6 0.007709410 0.001278380 -0.004207810 10 1 -0.001665050 -0.000019224 0.000573981 11 6 -0.005294179 0.000009649 0.004702909 12 1 0.001269524 0.000093769 -0.000758395 13 1 0.004882397 -0.002090990 -0.001228755 14 6 -0.003488581 -0.000193883 0.002303433 15 1 0.005628236 -0.000298262 0.000013544 16 1 0.000876909 0.000326810 -0.000420050 ------------------------------------------------------------------- Cartesian Forces: Max 0.007709410 RMS 0.003045736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003056534 RMS 0.000933333 Search for a saddle point. Step number 8 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05517 0.00629 0.01164 0.01375 0.01523 Eigenvalues --- 0.01646 0.01671 0.01946 0.02411 0.02451 Eigenvalues --- 0.02563 0.02636 0.02908 0.03150 0.03511 Eigenvalues --- 0.04110 0.04461 0.05200 0.06307 0.06644 Eigenvalues --- 0.07832 0.07981 0.08191 0.09463 0.14385 Eigenvalues --- 0.14623 0.14727 0.16978 0.27765 0.30872 Eigenvalues --- 0.31997 0.36015 0.38606 0.39061 0.40176 Eigenvalues --- 0.40215 0.40287 0.40320 0.40531 0.43917 Eigenvalues --- 0.48028 0.54458 Eigenvectors required to have negative eigenvalues: A9 A10 A23 A27 A29 1 -0.23092 0.23063 -0.23062 0.22886 0.19113 A15 A17 A34 D13 D47 1 0.19055 -0.19023 -0.18877 -0.17795 -0.17595 RFO step: Lambda0=2.253122067D-05 Lambda=-3.20421879D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03094815 RMS(Int)= 0.00101586 Iteration 2 RMS(Cart)= 0.00096963 RMS(Int)= 0.00055539 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00055539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03211 0.00014 0.00000 0.00035 0.00035 2.03246 R2 2.61784 0.00191 0.00000 0.00739 0.00746 2.62531 R3 2.61499 0.00101 0.00000 0.00787 0.00784 2.62283 R4 2.03027 0.00027 0.00000 0.00258 0.00258 2.03285 R5 2.02254 0.00058 0.00000 0.00788 0.00801 2.03056 R6 4.47314 0.00186 0.00000 0.04164 0.04171 4.51485 R7 4.45900 0.00210 0.00000 0.05316 0.05307 4.51208 R8 2.01938 0.00143 0.00000 0.00937 0.00941 2.02879 R9 2.03108 0.00036 0.00000 0.00197 0.00197 2.03305 R10 4.44791 0.00278 0.00000 0.07871 0.07881 4.52672 R11 4.43331 0.00306 0.00000 0.09176 0.09167 4.52498 R12 2.03222 0.00014 0.00000 0.00031 0.00031 2.03253 R13 2.61757 0.00184 0.00000 0.00762 0.00765 2.62522 R14 2.61526 0.00099 0.00000 0.00765 0.00758 2.62284 R15 2.03033 0.00027 0.00000 0.00256 0.00256 2.03288 R16 2.02242 0.00068 0.00000 0.00781 0.00779 2.03022 R17 2.01930 0.00157 0.00000 0.00890 0.00876 2.02806 R18 2.03104 0.00036 0.00000 0.00197 0.00197 2.03301 A1 2.06991 0.00009 0.00000 -0.00522 -0.00588 2.06403 A2 2.07108 -0.00011 0.00000 -0.00451 -0.00522 2.06586 A3 2.11028 -0.00031 0.00000 -0.00753 -0.00858 2.10170 A4 2.09805 -0.00036 0.00000 -0.01756 -0.01835 2.07969 A5 2.07162 -0.00008 0.00000 -0.00224 -0.00422 2.06741 A6 1.52843 0.00054 0.00000 0.04016 0.03947 1.56790 A7 2.00931 -0.00045 0.00000 -0.01792 -0.01859 1.99072 A8 1.51840 -0.00009 0.00000 -0.01341 -0.01259 1.50581 A9 2.09756 0.00132 0.00000 0.04623 0.04565 2.14320 A10 1.04175 -0.00128 0.00000 -0.04624 -0.04671 0.99504 A11 2.09463 -0.00030 0.00000 -0.01601 -0.01694 2.07768 A12 2.08663 -0.00024 0.00000 -0.00921 -0.00988 2.07676 A13 1.59701 -0.00010 0.00000 -0.01265 -0.01251 1.58450 A14 1.99655 -0.00010 0.00000 -0.01087 -0.01242 1.98413 A15 2.07120 0.00113 0.00000 0.06774 0.06792 2.13912 A16 1.46895 0.00025 0.00000 0.01978 0.01956 1.48850 A17 1.05985 -0.00104 0.00000 -0.06330 -0.06365 0.99620 A18 2.07002 0.00007 0.00000 -0.00544 -0.00601 2.06401 A19 2.07042 -0.00006 0.00000 -0.00428 -0.00489 2.06553 A20 2.10971 -0.00035 0.00000 -0.00701 -0.00806 2.10165 A21 1.52654 0.00054 0.00000 0.04113 0.04052 1.56707 A22 1.51162 0.00014 0.00000 -0.00742 -0.00653 1.50509 A23 2.10759 0.00110 0.00000 0.03848 0.03783 2.14542 A24 2.09796 -0.00032 0.00000 -0.01802 -0.01887 2.07908 A25 2.07121 -0.00012 0.00000 -0.00176 -0.00358 2.06763 A26 2.00913 -0.00045 0.00000 -0.01783 -0.01852 1.99060 A27 1.03550 -0.00117 0.00000 -0.04117 -0.04171 0.99379 A28 1.59215 0.00018 0.00000 -0.00877 -0.00859 1.58357 A29 2.08133 0.00087 0.00000 0.05947 0.05948 2.14081 A30 1.46617 0.00023 0.00000 0.02127 0.02116 1.48733 A31 2.09312 -0.00029 0.00000 -0.01501 -0.01588 2.07725 A32 2.08609 -0.00023 0.00000 -0.00871 -0.00933 2.07676 A33 1.99740 -0.00012 0.00000 -0.01122 -0.01259 1.98481 A34 1.05340 -0.00091 0.00000 -0.05757 -0.05801 0.99539 D1 0.25973 0.00136 0.00000 0.05985 0.05950 0.31924 D2 2.90389 -0.00076 0.00000 -0.02895 -0.02876 2.87513 D3 -1.22562 0.00111 0.00000 0.05019 0.05012 -1.17550 D4 3.12904 -0.00005 0.00000 -0.01287 -0.01318 3.11586 D5 -0.50999 -0.00216 0.00000 -0.10167 -0.10144 -0.61143 D6 1.64369 -0.00029 0.00000 -0.02254 -0.02256 1.62113 D7 -2.86310 0.00029 0.00000 0.00537 0.00511 -2.85799 D8 -0.22507 -0.00114 0.00000 -0.07798 -0.07779 -0.30286 D9 1.24350 -0.00091 0.00000 -0.06212 -0.06205 1.18144 D10 0.55096 0.00166 0.00000 0.07825 0.07797 0.62892 D11 -3.09420 0.00023 0.00000 -0.00510 -0.00493 -3.09913 D12 -1.62564 0.00047 0.00000 0.01076 0.01081 -1.61483 D13 1.81607 0.00129 0.00000 0.05196 0.05194 1.86802 D14 -1.79842 -0.00071 0.00000 -0.03265 -0.03219 -1.83061 D15 -0.02032 -0.00034 0.00000 -0.03474 -0.03498 -0.05530 D16 -2.08594 0.00009 0.00000 0.03882 0.03806 -2.04788 D17 2.09530 0.00049 0.00000 0.05883 0.05891 2.15421 D18 0.04498 0.00076 0.00000 0.07719 0.07828 0.12326 D19 -2.08713 0.00019 0.00000 0.03939 0.03880 -2.04833 D20 2.09346 0.00058 0.00000 0.06077 0.06082 2.15428 D21 0.04523 0.00076 0.00000 0.07743 0.07819 0.12341 D22 -1.83451 -0.00066 0.00000 -0.04086 -0.04027 -1.87479 D23 1.78609 0.00074 0.00000 0.03787 0.03766 1.82375 D24 0.09426 -0.00010 0.00000 -0.01580 -0.01579 0.07847 D25 1.98631 0.00031 0.00000 0.03319 0.03322 2.01954 D26 -0.20892 0.00026 0.00000 0.03256 0.03301 -0.17591 D27 -2.21017 0.00007 0.00000 0.02468 0.02392 -2.18625 D28 1.98430 0.00043 0.00000 0.03456 0.03457 2.01887 D29 -0.21003 0.00029 0.00000 0.03359 0.03396 -0.17607 D30 -2.21213 0.00017 0.00000 0.02601 0.02533 -2.18680 D31 -1.21291 0.00085 0.00000 0.04069 0.04062 -1.17229 D32 0.26348 0.00137 0.00000 0.05808 0.05771 0.32119 D33 2.90605 -0.00075 0.00000 -0.03017 -0.02992 2.87613 D34 1.65163 -0.00053 0.00000 -0.02862 -0.02866 1.62297 D35 3.12802 -0.00002 0.00000 -0.01122 -0.01156 3.11645 D36 -0.51260 -0.00214 0.00000 -0.09947 -0.09920 -0.61179 D37 1.23274 -0.00080 0.00000 -0.05444 -0.05430 1.17844 D38 -2.86552 0.00028 0.00000 0.00604 0.00573 -2.85979 D39 -0.22989 -0.00117 0.00000 -0.07427 -0.07410 -0.30399 D40 -1.63173 0.00057 0.00000 0.01506 0.01521 -1.61652 D41 0.55319 0.00164 0.00000 0.07554 0.07524 0.62843 D42 -3.09437 0.00019 0.00000 -0.00478 -0.00459 -3.09896 D43 -0.02052 -0.00034 0.00000 -0.03495 -0.03492 -0.05544 D44 1.82029 0.00112 0.00000 0.04842 0.04839 1.86868 D45 -1.79567 -0.00087 0.00000 -0.03582 -0.03534 -1.83101 D46 0.09515 -0.00013 0.00000 -0.01654 -0.01652 0.07863 D47 -1.83391 -0.00086 0.00000 -0.04098 -0.04040 -1.87430 D48 1.78933 0.00055 0.00000 0.03470 0.03446 1.82379 Item Value Threshold Converged? Maximum Force 0.003057 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.091337 0.001800 NO RMS Displacement 0.030981 0.001200 NO Predicted change in Energy=-1.848286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034732 -0.298425 0.304493 2 1 0 0.484441 -0.501842 1.260085 3 6 0 -0.093462 -1.346301 -0.598582 4 1 0 -0.028121 -2.358346 -0.239818 5 1 0 -0.752134 -1.220837 -1.438232 6 6 0 -0.014811 1.017415 -0.134252 7 1 0 -0.677797 1.273944 -0.938764 8 1 0 0.126480 1.810481 0.578852 9 6 0 1.573667 0.110830 -2.089008 10 1 0 1.120938 0.302746 -3.045590 11 6 0 1.627095 -1.202097 -1.638158 12 1 0 1.503151 -2.003744 -2.344736 13 1 0 2.283633 -1.436501 -0.820705 14 6 0 1.700383 1.166031 -1.196322 15 1 0 2.369192 1.065516 -0.363041 16 1 0 1.615917 2.173389 -1.564417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075533 0.000000 3 C 1.389253 2.121727 0.000000 4 H 2.131548 2.441114 1.075739 0.000000 5 H 2.122992 3.054011 1.074524 1.803972 0.000000 6 C 1.387943 2.121690 2.410175 3.377437 2.693284 7 H 2.127377 3.056003 2.706078 3.755547 2.545374 8 H 2.128656 2.437017 3.376388 4.251263 3.745595 9 C 2.874832 3.574662 2.669067 3.475926 2.757934 10 H 3.572717 4.426209 3.190920 4.034117 2.900569 11 C 2.669482 3.193091 2.015398 2.456015 2.387688 12 H 3.476029 4.035866 2.455699 2.627016 2.553626 13 H 2.760225 2.905231 2.389154 2.555668 3.105436 14 C 2.677960 3.208465 3.144357 4.040279 3.430816 15 H 2.784895 2.939972 3.454997 4.181522 4.015735 16 H 3.478913 4.051532 4.030265 4.999404 4.140575 6 7 8 9 10 6 C 0.000000 7 H 1.073592 0.000000 8 H 1.075841 1.799415 0.000000 9 C 2.676982 2.782982 3.478598 0.000000 10 H 3.205708 2.935538 4.049542 1.075567 0.000000 11 C 3.143854 3.454339 4.030211 1.389207 2.121699 12 H 4.039536 4.180494 4.999090 2.131148 2.440733 13 H 3.431583 4.016281 4.141854 2.122940 3.054006 14 C 2.022861 2.394519 2.458399 1.387946 2.121511 15 H 2.395439 3.107900 2.543991 2.126793 3.055491 16 H 2.457829 2.541961 2.635095 2.128645 2.436838 11 12 13 14 15 11 C 0.000000 12 H 1.075756 0.000000 13 H 1.074346 1.803770 0.000000 14 C 2.410107 3.377162 2.693407 0.000000 15 H 2.705310 3.754664 2.544968 1.073204 0.000000 16 H 3.376309 4.250888 3.745698 1.075825 1.799475 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 -1.410311 -0.000068 0.279048 2 1 0 -1.807551 -0.005280 1.278521 3 6 0 -0.974918 -1.203273 -0.262018 4 1 0 -1.304443 -2.126708 0.180584 5 1 0 -0.813689 -1.258974 -1.322916 6 6 0 -0.977286 1.206880 -0.252131 7 1 0 -0.828882 1.286333 -1.312443 8 1 0 -1.297487 2.124453 0.209351 9 6 0 1.409753 -0.004539 -0.279413 10 1 0 1.804279 -0.010893 -1.279989 11 6 0 0.971086 -1.206219 0.262280 12 1 0 1.297575 -2.130453 -0.180946 13 1 0 0.811563 -1.261704 1.323266 14 6 0 0.981624 1.203845 0.252479 15 1 0 0.834844 1.283136 1.312637 16 1 0 1.304098 2.120334 -0.209536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5973018 4.0402319 2.4767779 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9174323073 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000148 -0.004444 -0.007218 Ang= -0.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724635. 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(RHF) = -231.619284704 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0016 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 -0.001001911 0.000061064 0.000926944 2 1 0.000391092 0.000119691 0.000038716 3 6 0.000202949 0.000393441 -0.001180160 4 1 0.000040450 -0.000091396 -0.000071038 5 1 -0.000194810 -0.000912918 0.000237269 6 6 -0.000046495 0.000465747 0.001218019 7 1 0.000037086 -0.000205660 -0.000686823 8 1 0.000049350 0.000083974 0.000179875 9 6 0.001017715 0.000428633 -0.000827627 10 1 -0.000307870 0.000121564 -0.000009472 11 6 -0.000220296 -0.000083094 0.000987567 12 1 -0.000068397 -0.000139170 0.000066935 13 1 0.000158291 -0.000772944 -0.000393602 14 6 -0.000137775 0.000785443 -0.001196234 15 1 0.000088187 -0.000410583 0.000824489 16 1 -0.000007569 0.000156207 -0.000114859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218019 RMS 0.000533040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001118372 RMS 0.000267323 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05433 0.00588 0.01149 0.01361 0.01503 Eigenvalues --- 0.01663 0.01673 0.02062 0.02402 0.02445 Eigenvalues --- 0.02574 0.02617 0.02902 0.03134 0.03581 Eigenvalues --- 0.03973 0.04306 0.05059 0.06230 0.06561 Eigenvalues --- 0.07539 0.07865 0.07990 0.09190 0.14023 Eigenvalues --- 0.14299 0.14544 0.16653 0.27014 0.30411 Eigenvalues --- 0.31891 0.35868 0.38595 0.39056 0.40135 Eigenvalues --- 0.40212 0.40286 0.40321 0.40505 0.43877 Eigenvalues --- 0.47991 0.54488 Eigenvectors required to have negative eigenvalues: A9 A23 A10 A27 D13 1 -0.23522 -0.23359 0.23286 0.23110 -0.18674 A29 A15 A17 A34 D44 1 0.18547 0.18483 -0.18465 -0.18413 -0.17977 RFO step: Lambda0=2.149446188D-05 Lambda=-1.00451813D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01144179 RMS(Int)= 0.00010342 Iteration 2 RMS(Cart)= 0.00012021 RMS(Int)= 0.00004785 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03246 0.00018 0.00000 0.00051 0.00051 2.03297 R2 2.62531 0.00110 0.00000 -0.00001 0.00000 2.62531 R3 2.62283 0.00040 0.00000 0.00261 0.00260 2.62543 R4 2.03285 0.00006 0.00000 0.00065 0.00065 2.03350 R5 2.03056 -0.00024 0.00000 0.00041 0.00042 2.03098 R6 4.51485 0.00011 0.00000 0.00018 0.00017 4.51501 R7 4.51208 0.00012 0.00000 0.00290 0.00289 4.51497 R8 2.02879 0.00066 0.00000 0.00094 0.00093 2.02972 R9 2.03305 0.00019 0.00000 0.00034 0.00034 2.03338 R10 4.52672 0.00019 0.00000 -0.00034 -0.00033 4.52639 R11 4.52498 0.00015 0.00000 0.00053 0.00054 4.52552 R12 2.03253 0.00016 0.00000 0.00045 0.00045 2.03298 R13 2.62522 0.00112 0.00000 0.00005 0.00006 2.62528 R14 2.62284 0.00041 0.00000 0.00264 0.00262 2.62546 R15 2.03288 0.00007 0.00000 0.00061 0.00061 2.03349 R16 2.03022 -0.00013 0.00000 0.00059 0.00060 2.03082 R17 2.02806 0.00087 0.00000 0.00155 0.00154 2.02960 R18 2.03301 0.00019 0.00000 0.00033 0.00033 2.03334 A1 2.06403 0.00013 0.00000 -0.00169 -0.00169 2.06234 A2 2.06586 -0.00017 0.00000 -0.00273 -0.00274 2.06312 A3 2.10170 -0.00003 0.00000 0.00148 0.00145 2.10315 A4 2.07969 -0.00007 0.00000 -0.00270 -0.00268 2.07702 A5 2.06741 0.00024 0.00000 0.00781 0.00788 2.07528 A6 1.56790 0.00012 0.00000 0.01494 0.01490 1.58280 A7 1.99072 -0.00023 0.00000 -0.00342 -0.00351 1.98721 A8 1.50581 -0.00010 0.00000 -0.01436 -0.01434 1.49146 A9 2.14320 0.00004 0.00000 -0.00620 -0.00639 2.13681 A10 0.99504 -0.00002 0.00000 0.00471 0.00458 0.99962 A11 2.07768 -0.00011 0.00000 -0.00104 -0.00104 2.07665 A12 2.07676 0.00004 0.00000 -0.00001 0.00001 2.07676 A13 1.58450 0.00015 0.00000 -0.00665 -0.00670 1.57780 A14 1.98413 0.00017 0.00000 0.00219 0.00218 1.98632 A15 2.13912 -0.00040 0.00000 0.00166 0.00166 2.14078 A16 1.48850 0.00009 0.00000 0.00359 0.00360 1.49211 A17 0.99620 0.00046 0.00000 -0.00019 -0.00025 0.99596 A18 2.06401 0.00012 0.00000 -0.00168 -0.00168 2.06233 A19 2.06553 -0.00013 0.00000 -0.00255 -0.00256 2.06297 A20 2.10165 -0.00007 0.00000 0.00154 0.00151 2.10316 A21 1.56707 0.00016 0.00000 0.01569 0.01565 1.58271 A22 1.50509 -0.00009 0.00000 -0.01386 -0.01385 1.49124 A23 2.14542 -0.00003 0.00000 -0.00830 -0.00849 2.13693 A24 2.07908 -0.00001 0.00000 -0.00228 -0.00225 2.07683 A25 2.06763 0.00020 0.00000 0.00773 0.00780 2.07542 A26 1.99060 -0.00023 0.00000 -0.00320 -0.00329 1.98731 A27 0.99379 -0.00001 0.00000 0.00593 0.00580 0.99959 A28 1.58357 0.00021 0.00000 -0.00565 -0.00571 1.57786 A29 2.14081 -0.00050 0.00000 0.00068 0.00068 2.14148 A30 1.48733 0.00013 0.00000 0.00466 0.00468 1.49201 A31 2.07725 -0.00009 0.00000 -0.00093 -0.00092 2.07633 A32 2.07676 0.00004 0.00000 0.00008 0.00010 2.07686 A33 1.98481 0.00015 0.00000 0.00140 0.00138 1.98619 A34 0.99539 0.00045 0.00000 0.00023 0.00017 0.99556 D1 0.31924 0.00013 0.00000 -0.00402 -0.00404 0.31520 D2 2.87513 -0.00005 0.00000 -0.00204 -0.00206 2.87307 D3 -1.17550 0.00018 0.00000 0.00395 0.00397 -1.17153 D4 3.11586 -0.00014 0.00000 -0.01404 -0.01409 3.10177 D5 -0.61143 -0.00032 0.00000 -0.01207 -0.01212 -0.62355 D6 1.62113 -0.00009 0.00000 -0.00608 -0.00609 1.61504 D7 -2.85799 -0.00035 0.00000 -0.01432 -0.01434 -2.87233 D8 -0.30286 -0.00009 0.00000 -0.01152 -0.01151 -0.31437 D9 1.18144 0.00009 0.00000 -0.01110 -0.01111 1.17033 D10 0.62892 -0.00014 0.00000 -0.00448 -0.00448 0.62444 D11 -3.09913 0.00011 0.00000 -0.00168 -0.00165 -3.10078 D12 -1.61483 0.00030 0.00000 -0.00126 -0.00125 -1.61608 D13 1.86802 0.00026 0.00000 0.00499 0.00494 1.87295 D14 -1.83061 0.00013 0.00000 0.00685 0.00683 -1.82377 D15 -0.05530 -0.00015 0.00000 -0.01843 -0.01838 -0.07368 D16 -2.04788 -0.00006 0.00000 0.02236 0.02235 -2.02554 D17 2.15421 0.00001 0.00000 0.02564 0.02572 2.17993 D18 0.12326 0.00036 0.00000 0.04119 0.04114 0.16440 D19 -2.04833 -0.00001 0.00000 0.02265 0.02264 -2.02569 D20 2.15428 0.00000 0.00000 0.02558 0.02567 2.17995 D21 0.12341 0.00035 0.00000 0.04109 0.04100 0.16441 D22 -1.87479 0.00020 0.00000 0.00137 0.00142 -1.87336 D23 1.82375 -0.00001 0.00000 -0.00066 -0.00064 1.82311 D24 0.07847 -0.00002 0.00000 -0.00788 -0.00790 0.07057 D25 2.01954 -0.00009 0.00000 0.01214 0.01211 2.03165 D26 -0.17591 0.00012 0.00000 0.01798 0.01798 -0.15793 D27 -2.18625 -0.00006 0.00000 0.01259 0.01258 -2.17367 D28 2.01887 -0.00005 0.00000 0.01272 0.01268 2.03155 D29 -0.17607 0.00013 0.00000 0.01809 0.01808 -0.15799 D30 -2.18680 -0.00004 0.00000 0.01315 0.01313 -2.17368 D31 -1.17229 0.00011 0.00000 0.00114 0.00116 -1.17113 D32 0.32119 0.00011 0.00000 -0.00586 -0.00588 0.31531 D33 2.87613 -0.00004 0.00000 -0.00279 -0.00282 2.87332 D34 1.62297 -0.00014 0.00000 -0.00803 -0.00804 1.61494 D35 3.11645 -0.00015 0.00000 -0.01503 -0.01508 3.10137 D36 -0.61179 -0.00030 0.00000 -0.01196 -0.01201 -0.62380 D37 1.17844 0.00015 0.00000 -0.00868 -0.00868 1.16976 D38 -2.85979 -0.00035 0.00000 -0.01233 -0.01236 -2.87214 D39 -0.30399 -0.00011 0.00000 -0.01087 -0.01086 -0.31486 D40 -1.61652 0.00036 0.00000 0.00033 0.00034 -1.61618 D41 0.62843 -0.00014 0.00000 -0.00333 -0.00333 0.62510 D42 -3.09896 0.00010 0.00000 -0.00187 -0.00184 -3.10079 D43 -0.05544 -0.00015 0.00000 -0.01835 -0.01825 -0.07369 D44 1.86868 0.00024 0.00000 0.00441 0.00436 1.87304 D45 -1.83101 0.00016 0.00000 0.00739 0.00737 -1.82364 D46 0.07863 -0.00004 0.00000 -0.00799 -0.00800 0.07063 D47 -1.87430 0.00017 0.00000 0.00054 0.00060 -1.87370 D48 1.82379 -0.00003 0.00000 -0.00047 -0.00045 1.82334 Item Value Threshold Converged? Maximum Force 0.001118 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.040498 0.001800 NO RMS Displacement 0.011418 0.001200 NO Predicted change in Energy=-3.998674D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030562 -0.294340 0.306175 2 1 0 0.485374 -0.490037 1.261266 3 6 0 -0.091814 -1.348679 -0.590163 4 1 0 -0.012715 -2.357212 -0.223349 5 1 0 -0.753810 -1.242268 -1.430118 6 6 0 -0.019221 1.020291 -0.140446 7 1 0 -0.676650 1.269557 -0.952423 8 1 0 0.116170 1.817655 0.569273 9 6 0 1.578725 0.114994 -2.089336 10 1 0 1.123694 0.314281 -3.043584 11 6 0 1.625177 -1.201173 -1.647145 12 1 0 1.488032 -1.995907 -2.359557 13 1 0 2.282499 -1.453647 -0.835303 14 6 0 1.704142 1.166077 -1.189481 15 1 0 2.366481 1.056787 -0.351103 16 1 0 1.626659 2.175877 -1.552901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075801 0.000000 3 C 1.389255 2.120896 0.000000 4 H 2.130190 2.436908 1.076081 0.000000 5 H 2.128032 3.056955 1.074749 1.802391 0.000000 6 C 1.389318 2.121439 2.412371 3.378527 2.705929 7 H 2.128378 3.057268 2.707106 3.758432 2.558009 8 H 2.130040 2.437335 3.378345 4.251397 3.757333 9 C 2.881465 3.576033 2.679657 3.482297 2.778030 10 H 3.575786 4.425619 3.203462 4.047472 2.924233 11 C 2.679664 3.203703 2.021640 2.458925 2.389219 12 H 3.482195 4.047632 2.458775 2.635559 2.541198 13 H 2.778162 2.924688 2.389242 2.541442 3.101236 14 C 2.677811 3.199103 3.147798 4.036654 3.449574 15 H 2.777422 2.920780 3.447699 4.163206 4.023201 16 H 3.479319 4.040935 4.037636 5.000415 4.167184 6 7 8 9 10 6 C 0.000000 7 H 1.074083 0.000000 8 H 1.076020 1.801259 0.000000 9 C 2.677904 2.777104 3.479414 0.000000 10 H 3.198893 2.920059 4.040788 1.075805 0.000000 11 C 3.147871 3.447543 4.037688 1.389239 2.120879 12 H 4.036548 4.162828 5.000330 2.130058 2.436720 13 H 3.449799 4.023198 4.167401 2.128036 3.056944 14 C 2.022797 2.394802 2.457523 1.389332 2.121361 15 H 2.395262 3.109261 2.547530 2.128143 3.057007 16 H 2.457504 2.547003 2.629357 2.130093 2.437344 11 12 13 14 15 11 C 0.000000 12 H 1.076078 0.000000 13 H 1.074665 1.802381 0.000000 14 C 2.412377 3.378450 2.706084 0.000000 15 H 2.706961 3.758258 2.558082 1.074018 0.000000 16 H 3.378364 4.251316 3.757462 1.075999 1.801116 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 -1.413800 0.000677 0.277229 2 1 0 -1.805822 0.002440 1.279060 3 6 0 -0.978165 -1.206686 -0.254302 4 1 0 -1.301800 -2.125282 0.203291 5 1 0 -0.821576 -1.280982 -1.314984 6 6 0 -0.977725 1.205680 -0.259436 7 1 0 -0.821594 1.277023 -1.319713 8 1 0 -1.300424 2.126107 0.194985 9 6 0 1.413826 0.000964 -0.277178 10 1 0 1.805506 0.002877 -1.279146 11 6 0 0.978445 -1.206484 0.254328 12 1 0 1.302164 -2.124892 -0.203575 13 1 0 0.821969 -1.281006 1.314925 14 6 0 0.977397 1.205887 0.259417 15 1 0 0.821842 1.277071 1.319724 16 1 0 1.299864 2.126415 -0.194914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905344 4.0281687 2.4693753 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6965736459 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000054 -0.000856 Ang= 0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724635. 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(RHF) = -231.619315640 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0017 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 0.000127740 0.000023718 -0.000483358 2 1 -0.000027934 0.000074168 0.000060427 3 6 -0.000364676 0.000092495 -0.000687577 4 1 -0.000003855 0.000062572 -0.000106769 5 1 -0.000024112 -0.000078321 0.000521956 6 6 0.000503984 0.000050832 0.000351910 7 1 -0.000021499 -0.000136869 -0.000108662 8 1 -0.000091975 -0.000008519 0.000023573 9 6 -0.000189879 -0.000100498 0.000461855 10 1 0.000041909 0.000074890 -0.000039110 11 6 0.000312328 -0.000193451 0.000602501 12 1 0.000022535 0.000003166 0.000128765 13 1 0.000063171 0.000108412 -0.000469021 14 6 -0.000432559 0.000185991 -0.000343240 15 1 0.000007630 -0.000164466 0.000129528 16 1 0.000077193 0.000005881 -0.000042777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687577 RMS 0.000250006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589332 RMS 0.000131192 Search for a saddle point. Step number 10 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05321 0.00450 0.01138 0.01361 0.01505 Eigenvalues --- 0.01662 0.01671 0.02037 0.02402 0.02450 Eigenvalues --- 0.02571 0.02639 0.02946 0.03133 0.03583 Eigenvalues --- 0.03971 0.04287 0.05062 0.06278 0.06640 Eigenvalues --- 0.07543 0.07872 0.08012 0.09175 0.13973 Eigenvalues --- 0.14255 0.14534 0.16649 0.27011 0.30423 Eigenvalues --- 0.31884 0.35854 0.38594 0.39055 0.40125 Eigenvalues --- 0.40212 0.40285 0.40321 0.40507 0.43876 Eigenvalues --- 0.47984 0.54490 Eigenvectors required to have negative eigenvalues: A9 A10 A23 A27 D13 1 -0.23282 0.23065 -0.22996 0.22825 -0.19467 D44 A29 A17 A34 A15 1 -0.18724 0.18602 -0.18575 -0.18535 0.18532 RFO step: Lambda0=2.634931428D-06 Lambda=-1.63866802D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217550 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03297 0.00003 0.00000 0.00019 0.00019 2.03316 R2 2.62531 -0.00002 0.00000 -0.00104 -0.00104 2.62427 R3 2.62543 -0.00022 0.00000 0.00073 0.00072 2.62616 R4 2.03350 -0.00010 0.00000 -0.00009 -0.00009 2.03340 R5 2.03098 -0.00059 0.00000 -0.00094 -0.00094 2.03004 R6 4.51501 0.00011 0.00000 0.00864 0.00864 4.52365 R7 4.51497 0.00009 0.00000 0.00835 0.00835 4.52332 R8 2.02972 0.00012 0.00000 0.00051 0.00051 2.03023 R9 2.03338 0.00000 0.00000 -0.00009 -0.00009 2.03329 R10 4.52639 -0.00017 0.00000 -0.00664 -0.00664 4.51975 R11 4.52552 -0.00017 0.00000 -0.00451 -0.00451 4.52101 R12 2.03298 0.00003 0.00000 0.00018 0.00018 2.03316 R13 2.62528 0.00000 0.00000 -0.00098 -0.00097 2.62431 R14 2.62546 -0.00022 0.00000 0.00078 0.00078 2.62624 R15 2.03349 -0.00009 0.00000 -0.00010 -0.00010 2.03340 R16 2.03082 -0.00055 0.00000 -0.00072 -0.00071 2.03011 R17 2.02960 0.00017 0.00000 0.00041 0.00040 2.03000 R18 2.03334 0.00001 0.00000 -0.00003 -0.00003 2.03331 A1 2.06234 0.00002 0.00000 0.00023 0.00023 2.06257 A2 2.06312 -0.00016 0.00000 -0.00134 -0.00134 2.06178 A3 2.10315 0.00017 0.00000 0.00152 0.00152 2.10467 A4 2.07702 0.00002 0.00000 -0.00036 -0.00037 2.07665 A5 2.07528 0.00004 0.00000 0.00236 0.00236 2.07765 A6 1.58280 -0.00017 0.00000 -0.00135 -0.00136 1.58144 A7 1.98721 -0.00009 0.00000 -0.00149 -0.00149 1.98572 A8 1.49146 -0.00003 0.00000 -0.00216 -0.00216 1.48931 A9 2.13681 0.00025 0.00000 0.00217 0.00217 2.13898 A10 0.99962 -0.00024 0.00000 -0.00253 -0.00253 0.99709 A11 2.07665 -0.00025 0.00000 -0.00292 -0.00292 2.07373 A12 2.07676 0.00013 0.00000 0.00021 0.00020 2.07697 A13 1.57780 0.00003 0.00000 -0.00074 -0.00074 1.57706 A14 1.98632 0.00007 0.00000 0.00001 0.00000 1.98632 A15 2.14078 0.00011 0.00000 0.00463 0.00464 2.14542 A16 1.49211 0.00001 0.00000 0.00135 0.00134 1.49345 A17 0.99596 -0.00009 0.00000 -0.00419 -0.00420 0.99176 A18 2.06233 0.00001 0.00000 0.00020 0.00020 2.06252 A19 2.06297 -0.00014 0.00000 -0.00111 -0.00111 2.06186 A20 2.10316 0.00016 0.00000 0.00143 0.00143 2.10459 A21 1.58271 -0.00016 0.00000 -0.00126 -0.00126 1.58145 A22 1.49124 -0.00002 0.00000 -0.00236 -0.00236 1.48888 A23 2.13693 0.00024 0.00000 0.00225 0.00225 2.13917 A24 2.07683 0.00004 0.00000 0.00000 -0.00001 2.07682 A25 2.07542 0.00003 0.00000 0.00213 0.00213 2.07756 A26 1.98731 -0.00010 0.00000 -0.00155 -0.00154 1.98577 A27 0.99959 -0.00025 0.00000 -0.00264 -0.00265 0.99695 A28 1.57786 0.00003 0.00000 -0.00057 -0.00057 1.57729 A29 2.14148 0.00007 0.00000 0.00315 0.00315 2.14464 A30 1.49201 0.00001 0.00000 0.00119 0.00119 1.49320 A31 2.07633 -0.00022 0.00000 -0.00232 -0.00233 2.07400 A32 2.07686 0.00011 0.00000 0.00011 0.00011 2.07697 A33 1.98619 0.00008 0.00000 0.00028 0.00028 1.98647 A34 0.99556 -0.00008 0.00000 -0.00326 -0.00326 0.99231 D1 0.31520 -0.00005 0.00000 -0.00286 -0.00286 0.31234 D2 2.87307 -0.00012 0.00000 -0.00242 -0.00242 2.87064 D3 -1.17153 0.00009 0.00000 0.00035 0.00034 -1.17119 D4 3.10177 0.00000 0.00000 -0.00184 -0.00183 3.09994 D5 -0.62355 -0.00007 0.00000 -0.00140 -0.00139 -0.62494 D6 1.61504 0.00013 0.00000 0.00137 0.00137 1.61641 D7 -2.87233 0.00004 0.00000 0.00169 0.00169 -2.87065 D8 -0.31437 -0.00002 0.00000 -0.00329 -0.00329 -0.31765 D9 1.17033 0.00000 0.00000 -0.00217 -0.00217 1.16816 D10 0.62444 -0.00004 0.00000 0.00035 0.00035 0.62478 D11 -3.10078 -0.00010 0.00000 -0.00463 -0.00463 -3.10541 D12 -1.61608 -0.00008 0.00000 -0.00351 -0.00351 -1.61959 D13 1.87295 0.00002 0.00000 -0.00066 -0.00065 1.87231 D14 -1.82377 -0.00001 0.00000 0.00004 0.00005 -1.82372 D15 -0.07368 0.00002 0.00000 -0.00265 -0.00265 -0.07633 D16 -2.02554 -0.00004 0.00000 0.00338 0.00338 -2.02216 D17 2.17993 -0.00007 0.00000 0.00357 0.00357 2.18350 D18 0.16440 0.00000 0.00000 0.00634 0.00634 0.17074 D19 -2.02569 -0.00003 0.00000 0.00357 0.00357 -2.02212 D20 2.17995 -0.00008 0.00000 0.00339 0.00339 2.18334 D21 0.16441 0.00000 0.00000 0.00634 0.00635 0.17076 D22 -1.87336 0.00007 0.00000 -0.00126 -0.00125 -1.87462 D23 1.82311 0.00010 0.00000 0.00334 0.00334 1.82645 D24 0.07057 -0.00002 0.00000 -0.00106 -0.00106 0.06951 D25 2.03165 -0.00018 0.00000 0.00053 0.00052 2.03217 D26 -0.15793 0.00006 0.00000 0.00268 0.00268 -0.15525 D27 -2.17367 -0.00005 0.00000 0.00075 0.00075 -2.17293 D28 2.03155 -0.00016 0.00000 0.00086 0.00085 2.03241 D29 -0.15799 0.00007 0.00000 0.00281 0.00281 -0.15518 D30 -2.17368 -0.00005 0.00000 0.00098 0.00097 -2.17270 D31 -1.17113 0.00008 0.00000 -0.00017 -0.00017 -1.17130 D32 0.31531 -0.00004 0.00000 -0.00357 -0.00357 0.31174 D33 2.87332 -0.00012 0.00000 -0.00300 -0.00300 2.87032 D34 1.61494 0.00013 0.00000 0.00122 0.00122 1.61615 D35 3.10137 0.00001 0.00000 -0.00219 -0.00218 3.09919 D36 -0.62380 -0.00006 0.00000 -0.00161 -0.00161 -0.62541 D37 1.16976 0.00002 0.00000 -0.00147 -0.00147 1.16829 D38 -2.87214 0.00003 0.00000 0.00095 0.00095 -2.87120 D39 -0.31486 -0.00001 0.00000 -0.00251 -0.00251 -0.31737 D40 -1.61618 -0.00007 0.00000 -0.00312 -0.00312 -1.61930 D41 0.62510 -0.00006 0.00000 -0.00070 -0.00070 0.62440 D42 -3.10079 -0.00009 0.00000 -0.00416 -0.00416 -3.10495 D43 -0.07369 0.00002 0.00000 -0.00265 -0.00265 -0.07634 D44 1.87304 0.00002 0.00000 -0.00066 -0.00065 1.87239 D45 -1.82364 -0.00001 0.00000 0.00030 0.00031 -1.82333 D46 0.07063 -0.00002 0.00000 -0.00117 -0.00117 0.06946 D47 -1.87370 0.00008 0.00000 -0.00090 -0.00089 -1.87459 D48 1.82334 0.00009 0.00000 0.00239 0.00239 1.82573 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.005743 0.001800 NO RMS Displacement 0.002176 0.001200 NO Predicted change in Energy=-6.885355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032150 -0.293580 0.303318 2 1 0 0.487810 -0.488719 1.258232 3 6 0 -0.093206 -1.348368 -0.591224 4 1 0 -0.012765 -2.356360 -0.223360 5 1 0 -0.756849 -1.245023 -1.429623 6 6 0 -0.016775 1.021651 -0.142825 7 1 0 -0.676844 1.269251 -0.953527 8 1 0 0.116798 1.818756 0.567452 9 6 0 1.577348 0.114687 -2.086581 10 1 0 1.121957 0.314466 -3.040663 11 6 0 1.626568 -1.201463 -1.646261 12 1 0 1.487866 -1.995455 -2.359123 13 1 0 2.285517 -1.456222 -0.836955 14 6 0 1.701952 1.166470 -1.186792 15 1 0 2.365782 1.056001 -0.349475 16 1 0 1.625995 2.176162 -1.550788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075903 0.000000 3 C 1.388703 2.120629 0.000000 4 H 2.129429 2.435934 1.076031 0.000000 5 H 2.128578 3.057080 1.074251 1.801056 0.000000 6 C 1.389702 2.121034 2.413275 3.378974 2.709496 7 H 2.127151 3.055937 2.706257 3.757553 2.560203 8 H 2.130469 2.437061 3.378951 4.251326 3.760095 9 C 2.875053 3.569169 2.677195 3.479386 2.780087 10 H 3.569258 4.419021 3.200217 4.044515 2.925298 11 C 2.677177 3.200134 2.022945 2.458830 2.393638 12 H 3.479091 4.044209 2.458450 2.635077 2.542806 13 H 2.780219 2.925342 2.393812 2.543393 3.106743 14 C 2.672155 3.192481 3.146698 4.034698 3.452531 15 H 2.773688 2.915075 3.447616 4.161442 4.026445 16 H 3.475295 4.035796 4.037168 4.999136 4.170987 6 7 8 9 10 6 C 0.000000 7 H 1.074353 0.000000 8 H 1.075971 1.801444 0.000000 9 C 2.672452 2.774565 3.475766 0.000000 10 H 3.192849 2.916065 4.036301 1.075902 0.000000 11 C 3.146924 3.448190 4.037531 1.388724 2.120620 12 H 4.034706 4.161727 4.999288 2.129550 2.436005 13 H 3.452856 4.027080 4.171472 2.128572 3.057047 14 C 2.016150 2.392414 2.452664 1.389746 2.121118 15 H 2.391748 3.109329 2.545678 2.127260 3.056054 16 H 2.452335 2.546031 2.625329 2.130521 2.437149 11 12 13 14 15 11 C 0.000000 12 H 1.076027 0.000000 13 H 1.074287 1.801115 0.000000 14 C 2.413277 3.379048 2.709511 0.000000 15 H 2.706333 3.757766 2.560340 1.074232 0.000000 16 H 3.378975 4.251456 3.760152 1.075984 1.801444 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 -1.410303 -0.001147 0.278027 2 1 0 -1.800352 0.000681 1.280735 3 6 0 -0.977110 -1.208157 -0.254858 4 1 0 -1.298753 -2.126389 0.204749 5 1 0 -0.824291 -1.285059 -1.315399 6 6 0 -0.976134 1.205115 -0.258352 7 1 0 -0.824289 1.275141 -1.319612 8 1 0 -1.301181 2.124926 0.195525 9 6 0 1.410476 0.002740 -0.277964 10 1 0 1.800642 0.005633 -1.280625 11 6 0 0.980568 -1.205503 0.254842 12 1 0 1.304275 -2.122907 -0.204959 13 1 0 0.828136 -1.282855 1.315442 14 6 0 0.972673 1.207758 0.258371 15 1 0 0.819949 1.277469 1.319403 16 1 0 1.294840 2.128528 -0.195648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5872295 4.0402371 2.4733174 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7972397643 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000399 -0.000648 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619321726 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0017 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 -0.000406575 -0.000736108 0.000333753 2 1 -0.000016186 -0.000052358 -0.000026374 3 6 -0.000445302 0.000114400 0.000738388 4 1 0.000052135 0.000019852 -0.000006371 5 1 0.000109014 0.000255631 0.000007021 6 6 0.000635015 0.000227433 -0.000487331 7 1 0.000055001 0.000060270 0.000004276 8 1 -0.000108243 -0.000028213 0.000090868 9 6 0.000344633 -0.000581278 -0.000545355 10 1 0.000010463 -0.000044577 0.000012677 11 6 0.000465227 0.000346937 -0.000603634 12 1 -0.000014942 0.000030897 -0.000005506 13 1 -0.000122259 0.000239393 0.000075294 14 6 -0.000749011 0.000108109 0.000467220 15 1 0.000044818 0.000049908 0.000044865 16 1 0.000146211 -0.000010297 -0.000099792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749011 RMS 0.000314403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480895 RMS 0.000150158 Search for a saddle point. Step number 11 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08057 0.00528 0.01291 0.01361 0.01502 Eigenvalues --- 0.01658 0.01666 0.02074 0.02296 0.02403 Eigenvalues --- 0.02450 0.02655 0.02818 0.03131 0.03940 Eigenvalues --- 0.03958 0.04524 0.05058 0.06371 0.07483 Eigenvalues --- 0.07852 0.07952 0.08291 0.09175 0.13984 Eigenvalues --- 0.14265 0.14532 0.17320 0.26963 0.30391 Eigenvalues --- 0.32105 0.35858 0.38593 0.39055 0.40193 Eigenvalues --- 0.40219 0.40286 0.40326 0.40544 0.43873 Eigenvalues --- 0.47983 0.54490 Eigenvectors required to have negative eigenvalues: R6 R7 A9 A23 A10 1 0.24074 0.23882 -0.19463 -0.19446 0.18792 A27 A15 A17 A34 A29 1 0.18718 0.18372 -0.17793 -0.16816 0.16801 RFO step: Lambda0=9.462573890D-06 Lambda=-1.77488759D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00347147 RMS(Int)= 0.00000880 Iteration 2 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 -0.00002 0.00000 -0.00015 -0.00015 2.03301 R2 2.62427 -0.00048 0.00000 0.00081 0.00081 2.62508 R3 2.62616 0.00042 0.00000 -0.00058 -0.00057 2.62558 R4 2.03340 -0.00002 0.00000 -0.00007 -0.00007 2.03334 R5 2.03004 0.00006 0.00000 -0.00027 -0.00027 2.02977 R6 4.52365 0.00021 0.00000 0.00347 0.00346 4.52711 R7 4.52332 0.00022 0.00000 0.00446 0.00446 4.52778 R8 2.03023 0.00010 0.00000 0.00020 0.00020 2.03043 R9 2.03329 0.00003 0.00000 0.00002 0.00002 2.03331 R10 4.51975 -0.00010 0.00000 -0.00487 -0.00487 4.51488 R11 4.52101 -0.00015 0.00000 -0.00532 -0.00531 4.51569 R12 2.03316 -0.00002 0.00000 -0.00015 -0.00015 2.03301 R13 2.62431 -0.00048 0.00000 0.00086 0.00086 2.62517 R14 2.62624 0.00037 0.00000 -0.00054 -0.00054 2.62570 R15 2.03340 -0.00002 0.00000 -0.00005 -0.00005 2.03334 R16 2.03011 0.00005 0.00000 -0.00041 -0.00041 2.02969 R17 2.03000 0.00015 0.00000 0.00050 0.00050 2.03051 R18 2.03331 0.00001 0.00000 0.00000 0.00000 2.03331 A1 2.06257 0.00007 0.00000 0.00037 0.00037 2.06293 A2 2.06178 0.00013 0.00000 0.00116 0.00116 2.06295 A3 2.10467 -0.00023 0.00000 -0.00275 -0.00276 2.10191 A4 2.07665 -0.00007 0.00000 -0.00084 -0.00084 2.07581 A5 2.07765 0.00011 0.00000 -0.00175 -0.00176 2.07589 A6 1.58144 0.00007 0.00000 0.00098 0.00098 1.58243 A7 1.98572 0.00003 0.00000 -0.00033 -0.00033 1.98538 A8 1.48931 0.00012 0.00000 0.00050 0.00050 1.48981 A9 2.13898 -0.00034 0.00000 0.00361 0.00361 2.14259 A10 0.99709 0.00034 0.00000 -0.00316 -0.00316 0.99392 A11 2.07373 0.00004 0.00000 -0.00239 -0.00240 2.07133 A12 2.07697 -0.00012 0.00000 0.00087 0.00086 2.07783 A13 1.57706 0.00013 0.00000 0.00340 0.00340 1.58046 A14 1.98632 0.00000 0.00000 0.00044 0.00045 1.98676 A15 2.14542 -0.00006 0.00000 -0.00579 -0.00579 2.13963 A16 1.49345 0.00003 0.00000 0.00502 0.00502 1.49847 A17 0.99176 0.00006 0.00000 0.00598 0.00599 0.99775 A18 2.06252 0.00007 0.00000 0.00034 0.00034 2.06287 A19 2.06186 0.00010 0.00000 0.00094 0.00094 2.06279 A20 2.10459 -0.00021 0.00000 -0.00220 -0.00221 2.10238 A21 1.58145 0.00007 0.00000 0.00088 0.00089 1.58233 A22 1.48888 0.00014 0.00000 0.00141 0.00140 1.49029 A23 2.13917 -0.00034 0.00000 0.00297 0.00297 2.14215 A24 2.07682 -0.00010 0.00000 -0.00112 -0.00112 2.07570 A25 2.07756 0.00012 0.00000 -0.00132 -0.00133 2.07623 A26 1.98577 0.00003 0.00000 -0.00061 -0.00062 1.98515 A27 0.99695 0.00035 0.00000 -0.00272 -0.00273 0.99422 A28 1.57729 0.00012 0.00000 0.00257 0.00257 1.57986 A29 2.14464 -0.00005 0.00000 -0.00564 -0.00564 2.13899 A30 1.49320 0.00005 0.00000 0.00601 0.00601 1.49921 A31 2.07400 0.00003 0.00000 -0.00195 -0.00196 2.07204 A32 2.07697 -0.00011 0.00000 0.00066 0.00066 2.07763 A33 1.98647 -0.00001 0.00000 0.00002 0.00003 1.98650 A34 0.99231 0.00004 0.00000 0.00580 0.00581 0.99811 D1 0.31234 -0.00003 0.00000 0.00087 0.00087 0.31320 D2 2.87064 0.00010 0.00000 -0.00463 -0.00463 2.86601 D3 -1.17119 -0.00021 0.00000 -0.00028 -0.00028 -1.17147 D4 3.09994 -0.00012 0.00000 -0.00272 -0.00272 3.09722 D5 -0.62494 0.00001 0.00000 -0.00822 -0.00821 -0.63316 D6 1.61641 -0.00030 0.00000 -0.00387 -0.00387 1.61255 D7 -2.87065 0.00001 0.00000 -0.00317 -0.00317 -2.87382 D8 -0.31765 -0.00014 0.00000 -0.00501 -0.00502 -0.32267 D9 1.16816 -0.00003 0.00000 0.00259 0.00259 1.17075 D10 0.62478 0.00011 0.00000 0.00058 0.00057 0.62536 D11 -3.10541 -0.00003 0.00000 -0.00127 -0.00127 -3.10668 D12 -1.61959 0.00008 0.00000 0.00633 0.00633 -1.61326 D13 1.87231 -0.00004 0.00000 0.00527 0.00527 1.87758 D14 -1.82372 0.00005 0.00000 -0.00008 -0.00009 -1.82381 D15 -0.07633 0.00005 0.00000 0.00236 0.00236 -0.07397 D16 -2.02216 -0.00014 0.00000 -0.00541 -0.00541 -2.02756 D17 2.18350 -0.00005 0.00000 -0.00446 -0.00446 2.17904 D18 0.17074 -0.00010 0.00000 -0.00516 -0.00516 0.16558 D19 -2.02212 -0.00015 0.00000 -0.00564 -0.00564 -2.02776 D20 2.18334 -0.00005 0.00000 -0.00439 -0.00439 2.17895 D21 0.17076 -0.00010 0.00000 -0.00522 -0.00522 0.16554 D22 -1.87462 -0.00016 0.00000 0.00064 0.00062 -1.87400 D23 1.82645 0.00002 0.00000 0.00219 0.00218 1.82863 D24 0.06951 0.00001 0.00000 -0.00147 -0.00147 0.06804 D25 2.03217 0.00011 0.00000 0.00045 0.00044 2.03261 D26 -0.15525 -0.00001 0.00000 0.00350 0.00350 -0.15175 D27 -2.17293 -0.00002 0.00000 0.00085 0.00086 -2.17207 D28 2.03241 0.00010 0.00000 0.00041 0.00040 2.03280 D29 -0.15518 -0.00001 0.00000 0.00349 0.00348 -0.15170 D30 -2.17270 -0.00003 0.00000 0.00064 0.00065 -2.17205 D31 -1.17130 -0.00021 0.00000 -0.00102 -0.00102 -1.17232 D32 0.31174 -0.00001 0.00000 0.00112 0.00112 0.31285 D33 2.87032 0.00010 0.00000 -0.00471 -0.00471 2.86561 D34 1.61615 -0.00029 0.00000 -0.00372 -0.00372 1.61243 D35 3.09919 -0.00009 0.00000 -0.00158 -0.00158 3.09761 D36 -0.62541 0.00002 0.00000 -0.00741 -0.00741 -0.63282 D37 1.16829 -0.00001 0.00000 0.00369 0.00370 1.17198 D38 -2.87120 0.00002 0.00000 -0.00227 -0.00227 -2.87347 D39 -0.31737 -0.00015 0.00000 -0.00459 -0.00459 -0.32196 D40 -1.61930 0.00008 0.00000 0.00651 0.00651 -1.61279 D41 0.62440 0.00011 0.00000 0.00055 0.00055 0.62495 D42 -3.10495 -0.00005 0.00000 -0.00177 -0.00177 -3.10673 D43 -0.07634 0.00005 0.00000 0.00241 0.00241 -0.07393 D44 1.87239 -0.00003 0.00000 0.00503 0.00502 1.87741 D45 -1.82333 0.00003 0.00000 -0.00066 -0.00066 -1.82400 D46 0.06946 0.00001 0.00000 -0.00146 -0.00146 0.06800 D47 -1.87459 -0.00015 0.00000 0.00133 0.00131 -1.87328 D48 1.82573 0.00004 0.00000 0.00328 0.00327 1.82900 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.010567 0.001800 NO RMS Displacement 0.003471 0.001200 NO Predicted change in Energy=-4.149075D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029777 -0.294852 0.306973 2 1 0 0.484267 -0.492580 1.261823 3 6 0 -0.093203 -1.346825 -0.591872 4 1 0 -0.012807 -2.355737 -0.226631 5 1 0 -0.759436 -1.241078 -1.427730 6 6 0 -0.016226 1.020402 -0.138469 7 1 0 -0.674013 1.266713 -0.951553 8 1 0 0.113843 1.817620 0.572351 9 6 0 1.579422 0.114838 -2.090053 10 1 0 1.125521 0.312236 -3.045250 11 6 0 1.626348 -1.200259 -1.644921 12 1 0 1.488304 -1.995746 -2.356199 13 1 0 2.287528 -1.452531 -0.836947 14 6 0 1.701459 1.167407 -1.191272 15 1 0 2.363116 1.055666 -0.352065 16 1 0 1.629404 2.176983 -1.556380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075823 0.000000 3 C 1.389134 2.121177 0.000000 4 H 2.129271 2.435966 1.075997 0.000000 5 H 2.127768 3.056263 1.074108 1.800711 0.000000 6 C 1.389398 2.121420 2.411486 3.377292 2.707184 7 H 2.125487 3.055447 2.701350 3.752979 2.554028 8 H 2.130735 2.439182 3.378164 4.251038 3.757469 9 C 2.883570 3.578182 2.679306 3.480126 2.783421 10 H 3.578632 4.428297 3.202630 4.044562 2.929542 11 C 2.679307 3.202236 2.021695 2.456319 2.395997 12 H 3.480348 4.044463 2.456647 2.630206 2.546353 13 H 2.783201 2.928837 2.395645 2.545546 3.110904 14 C 2.679078 3.202310 3.146658 4.035070 3.451481 15 H 2.775374 2.920920 3.444267 4.159136 4.022738 16 H 3.484373 4.047242 4.039167 5.001064 4.172079 6 7 8 9 10 6 C 0.000000 7 H 1.074457 0.000000 8 H 1.075983 1.801804 0.000000 9 C 2.678585 2.775062 3.483645 0.000000 10 H 3.202259 2.921116 4.046815 1.075822 0.000000 11 C 3.146232 3.443598 4.038757 1.389181 2.121176 12 H 4.034735 4.158400 5.000731 2.129249 2.435812 13 H 3.451166 4.022207 4.171919 2.127988 3.056348 14 C 2.020011 2.389602 2.460420 1.389462 2.121381 15 H 2.389170 3.102915 2.548401 2.126014 3.055745 16 H 2.460944 2.549536 2.637719 2.130668 2.438835 11 12 13 14 15 11 C 0.000000 12 H 1.075999 0.000000 13 H 1.074068 1.800547 0.000000 14 C 2.411904 3.377578 2.707970 0.000000 15 H 2.702499 3.754060 2.555754 1.074497 0.000000 16 H 3.378403 4.251034 3.758202 1.075983 1.801683 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 -1.415005 0.002751 0.277004 2 1 0 -1.807503 0.003327 1.278673 3 6 0 -0.980025 -1.203692 -0.256832 4 1 0 -1.303606 -2.122235 0.200708 5 1 0 -0.829308 -1.278388 -1.317687 6 6 0 -0.974587 1.207787 -0.256237 7 1 0 -0.817911 1.275615 -1.317044 8 1 0 -1.300010 2.128797 0.194961 9 6 0 1.414868 -0.002541 -0.276859 10 1 0 1.807982 -0.003489 -1.278285 11 6 0 0.975326 -1.207454 0.256818 12 1 0 1.295781 -2.127093 -0.200724 13 1 0 0.823945 -1.281997 1.317549 14 6 0 0.979353 1.204447 0.256161 15 1 0 0.822387 1.273756 1.316870 16 1 0 1.308666 2.123918 -0.195353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5937177 4.0269831 2.4694095 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7113893076 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000020 0.000465 0.001649 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619308254 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 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 0.000813751 0.000126463 -0.000344227 2 1 -0.000012974 -0.000028816 0.000034278 3 6 0.000050306 -0.000515678 0.000414639 4 1 -0.000102805 -0.000066489 0.000023633 5 1 0.000248430 0.000223906 -0.000290859 6 6 -0.000763601 0.000173012 -0.000692625 7 1 -0.000039551 0.000228664 0.000223786 8 1 0.000267630 0.000018944 -0.000100654 9 6 -0.000674858 0.000032795 0.000401055 10 1 -0.000004517 -0.000017000 -0.000033986 11 6 -0.000110437 -0.000259770 -0.000587186 12 1 0.000070800 -0.000054194 -0.000051430 13 1 -0.000201094 0.000149669 0.000372393 14 6 0.000693629 -0.000243135 0.000712638 15 1 0.000066023 0.000230856 -0.000187890 16 1 -0.000300733 0.000000771 0.000106435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813751 RMS 0.000330033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370727 RMS 0.000156348 Search for a saddle point. Step number 12 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07381 -0.00034 0.01240 0.01363 0.01508 Eigenvalues --- 0.01659 0.01714 0.01983 0.02426 0.02474 Eigenvalues --- 0.02571 0.02677 0.02803 0.03139 0.03880 Eigenvalues --- 0.04171 0.05027 0.05393 0.06380 0.07481 Eigenvalues --- 0.07862 0.07967 0.09166 0.09250 0.14010 Eigenvalues --- 0.14246 0.14531 0.17853 0.27031 0.30378 Eigenvalues --- 0.32165 0.36317 0.38595 0.39055 0.40205 Eigenvalues --- 0.40238 0.40287 0.40377 0.40573 0.43882 Eigenvalues --- 0.47985 0.54574 Eigenvectors required to have negative eigenvalues: R6 R7 R10 A9 A10 1 0.27327 0.26522 -0.21549 -0.19402 0.18997 A23 R11 A27 D13 D44 1 -0.18964 -0.18873 0.18655 -0.16762 -0.16027 RFO step: Lambda0=9.848230104D-07 Lambda=-4.30842734D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.959 Iteration 1 RMS(Cart)= 0.08554575 RMS(Int)= 0.00620275 Iteration 2 RMS(Cart)= 0.00587616 RMS(Int)= 0.00218795 Iteration 3 RMS(Cart)= 0.00001592 RMS(Int)= 0.00218784 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00218784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00003 0.00000 -0.00149 -0.00149 2.03152 R2 2.62508 0.00010 0.00000 -0.01374 -0.01436 2.61072 R3 2.62558 0.00025 0.00000 -0.01043 -0.00985 2.61573 R4 2.03334 0.00006 0.00000 -0.00149 -0.00149 2.03185 R5 2.02977 0.00019 0.00000 -0.00664 -0.00687 2.02290 R6 4.52711 -0.00024 0.00000 -0.00479 -0.00457 4.52255 R7 4.52778 -0.00025 0.00000 -0.04213 -0.04232 4.48546 R8 2.03043 -0.00035 0.00000 0.00205 0.00290 2.03333 R9 2.03331 -0.00002 0.00000 0.00009 0.00009 2.03340 R10 4.51488 -0.00002 0.00000 0.04487 0.04492 4.55980 R11 4.51569 -0.00002 0.00000 0.04583 0.04557 4.56126 R12 2.03301 0.00003 0.00000 -0.00124 -0.00124 2.03177 R13 2.62517 0.00004 0.00000 -0.01122 -0.01189 2.61328 R14 2.62570 0.00019 0.00000 -0.00725 -0.00673 2.61898 R15 2.03334 0.00006 0.00000 -0.00152 -0.00152 2.03183 R16 2.02969 0.00021 0.00000 -0.00357 -0.00449 2.02521 R17 2.03051 -0.00037 0.00000 -0.00141 -0.00052 2.02999 R18 2.03331 -0.00002 0.00000 0.00041 0.00041 2.03372 A1 2.06293 -0.00012 0.00000 0.00466 0.00520 2.06814 A2 2.06295 -0.00003 0.00000 -0.00511 -0.00434 2.05861 A3 2.10191 0.00021 0.00000 0.02154 0.01764 2.11956 A4 2.07581 0.00018 0.00000 0.00836 0.00816 2.08397 A5 2.07589 -0.00020 0.00000 0.04719 0.04073 2.11662 A6 1.58243 -0.00007 0.00000 -0.07702 -0.07962 1.50280 A7 1.98538 0.00007 0.00000 0.01323 0.01191 1.99729 A8 1.48981 0.00002 0.00000 0.04668 0.04813 1.53793 A9 2.14259 0.00005 0.00000 -0.08652 -0.08480 2.05778 A10 0.99392 -0.00004 0.00000 0.08851 0.08527 1.07919 A11 2.07133 0.00014 0.00000 0.02100 0.02293 2.09426 A12 2.07783 -0.00002 0.00000 -0.01447 -0.01317 2.06465 A13 1.58046 -0.00027 0.00000 0.09422 0.09207 1.67253 A14 1.98676 -0.00006 0.00000 -0.00178 -0.00419 1.98258 A15 2.13963 0.00033 0.00000 -0.04344 -0.04800 2.09163 A16 1.49847 -0.00020 0.00000 -0.07298 -0.07091 1.42756 A17 0.99775 -0.00034 0.00000 0.02997 0.02546 1.02321 A18 2.06287 -0.00010 0.00000 0.00117 0.00212 2.06498 A19 2.06279 -0.00002 0.00000 -0.00848 -0.00753 2.05526 A20 2.10238 0.00018 0.00000 0.02297 0.01940 2.12178 A21 1.58233 -0.00003 0.00000 -0.08170 -0.08380 1.49854 A22 1.49029 0.00000 0.00000 0.02723 0.02915 1.51944 A23 2.14215 0.00004 0.00000 -0.06110 -0.06021 2.08194 A24 2.07570 0.00018 0.00000 0.00960 0.00914 2.08484 A25 2.07623 -0.00023 0.00000 0.04433 0.03866 2.11489 A26 1.98515 0.00009 0.00000 0.01379 0.01225 1.99740 A27 0.99422 -0.00004 0.00000 0.07211 0.06863 1.06285 A28 1.57986 -0.00019 0.00000 0.07712 0.07470 1.65455 A29 2.13899 0.00034 0.00000 -0.04211 -0.04659 2.09240 A30 1.49921 -0.00025 0.00000 -0.07700 -0.07532 1.42389 A31 2.07204 0.00008 0.00000 0.03385 0.03604 2.10808 A32 2.07763 0.00000 0.00000 -0.01562 -0.01466 2.06297 A33 1.98650 -0.00003 0.00000 -0.00291 -0.00557 1.98093 A34 0.99811 -0.00034 0.00000 0.03021 0.02560 1.02371 D1 0.31320 -0.00002 0.00000 -0.01367 -0.01460 0.29861 D2 2.86601 0.00008 0.00000 0.11610 0.11824 2.98425 D3 -1.17147 0.00000 0.00000 -0.02407 -0.02447 -1.19594 D4 3.09722 0.00015 0.00000 0.05074 0.04862 -3.13735 D5 -0.63316 0.00025 0.00000 0.18051 0.18146 -0.45170 D6 1.61255 0.00016 0.00000 0.04034 0.03875 1.65130 D7 -2.87382 0.00010 0.00000 0.10361 0.10342 -2.77040 D8 -0.32267 0.00021 0.00000 0.11168 0.11221 -0.21046 D9 1.17075 -0.00017 0.00000 0.08106 0.08137 1.25212 D10 0.62536 -0.00004 0.00000 0.03724 0.03865 0.66401 D11 -3.10668 0.00006 0.00000 0.04531 0.04744 -3.05924 D12 -1.61326 -0.00032 0.00000 0.01469 0.01660 -1.59666 D13 1.87758 -0.00022 0.00000 -0.09434 -0.09966 1.77791 D14 -1.82381 -0.00009 0.00000 0.02668 0.02521 -1.79860 D15 -0.07397 0.00002 0.00000 0.04904 0.04729 -0.02668 D16 -2.02756 0.00022 0.00000 -0.06769 -0.06920 -2.09676 D17 2.17904 0.00004 0.00000 -0.08125 -0.08077 2.09827 D18 0.16558 -0.00007 0.00000 -0.11007 -0.10593 0.05965 D19 -2.02776 0.00023 0.00000 -0.07008 -0.07034 -2.09810 D20 2.17895 0.00005 0.00000 -0.08588 -0.08522 2.09373 D21 0.16554 -0.00007 0.00000 -0.10771 -0.10514 0.06040 D22 -1.87400 0.00002 0.00000 -0.02197 -0.02023 -1.89423 D23 1.82863 -0.00009 0.00000 -0.02498 -0.02515 1.80348 D24 0.06804 0.00003 0.00000 0.09738 0.09361 0.16165 D25 2.03261 0.00003 0.00000 -0.13916 -0.14002 1.89259 D26 -0.15175 -0.00010 0.00000 -0.22016 -0.21817 -0.36991 D27 -2.17207 0.00004 0.00000 -0.15885 -0.16218 -2.33425 D28 2.03280 0.00001 0.00000 -0.13581 -0.13677 1.89603 D29 -0.15170 -0.00010 0.00000 -0.22020 -0.21839 -0.37008 D30 -2.17205 0.00003 0.00000 -0.15515 -0.15847 -2.33052 D31 -1.17232 0.00000 0.00000 0.01059 0.00968 -1.16264 D32 0.31285 -0.00002 0.00000 -0.00387 -0.00484 0.30801 D33 2.86561 0.00008 0.00000 0.12417 0.12621 2.99181 D34 1.61243 0.00016 0.00000 0.05756 0.05536 1.66779 D35 3.09761 0.00014 0.00000 0.04310 0.04083 3.13844 D36 -0.63282 0.00023 0.00000 0.17114 0.17188 -0.46094 D37 1.17198 -0.00020 0.00000 0.05774 0.05775 1.22974 D38 -2.87347 0.00011 0.00000 0.07555 0.07501 -2.79845 D39 -0.32196 0.00019 0.00000 0.10244 0.10286 -0.21910 D40 -1.61279 -0.00034 0.00000 0.00884 0.01043 -1.60235 D41 0.62495 -0.00003 0.00000 0.02665 0.02769 0.65264 D42 -3.10673 0.00005 0.00000 0.05354 0.05554 -3.05119 D43 -0.07393 0.00002 0.00000 0.04713 0.04669 -0.02724 D44 1.87741 -0.00020 0.00000 -0.08405 -0.08884 1.78857 D45 -1.82400 -0.00007 0.00000 0.03562 0.03452 -1.78948 D46 0.06800 0.00003 0.00000 0.09748 0.09395 0.16195 D47 -1.87328 -0.00005 0.00000 -0.00963 -0.00760 -1.88088 D48 1.82900 -0.00013 0.00000 -0.03020 -0.03043 1.79857 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000156 0.000300 YES Maximum Displacement 0.248060 0.001800 NO RMS Displacement 0.085243 0.001200 NO Predicted change in Energy=-1.945333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024400 -0.324170 0.307177 2 1 0 0.441552 -0.570761 1.266801 3 6 0 -0.148610 -1.337056 -0.616279 4 1 0 -0.133579 -2.360320 -0.286457 5 1 0 -0.687514 -1.173060 -1.526554 6 6 0 0.007573 1.007501 -0.070103 7 1 0 -0.679549 1.343490 -0.826897 8 1 0 0.223984 1.751849 0.676190 9 6 0 1.581756 0.089522 -2.099899 10 1 0 1.134378 0.239823 -3.065943 11 6 0 1.684128 -1.202769 -1.618349 12 1 0 1.592169 -2.029606 -2.299474 13 1 0 2.240506 -1.420839 -0.728735 14 6 0 1.689708 1.187193 -1.260738 15 1 0 2.384945 1.186933 -0.441836 16 1 0 1.517456 2.164526 -1.677099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075035 0.000000 3 C 1.381535 2.116952 0.000000 4 H 2.126797 2.438423 1.075210 0.000000 5 H 2.142429 3.072521 1.070473 1.803959 0.000000 6 C 1.384187 2.113424 2.412395 3.377714 2.712793 7 H 2.136062 3.050376 2.740727 3.782641 2.612013 8 H 2.117985 2.406382 3.369070 4.238452 3.773328 9 C 2.896639 3.615343 2.688945 3.497524 2.659403 10 H 3.595564 4.462031 3.183309 4.011732 2.772228 11 C 2.689663 3.204297 2.093110 2.533362 2.373604 12 H 3.487268 4.021251 2.518548 2.672043 2.555001 13 H 2.680843 2.817983 2.393228 2.591238 3.044866 14 C 2.741501 3.322160 3.188506 4.105904 3.360452 15 H 2.901143 3.128211 3.580483 4.353173 4.023206 16 H 3.515704 4.160037 4.020222 5.013385 4.003003 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.076030 1.800666 0.000000 9 C 2.727786 2.882095 3.509066 0.000000 10 H 3.291516 3.085731 4.137463 1.075164 0.000000 11 C 3.176980 3.563257 4.015806 1.382891 2.116323 12 H 4.087183 4.325155 5.002590 2.128531 2.438720 13 H 3.364019 4.022172 4.013243 2.143650 3.073086 14 C 2.068691 2.413716 2.493767 1.385903 2.112976 15 H 2.412941 3.092557 2.497772 2.144435 3.057266 16 H 2.490158 2.494748 2.716862 2.118616 2.404188 11 12 13 14 15 11 C 0.000000 12 H 1.075196 0.000000 13 H 1.071693 1.805037 0.000000 14 C 2.416575 3.381757 2.718131 0.000000 15 H 2.754270 3.798084 2.627480 1.074223 0.000000 16 H 3.371929 4.240717 3.778497 1.076200 1.798360 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 -1.424305 0.022207 0.271448 2 1 0 -1.856576 -0.010853 1.255190 3 6 0 -1.035519 -1.165290 -0.317904 4 1 0 -1.410548 -2.095046 0.070663 5 1 0 -0.734190 -1.203709 -1.344373 6 6 0 -0.971319 1.243239 -0.197438 7 1 0 -0.855691 1.403947 -1.255061 8 1 0 -1.243814 2.131175 0.345845 9 6 0 1.419164 -0.068485 -0.273505 10 1 0 1.821045 -0.131187 -1.268763 11 6 0 0.956595 -1.228036 0.321354 12 1 0 1.256108 -2.181479 -0.075237 13 1 0 0.674006 -1.246664 1.354951 14 6 0 1.058120 1.183310 0.199131 15 1 0 0.953347 1.363930 1.252864 16 1 0 1.379895 2.048215 -0.354591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5863826 3.9129940 2.4247867 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5812001846 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.000526 0.000762 0.015308 Ang= 1.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724565. 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(RHF) = -231.616586983 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0017 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 -0.004021302 -0.005610487 -0.001817370 2 1 0.000889619 -0.001517560 -0.000268075 3 6 0.003384484 -0.000815989 0.001256827 4 1 0.001379723 -0.000393628 -0.000796793 5 1 -0.006361735 0.001576505 0.002834232 6 6 0.005136037 0.010440534 -0.007425191 7 1 0.001228971 -0.002139104 0.000279668 8 1 -0.001294716 0.000587721 -0.000093737 9 6 0.004431926 -0.006427185 0.001222964 10 1 -0.000222280 -0.001196772 -0.000538232 11 6 -0.002650078 0.000665045 -0.001303330 12 1 -0.000808131 -0.000359699 0.000364221 13 1 0.005144244 0.002171932 -0.002384337 14 6 -0.007755796 0.005640811 0.009210568 15 1 0.000105921 -0.002900855 -0.000742894 16 1 0.001413111 0.000278733 0.000201478 ------------------------------------------------------------------- Cartesian Forces: Max 0.010440534 RMS 0.003591872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007408752 RMS 0.001754371 Search for a saddle point. Step number 13 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 8 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07585 0.00321 0.01129 0.01374 0.01535 Eigenvalues --- 0.01671 0.01720 0.02259 0.02426 0.02480 Eigenvalues --- 0.02585 0.02795 0.03073 0.03169 0.03853 Eigenvalues --- 0.04193 0.05208 0.05563 0.06500 0.07769 Eigenvalues --- 0.07994 0.08285 0.09313 0.09407 0.14316 Eigenvalues --- 0.14519 0.14688 0.18303 0.27482 0.31070 Eigenvalues --- 0.32509 0.36473 0.38605 0.39060 0.40211 Eigenvalues --- 0.40279 0.40292 0.40387 0.40675 0.43923 Eigenvalues --- 0.48033 0.54676 Eigenvectors required to have negative eigenvalues: R6 R7 A9 A10 A23 1 0.27892 0.26329 -0.19574 0.19509 -0.19010 R10 A27 D13 D22 D47 1 -0.18919 0.18803 -0.17489 -0.17279 -0.16677 RFO step: Lambda0=3.846587954D-04 Lambda=-4.42310813D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04946409 RMS(Int)= 0.00236499 Iteration 2 RMS(Cart)= 0.00212662 RMS(Int)= 0.00098082 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00098080 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03152 0.00045 0.00000 0.00172 0.00172 2.03324 R2 2.61072 -0.00280 0.00000 0.00900 0.00882 2.61955 R3 2.61573 0.00741 0.00000 0.01354 0.01372 2.62945 R4 2.03185 0.00015 0.00000 0.00081 0.00081 2.03267 R5 2.02290 -0.00020 0.00000 0.00579 0.00591 2.02881 R6 4.52255 0.00110 0.00000 0.01318 0.01316 4.53570 R7 4.48546 0.00208 0.00000 0.04355 0.04329 4.52875 R8 2.03333 -0.00247 0.00000 -0.00173 -0.00163 2.03171 R9 2.03340 0.00008 0.00000 0.00113 0.00113 2.03453 R10 4.55980 -0.00208 0.00000 -0.02249 -0.02226 4.53753 R11 4.56126 -0.00231 0.00000 -0.02873 -0.02868 4.53258 R12 2.03177 0.00041 0.00000 0.00157 0.00157 2.03333 R13 2.61328 -0.00422 0.00000 0.00503 0.00483 2.61812 R14 2.61898 0.00552 0.00000 0.00841 0.00858 2.62756 R15 2.03183 0.00012 0.00000 0.00081 0.00081 2.03264 R16 2.02521 -0.00075 0.00000 0.00313 0.00277 2.02798 R17 2.02999 -0.00161 0.00000 0.00227 0.00246 2.03244 R18 2.03372 -0.00005 0.00000 0.00040 0.00040 2.03412 A1 2.06814 -0.00189 0.00000 -0.00759 -0.00723 2.06090 A2 2.05861 -0.00018 0.00000 -0.00188 -0.00148 2.05713 A3 2.11956 0.00197 0.00000 -0.00324 -0.00534 2.11422 A4 2.08397 0.00163 0.00000 0.00127 0.00060 2.08458 A5 2.11662 -0.00275 0.00000 -0.04023 -0.04345 2.07317 A6 1.50280 0.00060 0.00000 0.04395 0.04328 1.54609 A7 1.99729 0.00051 0.00000 -0.00331 -0.00461 1.99267 A8 1.53793 -0.00057 0.00000 -0.02992 -0.02968 1.50825 A9 2.05778 0.00188 0.00000 0.08221 0.08373 2.14152 A10 1.07919 -0.00189 0.00000 -0.08060 -0.08187 0.99732 A11 2.09426 -0.00005 0.00000 0.00487 0.00520 2.09946 A12 2.06465 0.00026 0.00000 -0.00279 -0.00225 2.06240 A13 1.67253 -0.00258 0.00000 -0.05688 -0.05728 1.61524 A14 1.98258 -0.00041 0.00000 -0.00443 -0.00503 1.97755 A15 2.09163 0.00331 0.00000 0.03658 0.03590 2.12753 A16 1.42756 -0.00024 0.00000 0.02886 0.02936 1.45692 A17 1.02321 -0.00296 0.00000 -0.02404 -0.02484 0.99836 A18 2.06498 -0.00155 0.00000 -0.00364 -0.00306 2.06193 A19 2.05526 -0.00040 0.00000 0.00162 0.00203 2.05729 A20 2.12178 0.00195 0.00000 -0.00891 -0.01092 2.11086 A21 1.49854 0.00095 0.00000 0.04611 0.04589 1.54443 A22 1.51944 -0.00016 0.00000 -0.01372 -0.01333 1.50611 A23 2.08194 0.00153 0.00000 0.06425 0.06514 2.14707 A24 2.08484 0.00147 0.00000 0.00095 0.00017 2.08501 A25 2.11489 -0.00283 0.00000 -0.04006 -0.04283 2.07205 A26 1.99740 0.00057 0.00000 -0.00327 -0.00491 1.99250 A27 1.06285 -0.00147 0.00000 -0.06717 -0.06866 0.99419 A28 1.65455 -0.00079 0.00000 -0.03054 -0.03109 1.62346 A29 2.09240 0.00301 0.00000 0.03884 0.03826 2.13067 A30 1.42389 -0.00059 0.00000 0.02758 0.02786 1.45175 A31 2.10808 -0.00131 0.00000 -0.01786 -0.01752 2.09056 A32 2.06297 0.00050 0.00000 0.00108 0.00138 2.06435 A33 1.98093 0.00007 0.00000 0.00133 0.00055 1.98148 A34 1.02371 -0.00303 0.00000 -0.02667 -0.02750 0.99621 D1 0.29861 -0.00084 0.00000 0.02118 0.02062 0.31923 D2 2.98425 -0.00223 0.00000 -0.08613 -0.08486 2.89939 D3 -1.19594 -0.00034 0.00000 0.03076 0.03021 -1.16573 D4 -3.13735 -0.00127 0.00000 -0.02864 -0.02965 3.11619 D5 -0.45170 -0.00266 0.00000 -0.13594 -0.13513 -0.58683 D6 1.65130 -0.00077 0.00000 -0.01906 -0.02006 1.63123 D7 -2.77040 -0.00070 0.00000 -0.06020 -0.06049 -2.83089 D8 -0.21046 -0.00121 0.00000 -0.06606 -0.06603 -0.27650 D9 1.25212 -0.00284 0.00000 -0.06355 -0.06322 1.18889 D10 0.66401 0.00001 0.00000 -0.00972 -0.00939 0.65462 D11 -3.05924 -0.00050 0.00000 -0.01558 -0.01493 -3.07418 D12 -1.59666 -0.00213 0.00000 -0.01307 -0.01212 -1.60878 D13 1.77791 0.00080 0.00000 0.08076 0.07738 1.85529 D14 -1.79860 -0.00020 0.00000 -0.01986 -0.02082 -1.81941 D15 -0.02668 0.00047 0.00000 -0.01289 -0.01371 -0.04039 D16 -2.09676 0.00132 0.00000 0.02769 0.02628 -2.07048 D17 2.09827 -0.00033 0.00000 0.02687 0.02680 2.12507 D18 0.05965 -0.00102 0.00000 0.02899 0.03083 0.09048 D19 -2.09810 0.00127 0.00000 0.02891 0.02833 -2.06978 D20 2.09373 -0.00014 0.00000 0.03105 0.03132 2.12505 D21 0.06040 -0.00105 0.00000 0.02884 0.03036 0.09076 D22 -1.89423 0.00040 0.00000 0.01047 0.01105 -1.88318 D23 1.80348 0.00068 0.00000 0.01574 0.01568 1.81916 D24 0.16165 -0.00035 0.00000 -0.03511 -0.03598 0.12567 D25 1.89259 0.00052 0.00000 0.06715 0.06627 1.95886 D26 -0.36991 0.00072 0.00000 0.08576 0.08621 -0.28370 D27 -2.33425 0.00106 0.00000 0.07167 0.07058 -2.26367 D28 1.89603 0.00021 0.00000 0.06011 0.05935 1.95538 D29 -0.37008 0.00078 0.00000 0.08537 0.08590 -0.28418 D30 -2.33052 0.00080 0.00000 0.06542 0.06450 -2.26603 D31 -1.16264 -0.00095 0.00000 0.00488 0.00397 -1.15867 D32 0.30801 -0.00078 0.00000 0.01540 0.01484 0.32284 D33 2.99181 -0.00260 0.00000 -0.09162 -0.09052 2.90129 D34 1.66779 -0.00105 0.00000 -0.03502 -0.03644 1.63135 D35 3.13844 -0.00088 0.00000 -0.02449 -0.02557 3.11287 D36 -0.46094 -0.00270 0.00000 -0.13151 -0.13093 -0.59187 D37 1.22974 -0.00259 0.00000 -0.05209 -0.05212 1.17762 D38 -2.79845 -0.00010 0.00000 -0.03751 -0.03804 -2.83649 D39 -0.21910 -0.00151 0.00000 -0.06722 -0.06719 -0.28629 D40 -1.60235 -0.00230 0.00000 -0.01152 -0.01095 -1.61331 D41 0.65264 0.00020 0.00000 0.00305 0.00313 0.65577 D42 -3.05119 -0.00121 0.00000 -0.02666 -0.02603 -3.07722 D43 -0.02724 0.00049 0.00000 -0.01284 -0.01339 -0.04063 D44 1.78857 0.00090 0.00000 0.07055 0.06757 1.85614 D45 -1.78948 -0.00056 0.00000 -0.02983 -0.03051 -1.81999 D46 0.16195 -0.00045 0.00000 -0.03502 -0.03590 0.12605 D47 -1.88088 -0.00091 0.00000 -0.00957 -0.00864 -1.88951 D48 1.79857 0.00028 0.00000 0.01856 0.01862 1.81719 Item Value Threshold Converged? Maximum Force 0.007409 0.000450 NO RMS Force 0.001754 0.000300 NO Maximum Displacement 0.155613 0.001800 NO RMS Displacement 0.049726 0.001200 NO Predicted change in Energy=-2.401952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028683 -0.308409 0.294815 2 1 0 0.478363 -0.527285 1.247465 3 6 0 -0.108328 -1.344736 -0.615577 4 1 0 -0.051232 -2.362097 -0.271021 5 1 0 -0.747457 -1.204051 -1.466660 6 6 0 -0.009283 1.020315 -0.116495 7 1 0 -0.681340 1.327205 -0.897564 8 1 0 0.165166 1.785611 0.620401 9 6 0 1.579170 0.096296 -2.086006 10 1 0 1.122684 0.272464 -3.044311 11 6 0 1.643949 -1.207873 -1.622956 12 1 0 1.527653 -2.021874 -2.316389 13 1 0 2.284040 -1.428248 -0.790256 14 6 0 1.691430 1.171753 -1.211865 15 1 0 2.375024 1.117572 -0.383304 16 1 0 1.574784 2.165612 -1.608471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075946 0.000000 3 C 1.386204 2.117394 0.000000 4 H 2.131712 2.439838 1.075641 0.000000 5 H 2.123055 3.054034 1.073602 1.804260 0.000000 6 C 1.391447 2.119729 2.419165 3.386200 2.704746 7 H 2.145025 3.063526 2.747203 3.794804 2.595283 8 H 2.123571 2.416772 3.376613 4.247935 3.758561 9 C 2.869862 3.565482 2.662026 3.463536 2.736364 10 H 3.561462 4.412945 3.166934 4.001265 2.857710 11 C 2.663826 3.171925 2.025837 2.456339 2.396511 12 H 3.464284 4.004481 2.455140 2.606177 2.562617 13 H 2.741907 2.867841 2.400190 2.568107 3.114123 14 C 2.688065 3.225921 3.150778 4.050945 3.414313 15 H 2.828176 2.993707 3.504846 4.243515 4.038995 16 H 3.483347 4.075562 4.017617 4.993281 4.094819 6 7 8 9 10 6 C 0.000000 7 H 1.075133 0.000000 8 H 1.076627 1.797478 0.000000 9 C 2.693690 2.835037 3.489675 0.000000 10 H 3.226877 2.995915 4.078795 1.075993 0.000000 11 C 3.157122 3.515648 4.022487 1.385449 2.117395 12 H 4.056676 4.255473 4.997805 2.131285 2.440872 13 H 3.421804 4.049384 4.099814 2.121331 3.053184 14 C 2.028594 2.398539 2.462418 1.390443 2.118974 15 H 2.401159 3.106408 2.517374 2.139062 3.059987 16 H 2.459058 2.509664 2.664450 2.123706 2.418686 11 12 13 14 15 11 C 0.000000 12 H 1.075627 0.000000 13 H 1.073159 1.803772 0.000000 14 C 2.415340 3.383201 2.699805 0.000000 15 H 2.734758 3.782986 2.579746 1.075523 0.000000 16 H 3.374225 4.247165 3.753445 1.076410 1.799947 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 -1.406342 -0.059644 0.276304 2 1 0 -1.797768 -0.095298 1.277890 3 6 0 -0.930996 -1.236615 -0.280784 4 1 0 -1.221540 -2.179438 0.147786 5 1 0 -0.749765 -1.271671 -1.338398 6 6 0 -1.029387 1.180034 -0.230874 7 1 0 -0.907731 1.318350 -1.290109 8 1 0 -1.376200 2.063713 0.277021 9 6 0 1.408052 0.034300 -0.277290 10 1 0 1.795375 0.026591 -1.281124 11 6 0 1.014443 -1.171285 0.280478 12 1 0 1.366263 -2.092693 -0.148712 13 1 0 0.840623 -1.217680 1.338450 14 6 0 0.944820 1.242555 0.231502 15 1 0 0.817500 1.361559 1.292812 16 1 0 1.229707 2.150497 -0.271627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5748309 4.0334591 2.4671499 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6221417600 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999448 -0.000831 -0.001993 -0.033140 Ang= -3.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724663. 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(RHF) = -231.618923545 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0017 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 -0.001949119 0.001703072 0.001314238 2 1 0.000246525 -0.000031431 -0.000148391 3 6 0.000277141 0.000512805 -0.000129546 4 1 -0.000179112 0.000108594 0.000334513 5 1 -0.000524658 -0.000732820 -0.000146014 6 6 0.002690440 0.000167932 0.000376146 7 1 0.000464147 -0.002612022 -0.000310927 8 1 -0.000480371 0.000159293 -0.000246910 9 6 0.000721353 0.002245510 -0.001231287 10 1 -0.000057578 -0.000196547 -0.000001626 11 6 -0.000243786 -0.000294723 0.000008134 12 1 0.000219632 0.000171917 -0.000278952 13 1 0.000466196 -0.000930165 0.000314229 14 6 -0.001345218 0.001187058 0.000394600 15 1 -0.001021936 -0.001608233 -0.000580538 16 1 0.000716344 0.000149761 0.000332330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690440 RMS 0.000927684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001420610 RMS 0.000426330 Search for a saddle point. Step number 14 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07527 0.00482 0.01286 0.01367 0.01515 Eigenvalues --- 0.01668 0.01700 0.02104 0.02435 0.02497 Eigenvalues --- 0.02568 0.02760 0.03129 0.03243 0.03847 Eigenvalues --- 0.04414 0.05052 0.05697 0.06413 0.07605 Eigenvalues --- 0.07901 0.08047 0.09201 0.09418 0.14093 Eigenvalues --- 0.14313 0.14553 0.18347 0.27085 0.30444 Eigenvalues --- 0.32732 0.36413 0.38601 0.39057 0.40210 Eigenvalues --- 0.40281 0.40293 0.40392 0.40675 0.43933 Eigenvalues --- 0.48002 0.54659 Eigenvectors required to have negative eigenvalues: R6 R7 A9 A10 A23 1 0.28158 0.26994 -0.19473 0.19216 -0.18833 R10 A27 D22 D13 D47 1 -0.18792 0.18720 -0.17101 -0.16866 -0.16584 RFO step: Lambda0=3.914925401D-06 Lambda=-1.01578949D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04042359 RMS(Int)= 0.00128648 Iteration 2 RMS(Cart)= 0.00149884 RMS(Int)= 0.00054591 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00054591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 -0.00002 0.00000 -0.00010 -0.00010 2.03314 R2 2.61955 0.00044 0.00000 0.01034 0.01020 2.62974 R3 2.62945 -0.00142 0.00000 -0.00850 -0.00827 2.62118 R4 2.03267 -0.00001 0.00000 0.00112 0.00112 2.03379 R5 2.02881 0.00040 0.00000 0.00326 0.00306 2.03188 R6 4.53570 0.00047 0.00000 -0.01331 -0.01315 4.52255 R7 4.52875 0.00040 0.00000 -0.00205 -0.00212 4.52663 R8 2.03171 -0.00017 0.00000 -0.00247 -0.00220 2.02951 R9 2.03453 -0.00013 0.00000 -0.00164 -0.00164 2.03290 R10 4.53753 -0.00072 0.00000 -0.02752 -0.02768 4.50985 R11 4.53258 -0.00064 0.00000 -0.01320 -0.01319 4.51939 R12 2.03333 -0.00001 0.00000 -0.00020 -0.00020 2.03313 R13 2.61812 0.00127 0.00000 0.01423 0.01400 2.63212 R14 2.62756 -0.00046 0.00000 -0.00357 -0.00343 2.62413 R15 2.03264 0.00003 0.00000 0.00125 0.00125 2.03389 R16 2.02798 0.00072 0.00000 0.00513 0.00495 2.03292 R17 2.03244 -0.00038 0.00000 -0.00537 -0.00517 2.02728 R18 2.03412 -0.00006 0.00000 -0.00064 -0.00064 2.03348 A1 2.06090 0.00023 0.00000 0.00026 0.00018 2.06108 A2 2.05713 0.00024 0.00000 0.00812 0.00800 2.06512 A3 2.11422 -0.00058 0.00000 -0.01735 -0.01766 2.09656 A4 2.08458 -0.00020 0.00000 -0.01328 -0.01319 2.07139 A5 2.07317 0.00011 0.00000 0.00373 0.00307 2.07624 A6 1.54609 0.00028 0.00000 0.03980 0.03944 1.58553 A7 1.99267 -0.00001 0.00000 -0.01230 -0.01253 1.98015 A8 1.50825 0.00016 0.00000 -0.01307 -0.01269 1.49557 A9 2.14152 -0.00032 0.00000 0.00778 0.00721 2.14873 A10 0.99732 0.00038 0.00000 -0.00854 -0.00932 0.98800 A11 2.09946 -0.00044 0.00000 -0.04155 -0.04082 2.05864 A12 2.06240 -0.00003 0.00000 0.01848 0.01844 2.08084 A13 1.61524 0.00063 0.00000 -0.02650 -0.02704 1.58820 A14 1.97755 0.00014 0.00000 0.01366 0.01305 1.99060 A15 2.12753 -0.00020 0.00000 0.02405 0.02210 2.14964 A16 1.45692 0.00019 0.00000 0.03506 0.03544 1.49236 A17 0.99836 0.00026 0.00000 -0.00773 -0.00945 0.98891 A18 2.06193 0.00001 0.00000 -0.00272 -0.00277 2.05916 A19 2.05729 0.00042 0.00000 0.00637 0.00656 2.06385 A20 2.11086 -0.00053 0.00000 -0.00868 -0.00903 2.10183 A21 1.54443 0.00016 0.00000 0.04226 0.04153 1.58596 A22 1.50611 0.00022 0.00000 -0.01042 -0.01003 1.49608 A23 2.14707 -0.00046 0.00000 -0.00151 -0.00194 2.14514 A24 2.08501 -0.00021 0.00000 -0.01433 -0.01427 2.07074 A25 2.07205 0.00025 0.00000 0.00625 0.00587 2.07793 A26 1.99250 -0.00004 0.00000 -0.01187 -0.01204 1.98046 A27 0.99419 0.00037 0.00000 -0.00343 -0.00431 0.98988 A28 1.62346 -0.00035 0.00000 -0.04917 -0.04948 1.57398 A29 2.13067 -0.00013 0.00000 0.01548 0.01329 2.14396 A30 1.45175 0.00066 0.00000 0.05005 0.05073 1.50249 A31 2.09056 0.00031 0.00000 -0.01733 -0.01681 2.07375 A32 2.06435 -0.00013 0.00000 0.01419 0.01450 2.07885 A33 1.98148 -0.00029 0.00000 0.00176 0.00108 1.98256 A34 0.99621 0.00028 0.00000 -0.00154 -0.00319 0.99302 D1 0.31923 0.00019 0.00000 0.01310 0.01283 0.33206 D2 2.89939 0.00000 0.00000 -0.03293 -0.03292 2.86647 D3 -1.16573 -0.00016 0.00000 0.00453 0.00469 -1.16104 D4 3.11619 -0.00010 0.00000 -0.01454 -0.01491 3.10127 D5 -0.58683 -0.00030 0.00000 -0.06057 -0.06067 -0.64750 D6 1.63123 -0.00046 0.00000 -0.02311 -0.02306 1.60818 D7 -2.83089 0.00000 0.00000 -0.04349 -0.04353 -2.87441 D8 -0.27650 -0.00056 0.00000 -0.05602 -0.05597 -0.33246 D9 1.18889 -0.00001 0.00000 -0.03061 -0.03071 1.15819 D10 0.65462 0.00030 0.00000 -0.01442 -0.01422 0.64040 D11 -3.07418 -0.00027 0.00000 -0.02696 -0.02665 -3.10083 D12 -1.60878 0.00029 0.00000 -0.00155 -0.00139 -1.61018 D13 1.85529 0.00007 0.00000 0.02873 0.02817 1.88346 D14 -1.81941 -0.00018 0.00000 -0.01562 -0.01586 -1.83527 D15 -0.04039 -0.00017 0.00000 -0.03760 -0.03785 -0.07824 D16 -2.07048 0.00015 0.00000 0.04597 0.04614 -2.02435 D17 2.12507 0.00038 0.00000 0.06189 0.06204 2.18710 D18 0.09048 0.00036 0.00000 0.08385 0.08424 0.17472 D19 -2.06978 0.00011 0.00000 0.04407 0.04431 -2.02547 D20 2.12505 0.00035 0.00000 0.06155 0.06162 2.18668 D21 0.09076 0.00036 0.00000 0.08364 0.08361 0.17437 D22 -1.88318 -0.00077 0.00000 -0.00291 -0.00287 -1.88605 D23 1.81916 -0.00019 0.00000 0.00640 0.00605 1.82521 D24 0.12567 -0.00043 0.00000 -0.06019 -0.06159 0.06408 D25 1.95886 0.00083 0.00000 0.07737 0.07729 2.03615 D26 -0.28370 0.00099 0.00000 0.14016 0.14084 -0.14286 D27 -2.26367 0.00073 0.00000 0.09841 0.09772 -2.16595 D28 1.95538 0.00102 0.00000 0.08643 0.08653 2.04191 D29 -0.28418 0.00098 0.00000 0.14171 0.14177 -0.14241 D30 -2.26603 0.00092 0.00000 0.10580 0.10465 -2.16137 D31 -1.15867 -0.00020 0.00000 -0.00568 -0.00515 -1.16382 D32 0.32284 0.00016 0.00000 0.00750 0.00727 0.33012 D33 2.90129 0.00015 0.00000 -0.03457 -0.03428 2.86701 D34 1.63135 -0.00042 0.00000 -0.02040 -0.02001 1.61134 D35 3.11287 -0.00006 0.00000 -0.00721 -0.00759 3.10528 D36 -0.59187 -0.00007 0.00000 -0.04928 -0.04914 -0.64101 D37 1.17762 0.00026 0.00000 -0.00875 -0.00856 1.16906 D38 -2.83649 -0.00002 0.00000 -0.03742 -0.03721 -2.87370 D39 -0.28629 -0.00031 0.00000 -0.03919 -0.03903 -0.32532 D40 -1.61331 0.00055 0.00000 0.00769 0.00817 -1.60514 D41 0.65577 0.00028 0.00000 -0.02099 -0.02048 0.63529 D42 -3.07722 -0.00001 0.00000 -0.02275 -0.02230 -3.09951 D43 -0.04063 -0.00016 0.00000 -0.03742 -0.03729 -0.07793 D44 1.85614 -0.00009 0.00000 0.02747 0.02674 1.88288 D45 -1.81999 -0.00016 0.00000 -0.01361 -0.01385 -1.83384 D46 0.12605 -0.00042 0.00000 -0.06137 -0.06230 0.06374 D47 -1.88951 -0.00007 0.00000 0.01492 0.01482 -1.87469 D48 1.81719 0.00017 0.00000 0.01223 0.01181 1.82900 Item Value Threshold Converged? Maximum Force 0.001421 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.142113 0.001800 NO RMS Displacement 0.040580 0.001200 NO Predicted change in Energy=-5.817235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028336 -0.293495 0.308011 2 1 0 0.488368 -0.492442 1.260027 3 6 0 -0.092131 -1.346076 -0.594271 4 1 0 -0.020808 -2.354227 -0.224368 5 1 0 -0.762819 -1.242684 -1.428293 6 6 0 -0.010919 1.017710 -0.142722 7 1 0 -0.676562 1.252001 -0.952314 8 1 0 0.121490 1.819555 0.562102 9 6 0 1.580579 0.118438 -2.087816 10 1 0 1.121874 0.314531 -3.041058 11 6 0 1.622664 -1.200399 -1.641782 12 1 0 1.491827 -1.992072 -2.359089 13 1 0 2.286287 -1.458269 -0.835307 14 6 0 1.701899 1.169274 -1.188193 15 1 0 2.365952 1.060632 -0.352665 16 1 0 1.627269 2.179779 -1.550456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.391600 2.122285 0.000000 4 H 2.128956 2.434940 1.076236 0.000000 5 H 2.131112 3.058659 1.075223 1.798761 0.000000 6 C 1.387070 2.120744 2.407899 3.372940 2.706922 7 H 2.115150 3.048704 2.686961 3.736951 2.541152 8 H 2.130310 2.442750 3.376988 4.249616 3.757789 9 C 2.884290 3.574095 2.678327 3.485821 2.789111 10 H 3.575162 4.421750 3.196590 4.044964 2.928822 11 C 2.676948 3.195048 2.014702 2.457922 2.395391 12 H 3.484307 4.043987 2.457808 2.641260 2.551744 13 H 2.786075 2.925024 2.393232 2.549250 3.113705 14 C 2.679390 3.198084 3.146152 4.038778 3.456881 15 H 2.781115 2.922009 3.448592 4.168254 4.031308 16 H 3.482467 4.041866 4.037609 5.003187 4.176207 6 7 8 9 10 6 C 0.000000 7 H 1.073969 0.000000 8 H 1.075762 1.803457 0.000000 9 C 2.669259 2.769299 3.470562 0.000000 10 H 3.190303 2.911370 4.030958 1.075888 0.000000 11 C 3.136206 3.431629 4.028741 1.392857 2.122211 12 H 4.028563 4.147884 4.993964 2.129723 2.433591 13 H 3.447797 4.017180 4.169319 2.133731 3.060069 14 C 2.012393 2.391559 2.446240 1.388630 2.121349 15 H 2.386511 3.106942 2.539758 2.124920 3.054808 16 H 2.452708 2.554640 2.619166 2.130742 2.440589 11 12 13 14 15 11 C 0.000000 12 H 1.076287 0.000000 13 H 1.075776 1.799451 0.000000 14 C 2.413995 3.377756 2.714778 0.000000 15 H 2.706762 3.756173 2.565960 1.072789 0.000000 16 H 3.381416 4.251656 3.765786 1.076069 1.798011 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 -1.414685 0.070967 0.277003 2 1 0 -1.800379 0.089718 1.281211 3 6 0 -1.033487 -1.156820 -0.255706 4 1 0 -1.409187 -2.056585 0.199877 5 1 0 -0.891976 -1.241984 -1.318168 6 6 0 -0.910500 1.247936 -0.256385 7 1 0 -0.761395 1.295811 -1.318875 8 1 0 -1.185147 2.187110 0.190587 9 6 0 1.412700 -0.066327 -0.276326 10 1 0 1.799709 -0.088136 -1.279961 11 6 0 0.912538 -1.251791 0.257118 12 1 0 1.198726 -2.183851 -0.198683 13 1 0 0.760392 -1.323340 1.319675 14 6 0 1.033682 1.159162 0.255477 15 1 0 0.885672 1.239556 1.314962 16 1 0 1.402098 2.062939 -0.197715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5959496 4.0382989 2.4744151 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8352188186 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999140 0.000905 0.001227 0.041435 Ang= 4.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724635. 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(RHF) = -231.619222436 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0017 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 0.002758997 -0.001981773 -0.000697647 2 1 -0.000324231 -0.000076129 0.000178407 3 6 -0.000571261 -0.000612936 0.000538136 4 1 0.000476407 -0.000150164 -0.000255637 5 1 0.000757039 0.000592108 0.000189871 6 6 -0.002733266 0.001397544 0.000259027 7 1 0.000493132 0.001630972 -0.000519679 8 1 -0.000231939 0.000107962 0.000096792 9 6 -0.000850433 -0.002382578 0.001121872 10 1 0.000313416 0.000160890 -0.000089670 11 6 0.000459243 0.000785215 -0.000409507 12 1 -0.000474031 -0.000099736 0.000178436 13 1 -0.000777462 0.000931365 -0.000450562 14 6 0.000573944 0.000134637 -0.000980301 15 1 0.000543736 -0.000343818 0.001087950 16 1 -0.000413291 -0.000093557 -0.000247487 ------------------------------------------------------------------- Cartesian Forces: Max 0.002758997 RMS 0.000924756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002055014 RMS 0.000454572 Search for a saddle point. Step number 15 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 8 9 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07482 0.00572 0.00997 0.01397 0.01510 Eigenvalues --- 0.01667 0.01696 0.02149 0.02446 0.02478 Eigenvalues --- 0.02645 0.02860 0.03140 0.03238 0.03972 Eigenvalues --- 0.04562 0.05062 0.06317 0.06732 0.07541 Eigenvalues --- 0.07914 0.08152 0.09133 0.09487 0.13956 Eigenvalues --- 0.14205 0.14525 0.18319 0.26982 0.30323 Eigenvalues --- 0.32954 0.36382 0.38618 0.39055 0.40209 Eigenvalues --- 0.40265 0.40289 0.40393 0.40619 0.44136 Eigenvalues --- 0.47981 0.54661 Eigenvectors required to have negative eigenvalues: R6 R7 R10 A9 A10 1 0.28927 0.27760 -0.19683 -0.19140 0.18711 A23 A27 D13 D22 A15 1 -0.18410 0.18202 -0.16972 -0.16837 0.16749 RFO step: Lambda0=1.268678614D-06 Lambda=-2.04275240D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00576463 RMS(Int)= 0.00006406 Iteration 2 RMS(Cart)= 0.00005704 RMS(Int)= 0.00003154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 0.00003 0.00000 -0.00002 -0.00002 2.03313 R2 2.62974 -0.00028 0.00000 -0.00398 -0.00396 2.62578 R3 2.62118 0.00206 0.00000 0.00491 0.00490 2.62608 R4 2.03379 0.00008 0.00000 -0.00039 -0.00039 2.03341 R5 2.03188 -0.00020 0.00000 -0.00168 -0.00166 2.03022 R6 4.52255 -0.00080 0.00000 -0.00241 -0.00240 4.52015 R7 4.52663 -0.00058 0.00000 -0.00562 -0.00566 4.52097 R8 2.02951 0.00015 0.00000 0.00038 0.00036 2.02987 R9 2.03290 0.00012 0.00000 0.00053 0.00053 2.03343 R10 4.50985 0.00053 0.00000 0.01029 0.01027 4.52013 R11 4.51939 0.00022 0.00000 -0.00014 -0.00009 4.51930 R12 2.03313 -0.00002 0.00000 -0.00004 -0.00004 2.03310 R13 2.63212 -0.00165 0.00000 -0.00692 -0.00691 2.62520 R14 2.62413 0.00039 0.00000 0.00126 0.00124 2.62537 R15 2.03389 0.00001 0.00000 -0.00052 -0.00052 2.03337 R16 2.03292 -0.00060 0.00000 -0.00309 -0.00307 2.02985 R17 2.02728 0.00078 0.00000 0.00328 0.00327 2.03055 R18 2.03348 0.00002 0.00000 -0.00014 -0.00014 2.03334 A1 2.06108 -0.00011 0.00000 0.00123 0.00121 2.06229 A2 2.06512 -0.00017 0.00000 -0.00294 -0.00301 2.06211 A3 2.09656 0.00041 0.00000 0.00696 0.00693 2.10348 A4 2.07139 0.00020 0.00000 0.00504 0.00500 2.07639 A5 2.07624 -0.00020 0.00000 -0.00164 -0.00170 2.07454 A6 1.58553 -0.00004 0.00000 -0.00426 -0.00424 1.58128 A7 1.98015 0.00014 0.00000 0.00560 0.00556 1.98571 A8 1.49557 -0.00016 0.00000 -0.00318 -0.00314 1.49243 A9 2.14873 0.00002 0.00000 -0.00627 -0.00631 2.14242 A10 0.98800 -0.00008 0.00000 0.00622 0.00623 0.99424 A11 2.05864 0.00096 0.00000 0.01779 0.01773 2.07638 A12 2.08084 -0.00001 0.00000 -0.00427 -0.00430 2.07655 A13 1.58820 -0.00133 0.00000 -0.01055 -0.01049 1.57771 A14 1.99060 -0.00043 0.00000 -0.00592 -0.00593 1.98467 A15 2.14964 0.00004 0.00000 -0.00807 -0.00803 2.14161 A16 1.49236 0.00036 0.00000 0.00300 0.00294 1.49530 A17 0.98891 0.00006 0.00000 0.00647 0.00640 0.99531 A18 2.05916 0.00026 0.00000 0.00372 0.00372 2.06288 A19 2.06385 -0.00039 0.00000 -0.00110 -0.00110 2.06275 A20 2.10183 0.00025 0.00000 0.00047 0.00044 2.10227 A21 1.58596 0.00033 0.00000 -0.00399 -0.00404 1.58192 A22 1.49608 -0.00019 0.00000 -0.00313 -0.00309 1.49299 A23 2.14514 0.00010 0.00000 -0.00308 -0.00310 2.14203 A24 2.07074 0.00021 0.00000 0.00583 0.00580 2.07654 A25 2.07793 -0.00050 0.00000 -0.00409 -0.00410 2.07383 A26 1.98046 0.00021 0.00000 0.00544 0.00542 1.98588 A27 0.98988 0.00000 0.00000 0.00471 0.00470 0.99458 A28 1.57398 0.00042 0.00000 0.00678 0.00684 1.58083 A29 2.14396 -0.00010 0.00000 -0.00211 -0.00214 2.14182 A30 1.50249 -0.00055 0.00000 -0.00969 -0.00969 1.49280 A31 2.07375 -0.00038 0.00000 -0.00037 -0.00040 2.07335 A32 2.07885 0.00007 0.00000 -0.00193 -0.00190 2.07694 A33 1.98256 0.00045 0.00000 0.00437 0.00436 1.98692 A34 0.99302 -0.00004 0.00000 0.00200 0.00196 0.99498 D1 0.33206 -0.00042 0.00000 -0.01434 -0.01437 0.31769 D2 2.86647 -0.00012 0.00000 0.00338 0.00332 2.86979 D3 -1.16104 -0.00021 0.00000 -0.00824 -0.00829 -1.16933 D4 3.10127 -0.00008 0.00000 0.00052 0.00051 3.10178 D5 -0.64750 0.00021 0.00000 0.01823 0.01820 -0.62930 D6 1.60818 0.00012 0.00000 0.00661 0.00659 1.61477 D7 -2.87441 -0.00042 0.00000 0.00167 0.00158 -2.87283 D8 -0.33246 0.00036 0.00000 0.01317 0.01314 -0.31932 D9 1.15819 0.00003 0.00000 0.01083 0.01081 1.16900 D10 0.64040 -0.00077 0.00000 -0.01410 -0.01418 0.62622 D11 -3.10083 0.00001 0.00000 -0.00260 -0.00262 -3.10345 D12 -1.61018 -0.00032 0.00000 -0.00494 -0.00495 -1.61513 D13 1.88346 -0.00007 0.00000 -0.00762 -0.00759 1.87587 D14 -1.83527 0.00024 0.00000 0.00919 0.00921 -1.82606 D15 -0.07824 0.00015 0.00000 0.00563 0.00562 -0.07262 D16 -2.02435 -0.00004 0.00000 -0.00377 -0.00378 -2.02813 D17 2.18710 -0.00024 0.00000 -0.00924 -0.00923 2.17787 D18 0.17472 -0.00032 0.00000 -0.01245 -0.01244 0.16228 D19 -2.02547 0.00002 0.00000 -0.00210 -0.00212 -2.02759 D20 2.18668 -0.00017 0.00000 -0.00833 -0.00834 2.17834 D21 0.17437 -0.00031 0.00000 -0.01211 -0.01212 0.16225 D22 -1.88605 0.00121 0.00000 0.01266 0.01271 -1.87334 D23 1.82521 0.00036 0.00000 0.00172 0.00172 1.82693 D24 0.06408 0.00018 0.00000 0.00686 0.00684 0.07092 D25 2.03615 -0.00019 0.00000 -0.00507 -0.00501 2.03113 D26 -0.14286 -0.00036 0.00000 -0.01557 -0.01556 -0.15842 D27 -2.16595 -0.00010 0.00000 -0.00858 -0.00856 -2.17451 D28 2.04191 -0.00054 0.00000 -0.01206 -0.01209 2.02982 D29 -0.14241 -0.00035 0.00000 -0.01599 -0.01602 -0.15843 D30 -2.16137 -0.00049 0.00000 -0.01418 -0.01423 -2.17560 D31 -1.16382 -0.00033 0.00000 -0.00658 -0.00656 -1.17038 D32 0.33012 -0.00037 0.00000 -0.01247 -0.01250 0.31762 D33 2.86701 -0.00045 0.00000 0.00206 0.00207 2.86908 D34 1.61134 -0.00004 0.00000 0.00255 0.00259 1.61392 D35 3.10528 -0.00009 0.00000 -0.00334 -0.00335 3.10193 D36 -0.64101 -0.00016 0.00000 0.01119 0.01121 -0.62980 D37 1.16906 -0.00031 0.00000 -0.00037 -0.00036 1.16870 D38 -2.87370 -0.00030 0.00000 0.00167 0.00167 -2.87203 D39 -0.32532 0.00009 0.00000 0.00687 0.00685 -0.31846 D40 -1.60514 -0.00073 0.00000 -0.01051 -0.01050 -1.61564 D41 0.63529 -0.00072 0.00000 -0.00848 -0.00846 0.62683 D42 -3.09951 -0.00034 0.00000 -0.00328 -0.00328 -3.10280 D43 -0.07793 0.00013 0.00000 0.00531 0.00532 -0.07260 D44 1.88288 0.00024 0.00000 -0.00703 -0.00703 1.87585 D45 -1.83384 0.00018 0.00000 0.00714 0.00715 -1.82668 D46 0.06374 0.00016 0.00000 0.00717 0.00718 0.07093 D47 -1.87469 -0.00003 0.00000 -0.00060 -0.00062 -1.87531 D48 1.82900 -0.00029 0.00000 -0.00358 -0.00360 1.82540 Item Value Threshold Converged? Maximum Force 0.002055 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.038164 0.001800 NO RMS Displacement 0.005763 0.001200 NO Predicted change in Energy=-1.019992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031031 -0.294397 0.304813 2 1 0 0.487383 -0.490986 1.259077 3 6 0 -0.091792 -1.347906 -0.592825 4 1 0 -0.013594 -2.356598 -0.226396 5 1 0 -0.757300 -1.241441 -1.429473 6 6 0 -0.017441 1.021208 -0.140158 7 1 0 -0.675637 1.272197 -0.951084 8 1 0 0.115840 1.817404 0.571305 9 6 0 1.578317 0.114086 -2.088870 10 1 0 1.123286 0.312413 -3.043389 11 6 0 1.625059 -1.201353 -1.644680 12 1 0 1.490161 -1.996989 -2.356417 13 1 0 2.285584 -1.451476 -0.835391 14 6 0 1.701582 1.165748 -1.189465 15 1 0 2.364918 1.055001 -0.351424 16 1 0 1.625907 2.175346 -1.553816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075884 0.000000 3 C 1.389504 2.121155 0.000000 4 H 2.129988 2.436825 1.076032 0.000000 5 H 2.127465 3.056260 1.074344 1.801130 0.000000 6 C 1.389664 2.121188 2.413118 3.378909 2.707269 7 H 2.128585 3.057163 2.708167 3.759206 2.560059 8 H 2.130238 2.437158 3.378979 4.251514 3.757927 9 C 2.879352 3.572814 2.676722 3.479550 2.779814 10 H 3.573751 4.422786 3.199740 4.043707 2.925028 11 C 2.676568 3.198552 2.018776 2.455871 2.392395 12 H 3.479946 4.042946 2.456449 2.632031 2.545812 13 H 2.778832 2.922818 2.391962 2.544866 3.107441 14 C 2.675001 3.195999 3.144937 4.034384 3.449386 15 H 2.774627 2.917007 3.444948 4.160765 4.022945 16 H 3.478184 4.039547 4.035753 4.998852 4.167681 6 7 8 9 10 6 C 0.000000 7 H 1.074159 0.000000 8 H 1.076045 1.800376 0.000000 9 C 2.677086 2.777784 3.480899 0.000000 10 H 3.198811 2.921480 4.043013 1.075869 0.000000 11 C 3.146613 3.448584 4.037478 1.389198 2.121238 12 H 4.036605 4.165720 5.000991 2.129787 2.437185 13 H 3.449846 4.024998 4.167992 2.126598 3.055732 14 C 2.019153 2.391511 2.457548 1.389286 2.121236 15 H 2.391947 3.106725 2.547752 2.126683 3.056103 16 H 2.455821 2.544812 2.631456 2.130103 2.437616 11 12 13 14 15 11 C 0.000000 12 H 1.076013 0.000000 13 H 1.074152 1.801056 0.000000 14 C 2.411690 3.377778 2.704864 0.000000 15 H 2.703894 3.754976 2.554006 1.074520 0.000000 16 H 3.377922 4.250997 3.755682 1.075996 1.801959 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 -1.412356 -0.012482 0.277302 2 1 0 -1.802451 -0.015397 1.279970 3 6 0 -0.965268 -1.215199 -0.255901 4 1 0 -1.280750 -2.137022 0.200781 5 1 0 -0.813186 -1.287389 -1.316973 6 6 0 -0.987603 1.197815 -0.257424 7 1 0 -0.833614 1.272588 -1.317855 8 1 0 -1.321301 2.114297 0.197085 9 6 0 1.412943 0.013007 -0.277412 10 1 0 1.804314 0.017633 -1.279560 11 6 0 0.987575 -1.197335 0.255511 12 1 0 1.320414 -2.113377 -0.200437 13 1 0 0.836457 -1.271466 1.316393 14 6 0 0.964697 1.214245 0.257581 15 1 0 0.809667 1.282399 1.318671 16 1 0 1.280525 2.137431 -0.196014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907360 4.0357484 2.4722648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7763885893 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999576 -0.000675 -0.000117 -0.029119 Ang= -3.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724635. 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(RHF) = -231.619319571 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0017 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 0.000115763 0.000237014 -0.000224582 2 1 -0.000097557 0.000019366 0.000036165 3 6 -0.000175108 0.000009531 0.000038021 4 1 0.000028834 0.000003544 0.000003898 5 1 0.000127865 0.000058661 -0.000037981 6 6 -0.000062343 -0.000250933 0.000232197 7 1 -0.000084194 -0.000222987 -0.000103530 8 1 0.000187146 -0.000033944 0.000010392 9 6 -0.000466001 0.000236744 0.000006326 10 1 0.000046422 -0.000000433 -0.000020130 11 6 0.000191020 -0.000236299 -0.000118628 12 1 -0.000052561 -0.000031334 0.000019273 13 1 -0.000049045 -0.000061454 0.000168883 14 6 0.000407751 0.000102247 0.000054796 15 1 -0.000149770 0.000150977 -0.000102790 16 1 0.000031777 0.000019302 0.000037688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466001 RMS 0.000149264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316652 RMS 0.000075575 Search for a saddle point. Step number 16 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 8 9 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07625 0.00299 0.01242 0.01379 0.01519 Eigenvalues --- 0.01663 0.01780 0.02135 0.02482 0.02543 Eigenvalues --- 0.02689 0.02833 0.03138 0.03363 0.03936 Eigenvalues --- 0.04765 0.05457 0.06361 0.07254 0.07609 Eigenvalues --- 0.07967 0.08880 0.09202 0.09754 0.14062 Eigenvalues --- 0.14284 0.14627 0.18707 0.27178 0.30387 Eigenvalues --- 0.33216 0.36430 0.38673 0.39055 0.40212 Eigenvalues --- 0.40274 0.40294 0.40410 0.40679 0.44722 Eigenvalues --- 0.48002 0.54696 Eigenvectors required to have negative eigenvalues: R6 R7 R10 R11 A9 1 0.30647 0.29890 -0.21158 -0.17959 -0.17907 A10 A23 A27 A15 D22 1 0.17470 -0.17249 0.17127 0.16871 -0.16703 RFO step: Lambda0=1.451561845D-07 Lambda=-8.91579262D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00385212 RMS(Int)= 0.00001083 Iteration 2 RMS(Cart)= 0.00001223 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 -0.00001 0.00000 -0.00008 -0.00008 2.03305 R2 2.62578 -0.00005 0.00000 -0.00088 -0.00088 2.62490 R3 2.62608 -0.00032 0.00000 -0.00090 -0.00090 2.62518 R4 2.03341 0.00000 0.00000 -0.00015 -0.00015 2.03326 R5 2.03022 -0.00003 0.00000 -0.00031 -0.00030 2.02991 R6 4.52015 0.00002 0.00000 0.00223 0.00223 4.52238 R7 4.52097 -0.00007 0.00000 0.00081 0.00081 4.52178 R8 2.02987 0.00007 0.00000 0.00029 0.00029 2.03015 R9 2.03343 0.00000 0.00000 -0.00006 -0.00006 2.03336 R10 4.52013 -0.00003 0.00000 0.00067 0.00067 4.52080 R11 4.51930 0.00003 0.00000 0.00037 0.00037 4.51967 R12 2.03310 0.00000 0.00000 -0.00004 -0.00004 2.03306 R13 2.62520 0.00028 0.00000 0.00022 0.00022 2.62543 R14 2.62537 0.00006 0.00000 0.00040 0.00040 2.62577 R15 2.03337 0.00002 0.00000 -0.00008 -0.00008 2.03329 R16 2.02985 0.00009 0.00000 0.00032 0.00032 2.03018 R17 2.03055 -0.00015 0.00000 -0.00071 -0.00071 2.02984 R18 2.03334 0.00000 0.00000 0.00006 0.00006 2.03339 A1 2.06229 0.00003 0.00000 0.00103 0.00103 2.06332 A2 2.06211 0.00001 0.00000 0.00094 0.00094 2.06305 A3 2.10348 -0.00001 0.00000 -0.00060 -0.00061 2.10287 A4 2.07639 0.00000 0.00000 0.00157 0.00157 2.07796 A5 2.07454 -0.00002 0.00000 -0.00083 -0.00084 2.07370 A6 1.58128 0.00001 0.00000 -0.00435 -0.00436 1.57692 A7 1.98571 0.00003 0.00000 0.00161 0.00161 1.98732 A8 1.49243 -0.00003 0.00000 0.00238 0.00239 1.49482 A9 2.14242 0.00000 0.00000 -0.00128 -0.00129 2.14112 A10 0.99424 0.00002 0.00000 0.00184 0.00184 0.99607 A11 2.07638 -0.00016 0.00000 -0.00150 -0.00150 2.07488 A12 2.07655 0.00001 0.00000 -0.00001 0.00000 2.07654 A13 1.57771 0.00021 0.00000 0.00494 0.00494 1.58265 A14 1.98467 0.00014 0.00000 0.00231 0.00230 1.98697 A15 2.14161 -0.00006 0.00000 -0.00178 -0.00178 2.13983 A16 1.49530 -0.00012 0.00000 -0.00492 -0.00492 1.49038 A17 0.99531 0.00001 0.00000 0.00105 0.00105 0.99636 A18 2.06288 -0.00004 0.00000 -0.00010 -0.00010 2.06279 A19 2.06275 0.00001 0.00000 -0.00010 -0.00010 2.06265 A20 2.10227 0.00004 0.00000 0.00136 0.00135 2.10362 A21 1.58192 -0.00011 0.00000 -0.00565 -0.00565 1.57627 A22 1.49299 -0.00002 0.00000 0.00166 0.00167 1.49466 A23 2.14203 -0.00001 0.00000 -0.00061 -0.00062 2.14141 A24 2.07654 0.00001 0.00000 0.00129 0.00129 2.07782 A25 2.07383 0.00008 0.00000 0.00056 0.00055 2.07438 A26 1.98588 -0.00001 0.00000 0.00113 0.00113 1.98701 A27 0.99458 -0.00001 0.00000 0.00125 0.00124 0.99582 A28 1.58083 -0.00019 0.00000 0.00011 0.00010 1.58093 A29 2.14182 0.00002 0.00000 -0.00098 -0.00098 2.14083 A30 1.49280 0.00009 0.00000 -0.00113 -0.00113 1.49166 A31 2.07335 0.00012 0.00000 0.00293 0.00294 2.07629 A32 2.07694 0.00001 0.00000 -0.00074 -0.00074 2.07620 A33 1.98692 -0.00008 0.00000 -0.00139 -0.00139 1.98553 A34 0.99498 0.00003 0.00000 0.00086 0.00086 0.99584 D1 0.31769 -0.00003 0.00000 -0.00199 -0.00199 0.31569 D2 2.86979 0.00000 0.00000 0.00281 0.00281 2.87260 D3 -1.16933 0.00000 0.00000 -0.00225 -0.00224 -1.17157 D4 3.10178 0.00004 0.00000 0.00246 0.00246 3.10424 D5 -0.62930 0.00007 0.00000 0.00726 0.00726 -0.62203 D6 1.61477 0.00007 0.00000 0.00221 0.00221 1.61697 D7 -2.87283 0.00005 0.00000 0.00412 0.00412 -2.86872 D8 -0.31932 0.00007 0.00000 0.00634 0.00634 -0.31298 D9 1.16900 0.00004 0.00000 0.00345 0.00345 1.17245 D10 0.62622 -0.00002 0.00000 -0.00035 -0.00035 0.62587 D11 -3.10345 0.00000 0.00000 0.00187 0.00187 -3.10158 D12 -1.61513 -0.00002 0.00000 -0.00102 -0.00102 -1.61615 D13 1.87587 0.00000 0.00000 -0.00378 -0.00378 1.87209 D14 -1.82606 0.00002 0.00000 0.00083 0.00082 -1.82524 D15 -0.07262 0.00000 0.00000 0.00442 0.00442 -0.06820 D16 -2.02813 0.00002 0.00000 -0.00474 -0.00475 -2.03288 D17 2.17787 0.00001 0.00000 -0.00661 -0.00661 2.17126 D18 0.16228 0.00000 0.00000 -0.00989 -0.00988 0.15241 D19 -2.02759 -0.00001 0.00000 -0.00575 -0.00576 -2.03335 D20 2.17834 -0.00003 0.00000 -0.00747 -0.00747 2.17087 D21 0.16225 0.00000 0.00000 -0.00982 -0.00982 0.15243 D22 -1.87334 -0.00012 0.00000 -0.00129 -0.00129 -1.87463 D23 1.82693 -0.00011 0.00000 -0.00274 -0.00274 1.82419 D24 0.07092 -0.00002 0.00000 0.00305 0.00305 0.07397 D25 2.03113 -0.00004 0.00000 -0.00578 -0.00578 2.02535 D26 -0.15842 0.00003 0.00000 -0.00695 -0.00695 -0.16537 D27 -2.17451 -0.00005 0.00000 -0.00603 -0.00604 -2.18055 D28 2.02982 0.00003 0.00000 -0.00365 -0.00366 2.02616 D29 -0.15843 0.00002 0.00000 -0.00703 -0.00703 -0.16546 D30 -2.17560 0.00005 0.00000 -0.00437 -0.00437 -2.17997 D31 -1.17038 0.00004 0.00000 -0.00041 -0.00041 -1.17079 D32 0.31762 -0.00005 0.00000 -0.00168 -0.00169 0.31593 D33 2.86908 0.00009 0.00000 0.00411 0.00411 2.87319 D34 1.61392 0.00008 0.00000 0.00317 0.00316 1.61709 D35 3.10193 0.00000 0.00000 0.00189 0.00189 3.10381 D36 -0.62980 0.00013 0.00000 0.00769 0.00768 -0.62211 D37 1.16870 0.00007 0.00000 0.00328 0.00328 1.17198 D38 -2.87203 0.00002 0.00000 0.00348 0.00347 -2.86855 D39 -0.31846 0.00008 0.00000 0.00449 0.00449 -0.31397 D40 -1.61564 0.00004 0.00000 -0.00029 -0.00030 -1.61593 D41 0.62683 -0.00001 0.00000 -0.00010 -0.00010 0.62672 D42 -3.10280 0.00004 0.00000 0.00091 0.00092 -3.10188 D43 -0.07260 0.00000 0.00000 0.00438 0.00438 -0.06822 D44 1.87585 -0.00009 0.00000 -0.00386 -0.00387 1.87198 D45 -1.82668 0.00004 0.00000 0.00170 0.00170 -1.82498 D46 0.07093 -0.00001 0.00000 0.00313 0.00313 0.07406 D47 -1.87531 0.00015 0.00000 0.00114 0.00115 -1.87417 D48 1.82540 0.00006 0.00000 0.00006 0.00007 1.82546 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.014492 0.001800 NO RMS Displacement 0.003854 0.001200 NO Predicted change in Energy=-4.383791D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031648 -0.296174 0.305095 2 1 0 0.485466 -0.495180 1.260021 3 6 0 -0.094152 -1.347343 -0.594151 4 1 0 -0.019219 -2.357429 -0.231128 5 1 0 -0.755979 -1.234890 -1.432727 6 6 0 -0.015898 1.019670 -0.137772 7 1 0 -0.675533 1.271096 -0.947594 8 1 0 0.121395 1.814619 0.574271 9 6 0 1.577414 0.113202 -2.088569 10 1 0 1.122466 0.309325 -3.043560 11 6 0 1.627349 -1.201804 -1.643074 12 1 0 1.493608 -1.999333 -2.352847 13 1 0 2.285108 -1.449275 -0.830497 14 6 0 1.701403 1.167388 -1.191898 15 1 0 2.366161 1.062670 -0.354691 16 1 0 1.622069 2.175713 -1.559074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075843 0.000000 3 C 1.389037 2.121342 0.000000 4 H 2.130468 2.438483 1.075953 0.000000 5 H 2.126398 3.056018 1.074183 1.801874 0.000000 6 C 1.389187 2.121312 2.411878 3.378391 2.703271 7 H 2.127363 3.056340 2.705392 3.756364 2.553780 8 H 2.129779 2.436796 3.377821 4.251403 3.754642 9 C 2.878646 3.574287 2.675931 3.478986 2.773482 10 H 3.573514 4.424229 3.197548 4.040396 2.916837 11 C 2.676152 3.198620 2.021135 2.457692 2.392822 12 H 3.478898 4.041242 2.457455 2.630318 2.547869 13 H 2.774399 2.918779 2.393142 2.548315 3.107548 14 C 2.677888 3.202271 3.147251 4.038311 3.444948 15 H 2.780599 2.927662 3.452339 4.171617 4.023520 16 H 3.480631 4.046336 4.035891 5.000665 4.159723 6 7 8 9 10 6 C 0.000000 7 H 1.074311 0.000000 8 H 1.076010 1.801828 0.000000 9 C 2.676926 2.778185 3.479299 0.000000 10 H 3.200635 2.924189 4.044348 1.075848 0.000000 11 C 3.146608 3.449956 4.035260 1.389316 2.121268 12 H 4.037270 4.168407 4.999722 2.130650 2.438182 13 H 3.445314 4.022378 4.160292 2.127184 3.056478 14 C 2.020427 2.391707 2.456559 1.389496 2.121342 15 H 2.392302 3.105943 2.543103 2.128367 3.056848 16 H 2.457534 2.543859 2.633168 2.129862 2.436536 11 12 13 14 15 11 C 0.000000 12 H 1.075973 0.000000 13 H 1.074323 1.801828 0.000000 14 C 2.412905 3.379216 2.705226 0.000000 15 H 2.708065 3.758968 2.557896 1.074144 0.000000 16 H 3.378565 4.251775 3.756459 1.076026 1.800854 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 -1.412390 0.004778 0.277902 2 1 0 -1.805085 0.005022 1.279515 3 6 0 -0.981757 -1.201998 -0.258447 4 1 0 -1.309375 -2.121545 0.194072 5 1 0 -0.825918 -1.270930 -1.319028 6 6 0 -0.972526 1.209861 -0.255142 7 1 0 -0.819201 1.282840 -1.315948 8 1 0 -1.291963 2.129813 0.202510 9 6 0 1.412092 -0.006289 -0.277781 10 1 0 1.803713 -0.009405 -1.279815 11 6 0 0.972099 -1.209977 0.258634 12 1 0 1.292058 -2.131925 -0.194527 13 1 0 0.815982 -1.278603 1.319335 14 6 0 0.982408 1.202904 0.255065 15 1 0 0.830487 1.279249 1.315667 16 1 0 1.309748 2.119804 -0.203166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904192 4.0335623 2.4716325 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7560176156 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000143 -0.000034 0.006553 Ang= 0.75 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619320595 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0017 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 -0.000054601 -0.000104111 0.000145147 2 1 0.000045936 -0.000013300 -0.000028192 3 6 -0.000011128 0.000050227 0.000043870 4 1 0.000002306 0.000002395 0.000006694 5 1 -0.000017602 -0.000138461 -0.000047151 6 6 0.000124785 0.000243757 -0.000087693 7 1 0.000017185 -0.000000248 0.000068538 8 1 -0.000102996 0.000032242 -0.000033715 9 6 0.000222532 -0.000132257 0.000072098 10 1 -0.000013029 -0.000001282 0.000008894 11 6 0.000015031 0.000280549 0.000016818 12 1 0.000001387 0.000035176 -0.000021476 13 1 -0.000044932 -0.000044607 -0.000077817 14 6 -0.000184935 -0.000012963 -0.000108281 15 1 0.000035588 -0.000199841 0.000038312 16 1 -0.000035528 0.000002724 0.000003953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280549 RMS 0.000093346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218401 RMS 0.000048264 Search for a saddle point. Step number 17 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 8 9 10 11 12 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07630 0.00482 0.01178 0.01377 0.01529 Eigenvalues --- 0.01670 0.01784 0.02191 0.02515 0.02551 Eigenvalues --- 0.02713 0.02833 0.03139 0.03421 0.03894 Eigenvalues --- 0.04769 0.05528 0.06368 0.07310 0.07623 Eigenvalues --- 0.07997 0.09023 0.09271 0.09770 0.14091 Eigenvalues --- 0.14306 0.14655 0.18794 0.27218 0.30409 Eigenvalues --- 0.33286 0.36444 0.38686 0.39055 0.40213 Eigenvalues --- 0.40276 0.40295 0.40415 0.40706 0.44857 Eigenvalues --- 0.48012 0.54713 Eigenvectors required to have negative eigenvalues: R6 R7 R10 R11 A9 1 0.30736 0.29740 -0.21724 -0.18541 -0.18083 A10 A23 A27 D13 D22 1 0.17743 -0.17314 0.17295 -0.17009 -0.16604 RFO step: Lambda0=1.736806229D-07 Lambda=-3.96843942D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00248648 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00002 0.00002 2.03306 R2 2.62490 0.00005 0.00000 0.00045 0.00045 2.62535 R3 2.62518 0.00016 0.00000 0.00021 0.00021 2.62539 R4 2.03326 0.00000 0.00000 0.00008 0.00008 2.03334 R5 2.02991 0.00003 0.00000 0.00007 0.00007 2.02998 R6 4.52238 -0.00001 0.00000 -0.00205 -0.00205 4.52033 R7 4.52178 0.00005 0.00000 -0.00148 -0.00148 4.52029 R8 2.03015 -0.00005 0.00000 -0.00010 -0.00010 2.03005 R9 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03334 R10 4.52080 -0.00002 0.00000 -0.00020 -0.00020 4.52060 R11 4.51967 -0.00002 0.00000 0.00065 0.00065 4.52032 R12 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R13 2.62543 -0.00022 0.00000 -0.00006 -0.00006 2.62536 R14 2.62577 -0.00011 0.00000 -0.00036 -0.00036 2.62541 R15 2.03329 -0.00001 0.00000 0.00004 0.00004 2.03334 R16 2.03018 -0.00005 0.00000 -0.00018 -0.00018 2.02999 R17 2.02984 0.00008 0.00000 0.00018 0.00018 2.03001 R18 2.03339 0.00000 0.00000 -0.00005 -0.00005 2.03335 A1 2.06332 -0.00002 0.00000 -0.00050 -0.00050 2.06281 A2 2.06305 0.00001 0.00000 -0.00025 -0.00025 2.06280 A3 2.10287 0.00000 0.00000 0.00028 0.00027 2.10315 A4 2.07796 -0.00002 0.00000 -0.00091 -0.00091 2.07705 A5 2.07370 0.00007 0.00000 0.00118 0.00118 2.07488 A6 1.57692 -0.00003 0.00000 0.00263 0.00263 1.57955 A7 1.98732 -0.00003 0.00000 -0.00083 -0.00083 1.98649 A8 1.49482 0.00002 0.00000 -0.00197 -0.00196 1.49286 A9 2.14112 -0.00004 0.00000 -0.00027 -0.00028 2.14085 A10 0.99607 0.00002 0.00000 -0.00012 -0.00012 0.99595 A11 2.07488 0.00005 0.00000 -0.00019 -0.00019 2.07469 A12 2.07654 0.00002 0.00000 0.00050 0.00050 2.07704 A13 1.58265 -0.00011 0.00000 -0.00303 -0.00303 1.57962 A14 1.98697 -0.00007 0.00000 -0.00039 -0.00039 1.98658 A15 2.13983 0.00005 0.00000 0.00103 0.00103 2.14086 A16 1.49038 0.00007 0.00000 0.00259 0.00259 1.49298 A17 0.99636 -0.00001 0.00000 -0.00045 -0.00045 0.99591 A18 2.06279 0.00002 0.00000 0.00000 0.00001 2.06279 A19 2.06265 0.00000 0.00000 0.00014 0.00014 2.06279 A20 2.10362 -0.00002 0.00000 -0.00046 -0.00046 2.10316 A21 1.57627 0.00007 0.00000 0.00332 0.00332 1.57959 A22 1.49466 -0.00001 0.00000 -0.00181 -0.00181 1.49285 A23 2.14141 -0.00004 0.00000 -0.00054 -0.00054 2.14087 A24 2.07782 -0.00002 0.00000 -0.00078 -0.00078 2.07704 A25 2.07438 -0.00001 0.00000 0.00044 0.00044 2.07482 A26 1.98701 0.00001 0.00000 -0.00049 -0.00049 1.98652 A27 0.99582 0.00004 0.00000 0.00012 0.00011 0.99593 A28 1.58093 0.00012 0.00000 -0.00142 -0.00142 1.57951 A29 2.14083 -0.00003 0.00000 0.00025 0.00025 2.14108 A30 1.49166 -0.00005 0.00000 0.00137 0.00138 1.49304 A31 2.07629 -0.00009 0.00000 -0.00158 -0.00158 2.07471 A32 2.07620 0.00001 0.00000 0.00081 0.00081 2.07701 A33 1.98553 0.00006 0.00000 0.00096 0.00096 1.98649 A34 0.99584 0.00000 0.00000 -0.00006 -0.00006 0.99578 D1 0.31569 0.00000 0.00000 -0.00014 -0.00014 0.31555 D2 2.87260 0.00003 0.00000 -0.00144 -0.00144 2.87116 D3 -1.17157 -0.00001 0.00000 0.00060 0.00061 -1.17097 D4 3.10424 -0.00004 0.00000 -0.00171 -0.00171 3.10253 D5 -0.62203 -0.00001 0.00000 -0.00301 -0.00301 -0.62504 D6 1.61697 -0.00005 0.00000 -0.00096 -0.00096 1.61602 D7 -2.86872 -0.00001 0.00000 -0.00245 -0.00245 -2.87116 D8 -0.31298 -0.00004 0.00000 -0.00273 -0.00273 -0.31570 D9 1.17245 -0.00001 0.00000 -0.00146 -0.00146 1.17099 D10 0.62587 0.00004 0.00000 -0.00083 -0.00083 0.62503 D11 -3.10158 0.00001 0.00000 -0.00111 -0.00111 -3.10269 D12 -1.61615 0.00003 0.00000 0.00015 0.00015 -1.61600 D13 1.87209 -0.00004 0.00000 0.00152 0.00152 1.87361 D14 -1.82524 0.00000 0.00000 0.00022 0.00022 -1.82502 D15 -0.06820 -0.00002 0.00000 -0.00314 -0.00314 -0.07134 D16 -2.03288 0.00000 0.00000 0.00354 0.00354 -2.02934 D17 2.17126 0.00002 0.00000 0.00460 0.00460 2.17587 D18 0.15241 0.00005 0.00000 0.00699 0.00699 0.15940 D19 -2.03335 0.00002 0.00000 0.00404 0.00404 -2.02931 D20 2.17087 0.00005 0.00000 0.00504 0.00504 2.17591 D21 0.15243 0.00005 0.00000 0.00697 0.00697 0.15940 D22 -1.87463 0.00006 0.00000 0.00098 0.00098 -1.87365 D23 1.82419 0.00006 0.00000 0.00096 0.00096 1.82515 D24 0.07397 -0.00001 0.00000 -0.00274 -0.00274 0.07123 D25 2.02535 0.00004 0.00000 0.00404 0.00404 2.02939 D26 -0.16537 0.00004 0.00000 0.00620 0.00620 -0.15917 D27 -2.18055 0.00007 0.00000 0.00471 0.00471 -2.17584 D28 2.02616 0.00001 0.00000 0.00325 0.00325 2.02941 D29 -0.16546 0.00004 0.00000 0.00627 0.00627 -0.15919 D30 -2.17997 0.00001 0.00000 0.00413 0.00413 -2.17584 D31 -1.17079 -0.00001 0.00000 -0.00006 -0.00006 -1.17085 D32 0.31593 0.00002 0.00000 -0.00024 -0.00025 0.31569 D33 2.87319 -0.00002 0.00000 -0.00194 -0.00194 2.87125 D34 1.61709 -0.00003 0.00000 -0.00102 -0.00102 1.61607 D35 3.10381 0.00000 0.00000 -0.00120 -0.00121 3.10261 D36 -0.62211 -0.00003 0.00000 -0.00290 -0.00290 -0.62502 D37 1.17198 -0.00002 0.00000 -0.00108 -0.00108 1.17090 D38 -2.86855 0.00000 0.00000 -0.00250 -0.00250 -2.87105 D39 -0.31397 -0.00003 0.00000 -0.00184 -0.00184 -0.31581 D40 -1.61593 -0.00001 0.00000 -0.00009 -0.00010 -1.61603 D41 0.62672 0.00001 0.00000 -0.00151 -0.00151 0.62521 D42 -3.10188 -0.00002 0.00000 -0.00085 -0.00085 -3.10273 D43 -0.06822 -0.00002 0.00000 -0.00312 -0.00312 -0.07134 D44 1.87198 0.00005 0.00000 0.00165 0.00165 1.87363 D45 -1.82498 0.00000 0.00000 -0.00007 -0.00007 -1.82505 D46 0.07406 -0.00002 0.00000 -0.00281 -0.00281 0.07125 D47 -1.87417 -0.00009 0.00000 0.00048 0.00048 -1.87368 D48 1.82546 -0.00005 0.00000 -0.00015 -0.00015 1.82531 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008630 0.001800 NO RMS Displacement 0.002486 0.001200 NO Predicted change in Energy=-1.897388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031451 -0.295034 0.305126 2 1 0 0.486234 -0.492594 1.259902 3 6 0 -0.092926 -1.347674 -0.592965 4 1 0 -0.015652 -2.356890 -0.227891 5 1 0 -0.756162 -1.239107 -1.430987 6 6 0 -0.016870 1.020412 -0.139184 7 1 0 -0.675644 1.270108 -0.950168 8 1 0 0.118245 1.816588 0.571887 9 6 0 1.577683 0.114072 -2.088625 10 1 0 1.122814 0.311620 -3.043366 11 6 0 1.626043 -1.201358 -1.644316 12 1 0 1.490854 -1.997537 -2.355365 13 1 0 2.284770 -1.451154 -0.833365 14 6 0 1.702055 1.166750 -1.190533 15 1 0 2.365488 1.058104 -0.352656 16 1 0 1.624923 2.175951 -1.555689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389276 2.121250 0.000000 4 H 2.130159 2.437420 1.075996 0.000000 5 H 2.127368 3.056421 1.074220 1.801453 0.000000 6 C 1.389297 2.121260 2.412371 3.378468 2.705685 7 H 2.127302 3.056385 2.705538 3.756646 2.556136 8 H 2.130174 2.437437 3.378465 4.251528 3.756775 9 C 2.878931 3.573784 2.676683 3.479468 2.776763 10 H 3.573723 4.423811 3.199335 4.042764 2.921484 11 C 2.676654 3.199374 2.020298 2.456965 2.392036 12 H 3.479452 4.042804 2.456977 2.631509 2.545344 13 H 2.776729 2.921529 2.392058 2.545368 3.106346 14 C 2.676700 3.199418 3.146644 4.036488 3.448013 15 H 2.776938 2.921746 3.448088 4.165042 4.023017 16 H 3.479591 4.042932 4.036555 5.000118 4.165061 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.075999 1.801541 0.000000 9 C 2.676634 2.776686 3.479488 0.000000 10 H 3.199302 2.921409 4.042788 1.075853 0.000000 11 C 3.146562 3.447862 4.036460 1.389282 2.121245 12 H 4.036422 4.164829 5.000040 2.130160 2.437417 13 H 3.447908 4.022805 4.164937 2.127341 3.056406 14 C 2.020260 2.392051 2.457003 1.389305 2.121263 15 H 2.392199 3.106517 2.545619 2.127304 3.056369 16 H 2.457079 2.545548 2.631691 2.130164 2.437422 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074226 1.801478 0.000000 14 C 2.412392 3.378483 2.705650 0.000000 15 H 2.705611 3.756696 2.556163 1.074237 0.000000 16 H 3.378473 4.251524 3.756733 1.076000 1.801474 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 -1.412449 0.000682 0.277625 2 1 0 -1.804241 0.000884 1.279600 3 6 0 -0.977576 -1.205712 -0.256777 4 1 0 -1.301732 -2.125129 0.198594 5 1 0 -0.823272 -1.277761 -1.317413 6 6 0 -0.976345 1.206659 -0.256772 7 1 0 -0.822013 1.278375 -1.317462 8 1 0 -1.299692 2.126399 0.198529 9 6 0 1.412429 -0.000691 -0.277631 10 1 0 1.804135 -0.000900 -1.279642 11 6 0 0.976356 -1.206651 0.256792 12 1 0 1.299636 -2.126392 -0.198546 13 1 0 0.822003 -1.278471 1.317441 14 6 0 0.977556 1.205741 0.256763 15 1 0 0.823482 1.277691 1.317456 16 1 0 1.301868 2.125132 -0.198558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906002 4.0341778 2.4717952 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7632794375 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000037 0.000034 -0.001740 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619322463 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0017 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 -0.000003271 -0.000001282 -0.000012173 2 1 -0.000005849 -0.000002157 0.000001596 3 6 0.000004687 0.000000579 0.000026611 4 1 -0.000004406 0.000001708 0.000001651 5 1 -0.000019133 0.000010840 -0.000000157 6 6 0.000001259 -0.000006978 -0.000013686 7 1 -0.000002576 0.000004259 0.000018974 8 1 -0.000005987 -0.000000641 -0.000006706 9 6 -0.000000893 -0.000010602 0.000012294 10 1 0.000008519 -0.000000764 -0.000002499 11 6 0.000006847 0.000021065 -0.000023647 12 1 0.000003381 0.000000343 0.000001264 13 1 0.000016068 0.000003665 0.000000314 14 6 0.000004419 -0.000016823 -0.000013731 15 1 0.000001951 -0.000000222 0.000004312 16 1 -0.000005017 -0.000002989 0.000005582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026611 RMS 0.000009576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025605 RMS 0.000005536 Search for a saddle point. Step number 18 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 8 9 10 11 12 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07659 0.00511 0.01126 0.01369 0.01529 Eigenvalues --- 0.01669 0.01779 0.02182 0.02524 0.02579 Eigenvalues --- 0.02696 0.02839 0.03139 0.03462 0.03950 Eigenvalues --- 0.04764 0.05701 0.06369 0.07344 0.07628 Eigenvalues --- 0.08007 0.09080 0.09358 0.09860 0.14086 Eigenvalues --- 0.14303 0.14668 0.19017 0.27237 0.30403 Eigenvalues --- 0.33366 0.36454 0.38695 0.39054 0.40214 Eigenvalues --- 0.40281 0.40298 0.40420 0.40756 0.44949 Eigenvalues --- 0.48017 0.54774 Eigenvectors required to have negative eigenvalues: R6 R7 R10 R11 A9 1 0.31000 0.30017 -0.22199 -0.18875 -0.17883 A10 A23 D13 A27 A15 1 0.17529 -0.17108 -0.17099 0.17087 0.16580 RFO step: Lambda0=4.911781419D-09 Lambda=-3.13158899D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009402 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62535 -0.00002 0.00000 0.00001 0.00001 2.62536 R3 2.62539 -0.00001 0.00000 -0.00004 -0.00004 2.62535 R4 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R5 2.02998 0.00001 0.00000 0.00003 0.00003 2.03001 R6 4.52033 0.00001 0.00000 0.00011 0.00011 4.52044 R7 4.52029 0.00002 0.00000 0.00018 0.00018 4.52048 R8 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R9 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R10 4.52060 0.00000 0.00000 -0.00003 -0.00003 4.52057 R11 4.52032 0.00000 0.00000 0.00032 0.00032 4.52065 R12 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R13 2.62536 -0.00003 0.00000 0.00000 0.00000 2.62536 R14 2.62541 -0.00001 0.00000 -0.00005 -0.00005 2.62535 R15 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.02999 0.00001 0.00000 0.00002 0.00002 2.03001 R17 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R18 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 A1 2.06281 0.00000 0.00000 0.00003 0.00003 2.06284 A2 2.06280 0.00000 0.00000 0.00005 0.00005 2.06285 A3 2.10315 0.00000 0.00000 -0.00005 -0.00005 2.10310 A4 2.07705 0.00000 0.00000 0.00002 0.00002 2.07707 A5 2.07488 -0.00001 0.00000 -0.00020 -0.00020 2.07467 A6 1.57955 0.00000 0.00000 0.00003 0.00003 1.57958 A7 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A8 1.49286 0.00000 0.00000 0.00019 0.00019 1.49305 A9 2.14085 0.00000 0.00000 0.00011 0.00011 2.14096 A10 0.99595 0.00000 0.00000 -0.00008 -0.00008 0.99587 A11 2.07469 0.00001 0.00000 0.00003 0.00003 2.07473 A12 2.07704 0.00000 0.00000 0.00004 0.00004 2.07708 A13 1.57962 -0.00001 0.00000 -0.00007 -0.00007 1.57954 A14 1.98658 -0.00001 0.00000 -0.00011 -0.00011 1.98647 A15 2.14086 0.00000 0.00000 0.00007 0.00007 2.14093 A16 1.49298 0.00000 0.00000 0.00009 0.00009 1.49306 A17 0.99591 0.00000 0.00000 -0.00001 -0.00001 0.99589 A18 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A19 2.06279 0.00000 0.00000 0.00006 0.00006 2.06285 A20 2.10316 0.00000 0.00000 -0.00005 -0.00005 2.10311 A21 1.57959 0.00000 0.00000 -0.00007 -0.00007 1.57952 A22 1.49285 0.00001 0.00000 0.00018 0.00018 1.49303 A23 2.14087 0.00000 0.00000 0.00006 0.00006 2.14093 A24 2.07704 0.00000 0.00000 0.00004 0.00004 2.07708 A25 2.07482 0.00000 0.00000 -0.00010 -0.00010 2.07472 A26 1.98652 0.00000 0.00000 -0.00002 -0.00002 1.98650 A27 0.99593 0.00001 0.00000 -0.00005 -0.00005 0.99588 A28 1.57951 0.00000 0.00000 0.00003 0.00003 1.57953 A29 2.14108 0.00000 0.00000 -0.00020 -0.00020 2.14088 A30 1.49304 0.00000 0.00000 -0.00011 -0.00011 1.49293 A31 2.07471 0.00000 0.00000 0.00003 0.00003 2.07474 A32 2.07701 0.00000 0.00000 0.00008 0.00008 2.07709 A33 1.98649 0.00000 0.00000 0.00006 0.00006 1.98655 A34 0.99578 0.00000 0.00000 0.00015 0.00015 0.99593 D1 0.31555 0.00000 0.00000 0.00011 0.00011 0.31566 D2 2.87116 0.00000 0.00000 -0.00018 -0.00018 2.87098 D3 -1.17097 -0.00001 0.00000 -0.00012 -0.00012 -1.17109 D4 3.10253 0.00000 0.00000 0.00021 0.00021 3.10274 D5 -0.62504 0.00000 0.00000 -0.00009 -0.00009 -0.62513 D6 1.61602 -0.00001 0.00000 -0.00003 -0.00003 1.61599 D7 -2.87116 0.00000 0.00000 0.00019 0.00019 -2.87097 D8 -0.31570 0.00000 0.00000 0.00008 0.00008 -0.31562 D9 1.17099 0.00000 0.00000 0.00014 0.00014 1.17113 D10 0.62503 0.00001 0.00000 0.00010 0.00010 0.62514 D11 -3.10269 0.00000 0.00000 -0.00001 -0.00001 -3.10270 D12 -1.61600 0.00000 0.00000 0.00005 0.00005 -1.61595 D13 1.87361 0.00000 0.00000 0.00009 0.00009 1.87370 D14 -1.82502 0.00000 0.00000 -0.00018 -0.00018 -1.82521 D15 -0.07134 0.00000 0.00000 0.00014 0.00014 -0.07120 D16 -2.02934 0.00000 0.00000 -0.00013 -0.00013 -2.02948 D17 2.17587 0.00000 0.00000 -0.00014 -0.00014 2.17572 D18 0.15940 0.00000 0.00000 -0.00032 -0.00032 0.15908 D19 -2.02931 0.00000 0.00000 -0.00017 -0.00017 -2.02948 D20 2.17591 0.00000 0.00000 -0.00021 -0.00021 2.17570 D21 0.15940 0.00000 0.00000 -0.00032 -0.00032 0.15908 D22 -1.87365 0.00000 0.00000 0.00000 0.00000 -1.87365 D23 1.82515 0.00000 0.00000 0.00006 0.00006 1.82521 D24 0.07123 0.00000 0.00000 -0.00001 -0.00001 0.07122 D25 2.02939 0.00000 0.00000 0.00005 0.00005 2.02944 D26 -0.15917 0.00000 0.00000 0.00003 0.00003 -0.15914 D27 -2.17584 0.00000 0.00000 0.00009 0.00009 -2.17575 D28 2.02941 0.00000 0.00000 0.00002 0.00002 2.02943 D29 -0.15919 0.00000 0.00000 0.00005 0.00005 -0.15914 D30 -2.17584 0.00000 0.00000 0.00010 0.00010 -2.17574 D31 -1.17085 -0.00001 0.00000 -0.00022 -0.00022 -1.17107 D32 0.31569 0.00000 0.00000 -0.00005 -0.00005 0.31563 D33 2.87125 0.00000 0.00000 -0.00020 -0.00020 2.87105 D34 1.61607 -0.00001 0.00000 -0.00005 -0.00005 1.61602 D35 3.10261 0.00000 0.00000 0.00012 0.00012 3.10272 D36 -0.62502 0.00000 0.00000 -0.00003 -0.00003 -0.62504 D37 1.17090 0.00000 0.00000 0.00019 0.00019 1.17108 D38 -2.87105 0.00000 0.00000 -0.00003 -0.00003 -2.87108 D39 -0.31581 0.00000 0.00000 0.00030 0.00030 -0.31551 D40 -1.61603 0.00000 0.00000 0.00002 0.00002 -1.61601 D41 0.62521 0.00000 0.00000 -0.00020 -0.00020 0.62502 D42 -3.10273 0.00000 0.00000 0.00014 0.00014 -3.10259 D43 -0.07134 0.00000 0.00000 0.00015 0.00015 -0.07120 D44 1.87363 0.00000 0.00000 0.00001 0.00001 1.87364 D45 -1.82505 0.00000 0.00000 -0.00011 -0.00011 -1.82516 D46 0.07125 0.00000 0.00000 -0.00003 -0.00003 0.07122 D47 -1.87368 -0.00001 0.00000 0.00007 0.00007 -1.87361 D48 1.82531 -0.00001 0.00000 -0.00025 -0.00025 1.82506 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000383 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-1.320205D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,13) 2.3921 -DE/DX = 0.0 ! ! R7 R(5,11) 2.392 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,15) 2.3922 -DE/DX = 0.0 ! ! R11 R(7,14) 2.3921 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1905 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1896 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5014 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0062 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8817 -DE/DX = 0.0 ! ! A6 A(1,3,13) 90.5017 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8172 -DE/DX = 0.0 ! ! A8 A(4,3,13) 85.5343 -DE/DX = 0.0 ! ! A9 A(5,3,13) 122.6615 -DE/DX = 0.0 ! ! A10 A(3,5,11) 57.0638 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.8712 -DE/DX = 0.0 ! ! A12 A(1,6,8) 119.0056 -DE/DX = 0.0 ! ! A13 A(1,6,15) 90.5053 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8227 -DE/DX = 0.0 ! ! A15 A(7,6,15) 122.6623 -DE/DX = 0.0 ! ! A16 A(8,6,15) 85.5412 -DE/DX = 0.0 ! ! A17 A(6,7,14) 57.0612 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.1893 -DE/DX = 0.0 ! ! A19 A(10,9,14) 118.189 -DE/DX = 0.0 ! ! A20 A(11,9,14) 120.5021 -DE/DX = 0.0 ! ! A21 A(5,11,9) 90.504 -DE/DX = 0.0 ! ! A22 A(5,11,12) 85.534 -DE/DX = 0.0 ! ! A23 A(5,11,13) 122.6629 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.0058 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.8783 -DE/DX = 0.0 ! ! A26 A(12,11,13) 113.8192 -DE/DX = 0.0 ! ! A27 A(3,13,11) 57.0628 -DE/DX = 0.0 ! ! A28 A(7,14,9) 90.4992 -DE/DX = 0.0 ! ! A29 A(7,14,15) 122.6751 -DE/DX = 0.0 ! ! A30 A(7,14,16) 85.5448 -DE/DX = 0.0 ! ! A31 A(9,14,15) 118.8721 -DE/DX = 0.0 ! ! A32 A(9,14,16) 119.0039 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8175 -DE/DX = 0.0 ! ! A34 A(6,15,14) 57.054 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0797 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5054 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) -67.0916 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7621 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8122 -DE/DX = 0.0 ! ! D6 D(6,1,3,13) 92.5909 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.5055 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0885 -DE/DX = 0.0 ! ! D9 D(2,1,6,15) 67.0927 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8119 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7712 -DE/DX = 0.0 ! ! D12 D(3,1,6,15) -92.5899 -DE/DX = 0.0 ! ! D13 D(1,3,5,11) 107.35 -DE/DX = 0.0 ! ! D14 D(4,3,5,11) -104.566 -DE/DX = 0.0 ! ! D15 D(13,3,5,11) -4.0875 -DE/DX = 0.0 ! ! D16 D(1,3,13,11) -116.2727 -DE/DX = 0.0 ! ! D17 D(4,3,13,11) 124.6679 -DE/DX = 0.0 ! ! D18 D(5,3,13,11) 9.1328 -DE/DX = 0.0 ! ! D19 D(3,5,11,9) -116.2707 -DE/DX = 0.0 ! ! D20 D(3,5,11,12) 124.6705 -DE/DX = 0.0 ! ! D21 D(3,5,11,13) 9.1329 -DE/DX = 0.0 ! ! D22 D(1,6,7,14) -107.3524 -DE/DX = 0.0 ! ! D23 D(8,6,7,14) 104.5734 -DE/DX = 0.0 ! ! D24 D(15,6,7,14) 4.0814 -DE/DX = 0.0 ! ! D25 D(1,6,15,14) 116.2755 -DE/DX = 0.0 ! ! D26 D(7,6,15,14) -9.1198 -DE/DX = 0.0 ! ! D27 D(8,6,15,14) -124.6663 -DE/DX = 0.0 ! ! D28 D(6,7,14,9) 116.2766 -DE/DX = 0.0 ! ! D29 D(6,7,14,15) -9.1209 -DE/DX = 0.0 ! ! D30 D(6,7,14,16) -124.6665 -DE/DX = 0.0 ! ! D31 D(10,9,11,5) -67.0847 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0876 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.5105 -DE/DX = 0.0 ! ! D34 D(14,9,11,5) 92.594 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7663 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8108 -DE/DX = 0.0 ! ! D37 D(10,9,14,7) 67.0873 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4991 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0946 -DE/DX = 0.0 ! ! D40 D(11,9,14,7) -92.5914 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8221 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7734 -DE/DX = 0.0 ! ! D43 D(5,11,13,3) -4.0875 -DE/DX = 0.0 ! ! D44 D(9,11,13,3) 107.3513 -DE/DX = 0.0 ! ! D45 D(12,11,13,3) -104.5679 -DE/DX = 0.0 ! ! D46 D(7,14,15,6) 4.0824 -DE/DX = 0.0 ! ! D47 D(9,14,15,6) -107.3541 -DE/DX = 0.0 ! ! D48 D(16,14,15,6) 104.5826 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031451 -0.295034 0.305126 2 1 0 0.486234 -0.492594 1.259902 3 6 0 -0.092926 -1.347674 -0.592965 4 1 0 -0.015652 -2.356890 -0.227891 5 1 0 -0.756162 -1.239107 -1.430987 6 6 0 -0.016870 1.020412 -0.139184 7 1 0 -0.675644 1.270108 -0.950168 8 1 0 0.118245 1.816588 0.571887 9 6 0 1.577683 0.114072 -2.088625 10 1 0 1.122814 0.311620 -3.043366 11 6 0 1.626043 -1.201358 -1.644316 12 1 0 1.490854 -1.997537 -2.355365 13 1 0 2.284770 -1.451154 -0.833365 14 6 0 1.702055 1.166750 -1.190533 15 1 0 2.365488 1.058104 -0.352656 16 1 0 1.624923 2.175951 -1.555689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389276 2.121250 0.000000 4 H 2.130159 2.437420 1.075996 0.000000 5 H 2.127368 3.056421 1.074220 1.801453 0.000000 6 C 1.389297 2.121260 2.412371 3.378468 2.705685 7 H 2.127302 3.056385 2.705538 3.756646 2.556136 8 H 2.130174 2.437437 3.378465 4.251528 3.756775 9 C 2.878931 3.573784 2.676683 3.479468 2.776763 10 H 3.573723 4.423811 3.199335 4.042764 2.921484 11 C 2.676654 3.199374 2.020298 2.456965 2.392036 12 H 3.479452 4.042804 2.456977 2.631509 2.545344 13 H 2.776729 2.921529 2.392058 2.545368 3.106346 14 C 2.676700 3.199418 3.146644 4.036488 3.448013 15 H 2.776938 2.921746 3.448088 4.165042 4.023017 16 H 3.479591 4.042932 4.036555 5.000118 4.165061 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.075999 1.801541 0.000000 9 C 2.676634 2.776686 3.479488 0.000000 10 H 3.199302 2.921409 4.042788 1.075853 0.000000 11 C 3.146562 3.447862 4.036460 1.389282 2.121245 12 H 4.036422 4.164829 5.000040 2.130160 2.437417 13 H 3.447908 4.022805 4.164937 2.127341 3.056406 14 C 2.020260 2.392051 2.457003 1.389305 2.121263 15 H 2.392199 3.106517 2.545619 2.127304 3.056369 16 H 2.457079 2.545548 2.631691 2.130164 2.437422 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074226 1.801478 0.000000 14 C 2.412392 3.378483 2.705650 0.000000 15 H 2.705611 3.756696 2.556163 1.074237 0.000000 16 H 3.378473 4.251524 3.756733 1.076000 1.801474 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 -1.412449 0.000682 0.277625 2 1 0 -1.804241 0.000884 1.279600 3 6 0 -0.977576 -1.205712 -0.256777 4 1 0 -1.301732 -2.125129 0.198594 5 1 0 -0.823272 -1.277761 -1.317413 6 6 0 -0.976345 1.206659 -0.256772 7 1 0 -0.822013 1.278375 -1.317462 8 1 0 -1.299692 2.126399 0.198529 9 6 0 1.412429 -0.000691 -0.277631 10 1 0 1.804135 -0.000900 -1.279642 11 6 0 0.976356 -1.206651 0.256792 12 1 0 1.299636 -2.126392 -0.198546 13 1 0 0.822003 -1.278471 1.317441 14 6 0 0.977556 1.205741 0.256763 15 1 0 0.823482 1.277691 1.317456 16 1 0 1.301868 2.125132 -0.198558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906002 4.0341778 2.4717952 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03223 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33714 -0.28104 Alpha virt. eigenvalues -- 0.14412 0.20682 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34111 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53026 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57355 0.88001 0.88843 0.89372 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06955 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12130 1.14697 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28949 1.29575 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40632 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48853 1.61265 1.62741 1.67687 Alpha virt. eigenvalues -- 1.77721 1.95851 2.00065 2.28244 2.30817 Alpha virt. eigenvalues -- 2.75418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303768 0.407693 0.438485 -0.044482 -0.049711 0.438416 2 H 0.407693 0.468737 -0.042379 -0.002378 0.002274 -0.042380 3 C 0.438485 -0.042379 5.373229 0.387639 0.397084 -0.112848 4 H -0.044482 -0.002378 0.387639 0.471758 -0.024078 0.003386 5 H -0.049711 0.002274 0.397084 -0.024078 0.474372 0.000555 6 C 0.438416 -0.042380 -0.112848 0.003386 0.000555 5.373214 7 H -0.049729 0.002274 0.000556 -0.000042 0.001854 0.397082 8 H -0.044479 -0.002378 0.003385 -0.000062 -0.000042 0.387642 9 C -0.052683 0.000010 -0.055828 0.001084 -0.006391 -0.055838 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000217 11 C -0.055834 0.000217 0.093258 -0.010553 -0.021017 -0.018450 12 H 0.001084 -0.000016 -0.010553 -0.000293 -0.000564 0.000187 13 H -0.006390 0.000398 -0.021015 -0.000564 0.000960 0.000461 14 C -0.055826 0.000217 -0.018447 0.000187 0.000461 0.093342 15 H -0.006387 0.000398 0.000461 -0.000011 -0.000005 -0.021010 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010553 7 8 9 10 11 12 1 C -0.049729 -0.044479 -0.052683 0.000010 -0.055834 0.001084 2 H 0.002274 -0.002378 0.000010 0.000004 0.000217 -0.000016 3 C 0.000556 0.003385 -0.055828 0.000217 0.093258 -0.010553 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010553 -0.000293 5 H 0.001854 -0.000042 -0.006391 0.000398 -0.021017 -0.000564 6 C 0.397082 0.387642 -0.055838 0.000217 -0.018450 0.000187 7 H 0.474398 -0.024069 -0.006391 0.000398 0.000461 -0.000011 8 H -0.024069 0.471745 0.001084 -0.000016 0.000187 0.000000 9 C -0.006391 0.001084 5.303767 0.407692 0.438482 -0.044482 10 H 0.000398 -0.000016 0.407692 0.468751 -0.042384 -0.002378 11 C 0.000461 0.000187 0.438482 -0.042384 5.373250 0.387640 12 H -0.000011 0.000000 -0.044482 -0.002378 0.387640 0.471756 13 H -0.000005 -0.000011 -0.049716 0.002274 0.397083 -0.024075 14 C -0.021020 -0.010556 0.438422 -0.042383 -0.112845 0.003385 15 H 0.000960 -0.000563 -0.049725 0.002274 0.000554 -0.000042 16 H -0.000563 -0.000292 -0.044481 -0.002379 0.003386 -0.000062 13 14 15 16 1 C -0.006390 -0.055826 -0.006387 0.001084 2 H 0.000398 0.000217 0.000398 -0.000016 3 C -0.021015 -0.018447 0.000461 0.000187 4 H -0.000564 0.000187 -0.000011 0.000000 5 H 0.000960 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093342 -0.021010 -0.010553 7 H -0.000005 -0.021020 0.000960 -0.000563 8 H -0.000011 -0.010556 -0.000563 -0.000292 9 C -0.049716 0.438422 -0.049725 -0.044481 10 H 0.002274 -0.042383 0.002274 -0.002379 11 C 0.397083 -0.112845 0.000554 0.003386 12 H -0.024075 0.003385 -0.000042 -0.000062 13 H 0.474378 0.000555 0.001854 -0.000042 14 C 0.000555 5.373218 0.397077 0.387640 15 H 0.001854 0.397077 0.474399 -0.024077 16 H -0.000042 0.387640 -0.024077 0.471764 Mulliken charges: 1 1 C -0.225017 2 H 0.207327 3 C -0.433429 4 H 0.218424 5 H 0.223860 6 C -0.433424 7 H 0.223847 8 H 0.218425 9 C -0.225006 10 H 0.207320 11 C -0.433435 12 H 0.218424 13 H 0.223856 14 C -0.433428 15 H 0.223842 16 H 0.218416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017691 3 C 0.008854 6 C 0.008848 9 C -0.017686 11 C 0.008844 14 C 0.008831 Electronic spatial extent (au): = 569.8631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3767 YY= -35.6416 ZZ= -36.8766 XY= 0.0046 XZ= -2.0259 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4118 YY= 3.3234 ZZ= 2.0884 XY= 0.0046 XZ= -2.0259 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0016 ZZZ= 0.0000 XYY= 0.0004 XXY= 0.0016 XXZ= 0.0009 XZZ= 0.0003 YZZ= -0.0006 YYZ= 0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6085 YYYY= -308.2269 ZZZZ= -86.4963 XXXY= 0.0310 XXXZ= -13.2356 YYYX= 0.0096 YYYZ= 0.0074 ZZZX= -2.6558 ZZZY= 0.0021 XXYY= -111.4773 XXZZ= -73.4588 YYZZ= -68.8259 XXYZ= 0.0033 YYXZ= -4.0266 ZZXY= 0.0017 N-N= 2.317632794375D+02 E-N=-1.001867313544D+03 KE= 2.312267576832D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RHF|3-21G|C6H10|STM13|13-Oct-2015|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,0.0314505266,-0.2950339796,0 .3051260308|H,0.4862340751,-0.4925942172,1.2599018444|C,-0.0929263698, -1.3476740031,-0.592964925|H,-0.0156518631,-2.356890306,-0.2278913905| H,-0.7561621075,-1.2391065091,-1.4309865533|C,-0.0168695858,1.02041244 69,-0.1391844887|H,-0.6756440494,1.2701082809,-0.9501677708|H,0.118245 4715,1.8165876378,0.5718868187|C,1.5776825159,0.114071647,-2.088624925 1|H,1.1228137786,0.3116197434,-3.0433655629|C,1.626043431,-1.201358498 8,-1.6443164813|H,1.4908541411,-1.9975370207,-2.3553647648|H,2.2847702 989,-1.4511537876,-0.8333648422|C,1.7020547032,1.1667495512,-1.1905330 107|H,2.3654875499,1.0581035183,-0.3526560271|H,1.6249229437,2.1759512 665,-1.5556888113||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193225| RMSD=6.802e-009|RMSF=9.576e-006|Dipole=0.0000166,-0.0000711,-0.0000226 |Quadrupole=-2.6009805,2.4165362,0.1844443,-0.3801611,2.834889,0.34715 16|PG=C01 [X(C6H10)]||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 13:43:59 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-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; 10/13=10,15=4/2; 11/6=3,8=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: "L:\GaussView\Chair and Boat TS\chair_ts_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0314505266,-0.2950339796,0.3051260308 H,0,0.4862340751,-0.4925942172,1.2599018444 C,0,-0.0929263698,-1.3476740031,-0.592964925 H,0,-0.0156518631,-2.356890306,-0.2278913905 H,0,-0.7561621075,-1.2391065091,-1.4309865533 C,0,-0.0168695858,1.0204124469,-0.1391844887 H,0,-0.6756440494,1.2701082809,-0.9501677708 H,0,0.1182454715,1.8165876378,0.5718868187 C,0,1.5776825159,0.114071647,-2.0886249251 H,0,1.1228137786,0.3116197434,-3.0433655629 C,0,1.626043431,-1.2013584988,-1.6443164813 H,0,1.4908541411,-1.9975370207,-2.3553647648 H,0,2.2847702989,-1.4511537876,-0.8333648422 C,0,1.7020547032,1.1667495512,-1.1905330107 H,0,2.3654875499,1.0581035183,-0.3526560271 H,0,1.6249229437,2.1759512665,-1.5556888113 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.3921 calculate D2E/DX2 analytically ! ! R7 R(5,11) 2.392 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,15) 2.3922 calculate D2E/DX2 analytically ! ! R11 R(7,14) 2.3921 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1905 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1896 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5014 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0062 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8817 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 90.5017 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8172 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 85.5343 calculate D2E/DX2 analytically ! ! A9 A(5,3,13) 122.6615 calculate D2E/DX2 analytically ! ! A10 A(3,5,11) 57.0638 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 118.8712 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 119.0056 calculate D2E/DX2 analytically ! ! A13 A(1,6,15) 90.5053 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8227 calculate D2E/DX2 analytically ! ! A15 A(7,6,15) 122.6623 calculate D2E/DX2 analytically ! ! A16 A(8,6,15) 85.5412 calculate D2E/DX2 analytically ! ! A17 A(6,7,14) 57.0612 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 118.1893 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 118.189 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 120.5021 calculate D2E/DX2 analytically ! ! A21 A(5,11,9) 90.504 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 85.534 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 122.6629 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 119.0058 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 118.8783 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 113.8192 calculate D2E/DX2 analytically ! ! A27 A(3,13,11) 57.0628 calculate D2E/DX2 analytically ! ! A28 A(7,14,9) 90.4992 calculate D2E/DX2 analytically ! ! A29 A(7,14,15) 122.6751 calculate D2E/DX2 analytically ! ! A30 A(7,14,16) 85.5448 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 118.8721 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 119.0039 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.8175 calculate D2E/DX2 analytically ! ! A34 A(6,15,14) 57.054 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0797 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5054 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) -67.0916 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7621 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8122 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,13) 92.5909 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.5055 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0885 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,15) 67.0927 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.8119 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7712 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,15) -92.5899 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,11) 107.35 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,11) -104.566 calculate D2E/DX2 analytically ! ! D15 D(13,3,5,11) -4.0875 calculate D2E/DX2 analytically ! ! D16 D(1,3,13,11) -116.2727 calculate D2E/DX2 analytically ! ! D17 D(4,3,13,11) 124.6679 calculate D2E/DX2 analytically ! ! D18 D(5,3,13,11) 9.1328 calculate D2E/DX2 analytically ! ! D19 D(3,5,11,9) -116.2707 calculate D2E/DX2 analytically ! ! D20 D(3,5,11,12) 124.6705 calculate D2E/DX2 analytically ! ! D21 D(3,5,11,13) 9.1329 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,14) -107.3524 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,14) 104.5734 calculate D2E/DX2 analytically ! ! D24 D(15,6,7,14) 4.0814 calculate D2E/DX2 analytically ! ! D25 D(1,6,15,14) 116.2755 calculate D2E/DX2 analytically ! ! D26 D(7,6,15,14) -9.1198 calculate D2E/DX2 analytically ! ! D27 D(8,6,15,14) -124.6663 calculate D2E/DX2 analytically ! ! D28 D(6,7,14,9) 116.2766 calculate D2E/DX2 analytically ! ! D29 D(6,7,14,15) -9.1209 calculate D2E/DX2 analytically ! ! D30 D(6,7,14,16) -124.6665 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,5) -67.0847 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0876 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.5105 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,5) 92.594 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7663 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8108 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,7) 67.0873 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.4991 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0946 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,7) -92.5914 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8221 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7734 calculate D2E/DX2 analytically ! ! D43 D(5,11,13,3) -4.0875 calculate D2E/DX2 analytically ! ! D44 D(9,11,13,3) 107.3513 calculate D2E/DX2 analytically ! ! D45 D(12,11,13,3) -104.5679 calculate D2E/DX2 analytically ! ! D46 D(7,14,15,6) 4.0824 calculate D2E/DX2 analytically ! ! D47 D(9,14,15,6) -107.3541 calculate D2E/DX2 analytically ! ! D48 D(16,14,15,6) 104.5826 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031451 -0.295034 0.305126 2 1 0 0.486234 -0.492594 1.259902 3 6 0 -0.092926 -1.347674 -0.592965 4 1 0 -0.015652 -2.356890 -0.227891 5 1 0 -0.756162 -1.239107 -1.430987 6 6 0 -0.016870 1.020412 -0.139184 7 1 0 -0.675644 1.270108 -0.950168 8 1 0 0.118245 1.816588 0.571887 9 6 0 1.577683 0.114072 -2.088625 10 1 0 1.122814 0.311620 -3.043366 11 6 0 1.626043 -1.201358 -1.644316 12 1 0 1.490854 -1.997537 -2.355365 13 1 0 2.284770 -1.451154 -0.833365 14 6 0 1.702055 1.166750 -1.190533 15 1 0 2.365488 1.058104 -0.352656 16 1 0 1.624923 2.175951 -1.555689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389276 2.121250 0.000000 4 H 2.130159 2.437420 1.075996 0.000000 5 H 2.127368 3.056421 1.074220 1.801453 0.000000 6 C 1.389297 2.121260 2.412371 3.378468 2.705685 7 H 2.127302 3.056385 2.705538 3.756646 2.556136 8 H 2.130174 2.437437 3.378465 4.251528 3.756775 9 C 2.878931 3.573784 2.676683 3.479468 2.776763 10 H 3.573723 4.423811 3.199335 4.042764 2.921484 11 C 2.676654 3.199374 2.020298 2.456965 2.392036 12 H 3.479452 4.042804 2.456977 2.631509 2.545344 13 H 2.776729 2.921529 2.392058 2.545368 3.106346 14 C 2.676700 3.199418 3.146644 4.036488 3.448013 15 H 2.776938 2.921746 3.448088 4.165042 4.023017 16 H 3.479591 4.042932 4.036555 5.000118 4.165061 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.075999 1.801541 0.000000 9 C 2.676634 2.776686 3.479488 0.000000 10 H 3.199302 2.921409 4.042788 1.075853 0.000000 11 C 3.146562 3.447862 4.036460 1.389282 2.121245 12 H 4.036422 4.164829 5.000040 2.130160 2.437417 13 H 3.447908 4.022805 4.164937 2.127341 3.056406 14 C 2.020260 2.392051 2.457003 1.389305 2.121263 15 H 2.392199 3.106517 2.545619 2.127304 3.056369 16 H 2.457079 2.545548 2.631691 2.130164 2.437422 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074226 1.801478 0.000000 14 C 2.412392 3.378483 2.705650 0.000000 15 H 2.705611 3.756696 2.556163 1.074237 0.000000 16 H 3.378473 4.251524 3.756733 1.076000 1.801474 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 -1.412449 0.000682 0.277625 2 1 0 -1.804241 0.000884 1.279600 3 6 0 -0.977576 -1.205712 -0.256777 4 1 0 -1.301732 -2.125129 0.198594 5 1 0 -0.823272 -1.277761 -1.317413 6 6 0 -0.976345 1.206659 -0.256772 7 1 0 -0.822013 1.278375 -1.317462 8 1 0 -1.299692 2.126399 0.198529 9 6 0 1.412429 -0.000691 -0.277631 10 1 0 1.804135 -0.000900 -1.279642 11 6 0 0.976356 -1.206651 0.256792 12 1 0 1.299636 -2.126392 -0.198546 13 1 0 0.822003 -1.278471 1.317441 14 6 0 0.977556 1.205741 0.256763 15 1 0 0.823482 1.277691 1.317456 16 1 0 1.301868 2.125132 -0.198558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906002 4.0341778 2.4717952 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7632794375 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_opt.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=4724635. 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(RHF) = -231.619322463 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.12D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.71D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.25D-10 5.50D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.67D-11 1.35D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.86D-12 4.17D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.62D-14 7.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 30 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03223 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33714 -0.28104 Alpha virt. eigenvalues -- 0.14412 0.20682 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34111 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53026 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57355 0.88001 0.88843 0.89372 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06955 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12130 1.14697 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28949 1.29575 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40632 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48853 1.61265 1.62741 1.67687 Alpha virt. eigenvalues -- 1.77721 1.95851 2.00065 2.28244 2.30817 Alpha virt. eigenvalues -- 2.75418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303768 0.407693 0.438485 -0.044482 -0.049711 0.438416 2 H 0.407693 0.468737 -0.042379 -0.002378 0.002274 -0.042380 3 C 0.438485 -0.042379 5.373229 0.387639 0.397084 -0.112848 4 H -0.044482 -0.002378 0.387639 0.471758 -0.024078 0.003386 5 H -0.049711 0.002274 0.397084 -0.024078 0.474372 0.000555 6 C 0.438416 -0.042380 -0.112848 0.003386 0.000555 5.373214 7 H -0.049729 0.002274 0.000556 -0.000042 0.001854 0.397082 8 H -0.044479 -0.002378 0.003385 -0.000062 -0.000042 0.387642 9 C -0.052683 0.000010 -0.055828 0.001084 -0.006391 -0.055838 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000217 11 C -0.055834 0.000217 0.093258 -0.010553 -0.021017 -0.018450 12 H 0.001084 -0.000016 -0.010553 -0.000293 -0.000564 0.000187 13 H -0.006390 0.000398 -0.021015 -0.000564 0.000960 0.000461 14 C -0.055826 0.000217 -0.018447 0.000187 0.000461 0.093342 15 H -0.006387 0.000398 0.000461 -0.000011 -0.000005 -0.021010 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010553 7 8 9 10 11 12 1 C -0.049729 -0.044479 -0.052683 0.000010 -0.055834 0.001084 2 H 0.002274 -0.002378 0.000010 0.000004 0.000217 -0.000016 3 C 0.000556 0.003385 -0.055828 0.000217 0.093258 -0.010553 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010553 -0.000293 5 H 0.001854 -0.000042 -0.006391 0.000398 -0.021017 -0.000564 6 C 0.397082 0.387642 -0.055838 0.000217 -0.018450 0.000187 7 H 0.474398 -0.024069 -0.006391 0.000398 0.000461 -0.000011 8 H -0.024069 0.471745 0.001084 -0.000016 0.000187 0.000000 9 C -0.006391 0.001084 5.303767 0.407692 0.438482 -0.044482 10 H 0.000398 -0.000016 0.407692 0.468751 -0.042384 -0.002378 11 C 0.000461 0.000187 0.438482 -0.042384 5.373250 0.387640 12 H -0.000011 0.000000 -0.044482 -0.002378 0.387640 0.471756 13 H -0.000005 -0.000011 -0.049716 0.002274 0.397083 -0.024075 14 C -0.021020 -0.010556 0.438422 -0.042383 -0.112845 0.003385 15 H 0.000960 -0.000563 -0.049725 0.002274 0.000554 -0.000042 16 H -0.000563 -0.000292 -0.044481 -0.002379 0.003386 -0.000062 13 14 15 16 1 C -0.006390 -0.055826 -0.006387 0.001084 2 H 0.000398 0.000217 0.000398 -0.000016 3 C -0.021015 -0.018447 0.000461 0.000187 4 H -0.000564 0.000187 -0.000011 0.000000 5 H 0.000960 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093342 -0.021010 -0.010553 7 H -0.000005 -0.021020 0.000960 -0.000563 8 H -0.000011 -0.010556 -0.000563 -0.000292 9 C -0.049716 0.438422 -0.049725 -0.044481 10 H 0.002274 -0.042383 0.002274 -0.002379 11 C 0.397083 -0.112845 0.000554 0.003386 12 H -0.024075 0.003385 -0.000042 -0.000062 13 H 0.474378 0.000555 0.001854 -0.000042 14 C 0.000555 5.373218 0.397077 0.387640 15 H 0.001854 0.397077 0.474399 -0.024077 16 H -0.000042 0.387640 -0.024077 0.471764 Mulliken charges: 1 1 C -0.225017 2 H 0.207327 3 C -0.433429 4 H 0.218424 5 H 0.223860 6 C -0.433424 7 H 0.223847 8 H 0.218425 9 C -0.225006 10 H 0.207320 11 C -0.433435 12 H 0.218424 13 H 0.223856 14 C -0.433428 15 H 0.223842 16 H 0.218416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017691 3 C 0.008854 6 C 0.008848 9 C -0.017686 11 C 0.008844 14 C 0.008830 APT charges: 1 1 C -0.212521 2 H 0.027456 3 C 0.084218 4 H 0.018042 5 H -0.009709 6 C 0.084216 7 H -0.009725 8 H 0.018040 9 C -0.212515 10 H 0.027450 11 C 0.084184 12 H 0.018047 13 H -0.009710 14 C 0.084236 15 H -0.009733 16 H 0.018022 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185065 3 C 0.092551 6 C 0.092531 9 C -0.185064 11 C 0.092521 14 C 0.092526 Electronic spatial extent (au): = 569.8631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3767 YY= -35.6416 ZZ= -36.8766 XY= 0.0046 XZ= -2.0259 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4118 YY= 3.3234 ZZ= 2.0884 XY= 0.0046 XZ= -2.0259 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0016 ZZZ= 0.0000 XYY= 0.0004 XXY= 0.0016 XXZ= 0.0009 XZZ= 0.0003 YZZ= -0.0006 YYZ= 0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6085 YYYY= -308.2269 ZZZZ= -86.4963 XXXY= 0.0310 XXXZ= -13.2356 YYYX= 0.0096 YYYZ= 0.0074 ZZZX= -2.6558 ZZZY= 0.0021 XXYY= -111.4773 XXZZ= -73.4588 YYZZ= -68.8259 XXYZ= 0.0033 YYXZ= -4.0266 ZZXY= 0.0017 N-N= 2.317632794375D+02 E-N=-1.001867313725D+03 KE= 2.312267577444D+02 Exact polarizability: 64.160 0.005 70.938 -5.806 0.003 49.763 Approx polarizability: 63.871 0.004 69.187 -7.401 0.004 45.877 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 --- -817.9677 -2.7931 -0.7229 -0.0001 0.0008 0.0009 Low frequencies --- 3.5160 209.5708 396.1002 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0510334 2.5571422 0.4528694 Diagonal vibrational hyperpolarizability: -0.0050852 0.0104156 0.0003487 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 -- -817.9677 209.5708 396.1002 Red. masses -- 9.8851 2.2189 6.7656 Frc consts -- 3.8968 0.0574 0.6254 IR Inten -- 5.8696 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.8954 Depolar (P) -- 0.2652 0.7009 0.3845 Depolar (U) -- 0.4192 0.8241 0.5554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 13 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 16 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.2419 422.0333 497.0742 Red. masses -- 4.3765 1.9980 1.8038 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0000 6.3568 0.0000 Raman Activ -- 17.2126 0.0001 3.8784 Depolar (P) -- 0.7500 0.7492 0.5423 Depolar (U) -- 0.8571 0.8566 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.1234 574.8809 876.2071 Red. masses -- 1.5774 2.6373 1.6033 Frc consts -- 0.2592 0.5135 0.7252 IR Inten -- 1.2918 0.0000 171.9531 Raman Activ -- 0.0000 36.2255 0.0006 Depolar (P) -- 0.6879 0.7495 0.7183 Depolar (U) -- 0.8151 0.8568 0.8360 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.12 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 10 11 12 A A A Frequencies -- 876.6755 905.3065 909.6975 Red. masses -- 1.3914 1.1816 1.1448 Frc consts -- 0.6300 0.5706 0.5582 IR Inten -- 0.0102 30.2088 0.0001 Raman Activ -- 9.7496 0.0000 0.7406 Depolar (P) -- 0.7221 0.5897 0.7500 Depolar (U) -- 0.8386 0.7419 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 4 1 0.31 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.25 5 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 6 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 8 1 0.31 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 9 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.41 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 12 1 -0.30 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.26 13 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 14 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 15 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 16 1 -0.30 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1986 1087.1168 1097.1225 Red. masses -- 1.2973 1.9473 1.2734 Frc consts -- 0.7940 1.3559 0.9031 IR Inten -- 3.4729 0.0000 38.3544 Raman Activ -- 0.0000 36.4735 0.0000 Depolar (P) -- 0.3747 0.1282 0.3342 Depolar (U) -- 0.5452 0.2272 0.5010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 4 1 0.01 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 5 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 6 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 7 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 8 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4519 1135.3242 1137.3783 Red. masses -- 1.0524 1.7026 1.0262 Frc consts -- 0.7604 1.2930 0.7821 IR Inten -- 0.0000 4.3048 2.7788 Raman Activ -- 3.5597 0.0000 0.0000 Depolar (P) -- 0.7500 0.2772 0.3746 Depolar (U) -- 0.8571 0.4340 0.5451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 4 1 -0.26 0.16 0.10 0.31 -0.27 -0.10 -0.24 0.12 0.05 5 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 7 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 8 1 0.26 0.16 -0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 16 1 0.26 -0.16 -0.10 0.31 -0.27 -0.10 -0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.9579 1222.0211 1247.4257 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0052 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9929 12.6228 7.7106 Depolar (P) -- 0.6650 0.0865 0.7500 Depolar (U) -- 0.7988 0.1593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 5 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 6 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 7 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 13 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 15 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.07 0.09 22 23 24 A A A Frequencies -- 1267.2079 1367.8218 1391.5036 Red. masses -- 1.3421 1.4595 1.8717 Frc consts -- 1.2698 1.6089 2.1353 IR Inten -- 6.2134 2.9407 0.0000 Raman Activ -- 0.0000 0.0000 23.8903 Depolar (P) -- 0.6756 0.0537 0.2109 Depolar (U) -- 0.8064 0.1019 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.40 0.08 0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 8 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 16 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8573 1414.3776 1575.2069 Red. masses -- 1.3656 1.9618 1.4007 Frc consts -- 1.6038 2.3123 2.0477 IR Inten -- 0.0000 1.1714 4.9037 Raman Activ -- 26.1120 0.0000 0.0000 Depolar (P) -- 0.7500 0.7305 0.2230 Depolar (U) -- 0.8571 0.8443 0.3647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9476 1677.6844 1679.4332 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8906 2.3747 2.0325 IR Inten -- 0.0000 0.1992 11.5274 Raman Activ -- 18.2994 0.0001 0.0000 Depolar (P) -- 0.7500 0.7402 0.7500 Depolar (U) -- 0.8571 0.8507 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 4 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 5 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 6 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 7 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 8 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 16 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6813 1731.9298 3299.1708 Red. masses -- 1.2185 2.5159 1.0604 Frc consts -- 2.0279 4.4463 6.8005 IR Inten -- 0.0000 0.0000 18.7957 Raman Activ -- 18.7587 3.3199 0.4926 Depolar (P) -- 0.7470 0.7500 0.7485 Depolar (U) -- 0.8552 0.8571 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 -0.26 3 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 0.03 0.01 4 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.10 -0.29 0.15 5 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.22 6 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.01 -0.03 0.01 7 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.05 0.01 -0.29 8 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.12 0.35 0.18 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.10 0.29 0.15 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.04 0.01 -0.22 14 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.01 0.03 0.01 15 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.05 -0.01 -0.28 16 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.12 -0.35 0.18 34 35 36 A A A Frequencies -- 3299.6784 3303.9752 3306.0457 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8395 6.8074 IR Inten -- 0.1879 0.0224 42.1578 Raman Activ -- 48.2717 148.8901 0.0698 Depolar (P) -- 0.7499 0.2693 0.4193 Depolar (U) -- 0.8571 0.4243 0.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 0.03 -0.14 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 0.12 0.35 -0.18 0.10 0.29 -0.15 -0.11 -0.32 0.17 5 1 -0.06 0.01 0.34 -0.04 0.01 0.22 0.06 -0.02 -0.34 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.05 0.01 -0.30 -0.04 -0.01 0.24 -0.05 -0.01 0.33 8 1 -0.10 0.29 0.15 0.10 -0.30 -0.15 0.11 -0.30 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 0.03 0.14 0.00 -0.36 0.00 0.00 0.01 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 0.12 -0.35 -0.18 -0.10 0.29 0.15 0.11 -0.32 -0.17 13 1 -0.06 -0.01 0.34 0.04 0.01 -0.22 -0.06 -0.02 0.34 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.05 -0.01 -0.29 0.04 -0.01 -0.24 0.05 -0.02 -0.33 16 1 -0.10 -0.28 0.15 -0.11 -0.30 0.16 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.8800 3319.4669 3372.5016 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4693 IR Inten -- 26.5868 0.0007 6.2137 Raman Activ -- 0.0010 320.2489 0.0199 Depolar (P) -- 0.2785 0.1412 0.5713 Depolar (U) -- 0.4357 0.2475 0.7272 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 4 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 5 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 0.04 0.01 -0.21 0.04 0.01 -0.26 0.06 0.03 -0.37 8 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.30 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 13 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 -0.06 0.03 0.36 16 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.1281 3378.5001 3383.0159 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4889 7.4995 IR Inten -- 0.0013 0.0103 43.2882 Raman Activ -- 124.5338 93.2870 0.0230 Depolar (P) -- 0.6446 0.7493 0.7488 Depolar (U) -- 0.7839 0.8567 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 4 1 0.09 0.27 -0.13 0.10 0.29 -0.14 -0.09 -0.27 0.13 5 1 0.05 -0.03 -0.33 0.06 -0.03 -0.39 -0.06 0.03 0.37 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.06 0.03 -0.37 -0.05 -0.02 0.35 -0.05 -0.03 0.36 8 1 0.10 -0.30 -0.15 -0.09 0.26 0.12 -0.09 0.26 0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 -0.01 0.00 0.01 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.10 0.30 0.15 0.09 -0.25 -0.12 -0.09 0.27 0.13 13 1 -0.06 -0.03 0.38 0.05 0.02 -0.34 -0.06 -0.03 0.37 14 6 0.01 0.02 -0.04 0.01 0.02 -0.05 0.01 0.02 -0.04 15 1 -0.05 0.03 0.31 -0.06 0.03 0.40 -0.06 0.03 0.36 16 1 -0.09 -0.26 0.12 -0.10 -0.30 0.14 -0.09 -0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13839 447.36283 730.13381 X 0.99990 0.00032 -0.01383 Y -0.00032 1.00000 0.00001 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19361 0.11863 Rotational constants (GHZ): 4.59060 4.03418 2.47180 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.6 (Joules/Mol) 95.77262 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.53 569.90 603.19 607.21 715.18 (Kelvin) 759.85 827.12 1260.66 1261.34 1302.53 1308.85 1466.40 1564.12 1578.51 1593.37 1633.48 1636.43 1676.11 1758.21 1794.77 1823.23 1967.99 2002.06 2031.35 2034.97 2266.37 2310.60 2413.81 2416.33 2418.12 2491.86 4746.76 4747.50 4753.68 4756.66 4772.24 4775.97 4852.27 4860.37 4860.90 4867.40 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.848 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812644D-57 -57.090100 -131.454813 Total V=0 0.129311D+14 13.111634 30.190653 Vib (Bot) 0.216747D-69 -69.664048 -160.407397 Vib (Bot) 1 0.947892D+00 -0.023241 -0.053515 Vib (Bot) 2 0.451259D+00 -0.345574 -0.795714 Vib (Bot) 3 0.419069D+00 -0.377715 -0.869721 Vib (Bot) 4 0.415408D+00 -0.381525 -0.878493 Vib (Bot) 5 0.331499D+00 -0.479518 -1.104132 Vib (Bot) 6 0.303354D+00 -0.518050 -1.192855 Vib (Bot) 7 0.266425D+00 -0.574425 -1.322662 Vib (V=0) 0.344895D+01 0.537687 1.238069 Vib (V=0) 1 0.157168D+01 0.196364 0.452145 Vib (V=0) 2 0.117352D+01 0.069492 0.160011 Vib (V=0) 3 0.115239D+01 0.061601 0.141842 Vib (V=0) 4 0.115005D+01 0.060716 0.139805 Vib (V=0) 5 0.109991D+01 0.041357 0.095228 Vib (V=0) 6 0.108483D+01 0.035361 0.081421 Vib (V=0) 7 0.106655D+01 0.027982 0.064432 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128277D+06 5.108150 11.761951 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003270 -0.000001288 -0.000012179 2 1 -0.000005851 -0.000002154 0.000001599 3 6 0.000004682 0.000000576 0.000026600 4 1 -0.000004408 0.000001715 0.000001651 5 1 -0.000019128 0.000010839 -0.000000150 6 6 0.000001263 -0.000006987 -0.000013682 7 1 -0.000002576 0.000004261 0.000018970 8 1 -0.000005985 -0.000000633 -0.000006700 9 6 -0.000000893 -0.000010614 0.000012290 10 1 0.000008516 -0.000000760 -0.000002497 11 6 0.000006849 0.000021055 -0.000023642 12 1 0.000003382 0.000000352 0.000001271 13 1 0.000016068 0.000003667 0.000000310 14 6 0.000004410 -0.000016824 -0.000013740 15 1 0.000001957 -0.000000224 0.000004319 16 1 -0.000005017 -0.000002982 0.000005581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026600 RMS 0.000009575 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025605 RMS 0.000005535 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 --- -0.07966 0.00592 0.01025 0.01361 0.01615 Eigenvalues --- 0.01961 0.02028 0.02071 0.02663 0.02905 Eigenvalues --- 0.02912 0.03366 0.03817 0.04005 0.04202 Eigenvalues --- 0.05506 0.06536 0.07953 0.08048 0.08831 Eigenvalues --- 0.09568 0.10210 0.10502 0.10655 0.13932 Eigenvalues --- 0.14609 0.14834 0.21323 0.29660 0.30034 Eigenvalues --- 0.32453 0.38575 0.39001 0.39065 0.39251 Eigenvalues --- 0.39319 0.39465 0.39685 0.41968 0.44290 Eigenvalues --- 0.51341 0.54450 Eigenvectors required to have negative eigenvalues: R10 R11 R6 R7 A29 1 -0.22813 -0.22809 0.22808 0.22807 0.17241 A15 A23 A9 A17 A34 1 0.17240 -0.17239 -0.17239 -0.17132 -0.17130 Angle between quadratic step and forces= 60.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008929 RMS(Int)= 0.00000001 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 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62535 -0.00002 0.00000 -0.00001 -0.00001 2.62534 R3 2.62539 -0.00001 0.00000 -0.00005 -0.00005 2.62534 R4 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R5 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R6 4.52033 0.00001 0.00000 0.00037 0.00037 4.52070 R7 4.52029 0.00002 0.00000 0.00041 0.00041 4.52070 R8 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R9 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R10 4.52060 0.00000 0.00000 0.00010 0.00010 4.52070 R11 4.52032 0.00000 0.00000 0.00038 0.00038 4.52070 R12 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R13 2.62536 -0.00003 0.00000 -0.00003 -0.00003 2.62534 R14 2.62541 -0.00001 0.00000 -0.00007 -0.00007 2.62534 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R17 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R18 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A2 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A3 2.10315 0.00000 0.00000 0.00000 0.00000 2.10314 A4 2.07705 0.00000 0.00000 0.00003 0.00003 2.07707 A5 2.07488 -0.00001 0.00000 -0.00013 -0.00013 2.07474 A6 1.57955 0.00000 0.00000 -0.00002 -0.00002 1.57954 A7 1.98649 0.00000 0.00000 0.00003 0.00003 1.98651 A8 1.49286 0.00000 0.00000 0.00012 0.00012 1.49297 A9 2.14085 0.00000 0.00000 0.00007 0.00007 2.14092 A10 0.99595 0.00000 0.00000 -0.00005 -0.00005 0.99590 A11 2.07469 0.00001 0.00000 0.00005 0.00005 2.07474 A12 2.07704 0.00000 0.00000 0.00004 0.00004 2.07707 A13 1.57962 -0.00001 0.00000 -0.00008 -0.00008 1.57954 A14 1.98658 -0.00001 0.00000 -0.00007 -0.00007 1.98651 A15 2.14086 0.00000 0.00000 0.00006 0.00006 2.14092 A16 1.49298 0.00000 0.00000 0.00000 0.00000 1.49297 A17 0.99591 0.00000 0.00000 -0.00001 -0.00001 0.99590 A18 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A19 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A20 2.10316 0.00000 0.00000 -0.00002 -0.00002 2.10314 A21 1.57959 0.00000 0.00000 -0.00006 -0.00006 1.57954 A22 1.49285 0.00001 0.00000 0.00012 0.00012 1.49297 A23 2.14087 0.00000 0.00000 0.00005 0.00005 2.14092 A24 2.07704 0.00000 0.00000 0.00003 0.00003 2.07707 A25 2.07482 0.00000 0.00000 -0.00007 -0.00007 2.07474 A26 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A27 0.99593 0.00001 0.00000 -0.00004 -0.00004 0.99590 A28 1.57951 0.00000 0.00000 0.00003 0.00003 1.57954 A29 2.14108 0.00000 0.00000 -0.00017 -0.00017 2.14092 A30 1.49304 0.00000 0.00000 -0.00006 -0.00006 1.49297 A31 2.07471 0.00000 0.00000 0.00004 0.00004 2.07474 A32 2.07701 0.00000 0.00000 0.00006 0.00006 2.07707 A33 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A34 0.99578 0.00000 0.00000 0.00012 0.00012 0.99590 D1 0.31555 0.00000 0.00000 0.00001 0.00001 0.31556 D2 2.87116 0.00000 0.00000 -0.00013 -0.00013 2.87103 D3 -1.17097 -0.00001 0.00000 -0.00011 -0.00011 -1.17108 D4 3.10253 0.00000 0.00000 0.00015 0.00015 3.10268 D5 -0.62504 0.00000 0.00000 0.00001 0.00001 -0.62503 D6 1.61602 -0.00001 0.00000 0.00002 0.00002 1.61604 D7 -2.87116 0.00000 0.00000 0.00013 0.00013 -2.87103 D8 -0.31570 0.00000 0.00000 0.00014 0.00014 -0.31556 D9 1.17099 0.00000 0.00000 0.00009 0.00009 1.17108 D10 0.62503 0.00001 0.00000 0.00000 0.00000 0.62503 D11 -3.10269 0.00000 0.00000 0.00001 0.00001 -3.10268 D12 -1.61600 0.00000 0.00000 -0.00004 -0.00004 -1.61604 D13 1.87361 0.00000 0.00000 0.00001 0.00001 1.87362 D14 -1.82502 0.00000 0.00000 -0.00012 -0.00012 -1.82514 D15 -0.07134 0.00000 0.00000 0.00010 0.00010 -0.07124 D16 -2.02934 0.00000 0.00000 -0.00006 -0.00006 -2.02941 D17 2.17587 0.00000 0.00000 -0.00009 -0.00009 2.17578 D18 0.15940 0.00000 0.00000 -0.00021 -0.00021 0.15918 D19 -2.02931 0.00000 0.00000 -0.00010 -0.00010 -2.02941 D20 2.17591 0.00000 0.00000 -0.00013 -0.00013 2.17578 D21 0.15940 0.00000 0.00000 -0.00022 -0.00022 0.15918 D22 -1.87365 0.00000 0.00000 0.00003 0.00003 -1.87362 D23 1.82515 0.00000 0.00000 -0.00001 -0.00001 1.82514 D24 0.07123 0.00000 0.00000 0.00001 0.00001 0.07124 D25 2.02939 0.00000 0.00000 0.00002 0.00002 2.02941 D26 -0.15917 0.00000 0.00000 -0.00001 -0.00001 -0.15918 D27 -2.17584 0.00000 0.00000 0.00006 0.00006 -2.17578 D28 2.02941 0.00000 0.00000 0.00000 0.00000 2.02941 D29 -0.15919 0.00000 0.00000 0.00001 0.00001 -0.15918 D30 -2.17584 0.00000 0.00000 0.00006 0.00006 -2.17578 D31 -1.17085 -0.00001 0.00000 -0.00023 -0.00023 -1.17108 D32 0.31569 0.00000 0.00000 -0.00012 -0.00012 0.31556 D33 2.87125 0.00000 0.00000 -0.00021 -0.00021 2.87103 D34 1.61607 -0.00001 0.00000 -0.00003 -0.00003 1.61604 D35 3.10261 0.00000 0.00000 0.00008 0.00008 3.10268 D36 -0.62502 0.00000 0.00000 -0.00002 -0.00002 -0.62503 D37 1.17090 0.00000 0.00000 0.00019 0.00019 1.17108 D38 -2.87105 0.00000 0.00000 0.00002 0.00002 -2.87103 D39 -0.31581 0.00000 0.00000 0.00025 0.00025 -0.31556 D40 -1.61603 0.00000 0.00000 -0.00001 -0.00001 -1.61604 D41 0.62521 0.00000 0.00000 -0.00018 -0.00018 0.62503 D42 -3.10273 0.00000 0.00000 0.00005 0.00005 -3.10268 D43 -0.07134 0.00000 0.00000 0.00010 0.00010 -0.07124 D44 1.87363 0.00000 0.00000 -0.00001 -0.00001 1.87362 D45 -1.82505 0.00000 0.00000 -0.00008 -0.00008 -1.82514 D46 0.07125 0.00000 0.00000 -0.00001 -0.00001 0.07124 D47 -1.87368 -0.00001 0.00000 0.00006 0.00006 -1.87362 D48 1.82531 -0.00001 0.00000 -0.00017 -0.00017 1.82514 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.489353D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,13) 2.3921 -DE/DX = 0.0 ! ! R7 R(5,11) 2.392 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,15) 2.3922 -DE/DX = 0.0 ! ! R11 R(7,14) 2.3921 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1905 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1896 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5014 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0062 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8817 -DE/DX = 0.0 ! ! A6 A(1,3,13) 90.5017 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8172 -DE/DX = 0.0 ! ! A8 A(4,3,13) 85.5343 -DE/DX = 0.0 ! ! A9 A(5,3,13) 122.6615 -DE/DX = 0.0 ! ! A10 A(3,5,11) 57.0638 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.8712 -DE/DX = 0.0 ! ! A12 A(1,6,8) 119.0056 -DE/DX = 0.0 ! ! A13 A(1,6,15) 90.5053 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8227 -DE/DX = 0.0 ! ! A15 A(7,6,15) 122.6623 -DE/DX = 0.0 ! ! A16 A(8,6,15) 85.5412 -DE/DX = 0.0 ! ! A17 A(6,7,14) 57.0612 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.1893 -DE/DX = 0.0 ! ! A19 A(10,9,14) 118.189 -DE/DX = 0.0 ! ! A20 A(11,9,14) 120.5021 -DE/DX = 0.0 ! ! A21 A(5,11,9) 90.504 -DE/DX = 0.0 ! ! A22 A(5,11,12) 85.534 -DE/DX = 0.0 ! ! A23 A(5,11,13) 122.6629 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.0058 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.8783 -DE/DX = 0.0 ! ! A26 A(12,11,13) 113.8192 -DE/DX = 0.0 ! ! A27 A(3,13,11) 57.0628 -DE/DX = 0.0 ! ! A28 A(7,14,9) 90.4992 -DE/DX = 0.0 ! ! A29 A(7,14,15) 122.6751 -DE/DX = 0.0 ! ! A30 A(7,14,16) 85.5448 -DE/DX = 0.0 ! ! A31 A(9,14,15) 118.8721 -DE/DX = 0.0 ! ! A32 A(9,14,16) 119.0039 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8175 -DE/DX = 0.0 ! ! A34 A(6,15,14) 57.054 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0797 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5054 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) -67.0916 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7621 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8122 -DE/DX = 0.0 ! ! D6 D(6,1,3,13) 92.5909 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.5055 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0885 -DE/DX = 0.0 ! ! D9 D(2,1,6,15) 67.0927 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8119 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7712 -DE/DX = 0.0 ! ! D12 D(3,1,6,15) -92.5899 -DE/DX = 0.0 ! ! D13 D(1,3,5,11) 107.35 -DE/DX = 0.0 ! ! D14 D(4,3,5,11) -104.566 -DE/DX = 0.0 ! ! D15 D(13,3,5,11) -4.0875 -DE/DX = 0.0 ! ! D16 D(1,3,13,11) -116.2727 -DE/DX = 0.0 ! ! D17 D(4,3,13,11) 124.6679 -DE/DX = 0.0 ! ! D18 D(5,3,13,11) 9.1328 -DE/DX = 0.0 ! ! D19 D(3,5,11,9) -116.2707 -DE/DX = 0.0 ! ! D20 D(3,5,11,12) 124.6705 -DE/DX = 0.0 ! ! D21 D(3,5,11,13) 9.1329 -DE/DX = 0.0 ! ! D22 D(1,6,7,14) -107.3524 -DE/DX = 0.0 ! ! D23 D(8,6,7,14) 104.5734 -DE/DX = 0.0 ! ! D24 D(15,6,7,14) 4.0814 -DE/DX = 0.0 ! ! D25 D(1,6,15,14) 116.2755 -DE/DX = 0.0 ! ! D26 D(7,6,15,14) -9.1198 -DE/DX = 0.0 ! ! D27 D(8,6,15,14) -124.6663 -DE/DX = 0.0 ! ! D28 D(6,7,14,9) 116.2766 -DE/DX = 0.0 ! ! D29 D(6,7,14,15) -9.1209 -DE/DX = 0.0 ! ! D30 D(6,7,14,16) -124.6665 -DE/DX = 0.0 ! ! D31 D(10,9,11,5) -67.0847 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0876 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.5105 -DE/DX = 0.0 ! ! D34 D(14,9,11,5) 92.594 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7663 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8108 -DE/DX = 0.0 ! ! D37 D(10,9,14,7) 67.0873 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4991 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0946 -DE/DX = 0.0 ! ! D40 D(11,9,14,7) -92.5914 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8221 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7734 -DE/DX = 0.0 ! ! D43 D(5,11,13,3) -4.0875 -DE/DX = 0.0 ! ! D44 D(9,11,13,3) 107.3513 -DE/DX = 0.0 ! ! D45 D(12,11,13,3) -104.5679 -DE/DX = 0.0 ! ! D46 D(7,14,15,6) 4.0824 -DE/DX = 0.0 ! ! D47 D(9,14,15,6) -107.3541 -DE/DX = 0.0 ! ! D48 D(16,14,15,6) 104.5826 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RHF|3-21G|C6H10|STM13|13-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.0314505266,-0.2950339796,0.3051260308|H,0.48 62340751,-0.4925942172,1.2599018444|C,-0.0929263698,-1.3476740031,-0.5 92964925|H,-0.0156518631,-2.356890306,-0.2278913905|H,-0.7561621075,-1 .2391065091,-1.4309865533|C,-0.0168695858,1.0204124469,-0.1391844887|H ,-0.6756440494,1.2701082809,-0.9501677708|H,0.1182454715,1.8165876378, 0.5718868187|C,1.5776825159,0.114071647,-2.0886249251|H,1.1228137786,0 .3116197434,-3.0433655629|C,1.626043431,-1.2013584988,-1.6443164813|H, 1.4908541411,-1.9975370207,-2.3553647648|H,2.2847702989,-1.4511537876, -0.8333648422|C,1.7020547032,1.1667495512,-1.1905330107|H,2.3654875499 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001084,0.00000015,-0.00000126,0.00000699,0.00001368,0.00000258,-0.0000 0426,-0.00001897,0.00000598,0.00000063,0.00000670,0.00000089,0.0000106 1,-0.00001229,-0.00000852,0.00000076,0.00000250,-0.00000685,-0.0000210 6,0.00002364,-0.00000338,-0.00000035,-0.00000127,-0.00001607,-0.000003 67,-0.00000031,-0.00000441,0.00001682,0.00001374,-0.00000196,0.0000002 2,-0.00000432,0.00000502,0.00000298,-0.00000558|||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 13:44:08 2015.