Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2876. 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 11-Dec-2015 ****************************************** %chk=H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst3 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=203,38=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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=203/3(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=1,18=20,27=203/3(-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 -6.43166 1.6389 0.67393 C -5.34562 2.31203 0.35831 C -4.01929 1.6881 0. C -2.93155 2.0276 1.05479 C -1.60522 1.40367 0.69648 C -0.51918 2.0768 0.38087 H -7.34838 2.1324 0.93515 H -5.36568 3.38876 0.36204 H -1.58516 0.32694 0.69275 H -0.50054 3.15126 0.37357 H 0.39754 1.5833 0.11965 H -6.4503 0.56444 0.68122 H -3.68547 2.05544 -0.96543 H -4.12493 0.61111 -0.07516 H -2.82591 3.10459 1.12996 H -3.26537 1.66026 2.02023 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.00592 0.97633 0. C 0.08013 1.64946 -0.31562 C 1.40645 1.02553 -0.67393 C 2.4942 1.36503 0.38087 C 3.82053 0.7411 0.02256 C 4.90657 1.41423 -0.29306 H -1.92263 1.46983 0.26122 H 0.06007 2.72619 -0.31189 H 3.84059 -0.33563 0.01883 H 4.92521 2.48869 -0.30035 H 5.82329 0.92073 -0.55428 H -1.02456 -0.09813 0.00729 H 1.74028 1.39287 -1.63936 H 1.30082 -0.05146 -0.74909 H 2.59984 2.44202 0.45603 H 2.16037 0.99769 1.3463 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.19896 1.19522 1. C -0.42344 0.07458 1.37571 C 0.16775 -1.31119 1. C 0.16775 -1.31119 -1. C -0.42344 0.07458 -1.37571 C 0.19896 1.19522 -1. H -0.26944 2.13698 1.21678 H -1.48226 0.1289 1.5616 H -1.48226 0.1289 -1.5616 H 1.29258 1.28369 -1.00365 H -0.26944 2.13698 -1.21678 H 1.29258 1.28369 1.00365 H -0.39722 -2.20203 1.20133 H 1.2338 -1.44222 1.01784 H 1.2338 -1.44222 -1.01784 H -0.39722 -2.20203 -1.20133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3358 1.3161 1.3161 estimate D2E/DX2 ! ! R2 R(1,7) 1.0739 1.0734 1.0734 estimate D2E/DX2 ! ! R3 R(1,12) 1.0972 1.0746 1.0746 estimate D2E/DX2 ! ! R4 R(2,3) 1.5528 1.5089 1.5089 estimate D2E/DX2 ! ! R5 R(2,8) 1.0764 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.0 1.5528 1.5528 estimate D2E/DX2 ! ! R7 R(3,13) 1.0739 1.0856 1.0856 estimate D2E/DX2 ! ! R8 R(3,14) 1.0742 1.0848 1.0848 estimate D2E/DX2 ! ! R9 R(4,5) 1.5528 1.5089 1.5089 estimate D2E/DX2 ! ! R10 R(4,15) 1.0742 1.0848 1.0848 estimate D2E/DX2 ! ! R11 R(4,16) 1.0739 1.0856 1.0856 estimate D2E/DX2 ! ! R12 R(5,6) 1.3358 1.3161 1.3161 estimate D2E/DX2 ! ! R13 R(5,9) 1.0764 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,10) 1.0972 1.0746 1.0746 estimate D2E/DX2 ! ! R15 R(6,11) 1.0739 1.0734 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,7) 118.4042 121.8675 121.8675 estimate D2E/DX2 ! ! A2 A(2,1,12) 122.0814 121.8227 121.8227 estimate D2E/DX2 ! ! A3 A(7,1,12) 111.3063 116.3095 116.3095 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2157 124.8058 124.8058 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.6828 119.6797 119.6797 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.4736 115.5065 115.5065 estimate D2E/DX2 ! ! A7 A(2,3,4) 104.0026 111.3488 111.3488 estimate D2E/DX2 ! ! A8 A(2,3,13) 119.6471 109.9726 109.9726 estimate D2E/DX2 ! ! A9 A(2,3,14) 118.8602 109.9612 109.9612 estimate D2E/DX2 ! ! A10 A(4,3,13) 100.8053 108.3445 108.3445 estimate D2E/DX2 ! ! A11 A(4,3,14) 90.9517 109.4122 109.4122 estimate D2E/DX2 ! ! A12 A(13,3,14) 114.6949 107.715 107.715 estimate D2E/DX2 ! ! A13 A(3,4,5) 104.0026 111.3488 111.3488 estimate D2E/DX2 ! ! A14 A(3,4,15) 90.9517 109.4122 109.4122 estimate D2E/DX2 ! ! A15 A(3,4,16) 100.8053 108.3445 108.3445 estimate D2E/DX2 ! ! A16 A(5,4,15) 118.8602 109.9612 109.9612 estimate D2E/DX2 ! ! A17 A(5,4,16) 119.6471 109.9726 109.9726 estimate D2E/DX2 ! ! A18 A(15,4,16) 114.6949 107.715 107.715 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.2157 124.8058 124.8058 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.4736 115.5065 115.5065 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.6828 119.6797 119.6797 estimate D2E/DX2 ! ! A22 A(5,6,10) 122.0814 121.8227 121.8227 estimate D2E/DX2 ! ! A23 A(5,6,11) 118.4042 121.8675 121.8675 estimate D2E/DX2 ! ! A24 A(10,6,11) 111.3063 116.3095 116.3095 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 175.8837 179.1081 179.1081 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 20.5963 0.1899 0.1899 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -38.3728 -1.0921 -1.0921 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 166.3398 179.9897 179.9897 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -61.2699 -114.6688 -114.6688 estimate D2E/DX2 ! ! D6 D(1,2,3,13) -172.6315 125.2257 125.2257 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 37.762 6.7722 6.7722 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 94.0678 64.2899 64.2899 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -17.2938 -55.8156 -55.8156 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -166.9003 -174.2692 -174.2692 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 -180.0 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 120.1104 -58.2398 -58.2398 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -124.5136 58.9374 58.9374 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 124.5136 -58.9374 -58.9374 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -115.376 62.8228 62.8228 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 180.0 180.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -120.1104 58.2398 58.2398 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 180.0 180.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 115.376 -62.8228 -62.8228 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 61.2699 114.6688 114.6688 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -94.0678 -64.2899 -64.2899 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -37.762 -6.7722 -6.7722 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 166.9003 174.2692 174.2692 estimate D2E/DX2 ! ! D24 D(16,4,5,6) 172.6315 -125.2257 -125.2257 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 17.2938 55.8156 55.8156 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 38.3728 1.0921 1.0921 estimate D2E/DX2 ! ! D27 D(4,5,6,11) -175.8837 -179.1081 -179.1081 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -166.3398 -179.9897 -179.9897 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -20.5963 -0.1899 -0.1899 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 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 0.198960 1.195220 1.000000 2 6 0 -0.423438 0.074584 1.375712 3 6 0 0.167747 -1.311192 1.000000 4 6 0 0.167747 -1.311192 -1.000000 5 6 0 -0.423438 0.074584 -1.375712 6 6 0 0.198960 1.195220 -1.000000 7 1 0 -0.269438 2.136985 1.216783 8 1 0 -1.482262 0.128896 1.561599 9 1 0 -1.482262 0.128896 -1.561599 10 1 0 1.292583 1.283687 -1.003650 11 1 0 -0.269438 2.136985 -1.216783 12 1 0 1.292583 1.283687 1.003650 13 1 0 -0.397224 -2.202034 1.201331 14 1 0 1.233805 -1.442215 1.017843 15 1 0 1.233805 -1.442215 -1.017843 16 1 0 -0.397224 -2.202034 -1.201331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335801 0.000000 3 C 2.506606 1.552750 0.000000 4 C 3.206723 2.813162 2.000000 0.000000 5 C 2.699484 2.751424 2.813162 1.552750 0.000000 6 C 2.000000 2.699484 3.206723 2.506606 1.335801 7 H 1.073924 2.074240 3.482534 4.122520 3.316360 8 H 2.068562 1.076388 2.260923 3.370188 3.122796 9 H 3.244279 3.122796 3.370188 2.260923 1.076388 10 H 2.284393 3.173015 3.466016 2.828191 2.131922 11 H 2.453659 3.316360 4.122520 3.482534 2.074240 12 H 1.097201 2.131922 2.828191 3.466016 3.173015 13 H 3.455040 2.283437 1.073930 2.441035 3.438725 14 H 2.833247 2.274908 1.074228 2.285900 3.282719 15 H 3.478313 3.282719 2.285900 1.074228 2.274908 16 H 4.091775 3.438725 2.441035 1.073930 2.283437 6 7 8 9 10 6 C 0.000000 7 H 2.453659 0.000000 8 H 3.244279 2.371131 0.000000 9 H 2.068562 3.636313 3.123199 0.000000 10 H 1.097201 2.845759 3.951432 3.056896 0.000000 11 H 1.073924 2.433565 3.636313 2.371131 1.792610 12 H 2.284393 1.792610 3.056896 3.951432 2.007300 13 H 4.091775 4.340927 2.596215 3.774165 4.457313 14 H 3.478313 3.887157 3.184506 4.061888 3.394177 15 H 2.833247 4.479282 4.061888 3.184506 2.726573 16 H 3.455040 4.968972 3.774165 2.596215 3.878760 11 12 13 14 15 11 H 0.000000 12 H 2.845759 0.000000 13 H 4.968972 3.878760 0.000000 14 H 4.479282 2.726573 1.808659 0.000000 15 H 3.887157 3.394177 2.856977 2.035687 0.000000 16 H 4.340927 4.457313 2.402663 2.856977 1.808659 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182264 1.212497 1.000000 2 6 0 -0.426132 0.084197 1.375712 3 6 0 0.182264 -1.294109 1.000000 4 6 0 0.182264 -1.294109 -1.000000 5 6 0 -0.426132 0.084197 -1.375712 6 6 0 0.182264 1.212497 -1.000000 7 1 0 -0.297825 2.148356 1.216783 8 1 0 -1.485550 0.125320 1.561599 9 1 0 -1.485550 0.125320 -1.561599 10 1 0 1.274700 1.314576 -1.003650 11 1 0 -0.297825 2.148356 -1.216783 12 1 0 1.274700 1.314576 1.003650 13 1 0 -0.371570 -2.191917 1.201331 14 1 0 1.249871 -1.411847 1.017843 15 1 0 1.249871 -1.411847 -1.017843 16 1 0 -0.371570 -2.191917 -1.201331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2311538 4.0236896 2.4003948 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 227.7632480069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.45D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.564926896 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0031 ********************************************************************** 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 -- -11.18676 -11.18622 -11.16502 -11.16446 -11.16160 Alpha occ. eigenvalues -- -11.16067 -1.08609 -1.01852 -0.95250 -0.85766 Alpha occ. eigenvalues -- -0.78764 -0.72044 -0.66015 -0.61215 -0.61112 Alpha occ. eigenvalues -- -0.55517 -0.54454 -0.51744 -0.50660 -0.48079 Alpha occ. eigenvalues -- -0.45405 -0.34141 -0.26985 Alpha virt. eigenvalues -- 0.12056 0.21060 0.25978 0.28264 0.28821 Alpha virt. eigenvalues -- 0.32365 0.34393 0.35038 0.35770 0.38076 Alpha virt. eigenvalues -- 0.39562 0.41860 0.43161 0.44474 0.52180 Alpha virt. eigenvalues -- 0.54750 0.63644 0.81484 0.90754 0.94160 Alpha virt. eigenvalues -- 0.95570 0.97817 0.98850 1.04314 1.05612 Alpha virt. eigenvalues -- 1.07725 1.11925 1.13315 1.16591 1.20881 Alpha virt. eigenvalues -- 1.21889 1.26453 1.30646 1.32741 1.33094 Alpha virt. eigenvalues -- 1.33931 1.36275 1.39217 1.41207 1.41589 Alpha virt. eigenvalues -- 1.44210 1.45437 1.46348 1.63133 1.69887 Alpha virt. eigenvalues -- 1.83071 1.90415 2.01195 2.12313 2.64334 Alpha virt. eigenvalues -- 2.70171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483330 0.478270 -0.089803 -0.015907 -0.050558 -0.061621 2 C 0.478270 5.253947 0.408062 -0.036982 -0.101298 -0.050558 3 C -0.089803 0.408062 5.333450 0.158781 -0.036982 -0.015907 4 C -0.015907 -0.036982 0.158781 5.333450 0.408062 -0.089803 5 C -0.050558 -0.101298 -0.036982 0.408062 5.253947 0.478270 6 C -0.061621 -0.050558 -0.015907 -0.089803 0.478270 5.483330 7 H 0.393840 -0.048203 0.003037 0.000090 0.000707 -0.010530 8 H -0.055156 0.408173 -0.032625 0.000583 -0.000305 0.000723 9 H 0.000723 -0.000305 0.000583 -0.032625 0.408173 -0.055156 10 H -0.027293 -0.000579 0.000377 -0.001003 -0.045994 0.400293 11 H -0.010530 0.000707 0.000090 0.003037 -0.048203 0.393840 12 H 0.400293 -0.045994 -0.001003 0.000377 -0.000579 -0.027293 13 H 0.002230 -0.030357 0.379232 -0.017372 0.000815 0.000125 14 H 0.002515 -0.037008 0.381542 -0.029062 0.000596 0.000377 15 H 0.000377 0.000596 -0.029062 0.381542 -0.037008 0.002515 16 H 0.000125 0.000815 -0.017372 0.379232 -0.030357 0.002230 7 8 9 10 11 12 1 C 0.393840 -0.055156 0.000723 -0.027293 -0.010530 0.400293 2 C -0.048203 0.408173 -0.000305 -0.000579 0.000707 -0.045994 3 C 0.003037 -0.032625 0.000583 0.000377 0.000090 -0.001003 4 C 0.000090 0.000583 -0.032625 -0.001003 0.003037 0.000377 5 C 0.000707 -0.000305 0.408173 -0.045994 -0.048203 -0.000579 6 C -0.010530 0.000723 -0.055156 0.400293 0.393840 -0.027293 7 H 0.469527 -0.003239 -0.000005 0.000471 -0.000973 -0.026789 8 H -0.003239 0.472285 -0.000017 -0.000024 -0.000005 0.002473 9 H -0.000005 -0.000017 0.472285 0.002473 -0.003239 -0.000024 10 H 0.000471 -0.000024 0.002473 0.477996 -0.026789 -0.005619 11 H -0.000973 -0.000005 -0.003239 -0.026789 0.469527 0.000471 12 H -0.026789 0.002473 -0.000024 -0.005619 0.000471 0.477996 13 H -0.000044 -0.000554 -0.000009 -0.000005 -0.000001 0.000000 14 H -0.000057 0.001297 -0.000013 -0.000131 -0.000005 0.001003 15 H -0.000005 -0.000013 0.001297 0.001003 -0.000057 -0.000131 16 H -0.000001 -0.000009 -0.000554 0.000000 -0.000044 -0.000005 13 14 15 16 1 C 0.002230 0.002515 0.000377 0.000125 2 C -0.030357 -0.037008 0.000596 0.000815 3 C 0.379232 0.381542 -0.029062 -0.017372 4 C -0.017372 -0.029062 0.381542 0.379232 5 C 0.000815 0.000596 -0.037008 -0.030357 6 C 0.000125 0.000377 0.002515 0.002230 7 H -0.000044 -0.000057 -0.000005 -0.000001 8 H -0.000554 0.001297 -0.000013 -0.000009 9 H -0.000009 -0.000013 0.001297 -0.000554 10 H -0.000005 -0.000131 0.001003 0.000000 11 H -0.000001 -0.000005 -0.000057 -0.000044 12 H 0.000000 0.001003 -0.000131 -0.000005 13 H 0.473180 -0.024956 0.000991 -0.000709 14 H -0.024956 0.483887 -0.002656 0.000991 15 H 0.000991 -0.002656 0.483887 -0.024956 16 H -0.000709 0.000991 -0.024956 0.473180 Mulliken charges: 1 1 C -0.450835 2 C -0.199287 3 C -0.442400 4 C -0.442400 5 C -0.199287 6 C -0.450835 7 H 0.222175 8 H 0.206412 9 H 0.206412 10 H 0.224824 11 H 0.222175 12 H 0.224824 13 H 0.217433 14 H 0.221678 15 H 0.221678 16 H 0.217433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003836 2 C 0.007125 3 C -0.003289 4 C -0.003289 5 C 0.007125 6 C -0.003836 Electronic spatial extent (au): = 586.9035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1549 Y= 0.0825 Z= 0.0000 Tot= 0.1755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1650 YY= -35.1704 ZZ= -46.2093 XY= 0.0099 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0166 YY= 4.0112 ZZ= -7.0278 XY= 0.0099 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4825 YYY= 0.3959 ZZZ= 0.0000 XYY= -0.7224 XXY= 0.4588 XXZ= 0.0000 XZZ= -2.8713 YZZ= 0.0852 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.2272 YYYY= -328.0814 ZZZZ= -411.9088 XXXY= 1.6569 XXXZ= 0.0000 YYYX= 3.4807 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.4746 XXZZ= -72.9526 YYZZ= -118.3860 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7628 N-N= 2.277632480069D+02 E-N=-9.935151431675D+02 KE= 2.308604835111D+02 Symmetry A' KE= 1.151388065877D+02 Symmetry A" KE= 1.157216769234D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.029212691 0.023216342 0.047167326 2 6 0.022686707 -0.082012849 0.000528942 3 6 -0.030843562 0.064372495 -0.029314994 4 6 -0.030843562 0.064372495 0.029314994 5 6 0.022686707 -0.082012849 -0.000528942 6 6 0.029212691 0.023216342 -0.047167326 7 1 -0.003341783 0.001608300 -0.003645216 8 1 0.001172614 -0.006405575 -0.000191396 9 1 0.001172614 -0.006405575 0.000191396 10 1 -0.016771723 -0.008086626 -0.000436117 11 1 -0.003341783 0.001608300 0.003645216 12 1 -0.016771723 -0.008086626 0.000436117 13 1 -0.001366838 0.003158561 0.008914184 14 1 -0.000748106 0.004149352 0.015505690 15 1 -0.000748106 0.004149352 -0.015505690 16 1 -0.001366838 0.003158561 -0.008914184 ------------------------------------------------------------------- Cartesian Forces: Max 0.082012849 RMS 0.027063654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.164728968 RMS 0.038539157 Search for a saddle point. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00230 0.00230 0.01627 0.01627 0.02199 Eigenvalues --- 0.02938 0.02938 0.03934 0.03934 0.04305 Eigenvalues --- 0.04516 0.04804 0.05750 0.08058 0.08159 Eigenvalues --- 0.08864 0.09942 0.11072 0.15093 0.15093 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22003 0.22219 0.22219 0.27419 0.27419 Eigenvalues --- 0.33994 0.33994 0.36434 0.36434 0.36701 Eigenvalues --- 0.36701 0.36738 0.36738 0.36739 0.36739 Eigenvalues --- 0.58156 0.581561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D5 D7 D9 D8 1 0.40824 0.40824 0.40824 0.40824 0.40824 D10 D25 D24 D21 D20 1 0.40824 -0.00308 -0.00308 -0.00308 -0.00308 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00004 -0.00004 0.00023 0.04804 2 R2 0.00000 0.00000 0.01907 0.00230 3 R3 -0.00004 -0.00004 -0.02177 0.01627 4 R4 -0.00008 -0.00008 0.00000 0.01627 5 R5 0.00000 0.00000 0.00013 0.02199 6 R6 -0.00080 -0.00080 0.00000 0.02938 7 R7 0.00002 0.00002 -0.00189 0.02938 8 R8 0.00002 0.00002 0.00000 0.03934 9 R9 -0.00008 -0.00008 0.00246 0.03934 10 R10 0.00002 0.00002 -0.03052 0.04305 11 R11 0.00002 0.00002 -0.00040 0.04516 12 R12 -0.00004 -0.00004 -0.01936 0.00230 13 R13 0.00000 0.00000 0.03323 0.05750 14 R14 -0.00004 -0.00004 0.00012 0.08058 15 R15 0.00000 0.00000 -0.01346 0.08159 16 A1 0.00010 0.00010 0.01970 0.08864 17 A2 0.00004 0.00004 -0.00017 0.09942 18 A3 0.00013 0.00013 -0.01996 0.11072 19 A4 0.00010 0.00010 -0.01060 0.15093 20 A5 0.00006 0.00006 0.00000 0.15093 21 A6 -0.00001 -0.00001 -0.00781 0.16000 22 A7 -0.02321 -0.02321 0.00107 0.16000 23 A8 -0.25797 -0.25797 0.00047 0.16000 24 A9 0.27498 0.27498 -0.00002 0.16000 25 A10 0.00972 0.00972 0.00111 0.21999 26 A11 0.02111 0.02111 0.13270 0.22003 27 A12 -0.00440 -0.00440 0.03005 0.22219 28 A13 0.02385 0.02385 0.00000 0.22219 29 A14 -0.02109 -0.02109 -0.04653 0.27419 30 A15 -0.00984 -0.00984 0.00000 0.27419 31 A16 -0.27699 -0.27699 -0.01228 0.33994 32 A17 0.26140 0.26140 0.00000 0.33994 33 A18 0.00244 0.00244 -0.00107 0.36434 34 A19 0.00010 0.00010 0.00000 0.36434 35 A20 -0.00001 -0.00001 -0.00070 0.36701 36 A21 0.00006 0.00006 0.00000 0.36701 37 A22 0.00004 0.00004 -0.00016 0.36738 38 A23 0.00010 0.00010 0.00000 0.36738 39 A24 0.00013 0.00013 0.00151 0.36739 40 D1 0.00006 0.00006 0.00000 0.36739 41 D2 -0.00032 -0.00032 0.00418 0.58156 42 D3 0.00060 0.00060 0.00000 0.58156 43 D4 0.00022 0.00022 0.000001000.00000 44 D5 -0.07934 -0.07934 0.000001000.00000 45 D6 0.05146 0.05146 0.000001000.00000 46 D7 0.02545 0.02545 0.000001000.00000 47 D8 -0.07895 -0.07895 0.000001000.00000 48 D9 0.05185 0.05185 0.000001000.00000 49 D10 0.02584 0.02584 0.000001000.00000 50 D11 0.58071 0.58071 0.000001000.00000 51 D12 0.28928 0.28928 0.000001000.00000 52 D13 0.28608 0.28608 0.000001000.00000 53 D14 0.29008 0.29008 0.000001000.00000 54 D15 -0.00135 -0.00135 0.000001000.00000 55 D16 -0.00454 -0.00454 0.000001000.00000 56 D17 0.29126 0.29126 0.000001000.00000 57 D18 -0.00016 -0.00016 0.000001000.00000 58 D19 -0.00336 -0.00336 0.000001000.00000 59 D20 -0.07847 -0.07847 0.000001000.00000 60 D21 -0.07887 -0.07887 0.000001000.00000 61 D22 0.02660 0.02660 0.000001000.00000 62 D23 0.02621 0.02621 0.000001000.00000 63 D24 0.05431 0.05431 0.000001000.00000 64 D25 0.05392 0.05392 0.000001000.00000 65 D26 -0.00060 -0.00060 0.000001000.00000 66 D27 -0.00006 -0.00006 0.000001000.00000 67 D28 -0.00022 -0.00022 0.000001000.00000 68 D29 0.00032 0.00032 0.000001000.00000 RFO step: Lambda0=4.804375635D-02 Lambda=-9.61624055D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.003 Iteration 1 RMS(Cart)= 0.19138640 RMS(Int)= 0.01388177 Iteration 2 RMS(Cart)= 0.04099332 RMS(Int)= 0.00128664 Iteration 3 RMS(Cart)= 0.00085068 RMS(Int)= 0.00122909 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00122909 ClnCor: largest displacement from symmetrization is 1.37D+00 for atom 11. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52430 0.00592 0.00000 0.00003 0.00003 2.52433 R2 2.02942 0.00213 0.00000 0.00001 0.00001 2.02943 R3 2.07341 -0.01737 0.00000 -0.00003 -0.00003 2.07338 R4 2.93427 -0.06580 0.00000 -0.00019 -0.00019 2.93409 R5 2.03408 -0.00151 0.00000 0.00000 0.00000 2.03407 R6 3.77945 0.03940 0.00000 0.00072 0.00072 3.78017 R7 2.02943 -0.00023 0.00000 -0.00001 -0.00001 2.02942 R8 2.03000 -0.00099 0.00000 -0.00001 -0.00001 2.02998 R9 2.93427 -0.06580 0.00000 -0.00019 -0.00019 2.93409 R10 2.03000 -0.00099 0.00000 -0.00001 -0.00001 2.02998 R11 2.02943 -0.00023 0.00000 -0.00001 -0.00001 2.02942 R12 2.52430 0.00592 0.00000 0.00003 0.00003 2.52433 R13 2.03408 -0.00151 0.00000 0.00000 0.00000 2.03407 R14 2.07341 -0.01737 0.00000 -0.00003 -0.00003 2.07338 R15 2.02942 0.00213 0.00000 0.00001 0.00001 2.02943 A1 2.06654 0.00420 0.00000 -0.00003 -0.00003 2.06651 A2 2.13072 -0.00887 0.00000 -0.00006 -0.00006 2.13066 A3 1.94266 0.00541 0.00000 -0.00004 -0.00004 1.94262 A4 2.09816 0.03700 0.00000 0.00011 0.00011 2.09827 A5 2.05395 -0.00329 0.00000 -0.00001 -0.00001 2.05394 A6 2.05030 -0.02458 0.00000 -0.00009 -0.00009 2.05021 A7 1.81519 0.16473 0.00000 0.01351 0.01000 1.82519 A8 2.08824 -0.03098 0.00000 0.14195 0.14200 2.23024 A9 2.07450 -0.01606 0.00000 -0.15157 -0.15064 1.92386 A10 1.75938 -0.07632 0.00000 -0.00565 -0.01029 1.74909 A11 1.58741 -0.02777 0.00000 -0.01159 -0.01295 1.57446 A12 2.00180 0.01313 0.00000 0.00243 0.00356 2.00537 A13 1.81519 0.16473 0.00000 -0.01242 -0.01543 1.79976 A14 1.58741 -0.02777 0.00000 0.01166 0.00980 1.59720 A15 1.75938 -0.07632 0.00000 0.00513 0.00064 1.76002 A16 2.07450 -0.01606 0.00000 0.15251 0.15325 2.22775 A17 2.08824 -0.03098 0.00000 -0.14418 -0.14421 1.94402 A18 2.00180 0.01313 0.00000 -0.00133 -0.00023 2.00158 A19 2.09816 0.03700 0.00000 0.00011 0.00011 2.09827 A20 2.05030 -0.02458 0.00000 -0.00009 -0.00009 2.05021 A21 2.05395 -0.00329 0.00000 -0.00001 -0.00001 2.05394 A22 2.13072 -0.00887 0.00000 -0.00006 -0.00006 2.13066 A23 2.06654 0.00420 0.00000 -0.00003 -0.00003 2.06651 A24 1.94266 0.00541 0.00000 -0.00004 -0.00004 1.94262 D1 3.06975 0.00538 0.00000 0.00004 0.00004 3.06979 D2 0.35947 -0.01140 0.00000 0.00004 0.00004 0.35952 D3 -0.66973 0.00873 0.00000 -0.00023 -0.00023 -0.66996 D4 2.90318 -0.00804 0.00000 -0.00022 -0.00022 2.90295 D5 -1.06936 -0.04453 0.00000 0.04326 0.04449 -1.02487 D6 -3.01299 -0.05062 0.00000 -0.02886 -0.03099 -3.04398 D7 0.65907 0.01537 0.00000 -0.01402 -0.01313 0.64594 D8 1.64179 -0.02273 0.00000 0.04328 0.04451 1.68630 D9 -0.30183 -0.02881 0.00000 -0.02884 -0.03097 -0.33280 D10 -2.91296 0.03718 0.00000 -0.01401 -0.01311 -2.92607 D11 0.00000 0.00000 0.00000 -0.31992 -0.31957 -0.31957 D12 2.09632 0.00196 0.00000 -0.15933 -0.15909 1.93723 D13 -2.17317 0.00100 0.00000 -0.15758 -0.15707 -2.33025 D14 2.17317 -0.00100 0.00000 -0.15983 -0.16031 2.01286 D15 -2.01369 0.00095 0.00000 0.00076 0.00017 -2.01352 D16 0.00000 0.00000 0.00000 0.00250 0.00218 0.00218 D17 -2.09632 -0.00196 0.00000 -0.16050 -0.16042 -2.25674 D18 0.00000 0.00000 0.00000 0.00009 0.00006 0.00006 D19 2.01369 -0.00095 0.00000 0.00184 0.00208 2.01577 D20 1.06936 0.04453 0.00000 0.04368 0.04239 1.11175 D21 -1.64179 0.02273 0.00000 0.04367 0.04237 -1.59942 D22 -0.65907 -0.01537 0.00000 -0.01465 -0.01562 -0.67469 D23 2.91296 -0.03718 0.00000 -0.01467 -0.01564 2.89732 D24 3.01299 0.05062 0.00000 -0.02941 -0.02714 2.98585 D25 0.30183 0.02881 0.00000 -0.02942 -0.02716 0.27468 D26 0.66973 -0.00873 0.00000 0.00023 0.00023 0.66996 D27 -3.06975 -0.00538 0.00000 -0.00004 -0.00004 -3.06979 D28 -2.90318 0.00804 0.00000 0.00022 0.00022 -2.90295 D29 -0.35947 0.01140 0.00000 -0.00004 -0.00004 -0.35952 Item Value Threshold Converged? Maximum Force 0.164729 0.000450 NO RMS Force 0.038539 0.000300 NO Maximum Displacement 0.689385 0.001800 NO RMS Displacement 0.222233 0.001200 NO Predicted change in Energy= 6.926465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436464 1.161628 1.061453 2 6 0 -0.374588 0.140794 1.352145 3 6 0 0.035407 -1.311570 0.987086 4 6 0 0.295416 -1.277869 -0.996038 5 6 0 -0.459071 0.008363 -1.428569 6 6 0 -0.044385 1.205583 -1.005359 7 1 0 0.095369 2.159245 1.265745 8 1 0 -1.425799 0.349881 1.451355 9 1 0 -1.494017 -0.092856 -1.706504 10 1 0 1.020241 1.454705 -0.914105 11 1 0 -0.626238 2.069520 -1.266853 12 1 0 1.526715 1.085459 1.158240 13 1 0 -0.551026 -2.205663 1.087127 14 1 0 1.091965 -1.445641 1.127301 15 1 0 1.355802 -1.411418 -0.887891 16 1 0 -0.240791 -2.162301 -1.285131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335817 0.000000 3 C 2.506609 1.552651 0.000000 4 C 3.194419 2.824089 2.000381 0.000000 5 C 2.886558 2.785148 2.796806 1.552651 0.000000 6 C 2.122466 2.607803 3.211272 2.506609 1.335817 7 H 1.073927 2.074239 3.482500 4.119397 3.491851 8 H 2.068570 1.076386 2.260772 3.406154 3.056985 9 H 3.600288 3.265433 3.328638 2.260772 1.076386 10 H 2.080750 2.967793 3.498100 2.828258 2.131887 11 H 2.715624 3.262279 4.117012 3.482500 2.074239 12 H 1.097186 2.131887 2.828258 3.426709 3.434394 13 H 3.509194 2.367958 1.073924 2.432456 3.352476 14 H 2.689213 2.172120 1.074221 2.274029 3.324502 15 H 3.356441 3.228216 2.295420 1.074221 2.366828 16 H 4.124759 3.503909 2.441925 1.073924 2.186322 6 7 8 9 10 6 C 0.000000 7 H 2.467167 0.000000 8 H 2.945501 2.371119 0.000000 9 H 2.068570 4.053686 3.189474 0.000000 10 H 1.097186 2.470528 3.577590 3.056850 0.000000 11 H 1.073927 2.634923 3.314380 2.371119 1.792574 12 H 2.676555 1.792574 3.056850 4.326662 2.165057 13 H 4.033830 4.416124 2.725563 3.627335 4.457813 14 H 3.587272 3.742668 3.109348 4.067896 3.547462 15 H 2.970357 4.356199 4.038756 3.245027 2.885819 16 H 3.385187 5.029486 3.899186 2.455756 3.848454 11 12 13 14 15 11 H 0.000000 12 H 3.388903 0.000000 13 H 4.880991 3.892756 0.000000 14 H 4.586998 2.568352 1.810708 0.000000 15 H 4.023559 3.232687 2.857886 2.032679 0.000000 16 H 4.249379 4.431939 2.392850 2.847748 1.808517 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] 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 1.599350 0.162020 -0.346248 2 6 0 1.096360 -0.744811 0.495813 3 6 0 -0.106249 -1.627925 0.066202 4 6 0 -1.557910 -0.323134 -0.371663 5 6 0 -1.085332 0.978541 0.330503 6 6 0 0.045087 1.577530 -0.053912 7 1 0 2.386770 0.802873 0.003891 8 1 0 1.242332 -0.583510 1.549986 9 1 0 -1.425554 1.151355 1.336977 10 1 0 0.344053 1.636324 -1.107942 11 1 0 0.379612 2.437757 0.495105 12 1 0 1.690406 -0.029728 -1.422704 13 1 0 -0.655155 -2.329212 0.666378 14 1 0 -0.022708 -1.889521 -0.972325 15 1 0 -1.497882 -0.563625 -1.416895 16 1 0 -2.389712 -0.766043 0.143361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2741473 3.8624540 2.3852116 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 226.7314176973 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= 8.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.682513 -0.232089 -0.641289 0.262792 Ang= -93.92 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=4724453. 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) = -231.557133463 A.U. after 16 cycles NFock= 16 Conv=0.24D-08 -V/T= 2.0033 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 0.011738063 0.005706234 0.068810723 2 6 0.001536482 -0.070973955 -0.005171428 3 6 0.011602518 0.063918359 -0.043191476 4 6 -0.062735305 0.040396598 0.036381942 5 6 0.039671211 -0.049205497 0.018046269 6 6 0.033799264 0.020899510 -0.059806809 7 1 -0.002740170 0.002142653 -0.004406941 8 1 0.000970744 -0.003376460 0.000277058 9 1 0.003320724 -0.008190069 -0.000985367 10 1 -0.015295266 -0.008417413 -0.007210863 11 1 -0.005890648 0.002615772 0.011165785 12 1 -0.014114658 -0.006087262 -0.017933950 13 1 -0.007651483 0.009361197 0.014035692 14 1 -0.000725777 -0.007124789 0.014667772 15 1 0.000439778 0.012952312 -0.019323917 16 1 0.006074524 -0.004617189 -0.005354490 ------------------------------------------------------------------- Cartesian Forces: Max 0.070973955 RMS 0.026951763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.157867207 RMS 0.037043303 Search for a saddle point. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.03853 0.00343 0.01170 0.01663 0.01809 Eigenvalues --- 0.02466 0.02941 0.03542 0.03938 0.04126 Eigenvalues --- 0.05748 0.06198 0.07927 0.08054 0.08807 Eigenvalues --- 0.10995 0.12263 0.12891 0.15194 0.15629 Eigenvalues --- 0.16000 0.16000 0.16493 0.20609 0.21941 Eigenvalues --- 0.22207 0.22209 0.22384 0.23047 0.27450 Eigenvalues --- 0.31445 0.33994 0.35537 0.36434 0.36435 Eigenvalues --- 0.36701 0.36712 0.36738 0.36739 0.36754 Eigenvalues --- 0.53633 0.581991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D11 D5 D8 D4 D3 1 0.36188 -0.27989 -0.25435 -0.25337 -0.25129 D20 D14 D17 D6 D12 1 -0.25040 0.23529 0.23313 -0.20115 0.19132 QST in optimization variable space. Eigenvectors 1 and 27 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.25813 0.25813 0.03796 0.22209 2 R2 -0.14248 -0.14248 0.02794 0.00343 3 R3 0.30723 0.30723 -0.00398 0.01170 4 R4 -0.26742 -0.26742 -0.01265 0.01663 5 R5 -0.00006 -0.00006 -0.01668 0.01809 6 R6 0.26934 0.26934 0.01049 0.02466 7 R7 0.09398 0.09398 0.00061 0.02941 8 R8 -0.00123 -0.00123 0.00143 0.03542 9 R9 -0.26742 -0.26742 -0.00323 0.03938 10 R10 -0.03142 -0.03142 -0.01658 0.04126 11 R11 0.10355 0.10355 0.04597 0.05748 12 R12 0.25813 0.25813 0.01282 0.06198 13 R13 -0.00006 -0.00006 0.00194 0.07927 14 R14 0.00263 0.00263 0.00935 0.08054 15 R15 -0.26472 -0.26472 0.01855 0.08807 16 A1 0.20262 0.20262 -0.02390 0.10995 17 A2 -0.20139 -0.20139 -0.01766 0.12263 18 A3 0.01918 0.01918 -0.02422 0.12891 19 A4 0.02207 0.02207 -0.01636 0.15194 20 A5 -0.05204 -0.05204 0.00680 0.15629 21 A6 0.05071 0.05071 0.00504 0.16000 22 A7 0.02653 0.02653 0.00073 0.16000 23 A8 0.02157 0.02157 0.02344 0.16493 24 A9 0.05392 0.05392 0.09245 0.20609 25 A10 -0.16852 -0.16852 0.01909 0.21941 26 A11 -0.00976 -0.00976 -0.00231 0.22207 27 A12 0.01238 0.01238 0.00366 -0.03853 28 A13 0.03175 0.03175 -0.00330 0.22384 29 A14 -0.11401 -0.11401 0.07473 0.23047 30 A15 -0.12660 -0.12660 -0.00238 0.27450 31 A16 0.10456 0.10456 -0.03786 0.31445 32 A17 -0.08891 -0.08891 -0.00861 0.33994 33 A18 0.08790 0.08790 0.00483 0.35537 34 A19 0.02207 0.02207 -0.00067 0.36434 35 A20 0.05071 0.05071 -0.00108 0.36435 36 A21 -0.05204 -0.05204 -0.00080 0.36701 37 A22 -0.05365 -0.05365 0.00099 0.36712 38 A23 -0.00221 -0.00221 0.00045 0.36738 39 A24 0.07081 0.07081 0.00045 0.36739 40 D1 0.04286 0.04286 0.00185 0.36754 41 D2 -0.02157 -0.02157 -0.01320 0.53633 42 D3 0.09311 0.09311 -0.00451 0.58199 43 D4 0.02868 0.02868 0.000001000.00000 44 D5 -0.05957 -0.05957 0.000001000.00000 45 D6 0.14062 0.14062 0.000001000.00000 46 D7 -0.04377 -0.04377 0.000001000.00000 47 D8 -0.01993 -0.01993 0.000001000.00000 48 D9 0.18026 0.18026 0.000001000.00000 49 D10 -0.00413 -0.00413 0.000001000.00000 50 D11 0.05732 0.05732 0.000001000.00000 51 D12 0.13756 0.13756 0.000001000.00000 52 D13 0.18680 0.18680 0.000001000.00000 53 D14 0.00573 0.00573 0.000001000.00000 54 D15 0.08598 0.08598 0.000001000.00000 55 D16 0.13521 0.13521 0.000001000.00000 56 D17 0.00131 0.00131 0.000001000.00000 57 D18 0.08155 0.08155 0.000001000.00000 58 D19 0.13079 0.13079 0.000001000.00000 59 D20 0.01085 0.01085 0.000001000.00000 60 D21 -0.02879 -0.02879 0.000001000.00000 61 D22 0.09284 0.09284 0.000001000.00000 62 D23 0.05319 0.05319 0.000001000.00000 63 D24 -0.15009 -0.15009 0.000001000.00000 64 D25 -0.18973 -0.18973 0.000001000.00000 65 D26 -0.04391 -0.04391 0.000001000.00000 66 D27 0.00818 0.00818 0.000001000.00000 67 D28 0.02052 0.02052 0.000001000.00000 68 D29 0.07261 0.07261 0.000001000.00000 RFO step: Lambda0=2.284022918D-01 Lambda=-9.41015865D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.058 Iteration 1 RMS(Cart)= 0.03526484 RMS(Int)= 0.00143385 Iteration 2 RMS(Cart)= 0.00126708 RMS(Int)= 0.00044100 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00044100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52433 -0.01187 0.00000 -0.08987 -0.08987 2.43446 R2 2.02943 0.00202 0.00000 0.05054 0.05054 2.07997 R3 2.07338 -0.01518 0.00000 -0.11010 -0.11010 1.96328 R4 2.93409 -0.05744 0.00000 0.08889 0.08889 3.02297 R5 2.03407 -0.00158 0.00000 -0.00007 -0.00007 2.03401 R6 3.78017 0.02688 0.00000 -0.08786 -0.08786 3.69231 R7 2.02942 -0.00231 0.00000 -0.03310 -0.03310 1.99632 R8 2.02998 0.00209 0.00000 0.00014 0.00014 2.03013 R9 2.93409 -0.05125 0.00000 0.08828 0.08828 3.02236 R10 2.02998 -0.00312 0.00000 0.01121 0.01121 2.04120 R11 2.02942 0.00221 0.00000 -0.03683 -0.03683 1.99259 R12 2.52433 -0.00025 0.00000 -0.09042 -0.09042 2.43391 R13 2.03407 -0.00217 0.00000 -0.00002 -0.00002 2.03405 R14 2.07338 -0.01735 0.00000 -0.00209 -0.00209 2.07129 R15 2.02943 0.00258 0.00000 0.09374 0.09374 2.12317 A1 2.06651 0.00378 0.00000 -0.07263 -0.07235 1.99416 A2 2.13066 0.00072 0.00000 0.06873 0.06900 2.19966 A3 1.94262 0.00448 0.00000 -0.00694 -0.00662 1.93600 A4 2.09827 0.03385 0.00000 -0.00378 -0.00381 2.09446 A5 2.05394 -0.00884 0.00000 0.02021 0.02013 2.07408 A6 2.05021 -0.01665 0.00000 -0.02156 -0.02154 2.02866 A7 1.82519 0.15787 0.00000 0.00726 0.00736 1.83255 A8 2.23024 -0.04588 0.00000 -0.01853 -0.01981 2.21043 A9 1.92386 0.00085 0.00000 -0.01388 -0.01442 1.90944 A10 1.74909 -0.07265 0.00000 0.05276 0.05296 1.80205 A11 1.57446 -0.01960 0.00000 0.00741 0.00754 1.58200 A12 2.00537 0.01119 0.00000 -0.00491 -0.00607 1.99929 A13 1.79976 0.15473 0.00000 0.00734 0.00740 1.80716 A14 1.59720 -0.03082 0.00000 0.03920 0.03971 1.63692 A15 1.76002 -0.07105 0.00000 0.04141 0.04065 1.80067 A16 2.22775 -0.03121 0.00000 -0.04821 -0.04905 2.17871 A17 1.94402 -0.01332 0.00000 0.03537 0.03391 1.97793 A18 2.00158 0.01245 0.00000 -0.03144 -0.03328 1.96830 A19 2.09827 0.04217 0.00000 -0.00502 -0.00506 2.09321 A20 2.05021 -0.03154 0.00000 -0.01951 -0.01951 2.03070 A21 2.05394 -0.00020 0.00000 0.01811 0.01800 2.07195 A22 2.13066 -0.01030 0.00000 0.01825 0.01826 2.14892 A23 2.06651 0.00938 0.00000 0.00028 0.00029 2.06680 A24 1.94262 0.00333 0.00000 -0.02454 -0.02453 1.91809 D1 3.06979 0.00471 0.00000 -0.01398 -0.01399 3.05580 D2 0.35952 -0.01204 0.00000 0.00415 0.00432 0.36383 D3 -0.66996 0.02321 0.00000 -0.03864 -0.03880 -0.70876 D4 2.90295 0.00645 0.00000 -0.02051 -0.02049 2.88246 D5 -1.02487 -0.02510 0.00000 0.00201 0.00177 -1.02310 D6 -3.04398 -0.04658 0.00000 -0.06821 -0.06782 -3.11180 D7 0.64594 0.01604 0.00000 0.00896 0.00861 0.65455 D8 1.68630 -0.00654 0.00000 -0.00606 -0.00617 1.68013 D9 -0.33280 -0.02801 0.00000 -0.07629 -0.07576 -0.40857 D10 -2.92607 0.03461 0.00000 0.00088 0.00067 -2.92540 D11 -0.31957 0.01493 0.00000 -0.00189 -0.00217 -0.32175 D12 1.93723 0.00697 0.00000 -0.03827 -0.03876 1.89847 D13 -2.33025 0.00424 0.00000 -0.05670 -0.05689 -2.38714 D14 2.01286 0.00219 0.00000 0.00849 0.00870 2.02156 D15 -2.01352 -0.00576 0.00000 -0.02789 -0.02789 -2.04141 D16 0.00218 -0.00850 0.00000 -0.04632 -0.04602 -0.04383 D17 -2.25674 0.00316 0.00000 0.00969 0.00988 -2.24686 D18 0.00006 -0.00479 0.00000 -0.02668 -0.02670 -0.02664 D19 2.01577 -0.00752 0.00000 -0.04512 -0.04483 1.97094 D20 1.11175 0.06286 0.00000 -0.00088 -0.00133 1.11042 D21 -1.59942 0.03711 0.00000 0.01095 0.01035 -1.58907 D22 -0.67469 -0.01358 0.00000 -0.03941 -0.03877 -0.71347 D23 2.89732 -0.03933 0.00000 -0.02758 -0.02709 2.87023 D24 2.98585 0.05213 0.00000 0.06263 0.06267 3.04851 D25 0.27468 0.02638 0.00000 0.07446 0.07435 0.34903 D26 0.66996 -0.00493 0.00000 0.01213 0.01224 0.68219 D27 -3.06979 0.00100 0.00000 -0.00748 -0.00738 -3.07717 D28 -2.90295 0.01338 0.00000 -0.00877 -0.00887 -2.91182 D29 -0.35952 0.01931 0.00000 -0.02838 -0.02848 -0.38800 Item Value Threshold Converged? Maximum Force 0.157867 0.000450 NO RMS Force 0.037043 0.000300 NO Maximum Displacement 0.081738 0.001800 NO RMS Displacement 0.035268 0.001200 NO Predicted change in Energy= 1.591056D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449901 1.138068 1.074767 2 6 0 -0.353100 0.170404 1.354828 3 6 0 0.036675 -1.331079 0.964153 4 6 0 0.284557 -1.301190 -0.973714 5 6 0 -0.465657 0.036715 -1.426654 6 6 0 -0.038943 1.181896 -1.020039 7 1 0 0.052115 2.137572 1.307662 8 1 0 -1.404620 0.379503 1.450288 9 1 0 -1.504159 -0.064023 -1.691124 10 1 0 1.025606 1.427685 -0.932221 11 1 0 -0.621495 2.100372 -1.301754 12 1 0 1.484560 1.119753 1.166996 13 1 0 -0.549970 -2.195707 1.119909 14 1 0 1.091363 -1.475206 1.108973 15 1 0 1.356717 -1.416022 -0.910300 16 1 0 -0.202084 -2.180880 -1.291770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.288262 0.000000 3 C 2.505928 1.599688 0.000000 4 C 3.189607 2.827420 1.953885 0.000000 5 C 2.882418 2.786967 2.799849 1.599365 0.000000 6 C 2.151535 2.600347 3.202777 2.504499 1.287967 7 H 1.100673 2.009024 3.485653 4.133254 3.486857 8 H 2.038549 1.076349 2.289049 3.399093 3.045645 9 H 3.593539 3.264616 3.321159 2.290146 1.076373 10 H 2.107917 2.951641 3.490702 2.828009 2.098363 11 H 2.778807 3.294578 4.164418 3.535416 2.073298 12 H 1.038923 2.076906 2.853786 3.447261 3.421014 13 H 3.480780 2.385880 1.056406 2.424840 3.387595 14 H 2.691067 2.203395 1.074296 2.240268 3.337607 15 H 3.359491 3.251311 2.294189 1.080154 2.387072 16 H 4.128074 3.543420 2.422469 1.054435 2.237273 6 7 8 9 10 6 C 0.000000 7 H 2.517896 0.000000 8 H 2.934523 2.287625 0.000000 9 H 2.037039 4.032583 3.174128 0.000000 10 H 1.096079 2.543364 3.561044 3.033288 0.000000 11 H 1.123534 2.695216 3.338924 2.369664 1.817141 12 H 2.666091 1.762850 2.995928 4.301466 2.170753 13 H 4.030971 4.378934 2.733364 3.654649 4.452263 14 H 3.587544 3.764528 3.128317 4.070469 3.549306 15 H 2.951115 4.387410 4.052316 3.259171 2.863002 16 H 3.377678 5.046850 3.939611 2.517134 3.828608 11 12 13 14 15 11 H 0.000000 12 H 3.389956 0.000000 13 H 4.932125 3.890219 0.000000 14 H 4.640069 2.625220 1.792544 0.000000 15 H 4.053588 3.280496 2.892250 2.037494 0.000000 16 H 4.301758 4.447974 2.436687 2.816834 1.777748 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 1.597896 0.112054 -0.358989 2 6 0 1.111414 -0.734640 0.481287 3 6 0 -0.157286 -1.622076 0.078968 4 6 0 -1.560594 -0.332324 -0.351071 5 6 0 -1.048907 1.019834 0.332895 6 6 0 0.043008 1.570926 -0.070689 7 1 0 2.413940 0.731081 0.043950 8 1 0 1.258448 -0.564380 1.533865 9 1 0 -1.375031 1.197303 1.343206 10 1 0 0.336422 1.616728 -1.125772 11 1 0 0.411905 2.484797 0.468832 12 1 0 1.716490 -0.039467 -1.379938 13 1 0 -0.654202 -2.325618 0.690602 14 1 0 -0.082434 -1.903640 -0.955068 15 1 0 -1.525550 -0.539357 -1.410620 16 1 0 -2.413178 -0.740092 0.116537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2747844 3.8707453 2.3811473 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 227.2321146119 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= 7.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.004918 -0.003496 0.007216 Ang= 1.08 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=4724422. 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) = -231.544943792 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0022 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 -0.007263326 0.070779259 0.076219538 2 6 -0.029461124 -0.120492440 -0.003746180 3 6 0.021363179 0.075196544 -0.054140366 4 6 -0.046391366 0.055960680 0.049204677 5 6 0.015794735 -0.105200171 0.007147338 6 6 0.033880314 0.096556162 -0.066020758 7 1 0.007517039 -0.008814480 -0.012560750 8 1 0.001505825 -0.003697877 0.001916999 9 1 0.003310505 -0.008166556 -0.002576909 10 1 -0.015267722 -0.008928145 -0.001316436 11 1 0.009580578 -0.022486843 0.019429338 12 1 0.030077114 -0.011289701 -0.017286344 13 1 -0.015256954 -0.002240434 0.014292544 14 1 -0.000495135 -0.006505986 0.017871271 15 1 -0.002871977 0.013781922 -0.018420645 16 1 -0.006021684 -0.014451935 -0.010013318 ------------------------------------------------------------------- Cartesian Forces: Max 0.120492440 RMS 0.039242777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.174232747 RMS 0.041865721 Search for a saddle point. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.04639 -0.01374 0.00836 0.01511 0.01820 Eigenvalues --- 0.02286 0.02879 0.03220 0.03890 0.04330 Eigenvalues --- 0.05422 0.06122 0.07575 0.07928 0.08872 Eigenvalues --- 0.10897 0.11240 0.13282 0.15070 0.15346 Eigenvalues --- 0.15961 0.16000 0.16307 0.19520 0.21424 Eigenvalues --- 0.21528 0.21962 0.22245 0.22451 0.27446 Eigenvalues --- 0.31909 0.33994 0.35549 0.36434 0.36435 Eigenvalues --- 0.36690 0.36710 0.36717 0.36739 0.36756 Eigenvalues --- 0.53405 0.581521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D11 D20 D17 D14 D13 1 0.40539 -0.27193 0.25935 0.25052 0.24696 D3 D12 D4 D5 D8 1 -0.24138 0.23899 -0.23526 -0.21118 -0.20001 QST in optimization variable space. Eigenvectors 1 and 26 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.25512 0.25512 0.11228 0.21528 2 R2 -0.14203 -0.14203 -0.05723 -0.01374 3 R3 0.30373 0.30373 0.00520 0.00836 4 R4 -0.27114 -0.27114 0.01508 0.01511 5 R5 -0.00001 -0.00001 -0.01299 0.01820 6 R6 0.22087 0.22087 0.00638 0.02286 7 R7 0.09488 0.09488 0.00217 0.02879 8 R8 -0.00011 -0.00011 -0.00126 0.03220 9 R9 -0.27114 -0.27114 0.00731 0.03890 10 R10 -0.03019 -0.03019 -0.01921 0.04330 11 R11 0.10442 0.10442 0.02560 0.05422 12 R12 0.25512 0.25512 0.03527 0.06122 13 R13 -0.00001 -0.00001 0.00589 0.07575 14 R14 0.00022 0.00022 -0.00662 0.07928 15 R15 -0.26383 -0.26383 0.01622 0.08872 16 A1 0.20616 0.20616 -0.00659 0.10897 17 A2 -0.20041 -0.20041 -0.02564 0.11240 18 A3 0.02499 0.02499 -0.02779 0.13282 19 A4 0.02811 0.02811 -0.02358 0.15070 20 A5 -0.04762 -0.04762 0.00360 0.15346 21 A6 0.05010 0.05010 0.00257 0.15961 22 A7 0.03761 0.03761 -0.00117 0.16000 23 A8 0.12237 0.12237 -0.00797 0.16307 24 A9 0.00233 0.00233 0.12972 0.19520 25 A10 -0.17901 -0.17901 0.01007 0.21424 26 A11 -0.00969 -0.00969 -0.00976 -0.04639 27 A12 -0.03758 -0.03758 0.01765 0.21962 28 A13 0.03328 0.03328 0.00599 0.22245 29 A14 -0.10785 -0.10785 -0.00313 0.22451 30 A15 -0.12357 -0.12357 -0.00415 0.27446 31 A16 0.21541 0.21541 -0.02365 0.31909 32 A17 -0.13699 -0.13699 -0.00830 0.33994 33 A18 0.03899 0.03899 0.00048 0.35549 34 A19 0.02819 0.02819 -0.00023 0.36434 35 A20 0.05017 0.05017 -0.00130 0.36435 36 A21 -0.04751 -0.04751 -0.00074 0.36690 37 A22 -0.05141 -0.05141 0.00047 0.36710 38 A23 0.00358 0.00358 0.00128 0.36717 39 A24 0.07827 0.07827 0.00036 0.36739 40 D1 0.04642 0.04642 0.00251 0.36756 41 D2 -0.04153 -0.04153 0.00849 0.53405 42 D3 0.12932 0.12932 0.00373 0.58152 43 D4 0.04137 0.04137 0.000001000.00000 44 D5 -0.08027 -0.08027 0.000001000.00000 45 D6 0.05096 0.05096 0.000001000.00000 46 D7 -0.07584 -0.07584 0.000001000.00000 47 D8 -0.01870 -0.01870 0.000001000.00000 48 D9 0.11253 0.11253 0.000001000.00000 49 D10 -0.01427 -0.01427 0.000001000.00000 50 D11 -0.10204 -0.10204 0.000001000.00000 51 D12 0.09763 0.09763 0.000001000.00000 52 D13 0.08517 0.08517 0.000001000.00000 53 D14 -0.04210 -0.04210 0.000001000.00000 54 D15 0.15758 0.15758 0.000001000.00000 55 D16 0.14511 0.14511 0.000001000.00000 56 D17 -0.10584 -0.10584 0.000001000.00000 57 D18 0.09384 0.09384 0.000001000.00000 58 D19 0.08137 0.08137 0.000001000.00000 59 D20 0.08630 0.08630 0.000001000.00000 60 D21 0.02477 0.02477 0.000001000.00000 61 D22 0.10724 0.10724 0.000001000.00000 62 D23 0.04571 0.04571 0.000001000.00000 63 D24 -0.09773 -0.09773 0.000001000.00000 64 D25 -0.15926 -0.15926 0.000001000.00000 65 D26 -0.07996 -0.07996 0.000001000.00000 66 D27 0.00405 0.00405 0.000001000.00000 67 D28 0.00795 0.00795 0.000001000.00000 68 D29 0.09197 0.09197 0.000001000.00000 RFO step: Lambda0=2.631857523D-01 Lambda=-1.17086330D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.140 Iteration 1 RMS(Cart)= 0.07624813 RMS(Int)= 0.00248882 Iteration 2 RMS(Cart)= 0.00302978 RMS(Int)= 0.00079490 Iteration 3 RMS(Cart)= 0.00000854 RMS(Int)= 0.00079489 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00079489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43446 0.04689 0.00000 -0.08048 -0.08048 2.35398 R2 2.07997 -0.01338 0.00000 0.04676 0.04676 2.12673 R3 1.96328 0.02862 0.00000 -0.09462 -0.09462 1.86866 R4 3.02297 -0.05870 0.00000 0.09268 0.09268 3.11565 R5 2.03401 -0.00202 0.00000 -0.00048 -0.00048 2.03352 R6 3.69231 0.02148 0.00000 -0.08951 -0.08951 3.60280 R7 1.99632 0.01241 0.00000 -0.02933 -0.02933 1.96699 R8 2.03013 0.00280 0.00000 0.00124 0.00124 2.03137 R9 3.02236 -0.05025 0.00000 0.09647 0.09647 3.11883 R10 2.04120 -0.00540 0.00000 0.00967 0.00967 2.05087 R11 1.99259 0.01786 0.00000 -0.03116 -0.03116 1.96143 R12 2.43391 0.05214 0.00000 -0.08037 -0.08037 2.35354 R13 2.03405 -0.00180 0.00000 -0.00024 -0.00024 2.03381 R14 2.07129 -0.01694 0.00000 -0.00291 -0.00291 2.06838 R15 2.12317 -0.02822 0.00000 0.08564 0.08564 2.20881 A1 1.99416 0.01597 0.00000 -0.06245 -0.06217 1.93199 A2 2.19966 -0.00528 0.00000 0.07605 0.07631 2.27596 A3 1.93600 0.00187 0.00000 -0.00706 -0.00674 1.92927 A4 2.09446 0.03345 0.00000 -0.00237 -0.00237 2.09209 A5 2.07408 -0.00672 0.00000 0.01924 0.01921 2.09328 A6 2.02866 -0.01668 0.00000 -0.01921 -0.01920 2.00947 A7 1.83255 0.17423 0.00000 0.03605 0.03660 1.86914 A8 2.21043 -0.05059 0.00000 -0.05234 -0.05432 2.15611 A9 1.90944 -0.00634 0.00000 -0.01209 -0.01333 1.89611 A10 1.80205 -0.08289 0.00000 0.04661 0.04763 1.84968 A11 1.58200 -0.01568 0.00000 0.00973 0.01008 1.59208 A12 1.99929 0.01334 0.00000 0.00999 0.00808 2.00738 A13 1.80716 0.17410 0.00000 0.03865 0.03892 1.84608 A14 1.63692 -0.03438 0.00000 0.04405 0.04585 1.68277 A15 1.80067 -0.07926 0.00000 0.02253 0.02139 1.82205 A16 2.17871 -0.03203 0.00000 -0.07599 -0.07776 2.10095 A17 1.97793 -0.02959 0.00000 0.02840 0.02597 2.00391 A18 1.96830 0.01853 0.00000 -0.01667 -0.01881 1.94949 A19 2.09321 0.05236 0.00000 0.00936 0.00937 2.10257 A20 2.03070 -0.03517 0.00000 -0.02957 -0.02956 2.00113 A21 2.07195 -0.00480 0.00000 0.01951 0.01953 2.09148 A22 2.14892 -0.00737 0.00000 0.02079 0.02080 2.16972 A23 2.06680 0.00959 0.00000 0.00498 0.00499 2.07179 A24 1.91809 0.00346 0.00000 -0.02669 -0.02668 1.89141 D1 3.05580 0.00298 0.00000 -0.01554 -0.01551 3.04029 D2 0.36383 -0.01745 0.00000 -0.00493 -0.00482 0.35901 D3 -0.70876 0.02754 0.00000 -0.01216 -0.01227 -0.72103 D4 2.88246 0.00710 0.00000 -0.00155 -0.00158 2.88088 D5 -1.02310 -0.03214 0.00000 0.00101 0.00043 -1.02267 D6 -3.11180 -0.05106 0.00000 -0.06443 -0.06324 3.10814 D7 0.65455 0.01533 0.00000 0.02184 0.02114 0.67570 D8 1.68013 -0.01017 0.00000 0.00010 -0.00042 1.67971 D9 -0.40857 -0.02909 0.00000 -0.06534 -0.06409 -0.47266 D10 -2.92540 0.03730 0.00000 0.02094 0.02030 -2.90511 D11 -0.32175 0.00452 0.00000 0.01042 0.00970 -0.31204 D12 1.89847 0.00468 0.00000 -0.04450 -0.04471 1.85377 D13 -2.38714 -0.00008 0.00000 -0.04519 -0.04579 -2.43292 D14 2.02156 -0.00301 0.00000 -0.00254 -0.00231 2.01925 D15 -2.04141 -0.00285 0.00000 -0.05746 -0.05672 -2.09813 D16 -0.04383 -0.00761 0.00000 -0.05815 -0.05780 -0.10163 D17 -2.24686 -0.00369 0.00000 0.01618 0.01604 -2.23082 D18 -0.02664 -0.00353 0.00000 -0.03873 -0.03837 -0.06501 D19 1.97094 -0.00829 0.00000 -0.03942 -0.03945 1.93149 D20 1.11042 0.06259 0.00000 0.02251 0.02122 1.13164 D21 -1.58907 0.03509 0.00000 0.01951 0.01824 -1.57083 D22 -0.71347 -0.01524 0.00000 -0.03199 -0.03053 -0.74399 D23 2.87023 -0.04275 0.00000 -0.03499 -0.03351 2.83672 D24 3.04851 0.05400 0.00000 0.08232 0.08212 3.13064 D25 0.34903 0.02650 0.00000 0.07932 0.07914 0.42817 D26 0.68219 -0.01126 0.00000 0.01077 0.01076 0.69295 D27 -3.07717 0.00082 0.00000 -0.00017 -0.00018 -3.07735 D28 -2.91182 0.00979 0.00000 0.00154 0.00155 -2.91027 D29 -0.38800 0.02187 0.00000 -0.00940 -0.00939 -0.39739 Item Value Threshold Converged? Maximum Force 0.174233 0.000450 NO RMS Force 0.041866 0.000300 NO Maximum Displacement 0.278779 0.001800 NO RMS Displacement 0.077128 0.001200 NO Predicted change in Energy= 7.166889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450997 1.116619 1.162820 2 6 0 -0.331689 0.180941 1.415044 3 6 0 0.045174 -1.353950 0.945572 4 6 0 0.264250 -1.322928 -0.948062 5 6 0 -0.466337 0.065047 -1.461511 6 6 0 -0.019238 1.176836 -1.122189 7 1 0 -0.002539 2.104259 1.455109 8 1 0 -1.383004 0.377441 1.533805 9 1 0 -1.508929 -0.040589 -1.706768 10 1 0 1.045990 1.420279 -1.058597 11 1 0 -0.597931 2.138264 -1.449278 12 1 0 1.437555 1.158800 1.215290 13 1 0 -0.552038 -2.181240 1.151415 14 1 0 1.099490 -1.507707 1.088057 15 1 0 1.346398 -1.405216 -0.946310 16 1 0 -0.186686 -2.198996 -1.274396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.245675 0.000000 3 C 2.513086 1.648733 0.000000 4 C 3.231421 2.863745 1.906517 0.000000 5 C 2.972275 2.882036 2.840642 1.650412 0.000000 6 C 2.333669 2.743534 3.268740 2.521806 1.245437 7 H 1.125416 1.951691 3.495871 4.194284 3.588896 8 H 2.011858 1.076095 2.320221 3.429922 3.147982 9 H 3.662646 3.343752 3.342912 2.316072 1.076248 10 H 2.319681 3.090770 3.565765 2.854561 2.070297 11 H 2.994505 3.479416 4.283042 3.602002 2.077425 12 H 0.988852 2.031337 2.885374 3.495098 3.462133 13 H 3.447040 2.387039 1.040885 2.410566 3.446814 14 H 2.704296 2.237571 1.074953 2.208518 3.380187 15 H 3.407319 3.302705 2.296743 1.085274 2.390212 16 H 4.164128 3.594191 2.386655 1.037946 2.288909 6 7 8 9 10 6 C 0.000000 7 H 2.739134 0.000000 8 H 3.090824 2.212188 0.000000 9 H 2.010731 4.106952 3.269850 0.000000 10 H 1.094540 2.808195 3.702442 3.013615 0.000000 11 H 1.168852 2.964981 3.551847 2.375630 1.835922 12 H 2.754338 1.739332 2.944066 4.319575 2.322123 13 H 4.090211 4.331245 2.717273 3.696922 4.517609 14 H 3.652877 3.794139 3.148849 4.094793 3.630990 15 H 2.926242 4.461262 4.096153 3.254750 2.843638 16 H 3.383408 5.099226 3.994396 2.567877 3.829518 11 12 13 14 15 11 H 0.000000 12 H 3.493204 0.000000 13 H 5.042204 3.888242 0.000000 14 H 4.755250 2.690861 1.784715 0.000000 15 H 4.073038 3.354848 2.933721 2.051856 0.000000 16 H 4.360221 4.484583 2.453234 2.777285 1.757291 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 1.409103 0.855863 -0.355640 2 6 0 1.393484 -0.085344 0.460197 3 6 0 0.645732 -1.500997 0.066349 4 6 0 -1.174344 -1.084906 -0.319654 5 6 0 -1.444440 0.402826 0.341831 6 6 0 -0.843552 1.404552 -0.090132 7 1 0 1.863130 1.775800 0.107109 8 1 0 1.462814 0.116934 1.514833 9 1 0 -1.792358 0.384978 1.360136 10 1 0 -0.641842 1.594083 -1.149098 11 1 0 -1.008859 2.431556 0.442928 12 1 0 1.551235 0.853542 -1.334222 13 1 0 0.623096 -2.332753 0.691738 14 1 0 0.840125 -1.715806 -0.968829 15 1 0 -1.099756 -1.201557 -1.396059 16 1 0 -1.713482 -1.858744 0.113748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2425832 3.6540314 2.2770216 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 225.0307742699 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= 6.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966588 0.000869 -0.003528 -0.256308 Ang= 29.71 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=4724311. 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) = -231.531467290 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.026233344 0.133110798 0.067555961 2 6 -0.067459494 -0.172187443 -0.017211947 3 6 0.028677516 0.085441891 -0.059980878 4 6 -0.028211643 0.072906766 0.056788472 5 6 -0.018811680 -0.168030379 0.008379845 6 6 0.048306686 0.168625846 -0.057797307 7 1 0.016926456 -0.013879142 -0.019972398 8 1 0.001786949 -0.004913916 0.004191199 9 1 0.002900166 -0.007237440 -0.004107097 10 1 -0.014262074 -0.009564212 0.011691937 11 1 0.018231762 -0.039104579 0.025446062 12 1 0.081805389 -0.010481602 -0.018795077 13 1 -0.020927021 -0.014816545 0.014941068 14 1 -0.000938898 -0.006956379 0.020202634 15 1 -0.006222989 0.011722166 -0.015413291 16 1 -0.015567781 -0.024635830 -0.015919184 ------------------------------------------------------------------- Cartesian Forces: Max 0.172187443 RMS 0.056869871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121409977 RMS 0.037505791 Search for a saddle point. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.06081 -0.00732 0.00909 0.01592 0.01945 Eigenvalues --- 0.02341 0.02870 0.03156 0.03845 0.04812 Eigenvalues --- 0.05489 0.06593 0.07382 0.08005 0.09564 Eigenvalues --- 0.10825 0.11915 0.12971 0.13247 0.15099 Eigenvalues --- 0.15312 0.15973 0.16000 0.16281 0.20854 Eigenvalues --- 0.22024 0.22251 0.22446 0.27428 0.30821 Eigenvalues --- 0.33988 0.35487 0.36434 0.36434 0.36636 Eigenvalues --- 0.36699 0.36712 0.36737 0.36753 0.44742 Eigenvalues --- 0.57661 0.581491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D11 R6 D12 D14 D13 1 0.38793 0.27978 0.27034 0.26029 0.25768 D17 D3 D4 D20 D5 1 0.25430 -0.24418 -0.23773 -0.19873 -0.17153 QST in optimization variable space. Eigenvectors 1 and 18 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.25639 0.25639 0.17177 0.12971 2 R2 -0.14311 -0.14311 -0.01454 -0.00732 3 R3 0.30531 0.30531 -0.00065 0.00909 4 R4 -0.27441 -0.27441 0.00656 0.01592 5 R5 0.00002 0.00002 -0.00605 0.01945 6 R6 0.20940 0.20940 0.00553 0.02341 7 R7 0.09592 0.09592 -0.00639 0.02870 8 R8 0.00020 0.00020 -0.00753 0.03156 9 R9 -0.27444 -0.27444 0.00653 0.03845 10 R10 -0.03010 -0.03010 -0.00294 0.04812 11 R11 0.10551 0.10551 0.00130 0.05489 12 R12 0.25640 0.25640 0.02169 0.06593 13 R13 0.00001 0.00001 0.00773 0.07382 14 R14 -0.00040 -0.00040 -0.00134 0.08005 15 R15 -0.26581 -0.26581 -0.00739 0.09564 16 A1 0.20717 0.20717 -0.01571 0.10825 17 A2 -0.20367 -0.20367 0.01055 0.11915 18 A3 0.02465 0.02465 0.00711 -0.06081 19 A4 0.02986 0.02986 -0.03133 0.13247 20 A5 -0.04645 -0.04645 -0.01218 0.15099 21 A6 0.05032 0.05032 -0.00550 0.15312 22 A7 0.03739 0.03739 0.00387 0.15973 23 A8 0.12952 0.12952 -0.00016 0.16000 24 A9 0.00756 0.00756 -0.01012 0.16281 25 A10 -0.18292 -0.18292 -0.04800 0.20854 26 A11 -0.00788 -0.00788 -0.00633 0.22024 27 A12 -0.03580 -0.03580 -0.00037 0.22251 28 A13 0.03540 0.03540 0.01040 0.22446 29 A14 -0.11009 -0.11009 0.00353 0.27428 30 A15 -0.11961 -0.11961 0.04949 0.30821 31 A16 0.22142 0.22142 -0.00558 0.33988 32 A17 -0.12704 -0.12704 0.00618 0.35487 33 A18 0.04270 0.04270 -0.00084 0.36434 34 A19 0.02967 0.02967 -0.00076 0.36434 35 A20 0.05040 0.05040 0.01336 0.36636 36 A21 -0.04651 -0.04651 -0.00311 0.36699 37 A22 -0.05141 -0.05141 0.00230 0.36712 38 A23 0.00503 0.00503 -0.00039 0.36737 39 A24 0.08082 0.08082 0.00416 0.36753 40 D1 0.04760 0.04760 0.09263 0.44742 41 D2 -0.04816 -0.04816 -0.00331 0.57661 42 D3 0.14123 0.14123 0.00204 0.58149 43 D4 0.04548 0.04548 0.000001000.00000 44 D5 -0.09121 -0.09121 0.000001000.00000 45 D6 0.03163 0.03163 0.000001000.00000 46 D7 -0.08311 -0.08311 0.000001000.00000 47 D8 -0.02413 -0.02413 0.000001000.00000 48 D9 0.09870 0.09870 0.000001000.00000 49 D10 -0.01604 -0.01604 0.000001000.00000 50 D11 -0.14622 -0.14622 0.000001000.00000 51 D12 0.06063 0.06063 0.000001000.00000 52 D13 0.04055 0.04055 0.000001000.00000 53 D14 -0.08581 -0.08581 0.000001000.00000 54 D15 0.12104 0.12104 0.000001000.00000 55 D16 0.10096 0.10096 0.000001000.00000 56 D17 -0.15658 -0.15658 0.000001000.00000 57 D18 0.05027 0.05027 0.000001000.00000 58 D19 0.03020 0.03020 0.000001000.00000 59 D20 0.10542 0.10542 0.000001000.00000 60 D21 0.03837 0.03837 0.000001000.00000 61 D22 0.11225 0.11225 0.000001000.00000 62 D23 0.04520 0.04520 0.000001000.00000 63 D24 -0.08408 -0.08408 0.000001000.00000 64 D25 -0.15113 -0.15113 0.000001000.00000 65 D26 -0.09090 -0.09090 0.000001000.00000 66 D27 0.00265 0.00265 0.000001000.00000 67 D28 0.00489 0.00489 0.000001000.00000 68 D29 0.09844 0.09844 0.000001000.00000 RFO step: Lambda0=2.484657827D-01 Lambda=-5.10599300D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.230 Iteration 1 RMS(Cart)= 0.07510156 RMS(Int)= 0.00348835 Iteration 2 RMS(Cart)= 0.00474139 RMS(Int)= 0.00079311 Iteration 3 RMS(Cart)= 0.00001281 RMS(Int)= 0.00079304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35398 0.12141 0.00000 -0.05589 -0.05589 2.29810 R2 2.12673 -0.02419 0.00000 0.04475 0.04475 2.17147 R3 1.86866 0.08017 0.00000 -0.07886 -0.07886 1.78980 R4 3.11565 -0.06070 0.00000 0.07789 0.07789 3.19355 R5 2.03352 -0.00218 0.00000 -0.00065 -0.00065 2.03287 R6 3.60280 -0.01050 0.00000 -0.10798 -0.10798 3.49482 R7 1.96699 0.02674 0.00000 -0.02411 -0.02411 1.94288 R8 2.03137 0.00275 0.00000 -0.00066 -0.00066 2.03071 R9 3.11883 -0.05752 0.00000 0.07383 0.07383 3.19265 R10 2.05087 -0.00712 0.00000 0.01003 0.01003 2.06090 R11 1.96143 0.03256 0.00000 -0.02809 -0.02809 1.93334 R12 2.35354 0.12022 0.00000 -0.06084 -0.06084 2.29269 R13 2.03381 -0.00116 0.00000 0.00014 0.00014 2.03395 R14 2.06838 -0.01533 0.00000 -0.00416 -0.00416 2.06423 R15 2.20881 -0.04831 0.00000 0.08176 0.08176 2.29057 A1 1.93199 0.02789 0.00000 -0.05645 -0.05616 1.87582 A2 2.27596 -0.01248 0.00000 0.06162 0.06188 2.33784 A3 1.92927 -0.00137 0.00000 -0.00905 -0.00873 1.92054 A4 2.09209 0.02408 0.00000 -0.00018 -0.00017 2.09191 A5 2.09328 -0.00267 0.00000 0.02998 0.03000 2.12328 A6 2.00947 -0.01308 0.00000 -0.02888 -0.02888 1.98059 A7 1.86914 0.11203 0.00000 0.01643 0.01681 1.88596 A8 2.15611 -0.03687 0.00000 -0.08114 -0.08179 2.07432 A9 1.89611 -0.00865 0.00000 0.01386 0.01269 1.90880 A10 1.84968 -0.05130 0.00000 0.05340 0.05386 1.90354 A11 1.59208 -0.00033 0.00000 0.03140 0.03084 1.62292 A12 2.00738 0.00732 0.00000 0.00615 0.00360 2.01098 A13 1.84608 0.11496 0.00000 0.02627 0.02512 1.87120 A14 1.68277 -0.01624 0.00000 0.03862 0.03963 1.72240 A15 1.82205 -0.04971 0.00000 0.04784 0.04514 1.86720 A16 2.10095 -0.02542 0.00000 -0.11713 -0.11761 1.98334 A17 2.00391 -0.02764 0.00000 0.05228 0.04902 2.05292 A18 1.94949 0.01467 0.00000 -0.01603 -0.01824 1.93125 A19 2.10257 0.03673 0.00000 -0.00397 -0.00402 2.09855 A20 2.00113 -0.02411 0.00000 -0.01942 -0.01942 1.98171 A21 2.09148 -0.00331 0.00000 0.01596 0.01584 2.10732 A22 2.16972 -0.00109 0.00000 0.02859 0.02854 2.19826 A23 2.07179 0.00804 0.00000 0.00148 0.00143 2.07322 A24 1.89141 0.00416 0.00000 -0.02167 -0.02173 1.86968 D1 3.04029 -0.00198 0.00000 -0.02318 -0.02310 3.01719 D2 0.35901 -0.01908 0.00000 -0.01800 -0.01794 0.34108 D3 -0.72103 0.02755 0.00000 -0.04270 -0.04276 -0.76379 D4 2.88088 0.01046 0.00000 -0.03752 -0.03760 2.84329 D5 -1.02267 -0.02779 0.00000 -0.06474 -0.06506 -1.08773 D6 3.10814 -0.03559 0.00000 -0.09299 -0.09224 3.01591 D7 0.67570 0.01130 0.00000 -0.01867 -0.01908 0.65662 D8 1.67971 -0.00943 0.00000 -0.05517 -0.05551 1.62421 D9 -0.47266 -0.01723 0.00000 -0.08342 -0.08268 -0.55534 D10 -2.90511 0.02965 0.00000 -0.00910 -0.00952 -2.91463 D11 -0.31204 -0.00047 0.00000 0.11240 0.11279 -0.19926 D12 1.85377 0.00265 0.00000 0.00950 0.00925 1.86302 D13 -2.43292 0.00087 0.00000 0.01684 0.01669 -2.41623 D14 2.01925 -0.00533 0.00000 0.05932 0.05940 2.07865 D15 -2.09813 -0.00221 0.00000 -0.04357 -0.04413 -2.14226 D16 -0.10163 -0.00399 0.00000 -0.03624 -0.03670 -0.13833 D17 -2.23082 -0.00627 0.00000 0.08507 0.08577 -2.14505 D18 -0.06501 -0.00315 0.00000 -0.01783 -0.01776 -0.08277 D19 1.93149 -0.00493 0.00000 -0.01050 -0.01033 1.92116 D20 1.13164 0.03812 0.00000 -0.05781 -0.05895 1.07269 D21 -1.57083 0.01800 0.00000 -0.04427 -0.04557 -1.61640 D22 -0.74399 -0.01015 0.00000 -0.06846 -0.06737 -0.81137 D23 2.83672 -0.03026 0.00000 -0.05492 -0.05399 2.78273 D24 3.13064 0.03636 0.00000 0.04452 0.04481 -3.10774 D25 0.42817 0.01625 0.00000 0.05806 0.05819 0.48636 D26 0.69295 -0.01926 0.00000 -0.01938 -0.01930 0.67366 D27 -3.07735 0.00336 0.00000 -0.01135 -0.01124 -3.08859 D28 -2.91027 -0.00252 0.00000 -0.04271 -0.04283 -2.95310 D29 -0.39739 0.02010 0.00000 -0.03468 -0.03477 -0.43216 Item Value Threshold Converged? Maximum Force 0.121410 0.000450 NO RMS Force 0.037506 0.000300 NO Maximum Displacement 0.227431 0.001800 NO RMS Displacement 0.075318 0.001200 NO Predicted change in Energy= 3.034784D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422529 1.124089 1.183412 2 6 0 -0.321014 0.191379 1.420252 3 6 0 0.097826 -1.366970 0.918196 4 6 0 0.200361 -1.366172 -0.928338 5 6 0 -0.465087 0.090925 -1.465352 6 6 0 0.034061 1.147525 -1.139161 7 1 0 -0.122890 2.087226 1.492122 8 1 0 -1.380333 0.331361 1.544703 9 1 0 -1.514793 0.025720 -1.694117 10 1 0 1.103541 1.351071 -1.049764 11 1 0 -0.496985 2.177957 -1.493321 12 1 0 1.359586 1.248888 1.241625 13 1 0 -0.483157 -2.158961 1.221936 14 1 0 1.157237 -1.505666 1.033035 15 1 0 1.284728 -1.416550 -1.033107 16 1 0 -0.234148 -2.233961 -1.252122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.216100 0.000000 3 C 2.526093 1.689952 0.000000 4 C 3.272651 2.865950 1.849378 0.000000 5 C 2.978463 2.890944 2.850198 1.689479 0.000000 6 C 2.354953 2.755157 3.249534 2.527998 1.213241 7 H 1.149094 1.907526 3.508501 4.229548 3.584546 8 H 2.002314 1.075751 2.337048 3.390596 3.155299 9 H 3.638655 3.339438 3.371099 2.337849 1.076322 10 H 2.345713 3.078185 3.503152 2.865988 2.054574 11 H 3.020106 3.530774 4.328478 3.656002 2.087463 12 H 0.947121 1.993652 2.922218 3.590415 3.463818 13 H 3.405902 2.364258 1.028128 2.391524 3.504829 14 H 2.734597 2.283664 1.074605 2.186791 3.379790 15 H 3.480114 3.344071 2.284465 1.090581 2.349717 16 H 4.199947 3.609903 2.360542 1.023080 2.346039 6 7 8 9 10 6 C 0.000000 7 H 2.798450 0.000000 8 H 3.141617 2.160321 0.000000 9 H 1.991324 4.042193 3.255987 0.000000 10 H 1.092341 2.916717 3.733724 3.004566 0.000000 11 H 1.212118 3.010157 3.663305 2.389221 1.855308 12 H 2.726799 1.721422 2.905317 4.286814 2.307913 13 H 4.095747 4.269999 2.666610 3.786881 4.471974 14 H 3.608238 3.841661 3.174230 4.113666 3.535800 15 H 2.854802 4.542534 4.099128 3.217825 2.773595 16 H 3.393987 5.120147 3.964448 2.634686 3.831816 11 12 13 14 15 11 H 0.000000 12 H 3.433650 0.000000 13 H 5.116802 3.874212 0.000000 14 H 4.763193 2.769842 1.775773 0.000000 15 H 4.038165 3.504935 2.960035 2.071989 0.000000 16 H 4.426317 4.570448 2.487688 2.772780 1.738710 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 1.490130 0.752642 -0.327703 2 6 0 1.394802 -0.180209 0.446636 3 6 0 0.504468 -1.548590 0.009858 4 6 0 -1.252355 -1.031340 -0.247489 5 6 0 -1.402754 0.542106 0.349157 6 6 0 -0.752796 1.444307 -0.136170 7 1 0 2.016976 1.609649 0.227626 8 1 0 1.472506 -0.041031 1.510512 9 1 0 -1.720177 0.583739 1.376765 10 1 0 -0.527785 1.573832 -1.197208 11 1 0 -0.839303 2.552088 0.348152 12 1 0 1.652850 0.820464 -1.258273 13 1 0 0.525468 -2.371527 0.625798 14 1 0 0.655845 -1.753971 -1.034019 15 1 0 -1.283889 -1.091103 -1.335974 16 1 0 -1.841456 -1.755644 0.170883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2304820 3.6536299 2.2547133 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 225.3088973347 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= 6.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999276 0.001401 -0.003086 0.037893 Ang= 4.36 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=4724327. 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) = -231.495750802 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0002 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 -0.063611547 0.179074303 0.063144304 2 6 -0.090840883 -0.227594570 -0.015236919 3 6 0.023243671 0.094978470 -0.060358526 4 6 -0.000856005 0.095735468 0.056376109 5 6 -0.064277224 -0.229109259 -0.001864947 6 6 0.078866926 0.234046539 -0.048507717 7 1 0.026912487 -0.015965030 -0.023230727 8 1 0.002524732 -0.004357952 0.004079333 9 1 0.002806776 -0.005678433 -0.006687268 10 1 -0.013556178 -0.009958440 0.012100495 11 1 0.021285943 -0.052484829 0.029949261 12 1 0.137969541 0.000749424 -0.017074839 13 1 -0.024938851 -0.026988579 0.016543587 14 1 0.000158144 -0.004827586 0.021243786 15 1 -0.009289803 0.006579837 -0.009831226 16 1 -0.026397730 -0.034199363 -0.020644707 ------------------------------------------------------------------- Cartesian Forces: Max 0.234046539 RMS 0.075833593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.183338772 RMS 0.047283049 Search for a saddle point. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09783 -0.01938 0.00993 0.01294 0.01850 Eigenvalues --- 0.02052 0.02459 0.02968 0.03615 0.03992 Eigenvalues --- 0.05085 0.05425 0.06717 0.07258 0.08032 Eigenvalues --- 0.09656 0.12093 0.12233 0.14353 0.15166 Eigenvalues --- 0.15557 0.16005 0.16159 0.16292 0.22079 Eigenvalues --- 0.22203 0.22510 0.22987 0.27446 0.33991 Eigenvalues --- 0.35691 0.36284 0.36434 0.36437 0.36699 Eigenvalues --- 0.36711 0.36738 0.36749 0.38300 0.46859 Eigenvalues --- 0.58205 0.706981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D11 R6 D12 D13 D5 1 0.34627 0.32403 0.29146 0.25853 -0.25841 D14 D8 D17 D4 D15 1 0.23108 -0.20071 0.19273 -0.19101 0.17627 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25523 0.01894 0.06481 -0.09783 2 R2 -0.14232 -0.02717 -0.04808 -0.01938 3 R3 0.30393 -0.00119 -0.00356 0.00993 4 R4 -0.27231 -0.12915 -0.00305 0.01294 5 R5 0.00001 0.00094 0.01481 0.01850 6 R6 0.21443 0.32403 0.01732 0.02052 7 R7 0.09523 0.00954 0.00069 0.02459 8 R8 0.00006 -0.00923 -0.00727 0.02968 9 R9 -0.27231 -0.14340 -0.01226 0.03615 10 R10 -0.03009 -0.00174 -0.03116 0.03992 11 R11 0.10479 -0.00043 -0.00011 0.05085 12 R12 0.25524 0.00904 0.00642 0.05425 13 R13 0.00000 0.00063 0.04496 0.06717 14 R14 -0.00010 -0.00062 0.00687 0.07258 15 R15 -0.26436 -0.04983 -0.00132 0.08032 16 A1 0.20339 0.01887 -0.01637 0.09656 17 A2 -0.20471 -0.12831 -0.00622 0.12093 18 A3 0.02131 0.00328 0.01615 0.12233 19 A4 0.02867 0.04412 -0.04718 0.14353 20 A5 -0.04625 0.00358 0.03228 0.15166 21 A6 0.04969 -0.02269 0.02660 0.15557 22 A7 0.03482 0.13241 -0.00451 0.16005 23 A8 0.13418 -0.07165 0.01981 0.16159 24 A9 0.00944 0.12002 -0.02504 0.16292 25 A10 -0.18497 -0.16628 -0.00403 0.22079 26 A11 -0.01148 0.00259 0.03088 0.22203 27 A12 -0.02408 0.00088 -0.00198 0.22510 28 A13 0.03830 0.15128 -0.11497 0.22987 29 A14 -0.11147 -0.11321 0.00674 0.27446 30 A15 -0.11353 -0.08778 -0.01243 0.33991 31 A16 0.22425 -0.05186 -0.03967 0.35691 32 A17 -0.11581 0.04018 -0.04382 0.36284 33 A18 0.05164 0.03698 0.00065 0.36434 34 A19 0.02913 0.00187 -0.00548 0.36437 35 A20 0.05008 0.03714 0.00144 0.36699 36 A21 -0.04554 -0.03986 0.00119 0.36711 37 A22 -0.05176 -0.04169 0.00367 0.36738 38 A23 0.00399 -0.02935 0.00044 0.36749 39 A24 0.07888 0.03598 0.13824 0.38300 40 D1 0.04707 0.05425 0.23172 0.46859 41 D2 -0.04668 -0.00295 0.01475 0.58205 42 D3 0.13723 -0.13381 0.21249 0.70698 43 D4 0.04348 -0.19101 0.000001000.00000 44 D5 -0.08221 -0.25841 0.000001000.00000 45 D6 0.03754 -0.09139 0.000001000.00000 46 D7 -0.07707 -0.15355 0.000001000.00000 47 D8 -0.01965 -0.20071 0.000001000.00000 48 D9 0.10010 -0.03369 0.000001000.00000 49 D10 -0.01451 -0.09584 0.000001000.00000 50 D11 -0.12621 0.34627 0.000001000.00000 51 D12 0.08527 0.29146 0.000001000.00000 52 D13 0.06106 0.25853 0.000001000.00000 53 D14 -0.06258 0.23108 0.000001000.00000 54 D15 0.14889 0.17627 0.000001000.00000 55 D16 0.12468 0.14334 0.000001000.00000 56 D17 -0.13845 0.19273 0.000001000.00000 57 D18 0.07302 0.13793 0.000001000.00000 58 D19 0.04882 0.10499 0.000001000.00000 59 D20 0.10107 -0.12669 0.000001000.00000 60 D21 0.03849 -0.11467 0.000001000.00000 61 D22 0.10716 -0.05280 0.000001000.00000 62 D23 0.04457 -0.04078 0.000001000.00000 63 D24 -0.09484 -0.09553 0.000001000.00000 64 D25 -0.15742 -0.08351 0.000001000.00000 65 D26 -0.08659 -0.02593 0.000001000.00000 66 D27 0.00273 -0.08342 0.000001000.00000 67 D28 0.00705 -0.01793 0.000001000.00000 68 D29 0.09638 -0.07542 0.000001000.00000 RFO step: Lambda0=3.227939367D-02 Lambda=-2.32251419D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.08359929 RMS(Int)= 0.00232929 Iteration 2 RMS(Cart)= 0.00352506 RMS(Int)= 0.00120161 Iteration 3 RMS(Cart)= 0.00001235 RMS(Int)= 0.00120161 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00120161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29810 0.18314 0.00000 0.08385 0.08385 2.38195 R2 2.17147 -0.03240 0.00000 0.00340 0.00340 2.17488 R3 1.78980 0.13555 0.00000 0.09670 0.09670 1.88650 R4 3.19355 -0.06253 0.00000 0.03050 0.03050 3.22405 R5 2.03287 -0.00258 0.00000 -0.00230 -0.00230 2.03058 R6 3.49482 -0.01150 0.00000 -0.18800 -0.18800 3.30682 R7 1.94288 0.03977 0.00000 0.02028 0.02028 1.96316 R8 2.03071 0.00305 0.00000 0.00359 0.00359 2.03430 R9 3.19265 -0.05962 0.00000 0.03195 0.03195 3.22461 R10 2.06090 -0.00860 0.00000 -0.00048 -0.00048 2.06042 R11 1.93334 0.04675 0.00000 0.02524 0.02524 1.95858 R12 2.29269 0.18334 0.00000 0.08413 0.08413 2.37682 R13 2.03395 -0.00097 0.00000 -0.00033 -0.00033 2.03362 R14 2.06423 -0.01414 0.00000 -0.00847 -0.00847 2.05575 R15 2.29057 -0.06269 0.00000 0.00513 0.00513 2.29570 A1 1.87582 0.03757 0.00000 0.01628 0.01476 1.89058 A2 2.33784 -0.01845 0.00000 0.04480 0.04340 2.38124 A3 1.92054 -0.00501 0.00000 -0.01391 -0.01556 1.90498 A4 2.09191 0.02576 0.00000 0.00902 0.00901 2.10092 A5 2.12328 -0.00383 0.00000 0.01460 0.01462 2.13791 A6 1.98059 -0.01335 0.00000 -0.02106 -0.02108 1.95950 A7 1.88596 0.11261 0.00000 0.04913 0.04946 1.93542 A8 2.07432 -0.03564 0.00000 -0.04945 -0.05198 2.02234 A9 1.90880 -0.01463 0.00000 -0.03847 -0.04084 1.86796 A10 1.90354 -0.05200 0.00000 0.04117 0.04184 1.94539 A11 1.62292 0.00072 0.00000 0.03750 0.03822 1.66113 A12 2.01098 0.00710 0.00000 -0.00924 -0.01278 1.99820 A13 1.87120 0.11887 0.00000 0.06009 0.06011 1.93131 A14 1.72240 -0.01307 0.00000 0.04832 0.05000 1.77240 A15 1.86720 -0.05186 0.00000 0.02791 0.02782 1.89502 A16 1.98334 -0.02262 0.00000 -0.06890 -0.07166 1.91168 A17 2.05292 -0.03855 0.00000 -0.01963 -0.02285 2.03008 A18 1.93125 0.01584 0.00000 -0.02222 -0.02563 1.90562 A19 2.09855 0.03381 0.00000 0.01306 0.01300 2.11155 A20 1.98171 -0.02054 0.00000 -0.02548 -0.02561 1.95610 A21 2.10732 -0.00311 0.00000 0.02030 0.02032 2.12764 A22 2.19826 -0.00246 0.00000 0.02561 0.02506 2.22332 A23 2.07322 0.00792 0.00000 0.01580 0.01524 2.08845 A24 1.86968 0.00522 0.00000 -0.01317 -0.01380 1.85588 D1 3.01719 -0.00203 0.00000 -0.04094 -0.04119 2.97599 D2 0.34108 -0.02030 0.00000 -0.04193 -0.04228 0.29879 D3 -0.76379 0.02943 0.00000 0.04210 0.04245 -0.72134 D4 2.84329 0.01116 0.00000 0.04110 0.04136 2.88464 D5 -1.08773 -0.03083 0.00000 -0.03326 -0.03339 -1.12111 D6 3.01591 -0.03225 0.00000 -0.09573 -0.09384 2.92207 D7 0.65662 0.01086 0.00000 0.01436 0.01270 0.66932 D8 1.62421 -0.01258 0.00000 -0.02403 -0.02423 1.59998 D9 -0.55534 -0.01400 0.00000 -0.08650 -0.08468 -0.64003 D10 -2.91463 0.02911 0.00000 0.02359 0.02186 -2.89277 D11 -0.19926 -0.00469 0.00000 -0.02350 -0.02375 -0.22301 D12 1.86302 0.00507 0.00000 -0.05801 -0.05772 1.80530 D13 -2.41623 0.00096 0.00000 -0.05393 -0.05463 -2.47086 D14 2.07865 -0.00548 0.00000 -0.02107 -0.02075 2.05790 D15 -2.14226 0.00428 0.00000 -0.05558 -0.05471 -2.19697 D16 -0.13833 0.00017 0.00000 -0.05150 -0.05162 -0.18995 D17 -2.14505 -0.01010 0.00000 -0.00538 -0.00556 -2.15060 D18 -0.08277 -0.00034 0.00000 -0.03990 -0.03952 -0.12229 D19 1.92116 -0.00445 0.00000 -0.03581 -0.03643 1.88473 D20 1.07269 0.03485 0.00000 0.03657 0.03579 1.10847 D21 -1.61640 0.01412 0.00000 0.01432 0.01374 -1.60266 D22 -0.81137 -0.00567 0.00000 -0.02227 -0.02007 -0.83144 D23 2.78273 -0.02640 0.00000 -0.04452 -0.04212 2.74061 D24 -3.10774 0.03498 0.00000 0.10751 0.10579 -3.00195 D25 0.48636 0.01424 0.00000 0.08526 0.08374 0.57010 D26 0.67366 -0.02059 0.00000 -0.04127 -0.04154 0.63211 D27 -3.08859 0.00266 0.00000 0.01024 0.01021 -3.07838 D28 -2.95310 -0.00185 0.00000 -0.02936 -0.02933 -2.98243 D29 -0.43216 0.02141 0.00000 0.02215 0.02242 -0.40974 Item Value Threshold Converged? Maximum Force 0.183339 0.000450 NO RMS Force 0.047283 0.000300 NO Maximum Displacement 0.312543 0.001800 NO RMS Displacement 0.085106 0.001200 NO Predicted change in Energy=-7.093606D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462776 1.134268 1.304953 2 6 0 -0.325621 0.164130 1.466370 3 6 0 0.077254 -1.383164 0.871114 4 6 0 0.181687 -1.372039 -0.875626 5 6 0 -0.483521 0.065932 -1.509262 6 6 0 0.027876 1.185291 -1.249523 7 1 0 -0.081209 2.098662 1.618935 8 1 0 -1.386514 0.294603 1.576410 9 1 0 -1.528026 -0.041220 -1.745104 10 1 0 1.084325 1.418362 -1.135383 11 1 0 -0.503227 2.198364 -1.658711 12 1 0 1.448598 1.281966 1.359064 13 1 0 -0.512616 -2.167587 1.211647 14 1 0 1.133405 -1.517128 1.030698 15 1 0 1.261052 -1.373228 -1.029826 16 1 0 -0.214775 -2.259350 -1.235756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.260473 0.000000 3 C 2.583468 1.706094 0.000000 4 C 3.333993 2.846423 1.749895 0.000000 5 C 3.155412 2.981437 2.842629 1.706388 0.000000 6 C 2.591735 2.922980 3.331142 2.589092 1.257758 7 H 1.150895 1.955869 3.564752 4.282256 3.752261 8 H 2.049048 1.074535 2.335585 3.354017 3.223207 9 H 3.827259 3.435333 3.349975 2.334564 1.076148 10 H 2.534220 3.214058 3.590093 2.944243 2.104041 11 H 3.293747 3.733067 4.423157 3.718885 2.137752 12 H 0.998293 2.099744 3.036708 3.693596 3.665940 13 H 3.444175 2.353031 1.038859 2.339158 3.520341 14 H 2.748611 2.268302 1.076507 2.135624 3.401754 15 H 3.517951 3.333467 2.239431 1.090325 2.311834 16 H 4.293125 3.631395 2.300410 1.036434 2.356686 6 7 8 9 10 6 C 0.000000 7 H 3.012341 0.000000 8 H 3.283249 2.227163 0.000000 9 H 2.042244 4.241360 3.341446 0.000000 10 H 1.087858 3.067172 3.836887 3.053935 0.000000 11 H 1.214834 3.306207 3.856230 2.464429 1.844613 12 H 2.971957 1.753521 3.009981 4.499664 2.524592 13 H 4.194196 4.307304 2.638015 3.780855 4.573598 14 H 3.704683 3.859436 3.151215 4.119053 3.648482 15 H 2.848686 4.568547 4.072313 3.172511 2.799169 16 H 3.453204 5.211465 3.975415 2.627577 3.901704 11 12 13 14 15 11 H 0.000000 12 H 3.708959 0.000000 13 H 5.224994 3.970832 0.000000 14 H 4.869945 2.835860 1.779107 0.000000 15 H 4.032920 3.576595 2.966666 2.069484 0.000000 16 H 4.487015 4.694765 2.467167 2.739580 1.733690 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 1.493241 0.963760 -0.317492 2 6 0 1.439229 -0.016311 0.473289 3 6 0 0.672091 -1.465006 0.000491 4 6 0 -1.037309 -1.206396 -0.270066 5 6 0 -1.521582 0.309621 0.345508 6 6 0 -1.058027 1.378707 -0.127911 7 1 0 1.887121 1.875966 0.263281 8 1 0 1.464451 0.101451 1.541054 9 1 0 -1.869246 0.241213 1.361650 10 1 0 -0.811281 1.588989 -1.166339 11 1 0 -1.368521 2.441729 0.371489 12 1 0 1.661975 1.098340 -1.292175 13 1 0 0.839901 -2.287471 0.612553 14 1 0 0.911568 -1.624490 -1.036854 15 1 0 -1.085950 -1.189989 -1.359182 16 1 0 -1.555875 -2.031992 0.081611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1289178 3.4082725 2.1397641 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 220.9110818132 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= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997352 -0.008862 0.007390 -0.071804 Ang= -8.34 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=4723805. 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) = -231.553541969 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0028 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 -0.056822090 0.116977728 0.070179341 2 6 -0.032343269 -0.150985620 -0.048674198 3 6 0.023375877 0.087587092 -0.040458311 4 6 -0.001388974 0.087529880 0.035079563 5 6 -0.027330075 -0.145230759 0.035818898 6 6 0.033362243 0.149209797 -0.066347631 7 1 0.025518292 -0.020139422 -0.019290008 8 1 0.002836852 0.000652867 0.004475195 9 1 0.003097749 -0.000202886 -0.006835423 10 1 -0.010673487 -0.012834519 0.014462185 11 1 0.019392172 -0.054141003 0.030130048 12 1 0.070505023 -0.010276357 -0.018165335 13 1 -0.019046644 -0.020369036 0.011946888 14 1 -0.001292559 -0.007117179 0.020562622 15 1 -0.008107757 0.003432130 -0.005966334 16 1 -0.021083354 -0.024092712 -0.016917500 ------------------------------------------------------------------- Cartesian Forces: Max 0.150985620 RMS 0.052468630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086952212 RMS 0.028238360 Search for a saddle point. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.13442 0.00070 0.01096 0.01830 0.01886 Eigenvalues --- 0.02163 0.02423 0.02965 0.03441 0.03812 Eigenvalues --- 0.04828 0.05499 0.06537 0.07039 0.08536 Eigenvalues --- 0.09772 0.12516 0.12696 0.14536 0.15190 Eigenvalues --- 0.15539 0.16016 0.16142 0.16342 0.22085 Eigenvalues --- 0.22134 0.22498 0.22592 0.27448 0.33986 Eigenvalues --- 0.35603 0.36429 0.36435 0.36456 0.36699 Eigenvalues --- 0.36711 0.36739 0.36749 0.39364 0.56310 Eigenvalues --- 0.58415 0.868991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D11 D12 D13 D14 1 0.43162 0.31590 0.29117 0.24238 0.22225 D15 D4 A10 D5 D17 1 0.19752 -0.19259 -0.18768 -0.18309 0.16455 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25455 0.04452 0.03437 -0.13442 2 R2 -0.14195 -0.01711 -0.01663 0.00070 3 R3 0.30310 0.01088 -0.00598 0.01096 4 R4 -0.27153 -0.11712 0.01195 0.01830 5 R5 0.00001 0.00245 -0.01332 0.01886 6 R6 0.21542 0.43162 0.01677 0.02163 7 R7 0.09493 0.00123 -0.01305 0.02423 8 R8 0.00002 -0.01048 -0.00897 0.02965 9 R9 -0.27153 -0.12953 -0.01130 0.03441 10 R10 -0.03004 -0.00184 -0.02716 0.03812 11 R11 0.10446 -0.00834 -0.00521 0.04828 12 R12 0.25455 0.03572 0.00444 0.05499 13 R13 0.00000 0.00182 0.04046 0.06537 14 R14 -0.00004 0.00323 0.00832 0.07039 15 R15 -0.26368 -0.03392 0.00388 0.08536 16 A1 0.20198 0.00678 -0.01783 0.09772 17 A2 -0.20478 -0.10737 -0.01149 0.12516 18 A3 0.02003 0.00604 0.01879 0.12696 19 A4 0.02811 0.03872 -0.07897 0.14536 20 A5 -0.04628 0.00514 0.01760 0.15190 21 A6 0.04932 -0.02396 0.02395 0.15539 22 A7 0.03214 0.14182 0.00414 0.16016 23 A8 0.14095 -0.04090 0.01692 0.16142 24 A9 0.01326 0.12626 -0.00306 0.16342 25 A10 -0.18688 -0.18768 0.05544 0.22085 26 A11 -0.01328 -0.04761 -0.01636 0.22134 27 A12 -0.01091 0.02331 -0.05289 0.22498 28 A13 0.03924 0.14671 -0.05609 0.22592 29 A14 -0.11718 -0.13494 0.00265 0.27448 30 A15 -0.11028 -0.12860 -0.01073 0.33986 31 A16 0.22648 -0.01318 -0.05941 0.35603 32 A17 -0.10332 0.04839 0.00452 0.36429 33 A18 0.06270 0.05637 -0.00394 0.36435 34 A19 0.02826 0.01122 0.00920 0.36456 35 A20 0.04952 0.02345 0.00474 0.36699 36 A21 -0.04609 -0.04048 0.00279 0.36711 37 A22 -0.05233 -0.04043 -0.00077 0.36739 38 A23 0.00312 -0.02565 -0.00134 0.36749 39 A24 0.07741 0.02404 0.03151 0.39364 40 D1 0.04675 0.06850 0.05588 0.56310 41 D2 -0.04676 0.02290 -0.01685 0.58415 42 D3 0.13656 -0.14700 0.15336 0.86899 43 D4 0.04305 -0.19259 0.000001000.00000 44 D5 -0.07739 -0.18309 0.000001000.00000 45 D6 0.03416 -0.01309 0.000001000.00000 46 D7 -0.07365 -0.12288 0.000001000.00000 47 D8 -0.01613 -0.13653 0.000001000.00000 48 D9 0.09543 0.03347 0.000001000.00000 49 D10 -0.01238 -0.07632 0.000001000.00000 50 D11 -0.12083 0.31590 0.000001000.00000 51 D12 0.09388 0.29117 0.000001000.00000 52 D13 0.06746 0.24238 0.000001000.00000 53 D14 -0.05850 0.22225 0.000001000.00000 54 D15 0.15621 0.19752 0.000001000.00000 55 D16 0.12980 0.14873 0.000001000.00000 56 D17 -0.13719 0.16455 0.000001000.00000 57 D18 0.07751 0.13981 0.000001000.00000 58 D19 0.05110 0.09102 0.000001000.00000 59 D20 0.10395 -0.12871 0.000001000.00000 60 D21 0.04258 -0.10507 0.000001000.00000 61 D22 0.10027 -0.03803 0.000001000.00000 62 D23 0.03890 -0.01439 0.000001000.00000 63 D24 -0.09592 -0.14044 0.000001000.00000 64 D25 -0.15729 -0.11679 0.000001000.00000 65 D26 -0.08613 0.01673 0.000001000.00000 66 D27 0.00295 -0.07153 0.000001000.00000 67 D28 0.00722 0.00815 0.000001000.00000 68 D29 0.09630 -0.08011 0.000001000.00000 RFO step: Lambda0=8.276718506D-03 Lambda=-1.20406444D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.08833106 RMS(Int)= 0.00375345 Iteration 2 RMS(Cart)= 0.00460377 RMS(Int)= 0.00049627 Iteration 3 RMS(Cart)= 0.00001993 RMS(Int)= 0.00049588 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38195 0.08695 0.00000 0.03459 0.03459 2.41654 R2 2.17488 -0.03420 0.00000 -0.05232 -0.05232 2.12256 R3 1.88650 0.06712 0.00000 0.04206 0.04206 1.92856 R4 3.22405 -0.06413 0.00000 -0.11633 -0.11633 3.10772 R5 2.03058 -0.00226 0.00000 -0.00275 -0.00275 2.02782 R6 3.30682 -0.02013 0.00000 -0.13508 -0.13508 3.17174 R7 1.96316 0.03011 0.00000 0.03420 0.03420 1.99735 R8 2.03430 0.00267 0.00000 0.00435 0.00435 2.03865 R9 3.22461 -0.06290 0.00000 -0.11488 -0.11488 3.10972 R10 2.06042 -0.00719 0.00000 -0.01066 -0.01066 2.04976 R11 1.95858 0.03457 0.00000 0.04019 0.04019 1.99877 R12 2.37682 0.08580 0.00000 0.03498 0.03498 2.41180 R13 2.03362 -0.00149 0.00000 -0.00269 -0.00269 2.03093 R14 2.05575 -0.01160 0.00000 -0.01535 -0.01535 2.04041 R15 2.29570 -0.06378 0.00000 -0.09566 -0.09566 2.20004 A1 1.89058 0.03253 0.00000 0.07790 0.07720 1.96778 A2 2.38124 -0.02661 0.00000 -0.05971 -0.06039 2.32085 A3 1.90498 0.00129 0.00000 0.02047 0.01972 1.92469 A4 2.10092 0.01733 0.00000 0.02105 0.02075 2.12167 A5 2.13791 -0.00674 0.00000 -0.01851 -0.01897 2.11893 A6 1.95950 -0.00410 0.00000 0.01455 0.01434 1.97384 A7 1.93542 0.06001 0.00000 0.03376 0.03373 1.96915 A8 2.02234 -0.02115 0.00000 -0.01806 -0.01833 2.00400 A9 1.86796 -0.01189 0.00000 -0.02727 -0.02900 1.83897 A10 1.94539 -0.02955 0.00000 -0.01410 -0.01378 1.93160 A11 1.66113 0.01085 0.00000 0.05942 0.05954 1.72067 A12 1.99820 0.00080 0.00000 -0.01924 -0.01984 1.97836 A13 1.93131 0.06669 0.00000 0.04224 0.04207 1.97338 A14 1.77240 -0.00374 0.00000 0.02778 0.02729 1.79969 A15 1.89502 -0.02670 0.00000 -0.00552 -0.00496 1.89006 A16 1.91168 -0.01397 0.00000 -0.00179 -0.00324 1.90844 A17 2.03008 -0.02876 0.00000 -0.05451 -0.05455 1.97553 A18 1.90562 0.00961 0.00000 0.00277 0.00233 1.90796 A19 2.11155 0.01934 0.00000 0.02181 0.02139 2.13294 A20 1.95610 -0.00739 0.00000 0.00387 0.00347 1.95957 A21 2.12764 -0.00508 0.00000 -0.00525 -0.00575 2.12189 A22 2.22332 -0.00552 0.00000 -0.00866 -0.00965 2.21367 A23 2.08845 0.00290 0.00000 0.01004 0.00903 2.09748 A24 1.85588 0.01067 0.00000 0.03848 0.03739 1.89327 D1 2.97599 0.00078 0.00000 -0.00226 -0.00262 2.97337 D2 0.29879 -0.01513 0.00000 -0.05036 -0.05023 0.24857 D3 -0.72134 0.02474 0.00000 0.11198 0.11185 -0.60949 D4 2.88464 0.00884 0.00000 0.06388 0.06424 2.94889 D5 -1.12111 -0.02359 0.00000 -0.04785 -0.04784 -1.16895 D6 2.92207 -0.01870 0.00000 -0.04330 -0.04311 2.87896 D7 0.66932 0.00728 0.00000 0.02097 0.02012 0.68944 D8 1.59998 -0.01056 0.00000 -0.01284 -0.01240 1.58758 D9 -0.64003 -0.00567 0.00000 -0.00829 -0.00767 -0.64770 D10 -2.89277 0.02031 0.00000 0.05597 0.05556 -2.83721 D11 -0.22301 -0.00463 0.00000 -0.05850 -0.05834 -0.28135 D12 1.80530 0.00499 0.00000 -0.02862 -0.02781 1.77750 D13 -2.47086 0.00383 0.00000 -0.01467 -0.01426 -2.48512 D14 2.05790 -0.00755 0.00000 -0.06643 -0.06667 1.99123 D15 -2.19697 0.00207 0.00000 -0.03655 -0.03613 -2.23310 D16 -0.18995 0.00090 0.00000 -0.02260 -0.02259 -0.21254 D17 -2.15060 -0.01071 0.00000 -0.06287 -0.06370 -2.21430 D18 -0.12229 -0.00109 0.00000 -0.03299 -0.03316 -0.15545 D19 1.88473 -0.00226 0.00000 -0.01904 -0.01962 1.86512 D20 1.10847 0.02160 0.00000 0.07309 0.07338 1.18186 D21 -1.60266 0.00767 0.00000 0.02782 0.02790 -1.57475 D22 -0.83144 -0.00148 0.00000 0.01874 0.01908 -0.81237 D23 2.74061 -0.01541 0.00000 -0.02653 -0.02640 2.71421 D24 -3.00195 0.01935 0.00000 0.05836 0.05804 -2.94391 D25 0.57010 0.00542 0.00000 0.01308 0.01256 0.58266 D26 0.63211 -0.01991 0.00000 -0.08433 -0.08443 0.54768 D27 -3.07838 0.00190 0.00000 0.01865 0.01890 -3.05948 D28 -2.98243 -0.00430 0.00000 -0.03140 -0.03165 -3.01407 D29 -0.40974 0.01751 0.00000 0.07158 0.07169 -0.33805 Item Value Threshold Converged? Maximum Force 0.086952 0.000450 NO RMS Force 0.028238 0.000300 NO Maximum Displacement 0.231285 0.001800 NO RMS Displacement 0.086792 0.001200 NO Predicted change in Energy=-5.464243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490315 1.119752 1.411080 2 6 0 -0.322381 0.133967 1.466134 3 6 0 0.061785 -1.334716 0.833766 4 6 0 0.192432 -1.309158 -0.839361 5 6 0 -0.487078 0.026736 -1.518797 6 6 0 -0.002578 1.195700 -1.352529 7 1 0 0.019464 2.088982 1.728086 8 1 0 -1.380021 0.286045 1.564965 9 1 0 -1.522214 -0.123526 -1.765671 10 1 0 1.037020 1.451644 -1.212674 11 1 0 -0.557009 2.125388 -1.781102 12 1 0 1.507305 1.186729 1.463701 13 1 0 -0.560612 -2.129351 1.147344 14 1 0 1.102474 -1.486145 1.074308 15 1 0 1.264634 -1.289231 -1.002227 16 1 0 -0.202070 -2.214956 -1.217025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.278780 0.000000 3 C 2.557605 1.644537 0.000000 4 C 3.324578 2.768203 1.678415 0.000000 5 C 3.276303 2.991393 2.772969 1.645594 0.000000 6 C 2.808247 3.028929 3.344702 2.564309 1.276268 7 H 1.123210 2.001889 3.538828 4.262517 3.879651 8 H 2.053511 1.073078 2.289175 3.286041 3.220897 9 H 3.960778 3.456944 3.276142 2.281180 1.074724 10 H 2.700579 3.280283 3.592048 2.911137 2.108779 11 H 3.506882 3.816458 4.380955 3.639319 2.116137 12 H 1.020550 2.110939 2.973891 3.641762 3.770735 13 H 3.425007 2.298040 1.056954 2.277452 3.429639 14 H 2.697935 2.192830 1.078807 2.126412 3.397010 15 H 3.496687 3.261428 2.195401 1.084684 2.251024 16 H 4.301931 3.568089 2.247262 1.057702 2.279798 6 7 8 9 10 6 C 0.000000 7 H 3.207589 0.000000 8 H 3.352103 2.288175 0.000000 9 H 2.054345 4.413422 3.358736 0.000000 10 H 1.079737 3.176427 3.862122 3.055592 0.000000 11 H 1.164212 3.556410 3.905983 2.447340 1.821529 12 H 3.195462 1.760009 3.026241 4.617748 2.730262 13 H 4.197228 4.297450 2.584565 3.665197 4.576640 14 H 3.781927 3.792343 3.089366 4.100146 3.723597 15 H 2.811302 4.518559 4.008262 3.115804 2.758350 16 H 3.419171 5.219831 3.921995 2.533352 3.870313 11 12 13 14 15 11 H 0.000000 12 H 3.958689 0.000000 13 H 5.165134 3.920809 0.000000 14 H 4.893917 2.731258 1.784629 0.000000 15 H 3.947740 3.502865 2.942444 2.092144 0.000000 16 H 4.391213 4.656148 2.392931 2.735545 1.747663 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 1.534890 1.043104 -0.299301 2 6 0 1.428003 0.043861 0.491500 3 6 0 0.737979 -1.367880 0.006363 4 6 0 -0.904023 -1.216203 -0.306522 5 6 0 -1.556645 0.156096 0.325030 6 6 0 -1.253661 1.316631 -0.111114 7 1 0 1.866669 1.978941 0.225801 8 1 0 1.419355 0.172282 1.556831 9 1 0 -1.927257 0.009053 1.323056 10 1 0 -0.981006 1.577067 -1.122877 11 1 0 -1.673029 2.267144 0.414285 12 1 0 1.704936 1.121252 -1.302545 13 1 0 0.922280 -2.192861 0.640866 14 1 0 1.081169 -1.521107 -1.004857 15 1 0 -0.944819 -1.168141 -1.389372 16 1 0 -1.387552 -2.097281 0.023077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2985129 3.2558300 2.1216229 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 221.3435053332 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= 8.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999351 -0.007161 0.007804 -0.034421 Ang= -4.13 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=4723823. 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) = -231.610067636 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0027 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 -0.037490500 0.081917746 0.062056350 2 6 -0.021692784 -0.102129902 -0.054756346 3 6 0.018884099 0.063774401 -0.018113799 4 6 -0.008850612 0.059875650 0.014930544 5 6 -0.014066411 -0.101599646 0.045852974 6 6 0.015121208 0.101775131 -0.062623251 7 1 0.015365248 -0.016106651 -0.013172610 8 1 0.000642386 0.001528369 0.004487761 9 1 0.001253779 0.001234395 -0.006727039 10 1 -0.005184316 -0.009970315 0.014708802 11 1 0.015430578 -0.038397171 0.024110761 12 1 0.046671827 -0.012538863 -0.017336282 13 1 -0.010122963 -0.009180882 0.007665787 14 1 -0.002479807 -0.010244575 0.014819961 15 1 -0.003851566 0.001388128 -0.006311051 16 1 -0.009630168 -0.011325813 -0.009592561 ------------------------------------------------------------------- Cartesian Forces: Max 0.102129902 RMS 0.037802825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055446289 RMS 0.018792624 Search for a saddle point. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12678 0.00274 0.01095 0.01770 0.01829 Eigenvalues --- 0.02172 0.02330 0.02910 0.03345 0.03965 Eigenvalues --- 0.04649 0.05495 0.06237 0.07088 0.08964 Eigenvalues --- 0.10073 0.12348 0.12857 0.13560 0.15395 Eigenvalues --- 0.15659 0.16019 0.16284 0.16520 0.20511 Eigenvalues --- 0.22158 0.22264 0.22529 0.27449 0.34003 Eigenvalues --- 0.35213 0.36432 0.36437 0.36616 0.36690 Eigenvalues --- 0.36711 0.36744 0.36749 0.39336 0.56264 Eigenvalues --- 0.58399 0.840071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D11 D12 D13 D14 1 0.41218 0.31718 0.30252 0.25468 0.21612 D5 D15 A10 D4 D16 1 -0.21156 0.20145 -0.19683 -0.18723 0.15362 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25471 0.03436 0.02204 -0.12678 2 R2 -0.14224 -0.01733 -0.00051 0.00274 3 R3 0.30337 -0.00002 -0.00391 0.01095 4 R4 -0.27239 -0.11806 -0.01123 0.01770 5 R5 0.00004 0.00063 0.01146 0.01829 6 R6 0.21449 0.41218 0.01438 0.02172 7 R7 0.09508 0.00628 0.02341 0.02330 8 R8 0.00007 -0.01144 -0.01081 0.02910 9 R9 -0.27240 -0.13105 -0.00314 0.03345 10 R10 -0.03001 -0.00465 -0.02634 0.03965 11 R11 0.10459 -0.00183 -0.00609 0.04649 12 R12 0.25474 0.02488 0.00275 0.05495 13 R13 0.00002 0.00021 -0.04122 0.06237 14 R14 -0.00006 0.00041 0.01409 0.07088 15 R15 -0.26420 -0.03123 0.00288 0.08964 16 A1 0.20358 0.02879 -0.00537 0.10073 17 A2 -0.20418 -0.10946 -0.04638 0.12348 18 A3 0.02149 0.01166 -0.02045 0.12857 19 A4 0.02761 0.04099 -0.05873 0.13560 20 A5 -0.04857 0.00393 0.00767 0.15395 21 A6 0.04931 -0.02273 0.00787 0.15659 22 A7 0.02925 0.14488 0.00178 0.16019 23 A8 0.14392 -0.03841 -0.00994 0.16284 24 A9 0.01502 0.12263 0.02104 0.16520 25 A10 -0.18620 -0.19683 -0.05471 0.20511 26 A11 -0.01278 -0.03767 0.00249 0.22158 27 A12 -0.00295 0.02606 -0.00834 0.22264 28 A13 0.03686 0.15062 -0.00772 0.22529 29 A14 -0.12230 -0.13725 0.00169 0.27449 30 A15 -0.11184 -0.12895 -0.00541 0.34003 31 A16 0.22770 -0.00444 -0.03177 0.35213 32 A17 -0.09917 0.04066 0.00038 0.36432 33 A18 0.06971 0.06347 -0.00083 0.36437 34 A19 0.02745 0.00978 0.01181 0.36616 35 A20 0.04935 0.02551 -0.00104 0.36690 36 A21 -0.04854 -0.03674 0.00145 0.36711 37 A22 -0.05343 -0.03465 -0.00288 0.36744 38 A23 0.00238 -0.02310 -0.00096 0.36749 39 A24 0.07667 0.03242 0.01695 0.39336 40 D1 0.04648 0.06890 0.02703 0.56264 41 D2 -0.04687 0.00985 -0.00761 0.58399 42 D3 0.13806 -0.12818 0.08729 0.84007 43 D4 0.04471 -0.18723 0.000001000.00000 44 D5 -0.08093 -0.21156 0.000001000.00000 45 D6 0.02769 -0.03036 0.000001000.00000 46 D7 -0.07592 -0.13193 0.000001000.00000 47 D8 -0.01601 -0.15260 0.000001000.00000 48 D9 0.09261 0.02860 0.000001000.00000 49 D10 -0.01100 -0.07297 0.000001000.00000 50 D11 -0.13263 0.31718 0.000001000.00000 51 D12 0.08279 0.30252 0.000001000.00000 52 D13 0.05636 0.25468 0.000001000.00000 53 D14 -0.07143 0.21612 0.000001000.00000 54 D15 0.14400 0.20145 0.000001000.00000 55 D16 0.11756 0.15362 0.000001000.00000 56 D17 -0.15253 0.15105 0.000001000.00000 57 D18 0.06289 0.13638 0.000001000.00000 58 D19 0.03645 0.08855 0.000001000.00000 59 D20 0.11139 -0.11463 0.000001000.00000 60 D21 0.04675 -0.10261 0.000001000.00000 61 D22 0.09823 -0.02986 0.000001000.00000 62 D23 0.03359 -0.01784 0.000001000.00000 63 D24 -0.08892 -0.13598 0.000001000.00000 64 D25 -0.15357 -0.12396 0.000001000.00000 65 D26 -0.08813 -0.00407 0.000001000.00000 66 D27 0.00383 -0.06691 0.000001000.00000 67 D28 0.00551 -0.00257 0.000001000.00000 68 D29 0.09746 -0.06540 0.000001000.00000 RFO step: Lambda0=3.721789906D-03 Lambda=-8.41660178D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.06386519 RMS(Int)= 0.00294790 Iteration 2 RMS(Cart)= 0.00319105 RMS(Int)= 0.00041355 Iteration 3 RMS(Cart)= 0.00001390 RMS(Int)= 0.00041329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41654 0.05531 0.00000 0.03787 0.03787 2.45441 R2 2.12256 -0.02406 0.00000 -0.05320 -0.05320 2.06936 R3 1.92856 0.04479 0.00000 0.05006 0.05006 1.97862 R4 3.10772 -0.05028 0.00000 -0.14058 -0.14058 2.96715 R5 2.02782 0.00000 0.00000 0.00297 0.00297 2.03080 R6 3.17174 -0.01502 0.00000 -0.08702 -0.08702 3.08472 R7 1.99735 0.01514 0.00000 0.01500 0.01500 2.01235 R8 2.03865 0.00235 0.00000 0.00577 0.00577 2.04442 R9 3.10972 -0.04963 0.00000 -0.13912 -0.13912 2.97060 R10 2.04976 -0.00283 0.00000 -0.00320 -0.00320 2.04655 R11 1.99877 0.01672 0.00000 0.01569 0.01569 2.01446 R12 2.41180 0.05545 0.00000 0.04060 0.04060 2.45240 R13 2.03093 0.00017 0.00000 0.00183 0.00183 2.03276 R14 2.04041 -0.00545 0.00000 -0.00566 -0.00566 2.03474 R15 2.20004 -0.04689 0.00000 -0.10528 -0.10528 2.09477 A1 1.96778 0.02131 0.00000 0.05814 0.05748 2.02525 A2 2.32085 -0.02129 0.00000 -0.06920 -0.06986 2.25099 A3 1.92469 0.00498 0.00000 0.04021 0.03951 1.96420 A4 2.12167 0.01062 0.00000 0.01854 0.01804 2.13971 A5 2.11893 -0.00573 0.00000 -0.02190 -0.02261 2.09632 A6 1.97384 -0.00033 0.00000 0.02331 0.02294 1.99678 A7 1.96915 0.03065 0.00000 0.00979 0.00965 1.97880 A8 2.00400 -0.01288 0.00000 -0.02007 -0.02017 1.98383 A9 1.83897 -0.00635 0.00000 -0.00290 -0.00372 1.83524 A10 1.93160 -0.01491 0.00000 -0.00128 -0.00123 1.93038 A11 1.72067 0.01011 0.00000 0.05346 0.05323 1.77390 A12 1.97836 -0.00231 0.00000 -0.02959 -0.02996 1.94840 A13 1.97338 0.03525 0.00000 0.01761 0.01742 1.99080 A14 1.79969 0.00089 0.00000 0.03793 0.03767 1.83736 A15 1.89006 -0.01343 0.00000 -0.00208 -0.00195 1.88811 A16 1.90844 -0.00909 0.00000 -0.00389 -0.00475 1.90369 A17 1.97553 -0.01650 0.00000 -0.03426 -0.03433 1.94120 A18 1.90796 0.00409 0.00000 -0.00945 -0.00978 1.89817 A19 2.13294 0.01265 0.00000 0.02588 0.02524 2.15818 A20 1.95957 -0.00220 0.00000 0.01535 0.01482 1.97440 A21 2.12189 -0.00581 0.00000 -0.01893 -0.01976 2.10213 A22 2.21367 -0.00625 0.00000 -0.02513 -0.02606 2.18761 A23 2.09748 0.00234 0.00000 0.01240 0.01147 2.10895 A24 1.89327 0.00969 0.00000 0.04500 0.04401 1.93728 D1 2.97337 0.00206 0.00000 0.01984 0.01934 2.99271 D2 0.24857 -0.01108 0.00000 -0.04324 -0.04292 0.20565 D3 -0.60949 0.02078 0.00000 0.12473 0.12441 -0.48508 D4 2.94889 0.00764 0.00000 0.06166 0.06216 3.01104 D5 -1.16895 -0.01749 0.00000 -0.05032 -0.05063 -1.21959 D6 2.87896 -0.01287 0.00000 -0.03947 -0.03967 2.83929 D7 0.68944 0.00354 0.00000 0.01422 0.01370 0.70314 D8 1.58758 -0.00682 0.00000 -0.00202 -0.00165 1.58593 D9 -0.64770 -0.00220 0.00000 0.00882 0.00932 -0.63837 D10 -2.83721 0.01421 0.00000 0.06252 0.06269 -2.77452 D11 -0.28135 -0.00194 0.00000 -0.04483 -0.04485 -0.32620 D12 1.77750 0.00503 0.00000 -0.01786 -0.01744 1.76006 D13 -2.48512 0.00448 0.00000 -0.01124 -0.01103 -2.49615 D14 1.99123 -0.00662 0.00000 -0.06529 -0.06552 1.92571 D15 -2.23310 0.00036 0.00000 -0.03831 -0.03812 -2.27122 D16 -0.21254 -0.00020 0.00000 -0.03170 -0.03171 -0.24424 D17 -2.21430 -0.00973 0.00000 -0.07181 -0.07221 -2.28652 D18 -0.15545 -0.00275 0.00000 -0.04483 -0.04481 -0.20026 D19 1.86512 -0.00330 0.00000 -0.03822 -0.03840 1.82672 D20 1.18186 0.01553 0.00000 0.07610 0.07640 1.25826 D21 -1.57475 0.00479 0.00000 0.02124 0.02090 -1.55386 D22 -0.81237 -0.00023 0.00000 0.02169 0.02221 -0.79015 D23 2.71421 -0.01097 0.00000 -0.03317 -0.03329 2.68091 D24 -2.94391 0.01240 0.00000 0.06007 0.06022 -2.88370 D25 0.58266 0.00166 0.00000 0.00521 0.00471 0.58737 D26 0.54768 -0.01805 0.00000 -0.09950 -0.09927 0.44841 D27 -3.05948 0.00074 0.00000 0.00293 0.00342 -3.05606 D28 -3.01407 -0.00502 0.00000 -0.03100 -0.03149 -3.04556 D29 -0.33805 0.01377 0.00000 0.07143 0.07120 -0.26685 Item Value Threshold Converged? Maximum Force 0.055446 0.000450 NO RMS Force 0.018793 0.000300 NO Maximum Displacement 0.178667 0.001800 NO RMS Displacement 0.063254 0.001200 NO Predicted change in Energy=-4.010870D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503580 1.105413 1.466256 2 6 0 -0.325457 0.106112 1.434265 3 6 0 0.050722 -1.285437 0.811814 4 6 0 0.202525 -1.248389 -0.813055 5 6 0 -0.484644 -0.008770 -1.492946 6 6 0 -0.025089 1.202213 -1.412345 7 1 0 0.087512 2.064985 1.790690 8 1 0 -1.381814 0.278705 1.530177 9 1 0 -1.513977 -0.185078 -1.750819 10 1 0 1.004754 1.467652 -1.244022 11 1 0 -0.589716 2.053949 -1.841901 12 1 0 1.550200 1.092182 1.492881 13 1 0 -0.597360 -2.076168 1.109683 14 1 0 1.070975 -1.467537 1.122208 15 1 0 1.268651 -1.208237 -0.999135 16 1 0 -0.179399 -2.163735 -1.203750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.298819 0.000000 3 C 2.519829 1.570147 0.000000 4 C 3.290331 2.676544 1.632365 0.000000 5 C 3.312833 2.933786 2.688571 1.571976 0.000000 6 C 2.928345 3.065102 3.337819 2.533063 1.297754 7 H 1.095056 2.033413 3.490685 4.215586 3.925568 8 H 2.059671 1.074652 2.239362 3.214480 3.166517 9 H 4.010670 3.412057 3.197837 2.226299 1.075691 10 H 2.779927 3.285799 3.565969 2.864644 2.111892 11 H 3.610944 3.820624 4.313220 3.548466 2.094665 12 H 1.047042 2.119872 2.892293 3.551315 3.777279 13 H 3.385509 2.222977 1.064890 2.240972 3.325735 14 H 2.657137 2.126916 1.081860 2.132481 3.374460 15 H 3.466477 3.192198 2.183770 1.082988 2.180966 16 H 4.275830 3.483197 2.210625 1.066005 2.195606 6 7 8 9 10 6 C 0.000000 7 H 3.319110 0.000000 8 H 3.369274 2.327570 0.000000 9 H 2.062990 4.491085 3.316248 0.000000 10 H 1.076739 3.226084 3.847789 3.054892 0.000000 11 H 1.108502 3.695196 3.892277 2.424005 1.800983 12 H 3.306656 1.781710 3.042998 4.641353 2.815870 13 H 4.175631 4.252290 2.517460 3.549490 4.545916 14 H 3.840947 3.727302 3.038416 4.071972 3.770777 15 H 2.766726 4.460067 3.953907 3.058578 2.699998 16 H 3.375934 5.188448 3.858196 2.448564 3.819792 11 12 13 14 15 11 H 0.000000 12 H 4.077377 0.000000 13 H 5.076393 3.846725 0.000000 14 H 4.893332 2.630440 1.775931 0.000000 15 H 3.847810 3.403137 2.946594 2.146255 0.000000 16 H 4.285377 4.567748 2.352516 2.730972 1.746910 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 1.563030 1.068994 -0.283813 2 6 0 1.389307 0.049362 0.501745 3 6 0 0.756705 -1.300388 0.008438 4 6 0 -0.835340 -1.183056 -0.332504 5 6 0 -1.538207 0.067214 0.310855 6 6 0 -1.351200 1.285542 -0.095188 7 1 0 1.876626 2.000242 0.199490 8 1 0 1.365909 0.187495 1.567226 9 1 0 -1.924366 -0.125712 1.296132 10 1 0 -1.049962 1.571672 -1.088542 11 1 0 -1.807875 2.140235 0.443072 12 1 0 1.713690 1.083975 -1.319851 13 1 0 0.940759 -2.122112 0.660269 14 1 0 1.178412 -1.468049 -0.973638 15 1 0 -0.891037 -1.104264 -1.411186 16 1 0 -1.307924 -2.089488 -0.030159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4823671 3.2248833 2.1523201 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 223.3044012571 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.006423 0.004597 -0.014361 Ang= -1.88 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=4723936. 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) = -231.648600559 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0022 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 -0.019883430 0.039585750 0.050333701 2 6 -0.011242222 -0.049138684 -0.043614567 3 6 0.019485191 0.039252716 -0.005778637 4 6 -0.004918643 0.035890199 0.004202479 5 6 -0.009824455 -0.049741694 0.038954053 6 6 0.010058596 0.045508953 -0.049482635 7 1 0.007477571 -0.006413288 -0.007546799 8 1 0.000662083 0.001328069 0.003998458 9 1 0.000707652 0.001821580 -0.005839271 10 1 -0.003229808 -0.006781768 0.012364954 11 1 0.005070678 -0.016504121 0.013252437 12 1 0.021314393 -0.009518201 -0.014827305 13 1 -0.007035053 -0.005896570 0.004647615 14 1 -0.002929777 -0.010807780 0.008410446 15 1 -0.001213614 0.000004181 -0.003040898 16 1 -0.004499162 -0.008589341 -0.006034032 ------------------------------------------------------------------- Cartesian Forces: Max 0.050333701 RMS 0.021905512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025629136 RMS 0.010766773 Search for a saddle point. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12174 0.00242 0.01049 0.01711 0.01734 Eigenvalues --- 0.02095 0.02540 0.02906 0.03227 0.03612 Eigenvalues --- 0.04536 0.05472 0.06266 0.07082 0.09171 Eigenvalues --- 0.10105 0.12647 0.13019 0.13964 0.15651 Eigenvalues --- 0.15790 0.16019 0.16309 0.16496 0.21734 Eigenvalues --- 0.22127 0.22435 0.22621 0.27450 0.34004 Eigenvalues --- 0.35399 0.36435 0.36445 0.36678 0.36694 Eigenvalues --- 0.36715 0.36747 0.36760 0.39313 0.56853 Eigenvalues --- 0.58441 0.839131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D11 D12 D13 D5 1 0.40855 0.31862 0.30788 0.25894 -0.22272 D14 D15 A10 D4 R9 1 0.21058 0.19983 -0.19456 -0.18284 -0.15794 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25456 0.03786 0.01843 -0.12174 2 R2 -0.14209 -0.02642 -0.00253 0.00242 3 R3 0.30324 0.00477 -0.00636 0.01049 4 R4 -0.27207 -0.14540 -0.01152 0.01711 5 R5 0.00005 0.00153 -0.00067 0.01734 6 R6 0.21411 0.40855 0.00852 0.02095 7 R7 0.09517 0.00325 0.01652 0.02540 8 R8 0.00006 -0.01140 -0.01080 0.02906 9 R9 -0.27211 -0.15794 -0.00302 0.03227 10 R10 -0.02996 -0.00588 -0.02094 0.03612 11 R11 0.10465 -0.00583 -0.00401 0.04536 12 R12 0.25458 0.02995 -0.00254 0.05472 13 R13 0.00003 0.00024 -0.02275 0.06266 14 R14 -0.00004 0.00057 0.01048 0.07082 15 R15 -0.26383 -0.04999 0.00222 0.09171 16 A1 0.20353 0.03753 -0.00422 0.10105 17 A2 -0.20437 -0.11435 -0.01164 0.12647 18 A3 0.02129 0.02433 0.00889 0.13019 19 A4 0.02664 0.04043 -0.03924 0.13964 20 A5 -0.05107 0.00056 0.00594 0.15651 21 A6 0.04884 -0.01932 0.00184 0.15790 22 A7 0.02665 0.13407 0.00071 0.16019 23 A8 0.14472 -0.03816 -0.00634 0.16309 24 A9 0.01569 0.12447 0.01107 0.16496 25 A10 -0.18483 -0.19456 0.02463 0.21734 26 A11 -0.01200 -0.03232 -0.00188 0.22127 27 A12 0.00340 0.02676 0.00672 0.22435 28 A13 0.03490 0.14278 -0.02274 0.22621 29 A14 -0.12538 -0.13090 0.00076 0.27450 30 A15 -0.11315 -0.12589 -0.00275 0.34004 31 A16 0.22742 -0.00344 -0.01756 0.35399 32 A17 -0.09733 0.04278 -0.00018 0.36435 33 A18 0.07605 0.06523 -0.00163 0.36445 34 A19 0.02617 0.01115 0.00418 0.36678 35 A20 0.04891 0.02786 0.00125 0.36694 36 A21 -0.05132 -0.03731 0.00022 0.36715 37 A22 -0.05462 -0.03637 0.00135 0.36747 38 A23 0.00129 -0.02005 0.00200 0.36760 39 A24 0.07547 0.03941 0.00914 0.39313 40 D1 0.04556 0.07896 0.02263 0.56853 41 D2 -0.04666 0.00920 -0.00866 0.58441 42 D3 0.13876 -0.11309 0.04046 0.83913 43 D4 0.04653 -0.18284 0.000001000.00000 44 D5 -0.08610 -0.22272 0.000001000.00000 45 D6 0.02220 -0.03469 0.000001000.00000 46 D7 -0.07952 -0.13114 0.000001000.00000 47 D8 -0.01715 -0.15372 0.000001000.00000 48 D9 0.09114 0.03431 0.000001000.00000 49 D10 -0.01058 -0.06214 0.000001000.00000 50 D11 -0.14746 0.31862 0.000001000.00000 51 D12 0.06903 0.30788 0.000001000.00000 52 D13 0.04124 0.25894 0.000001000.00000 53 D14 -0.08579 0.21058 0.000001000.00000 54 D15 0.13069 0.19983 0.000001000.00000 55 D16 0.10290 0.15089 0.000001000.00000 56 D17 -0.16971 0.13838 0.000001000.00000 57 D18 0.04678 0.12763 0.000001000.00000 58 D19 0.01898 0.07869 0.000001000.00000 59 D20 0.11790 -0.10251 0.000001000.00000 60 D21 0.04931 -0.10120 0.000001000.00000 61 D22 0.09901 -0.02398 0.000001000.00000 62 D23 0.03042 -0.02268 0.000001000.00000 63 D24 -0.08195 -0.12931 0.000001000.00000 64 D25 -0.15054 -0.12801 0.000001000.00000 65 D26 -0.08904 -0.01620 0.000001000.00000 66 D27 0.00511 -0.06887 0.000001000.00000 67 D28 0.00350 -0.00517 0.000001000.00000 68 D29 0.09765 -0.05784 0.000001000.00000 RFO step: Lambda0=2.729083161D-03 Lambda=-4.13667542D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.10761586 RMS(Int)= 0.00861024 Iteration 2 RMS(Cart)= 0.00984631 RMS(Int)= 0.00166406 Iteration 3 RMS(Cart)= 0.00014011 RMS(Int)= 0.00165755 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00165755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45441 0.02457 0.00000 0.02040 0.02040 2.47481 R2 2.06936 -0.01070 0.00000 -0.03962 -0.03962 2.02974 R3 1.97862 0.02105 0.00000 0.03690 0.03690 2.01552 R4 2.96715 -0.02563 0.00000 -0.10944 -0.10944 2.85771 R5 2.03080 -0.00008 0.00000 0.00277 0.00277 2.03357 R6 3.08472 -0.00505 0.00000 -0.10012 -0.10012 2.98460 R7 2.01235 0.00996 0.00000 0.02427 0.02427 2.03662 R8 2.04442 0.00147 0.00000 0.00838 0.00838 2.05280 R9 2.97060 -0.02548 0.00000 -0.10981 -0.10981 2.86079 R10 2.04655 -0.00067 0.00000 0.00266 0.00266 2.04921 R11 2.01446 0.01120 0.00000 0.02746 0.02746 2.04192 R12 2.45240 0.02347 0.00000 0.01954 0.01954 2.47194 R13 2.03276 0.00042 0.00000 0.00397 0.00397 2.03674 R14 2.03474 -0.00283 0.00000 -0.00408 -0.00408 2.03067 R15 2.09477 -0.02040 0.00000 -0.07689 -0.07689 2.01788 A1 2.02525 0.01398 0.00000 0.07683 0.07258 2.09783 A2 2.25099 -0.01473 0.00000 -0.08139 -0.08564 2.16536 A3 1.96420 0.00413 0.00000 0.05247 0.04819 2.01239 A4 2.13971 0.00773 0.00000 0.02763 0.02536 2.16507 A5 2.09632 -0.00476 0.00000 -0.02832 -0.03096 2.06536 A6 1.99678 0.00027 0.00000 0.03712 0.03513 2.03192 A7 1.97880 0.02393 0.00000 0.02160 0.02084 1.99963 A8 1.98383 -0.00972 0.00000 -0.03029 -0.03028 1.95355 A9 1.83524 -0.00377 0.00000 0.01435 0.01223 1.84747 A10 1.93038 -0.01199 0.00000 -0.00907 -0.00873 1.92165 A11 1.77390 0.00549 0.00000 0.06611 0.06512 1.83902 A12 1.94840 -0.00191 0.00000 -0.05383 -0.05376 1.89465 A13 1.99080 0.02546 0.00000 0.01999 0.01931 2.01011 A14 1.83736 -0.00080 0.00000 0.04312 0.04223 1.87960 A15 1.88811 -0.01000 0.00000 -0.00179 -0.00162 1.88649 A16 1.90369 -0.00583 0.00000 0.01464 0.01317 1.91686 A17 1.94120 -0.01131 0.00000 -0.04986 -0.04981 1.89140 A18 1.89817 0.00245 0.00000 -0.02322 -0.02330 1.87487 A19 2.15818 0.00885 0.00000 0.03341 0.03117 2.18935 A20 1.97440 -0.00008 0.00000 0.03617 0.03420 2.00860 A21 2.10213 -0.00563 0.00000 -0.03404 -0.03667 2.06546 A22 2.18761 -0.00544 0.00000 -0.03378 -0.03827 2.14934 A23 2.10895 0.00157 0.00000 0.01989 0.01540 2.12435 A24 1.93728 0.00762 0.00000 0.06658 0.06204 1.99932 D1 2.99271 0.00226 0.00000 0.03292 0.03144 3.02414 D2 0.20565 -0.00871 0.00000 -0.09801 -0.09700 0.10865 D3 -0.48508 0.01671 0.00000 0.23008 0.22906 -0.25602 D4 3.01104 0.00574 0.00000 0.09914 0.10062 3.11167 D5 -1.21959 -0.01437 0.00000 -0.12350 -0.12462 -1.34421 D6 2.83929 -0.01012 0.00000 -0.10320 -0.10401 2.73528 D7 0.70314 0.00068 0.00000 -0.02795 -0.02900 0.67414 D8 1.58593 -0.00503 0.00000 -0.01156 -0.01070 1.57524 D9 -0.63837 -0.00078 0.00000 0.00874 0.00991 -0.62846 D10 -2.77452 0.01003 0.00000 0.08399 0.08492 -2.68960 D11 -0.32620 -0.00153 0.00000 -0.07861 -0.07844 -0.40464 D12 1.76006 0.00518 0.00000 -0.02041 -0.01953 1.74052 D13 -2.49615 0.00294 0.00000 -0.02641 -0.02589 -2.52204 D14 1.92571 -0.00524 0.00000 -0.10996 -0.11023 1.81548 D15 -2.27122 0.00147 0.00000 -0.05177 -0.05132 -2.32254 D16 -0.24424 -0.00077 0.00000 -0.05777 -0.05768 -0.30192 D17 -2.28652 -0.00976 0.00000 -0.14039 -0.14136 -2.42788 D18 -0.20026 -0.00305 0.00000 -0.08219 -0.08245 -0.28271 D19 1.82672 -0.00528 0.00000 -0.08819 -0.08881 1.73791 D20 1.25826 0.01238 0.00000 0.12122 0.12239 1.38065 D21 -1.55386 0.00334 0.00000 0.01094 0.00996 -1.54389 D22 -0.79015 0.00156 0.00000 0.04455 0.04563 -0.74452 D23 2.68091 -0.00748 0.00000 -0.06573 -0.06679 2.61412 D24 -2.88370 0.00934 0.00000 0.09493 0.09590 -2.78780 D25 0.58737 0.00030 0.00000 -0.01535 -0.01652 0.57085 D26 0.44841 -0.01504 0.00000 -0.20734 -0.20627 0.24214 D27 -3.05606 -0.00011 0.00000 -0.00621 -0.00456 -3.06062 D28 -3.04556 -0.00411 0.00000 -0.07571 -0.07735 -3.12291 D29 -0.26685 0.01083 0.00000 0.12543 0.12436 -0.14249 Item Value Threshold Converged? Maximum Force 0.025629 0.000450 NO RMS Force 0.010767 0.000300 NO Maximum Displacement 0.327338 0.001800 NO RMS Displacement 0.105578 0.001200 NO Predicted change in Energy=-2.608314D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537453 1.079107 1.614766 2 6 0 -0.315670 0.107149 1.408453 3 6 0 0.048393 -1.220347 0.782308 4 6 0 0.227203 -1.179518 -0.786391 5 6 0 -0.491581 -0.046309 -1.487088 6 6 0 -0.075990 1.192480 -1.548736 7 1 0 0.193460 2.034846 1.963910 8 1 0 -1.366271 0.321927 1.498664 9 1 0 -1.506380 -0.260737 -1.780078 10 1 0 0.923956 1.490279 -1.291539 11 1 0 -0.666345 1.960986 -1.997187 12 1 0 1.596898 0.962523 1.575410 13 1 0 -0.645544 -1.998232 1.055904 14 1 0 1.027564 -1.476060 1.177117 15 1 0 1.289875 -1.126262 -0.995684 16 1 0 -0.135561 -2.113971 -1.189828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309612 0.000000 3 C 2.493924 1.512233 0.000000 4 C 3.311071 2.601454 1.579385 0.000000 5 C 3.456438 2.904936 2.611531 1.513865 0.000000 6 C 3.224424 3.159170 3.357226 2.509874 1.308096 7 H 1.074090 2.069724 3.466051 4.230535 4.087771 8 H 2.052064 1.076118 2.212024 3.164643 3.132952 9 H 4.182989 3.423428 3.147061 2.199291 1.077794 10 H 2.960584 3.277145 3.523485 2.805077 2.098354 11 H 3.908074 3.893336 4.284545 3.482416 2.078456 12 H 1.066567 2.101775 2.791380 3.470232 3.841664 13 H 3.343923 2.160032 1.077733 2.196823 3.209441 14 H 2.638300 2.089102 1.086296 2.140999 3.383781 15 H 3.499177 3.143081 2.170573 1.084395 2.140411 16 H 4.302841 3.422993 2.172953 1.080538 2.119041 6 7 8 9 10 6 C 0.000000 7 H 3.622274 0.000000 8 H 3.421890 2.362902 0.000000 9 H 2.052163 4.709204 3.333058 0.000000 10 H 1.074582 3.380552 3.794130 3.035007 0.000000 11 H 1.067816 4.054012 3.923950 2.385131 1.802377 12 H 3.551299 1.808437 3.032594 4.731385 2.991785 13 H 4.158026 4.218307 2.469538 3.435508 4.488155 14 H 3.971047 3.693404 3.011079 4.079569 3.860592 15 H 2.747365 4.466982 3.920986 3.030421 2.658517 16 H 3.326406 5.221781 3.830957 2.379499 3.758130 11 12 13 14 15 11 H 0.000000 12 H 4.345417 0.000000 13 H 4.999720 3.750268 0.000000 14 H 4.975824 2.535640 1.756886 0.000000 15 H 3.789579 3.326833 2.952151 2.216356 0.000000 16 H 4.187939 4.484727 2.305817 2.713341 1.745030 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 1.714158 1.038028 -0.269873 2 6 0 1.355742 0.053532 0.515868 3 6 0 0.736742 -1.236992 0.027775 4 6 0 -0.789560 -1.126670 -0.362974 5 6 0 -1.540018 0.015431 0.288337 6 6 0 -1.497296 1.266120 -0.092539 7 1 0 2.047890 1.969218 0.148669 8 1 0 1.307860 0.236939 1.575159 9 1 0 -1.978248 -0.213071 1.246137 10 1 0 -1.093427 1.578987 -1.037913 11 1 0 -1.993989 2.036869 0.454700 12 1 0 1.817264 0.950824 -1.327857 13 1 0 0.882544 -2.043348 0.727804 14 1 0 1.253246 -1.483209 -0.895610 15 1 0 -0.847848 -1.037126 -1.442093 16 1 0 -1.273902 -2.052774 -0.088555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7449752 3.0226225 2.1143674 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 224.0389815395 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= 8.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.001037 0.008768 -0.003263 Ang= -1.08 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=4723993. 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) = -231.672987752 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 -0.001162886 0.005694530 0.023414348 2 6 -0.010547153 -0.001570315 -0.021586476 3 6 0.014789082 0.005409444 0.007831561 4 6 0.000922521 0.004165900 -0.007982857 5 6 -0.015767114 -0.007642378 0.019178795 6 6 0.015435861 0.005998252 -0.019429395 7 1 0.000999777 0.001152835 -0.000754536 8 1 0.000068591 -0.001746370 0.002014947 9 1 0.001434030 -0.001228729 -0.003247875 10 1 -0.001836046 -0.001766072 0.005661803 11 1 -0.005101176 0.003287579 -0.000143278 12 1 0.005910675 -0.002321482 -0.006799342 13 1 -0.003153861 -0.000213329 0.001162271 14 1 -0.003036406 -0.007544277 0.001229170 15 1 -0.000943042 0.001603145 -0.000248814 16 1 0.001987148 -0.003278731 -0.000300322 ------------------------------------------------------------------- Cartesian Forces: Max 0.023414348 RMS 0.008117498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010477013 RMS 0.004168068 Search for a saddle point. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11911 0.00199 0.01012 0.01341 0.01652 Eigenvalues --- 0.02020 0.02312 0.02944 0.03061 0.03586 Eigenvalues --- 0.04351 0.05387 0.06146 0.07013 0.09482 Eigenvalues --- 0.10214 0.12707 0.13137 0.14755 0.15911 Eigenvalues --- 0.15974 0.16021 0.16395 0.16527 0.21975 Eigenvalues --- 0.22043 0.22369 0.23187 0.27449 0.34003 Eigenvalues --- 0.35565 0.36435 0.36446 0.36675 0.36698 Eigenvalues --- 0.36716 0.36747 0.36771 0.39300 0.56245 Eigenvalues --- 0.58372 0.839151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D11 D12 D13 D5 1 0.39910 0.31773 0.31496 0.26236 -0.23505 D14 D15 A10 D4 R9 1 0.20721 0.20445 -0.19352 -0.17668 -0.17005 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25436 0.03557 0.00703 -0.11911 2 R2 -0.14162 -0.03002 -0.00245 0.00199 3 R3 0.30286 0.00445 -0.00613 0.01012 4 R4 -0.27082 -0.15743 -0.01220 0.01341 5 R5 0.00003 0.00202 0.00015 0.01652 6 R6 0.21484 0.39910 0.00297 0.02020 7 R7 0.09497 0.00339 0.01015 0.02312 8 R8 -0.00005 -0.01044 -0.00341 0.02944 9 R9 -0.27088 -0.17005 -0.00012 0.03061 10 R10 -0.02998 -0.00507 -0.00950 0.03586 11 R11 0.10439 -0.00533 -0.00229 0.04351 12 R12 0.25441 0.02724 -0.00273 0.05387 13 R13 -0.00003 0.00081 0.00808 0.06146 14 R14 0.00000 0.00103 0.00350 0.07013 15 R15 -0.26284 -0.06036 0.00126 0.09482 16 A1 0.19955 0.05054 0.00052 0.10214 17 A2 -0.20686 -0.10847 -0.00261 0.12707 18 A3 0.01730 0.03782 0.00275 0.13137 19 A4 0.02375 0.04076 -0.00608 0.14755 20 A5 -0.05516 -0.00825 0.00207 0.15911 21 A6 0.04671 -0.01731 -0.00051 0.15974 22 A7 0.02306 0.13042 0.00004 0.16021 23 A8 0.14619 -0.03729 -0.00241 0.16395 24 A9 0.01621 0.12224 0.00203 0.16527 25 A10 -0.18310 -0.19352 -0.00037 0.21975 26 A11 -0.01293 -0.03696 0.00092 0.22043 27 A12 0.01010 0.02738 -0.00076 0.22369 28 A13 0.03142 0.13955 -0.00023 0.23187 29 A14 -0.13063 -0.13062 0.00023 0.27449 30 A15 -0.11513 -0.12144 -0.00076 0.34003 31 A16 0.22658 0.00143 0.00110 0.35565 32 A17 -0.09474 0.04108 -0.00009 0.36435 33 A18 0.08388 0.06587 -0.00011 0.36446 34 A19 0.02312 0.01345 0.00143 0.36675 35 A20 0.04697 0.03187 -0.00043 0.36698 36 A21 -0.05533 -0.04310 -0.00026 0.36716 37 A22 -0.05773 -0.03570 -0.00063 0.36747 38 A23 -0.00229 -0.01514 -0.00258 0.36771 39 A24 0.07121 0.04550 0.00209 0.39300 40 D1 0.04273 0.08097 0.01448 0.56245 41 D2 -0.04446 0.00223 -0.00492 0.58372 42 D3 0.13594 -0.09794 0.01779 0.83915 43 D4 0.04876 -0.17668 0.000001000.00000 44 D5 -0.09129 -0.23505 0.000001000.00000 45 D6 0.01616 -0.04459 0.000001000.00000 46 D7 -0.08434 -0.13186 0.000001000.00000 47 D8 -0.01764 -0.15679 0.000001000.00000 48 D9 0.08981 0.03367 0.000001000.00000 49 D10 -0.01069 -0.05361 0.000001000.00000 50 D11 -0.16494 0.31773 0.000001000.00000 51 D12 0.05093 0.31496 0.000001000.00000 52 D13 0.02262 0.26236 0.000001000.00000 53 D14 -0.10295 0.20721 0.000001000.00000 54 D15 0.11291 0.20445 0.000001000.00000 55 D16 0.08460 0.15185 0.000001000.00000 56 D17 -0.18858 0.12352 0.000001000.00000 57 D18 0.02728 0.12075 0.000001000.00000 58 D19 -0.00103 0.06815 0.000001000.00000 59 D20 0.12563 -0.09513 0.000001000.00000 60 D21 0.05226 -0.10207 0.000001000.00000 61 D22 0.09926 -0.02410 0.000001000.00000 62 D23 0.02589 -0.03104 0.000001000.00000 63 D24 -0.07321 -0.12756 0.000001000.00000 64 D25 -0.14658 -0.13451 0.000001000.00000 65 D26 -0.08644 -0.02994 0.000001000.00000 66 D27 0.00800 -0.06791 0.000001000.00000 67 D28 0.00095 -0.01411 0.000001000.00000 68 D29 0.09539 -0.05208 0.000001000.00000 RFO step: Lambda0=4.129311250D-04 Lambda=-1.46623974D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10733155 RMS(Int)= 0.00754904 Iteration 2 RMS(Cart)= 0.00909012 RMS(Int)= 0.00172728 Iteration 3 RMS(Cart)= 0.00012172 RMS(Int)= 0.00172555 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00172555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47481 0.00960 0.00000 0.01137 0.01137 2.48618 R2 2.02974 0.00046 0.00000 0.00099 0.00099 2.03072 R3 2.01552 0.00638 0.00000 0.01458 0.01458 2.03010 R4 2.85771 0.00066 0.00000 0.01435 0.01435 2.87205 R5 2.03357 -0.00025 0.00000 0.00016 0.00016 2.03373 R6 2.98460 0.00606 0.00000 0.02588 0.02588 3.01049 R7 2.03662 0.00248 0.00000 0.01028 0.01028 2.04690 R8 2.05280 -0.00051 0.00000 0.00050 0.00050 2.05330 R9 2.86079 0.00082 0.00000 0.01264 0.01264 2.87343 R10 2.04921 -0.00080 0.00000 0.00061 0.00061 2.04982 R11 2.04192 0.00228 0.00000 0.00875 0.00875 2.05067 R12 2.47194 0.01048 0.00000 0.01381 0.01381 2.48576 R13 2.03674 -0.00022 0.00000 0.00053 0.00053 2.03726 R14 2.03067 -0.00084 0.00000 -0.00145 -0.00145 2.02922 R15 2.01788 0.00525 0.00000 0.02265 0.02265 2.04053 A1 2.09783 0.00405 0.00000 0.02895 0.02774 2.12557 A2 2.16536 -0.00478 0.00000 -0.04288 -0.04409 2.12126 A3 2.01239 0.00135 0.00000 0.02451 0.02329 2.03569 A4 2.16507 0.00140 0.00000 0.00415 -0.00120 2.16387 A5 2.06536 0.00084 0.00000 0.01819 0.01284 2.07820 A6 2.03192 -0.00104 0.00000 0.01423 0.00888 2.04079 A7 1.99963 0.00944 0.00000 -0.02039 -0.02207 1.97756 A8 1.95355 -0.00405 0.00000 -0.04270 -0.04379 1.90976 A9 1.84747 -0.00027 0.00000 0.06151 0.06097 1.90844 A10 1.92165 -0.00559 0.00000 -0.01629 -0.01787 1.90378 A11 1.83902 0.00159 0.00000 0.06051 0.05981 1.89883 A12 1.89465 -0.00095 0.00000 -0.03389 -0.03276 1.86189 A13 2.01011 0.00975 0.00000 -0.01957 -0.01952 1.99059 A14 1.87960 -0.00039 0.00000 0.02589 0.02586 1.90546 A15 1.88649 -0.00529 0.00000 0.00358 0.00354 1.89003 A16 1.91686 -0.00266 0.00000 -0.00606 -0.00592 1.91093 A17 1.89140 -0.00271 0.00000 0.00665 0.00665 1.89805 A18 1.87487 0.00080 0.00000 -0.01024 -0.01032 1.86455 A19 2.18935 0.00193 0.00000 -0.00012 -0.00498 2.18437 A20 2.00860 -0.00082 0.00000 0.02541 0.02056 2.02915 A21 2.06546 0.00006 0.00000 0.00869 0.00380 2.06926 A22 2.14934 -0.00208 0.00000 -0.01931 -0.02237 2.12697 A23 2.12435 -0.00006 0.00000 -0.00019 -0.00325 2.12110 A24 1.99932 0.00296 0.00000 0.03884 0.03578 2.03510 D1 3.02414 0.00239 0.00000 0.11001 0.11015 3.13429 D2 0.10865 -0.00390 0.00000 -0.08761 -0.08779 0.02086 D3 -0.25602 0.00813 0.00000 0.20804 0.20822 -0.04780 D4 3.11167 0.00184 0.00000 0.01042 0.01028 3.12195 D5 -1.34421 -0.00896 0.00000 -0.23563 -0.23524 -1.57945 D6 2.73528 -0.00563 0.00000 -0.15930 -0.16009 2.57520 D7 0.67414 -0.00215 0.00000 -0.13296 -0.13238 0.54177 D8 1.57524 -0.00256 0.00000 -0.04096 -0.04070 1.53454 D9 -0.62846 0.00077 0.00000 0.03537 0.03446 -0.59400 D10 -2.68960 0.00425 0.00000 0.06171 0.06217 -2.62743 D11 -0.40464 -0.00031 0.00000 -0.02888 -0.02885 -0.43349 D12 1.74052 0.00261 0.00000 -0.03031 -0.03040 1.71012 D13 -2.52204 0.00064 0.00000 -0.02707 -0.02706 -2.54910 D14 1.81548 -0.00297 0.00000 -0.11743 -0.11710 1.69838 D15 -2.32254 -0.00006 0.00000 -0.11886 -0.11865 -2.44119 D16 -0.30192 -0.00203 0.00000 -0.11562 -0.11531 -0.41723 D17 -2.42788 -0.00598 0.00000 -0.13200 -0.13221 -2.56009 D18 -0.28271 -0.00307 0.00000 -0.13342 -0.13376 -0.41647 D19 1.73791 -0.00503 0.00000 -0.13018 -0.13042 1.60748 D20 1.38065 0.00747 0.00000 0.13207 0.13245 1.51309 D21 -1.54389 0.00123 0.00000 -0.05334 -0.05364 -1.59753 D22 -0.74452 0.00308 0.00000 0.11669 0.11699 -0.62753 D23 2.61412 -0.00317 0.00000 -0.06872 -0.06910 2.54503 D24 -2.78780 0.00515 0.00000 0.12853 0.12887 -2.65893 D25 0.57085 -0.00109 0.00000 -0.05688 -0.05722 0.51363 D26 0.24214 -0.00778 0.00000 -0.22642 -0.22599 0.01615 D27 -3.06062 -0.00106 0.00000 -0.07073 -0.07029 -3.13091 D28 -3.12291 -0.00144 0.00000 -0.03371 -0.03415 3.12612 D29 -0.14249 0.00528 0.00000 0.12198 0.12155 -0.02094 Item Value Threshold Converged? Maximum Force 0.010477 0.000450 NO RMS Force 0.004168 0.000300 NO Maximum Displacement 0.404310 0.001800 NO RMS Displacement 0.110309 0.001200 NO Predicted change in Energy=-1.012711D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573604 1.061722 1.774283 2 6 0 -0.298301 0.163650 1.369148 3 6 0 0.082399 -1.185849 0.782813 4 6 0 0.245810 -1.161159 -0.801673 5 6 0 -0.543262 -0.057939 -1.488955 6 6 0 -0.117411 1.171986 -1.679292 7 1 0 0.264891 2.008617 2.177862 8 1 0 -1.348558 0.391513 1.426142 9 1 0 -1.538226 -0.315091 -1.814777 10 1 0 0.858502 1.489329 -1.363115 11 1 0 -0.732398 1.913311 -2.167346 12 1 0 1.630261 0.869242 1.751733 13 1 0 -0.668516 -1.919367 1.049916 14 1 0 1.016462 -1.520231 1.225905 15 1 0 1.297133 -1.062633 -1.049924 16 1 0 -0.080927 -2.119239 -1.192719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315631 0.000000 3 C 2.505169 1.519826 0.000000 4 C 3.418215 2.600700 1.593081 0.000000 5 C 3.626258 2.877126 2.612386 1.520554 0.000000 6 C 3.523753 3.215967 3.414860 2.519069 1.315406 7 H 1.074612 2.091676 3.490571 4.350342 4.285943 8 H 2.065209 1.076201 2.224766 3.148962 3.057499 9 H 4.385977 3.450215 3.183099 2.219233 1.078073 10 H 3.179194 3.249750 3.516236 2.777714 2.091606 11 H 4.238783 3.969451 4.355701 3.503473 2.093279 12 H 1.074281 2.088919 2.749197 3.543885 4.010726 13 H 3.309752 2.139609 1.083174 2.199830 3.150629 14 H 2.676438 2.141162 1.086561 2.198616 3.455648 15 H 3.607287 3.146600 2.202200 1.084720 2.142245 16 H 4.398866 3.438313 2.191031 1.085169 2.133182 6 7 8 9 10 6 C 0.000000 7 H 3.965317 0.000000 8 H 3.430537 2.404854 0.000000 9 H 2.061182 4.959034 3.322472 0.000000 10 H 1.073815 3.627747 3.722400 3.033848 0.000000 11 H 1.079801 4.459204 3.950782 2.395713 1.832352 12 H 3.862375 1.828660 3.034402 4.915481 3.268393 13 H 4.160379 4.191965 2.438066 3.396552 4.446764 14 H 4.119936 3.731468 3.047651 4.150246 3.973088 15 H 2.718559 4.573479 3.904501 3.030360 2.608255 16 H 3.327197 5.340375 3.843071 2.401171 3.732736 11 12 13 14 15 11 H 0.000000 12 H 4.693764 0.000000 13 H 5.004426 3.681476 0.000000 14 H 5.134382 2.522465 1.740527 0.000000 15 H 3.771455 3.419415 3.001183 2.338284 0.000000 16 H 4.199496 4.530892 2.326934 2.722649 1.742371 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 1.899303 0.975524 -0.260328 2 6 0 1.313196 0.098131 0.525512 3 6 0 0.728056 -1.218337 0.041370 4 6 0 -0.805791 -1.110961 -0.375393 5 6 0 -1.554432 0.025054 0.303645 6 6 0 -1.610375 1.263999 -0.134735 7 1 0 2.295432 1.899574 0.119155 8 1 0 1.211139 0.320778 1.573473 9 1 0 -2.049570 -0.216642 1.230285 10 1 0 -1.124752 1.566271 -1.043515 11 1 0 -2.152989 2.028569 0.400965 12 1 0 2.038148 0.786433 -1.308682 13 1 0 0.832415 -1.966142 0.818006 14 1 0 1.298729 -1.573586 -0.812296 15 1 0 -0.875391 -0.997712 -1.451937 16 1 0 -1.292907 -2.048006 -0.125883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8768587 2.7780023 2.0193541 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 221.6969762519 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= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.009429 0.008741 0.005473 Ang= 1.60 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=4723691. 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) = -231.681225222 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0021 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 -0.000236398 -0.002326630 0.006142359 2 6 0.002882993 -0.001866775 -0.001106745 3 6 -0.000977763 0.003407417 -0.003680716 4 6 -0.001870003 0.002912891 0.002949571 5 6 -0.004045059 -0.003257196 0.001852786 6 6 0.000480559 0.001139102 -0.005032221 7 1 0.000774658 -0.000354607 -0.001266895 8 1 0.000861003 -0.001389077 -0.002280289 9 1 0.001120850 -0.001252362 0.000998718 10 1 -0.000468756 0.000463342 -0.000465939 11 1 0.002637058 -0.002759121 0.002594681 12 1 0.000886092 0.001155521 -0.000692181 13 1 -0.001600107 0.000609784 -0.001106464 14 1 -0.001044168 0.000793537 -0.002570910 15 1 -0.000806690 0.002541283 0.002598256 16 1 0.001405731 0.000182890 0.001065987 ------------------------------------------------------------------- Cartesian Forces: Max 0.006142359 RMS 0.002181059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008598746 RMS 0.002468989 Search for a saddle point. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11961 0.00077 0.01026 0.01560 0.01825 Eigenvalues --- 0.01944 0.02381 0.02954 0.03083 0.03627 Eigenvalues --- 0.04444 0.05337 0.06224 0.07064 0.09379 Eigenvalues --- 0.10400 0.12680 0.13019 0.14776 0.16014 Eigenvalues --- 0.16034 0.16107 0.16479 0.16566 0.21881 Eigenvalues --- 0.21969 0.22318 0.23543 0.27450 0.34003 Eigenvalues --- 0.35612 0.36435 0.36455 0.36675 0.36706 Eigenvalues --- 0.36716 0.36754 0.36782 0.39307 0.55819 Eigenvalues --- 0.58331 0.838891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D11 D12 D13 D5 1 0.40177 0.32010 0.31807 0.26333 -0.23483 D14 D15 A10 D4 R9 1 0.21223 0.21020 -0.19199 -0.17673 -0.16753 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25402 0.03520 -0.00056 -0.11961 2 R2 -0.14157 -0.02933 -0.00393 0.00077 3 R3 0.30243 0.00393 -0.00105 0.01026 4 R4 -0.27102 -0.15450 0.00227 0.01560 5 R5 0.00003 0.00233 -0.00241 0.01825 6 R6 0.21393 0.40177 0.00184 0.01944 7 R7 0.09476 0.00314 -0.00337 0.02381 8 R8 -0.00008 -0.00987 -0.00083 0.02954 9 R9 -0.27105 -0.16753 -0.00037 0.03083 10 R10 -0.02997 -0.00470 -0.00225 0.03627 11 R11 0.10417 -0.00522 -0.00130 0.04444 12 R12 0.25403 0.02700 -0.00079 0.05337 13 R13 -0.00005 0.00107 0.00011 0.06224 14 R14 0.00003 0.00113 -0.00148 0.07064 15 R15 -0.26315 -0.05843 -0.00077 0.09379 16 A1 0.19667 0.05458 -0.00618 0.10400 17 A2 -0.20821 -0.10298 -0.00025 0.12680 18 A3 0.01454 0.04249 0.00019 0.13019 19 A4 0.01949 0.03716 -0.00357 0.14776 20 A5 -0.06043 -0.01518 0.00040 0.16014 21 A6 0.04270 -0.02019 0.00029 0.16034 22 A7 0.02022 0.12477 0.00098 0.16107 23 A8 0.14366 -0.04145 0.00288 0.16479 24 A9 0.01358 0.11620 0.00049 0.16566 25 A10 -0.17914 -0.19199 0.00032 0.21881 26 A11 -0.01320 -0.04331 0.00047 0.21969 27 A12 0.01339 0.03032 -0.00166 0.22318 28 A13 0.03123 0.13674 -0.01126 0.23543 29 A14 -0.12960 -0.12862 -0.00029 0.27450 30 A15 -0.11568 -0.11823 -0.00028 0.34003 31 A16 0.22558 -0.00063 -0.00444 0.35612 32 A17 -0.09679 0.04097 0.00009 0.36435 33 A18 0.08608 0.06662 -0.00219 0.36455 34 A19 0.01910 0.01331 0.00034 0.36675 35 A20 0.04302 0.03155 -0.00202 0.36706 36 A21 -0.06016 -0.04462 0.00017 0.36716 37 A22 -0.06082 -0.03374 0.00172 0.36754 38 A23 -0.00573 -0.01334 0.00204 0.36782 39 A24 0.06695 0.04691 -0.00141 0.39307 40 D1 0.03759 0.07997 0.01110 0.55819 41 D2 -0.04015 0.00236 -0.00183 0.58331 42 D3 0.12947 -0.09912 0.00238 0.83889 43 D4 0.05172 -0.17673 0.000001000.00000 44 D5 -0.09348 -0.23483 0.000001000.00000 45 D6 0.01852 -0.04313 0.000001000.00000 46 D7 -0.08694 -0.12219 0.000001000.00000 47 D8 -0.01879 -0.15870 0.000001000.00000 48 D9 0.09320 0.03300 0.000001000.00000 49 D10 -0.01225 -0.04606 0.000001000.00000 50 D11 -0.17773 0.32010 0.000001000.00000 51 D12 0.03967 0.31807 0.000001000.00000 52 D13 0.00890 0.26333 0.000001000.00000 53 D14 -0.10972 0.21223 0.000001000.00000 54 D15 0.10769 0.21020 0.000001000.00000 55 D16 0.07692 0.15546 0.000001000.00000 56 D17 -0.19911 0.11940 0.000001000.00000 57 D18 0.01830 0.11737 0.000001000.00000 58 D19 -0.01247 0.06263 0.000001000.00000 59 D20 0.12645 -0.09588 0.000001000.00000 60 D21 0.05178 -0.10421 0.000001000.00000 61 D22 0.10255 -0.02438 0.000001000.00000 62 D23 0.02788 -0.03271 0.000001000.00000 63 D24 -0.07104 -0.12686 0.000001000.00000 64 D25 -0.14571 -0.13519 0.000001000.00000 65 D26 -0.07954 -0.02637 0.000001000.00000 66 D27 0.01251 -0.06458 0.000001000.00000 67 D28 -0.00159 -0.01660 0.000001000.00000 68 D29 0.09046 -0.05481 0.000001000.00000 RFO step: Lambda0=2.632887298D-06 Lambda=-5.24780081D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11434616 RMS(Int)= 0.01608884 Iteration 2 RMS(Cart)= 0.03171011 RMS(Int)= 0.00054582 Iteration 3 RMS(Cart)= 0.00079364 RMS(Int)= 0.00025618 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00025618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48618 0.00119 0.00000 -0.00750 -0.00750 2.47869 R2 2.03072 -0.00101 0.00000 -0.00413 -0.00413 2.02659 R3 2.03010 0.00068 0.00000 0.00893 0.00893 2.03903 R4 2.87205 -0.00523 0.00000 -0.00655 -0.00655 2.86551 R5 2.03373 -0.00126 0.00000 -0.00557 -0.00557 2.02815 R6 3.01049 -0.00669 0.00000 -0.20109 -0.20109 2.80940 R7 2.04690 0.00042 0.00000 0.00828 0.00828 2.05518 R8 2.05330 -0.00219 0.00000 -0.00653 -0.00653 2.04677 R9 2.87343 -0.00394 0.00000 -0.00115 -0.00115 2.87228 R10 2.04982 -0.00115 0.00000 -0.00131 -0.00131 2.04851 R11 2.05067 -0.00097 0.00000 0.00185 0.00185 2.05252 R12 2.48576 0.00020 0.00000 -0.00897 -0.00897 2.47679 R13 2.03726 -0.00104 0.00000 -0.00407 -0.00407 2.03319 R14 2.02922 -0.00043 0.00000 -0.00208 -0.00208 2.02713 R15 2.04053 -0.00457 0.00000 -0.01170 -0.01170 2.02883 A1 2.12557 0.00004 0.00000 0.01067 0.01039 2.13595 A2 2.12126 0.00097 0.00000 -0.00697 -0.00726 2.11401 A3 2.03569 -0.00095 0.00000 -0.00219 -0.00247 2.03321 A4 2.16387 0.00040 0.00000 -0.00222 -0.00232 2.16155 A5 2.07820 0.00183 0.00000 0.01594 0.01584 2.09405 A6 2.04079 -0.00221 0.00000 -0.01310 -0.01320 2.02759 A7 1.97756 0.00860 0.00000 -0.00052 -0.00077 1.97679 A8 1.90976 -0.00091 0.00000 -0.02973 -0.02997 1.87979 A9 1.90844 -0.00353 0.00000 0.00178 0.00166 1.91010 A10 1.90378 -0.00445 0.00000 -0.01153 -0.01185 1.89193 A11 1.89883 -0.00218 0.00000 0.02545 0.02539 1.92422 A12 1.86189 0.00212 0.00000 0.01592 0.01596 1.87785 A13 1.99059 0.00742 0.00000 0.00434 0.00433 1.99492 A14 1.90546 -0.00266 0.00000 0.00094 0.00083 1.90629 A15 1.89003 -0.00345 0.00000 0.01067 0.01065 1.90068 A16 1.91093 -0.00085 0.00000 -0.02683 -0.02687 1.88407 A17 1.89805 -0.00257 0.00000 -0.00941 -0.00944 1.88861 A18 1.86455 0.00180 0.00000 0.02211 0.02195 1.88650 A19 2.18437 -0.00047 0.00000 -0.02404 -0.02514 2.15923 A20 2.02915 -0.00146 0.00000 0.00944 0.00835 2.03751 A21 2.06926 0.00197 0.00000 0.01688 0.01577 2.08504 A22 2.12697 0.00069 0.00000 -0.00230 -0.00232 2.12465 A23 2.12110 0.00000 0.00000 -0.00638 -0.00639 2.11470 A24 2.03510 -0.00069 0.00000 0.00873 0.00871 2.04382 D1 3.13429 -0.00049 0.00000 0.00944 0.00956 -3.13933 D2 0.02086 -0.00133 0.00000 -0.01719 -0.01731 0.00355 D3 -0.04780 0.00140 0.00000 0.05550 0.05562 0.00781 D4 3.12195 0.00056 0.00000 0.02887 0.02874 -3.13249 D5 -1.57945 -0.00241 0.00000 -0.28441 -0.28420 -1.86365 D6 2.57520 -0.00191 0.00000 -0.24758 -0.24762 2.32758 D7 0.54177 -0.00194 0.00000 -0.25086 -0.25077 0.29100 D8 1.53454 -0.00154 0.00000 -0.25787 -0.25784 1.27670 D9 -0.59400 -0.00103 0.00000 -0.22105 -0.22125 -0.81526 D10 -2.62743 -0.00106 0.00000 -0.22432 -0.22441 -2.85184 D11 -0.43349 -0.00322 0.00000 0.01343 0.01346 -0.42003 D12 1.71012 -0.00113 0.00000 -0.01770 -0.01773 1.69239 D13 -2.54910 -0.00231 0.00000 0.01489 0.01493 -2.53417 D14 1.69838 -0.00177 0.00000 -0.03345 -0.03341 1.66498 D15 -2.44119 0.00031 0.00000 -0.06459 -0.06460 -2.50579 D16 -0.41723 -0.00087 0.00000 -0.03199 -0.03194 -0.44917 D17 -2.56009 -0.00288 0.00000 -0.00678 -0.00681 -2.56689 D18 -0.41647 -0.00080 0.00000 -0.03792 -0.03800 -0.45447 D19 1.60748 -0.00198 0.00000 -0.00532 -0.00534 1.60214 D20 1.51309 0.00290 0.00000 0.10987 0.10982 1.62291 D21 -1.59753 0.00156 0.00000 0.02121 0.02135 -1.57618 D22 -0.62753 0.00177 0.00000 0.12588 0.12578 -0.50175 D23 2.54503 0.00043 0.00000 0.03722 0.03731 2.58234 D24 -2.65893 0.00154 0.00000 0.11960 0.11946 -2.53947 D25 0.51363 0.00020 0.00000 0.03094 0.03099 0.54462 D26 0.01615 -0.00056 0.00000 -0.06270 -0.06281 -0.04666 D27 -3.13091 -0.00017 0.00000 -0.05240 -0.05251 3.09977 D28 3.12612 0.00075 0.00000 0.02768 0.02779 -3.12927 D29 -0.02094 0.00114 0.00000 0.03798 0.03809 0.01716 Item Value Threshold Converged? Maximum Force 0.008599 0.000450 NO RMS Force 0.002469 0.000300 NO Maximum Displacement 0.585344 0.001800 NO RMS Displacement 0.141863 0.001200 NO Predicted change in Energy=-3.887150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571142 1.005628 1.927076 2 6 0 -0.257072 0.206746 1.297541 3 6 0 0.141334 -1.137095 0.718995 4 6 0 0.230176 -1.134376 -0.765014 5 6 0 -0.606063 -0.059334 -1.439716 6 6 0 -0.146048 1.124936 -1.761776 7 1 0 0.263293 1.951009 2.329046 8 1 0 -1.283192 0.492913 1.166948 9 1 0 -1.614251 -0.325520 -1.704863 10 1 0 0.856582 1.424199 -1.525371 11 1 0 -0.762631 1.840545 -2.272040 12 1 0 1.608316 0.740172 2.061484 13 1 0 -0.612935 -1.861941 1.016409 14 1 0 1.084223 -1.450059 1.150420 15 1 0 1.262948 -0.988754 -1.060454 16 1 0 -0.094357 -2.101207 -1.138683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311665 0.000000 3 C 2.497090 1.516362 0.000000 4 C 3.455897 2.508018 1.486669 0.000000 5 C 3.722263 2.772214 2.525907 1.519945 0.000000 6 C 3.759816 3.196063 3.369510 2.497912 1.310660 7 H 1.072426 2.092184 3.484756 4.369658 4.358994 8 H 2.068629 1.073252 2.210625 2.944627 2.749214 9 H 4.442846 3.337615 3.100939 2.222493 1.075919 10 H 3.489422 3.269748 3.479797 2.741684 2.085075 11 H 4.484262 3.958131 4.316224 3.479504 2.080100 12 H 1.079009 2.085143 2.734674 3.660914 4.219133 13 H 3.233312 2.117815 1.087556 2.100870 3.046636 14 H 2.626185 2.136755 1.083104 2.120835 3.391163 15 H 3.658072 3.049561 2.108664 1.084024 2.121524 16 H 4.415222 3.359808 2.106188 1.086146 2.126432 6 7 8 9 10 6 C 0.000000 7 H 4.193421 0.000000 8 H 3.204679 2.422423 0.000000 9 H 2.064627 4.998018 3.004452 0.000000 10 H 1.072713 3.935232 3.562935 3.032945 0.000000 11 H 1.073611 4.715371 3.730112 2.395576 1.831040 12 H 4.224115 1.829427 3.036799 5.070109 3.728073 13 H 4.105816 4.126667 2.453007 3.281546 4.406682 14 H 4.077383 3.691931 3.062690 4.086440 3.933578 15 H 2.635300 4.596763 3.693167 3.022155 2.490708 16 H 3.286171 5.345420 3.668613 2.404933 3.671826 11 12 13 14 15 11 H 0.000000 12 H 5.060794 0.000000 13 H 4.954262 3.577307 0.000000 14 H 5.094328 2.429367 1.751557 0.000000 15 H 3.684541 3.585382 2.931681 2.265548 0.000000 16 H 4.155539 4.605822 2.229482 2.655755 1.756687 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 2.055562 0.891245 -0.209608 2 6 0 1.237095 0.152512 0.500919 3 6 0 0.668421 -1.171421 0.028518 4 6 0 -0.769780 -1.094616 -0.340080 5 6 0 -1.527558 0.039721 0.330207 6 6 0 -1.689498 1.224023 -0.207414 7 1 0 2.445499 1.823749 0.148837 8 1 0 0.932264 0.477209 1.477402 9 1 0 -1.992332 -0.180511 1.275239 10 1 0 -1.252071 1.478936 -1.153136 11 1 0 -2.265146 1.984156 0.286010 12 1 0 2.367390 0.586674 -1.196655 13 1 0 0.776944 -1.886607 0.840620 14 1 0 1.251035 -1.535834 -0.808667 15 1 0 -0.856886 -0.966456 -1.412971 16 1 0 -1.252156 -2.030097 -0.071935 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2266272 2.6813984 2.0096824 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 223.7070017058 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= 8.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.014034 0.009906 0.003111 Ang= 2.00 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=4723469. 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) = -231.679536280 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0009 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 0.006827357 0.001122766 0.003347430 2 6 0.002725956 -0.004206997 0.003171302 3 6 -0.013966852 0.000708784 0.040798590 4 6 0.002889205 0.003439703 -0.040632091 5 6 -0.000115132 -0.009805409 -0.006329601 6 6 -0.000887618 0.004480715 -0.003663923 7 1 -0.000179827 0.000659671 0.000002113 8 1 -0.000285395 -0.000078665 -0.000602009 9 1 -0.001147389 0.000042578 0.002514929 10 1 0.000632338 0.000982396 -0.000862717 11 1 0.000905364 0.001771149 0.001011179 12 1 -0.002563027 0.001576223 0.000814731 13 1 0.001511771 0.000287631 0.003944747 14 1 -0.000633631 -0.001153798 0.001245664 15 1 -0.000352224 -0.000289429 -0.002068922 16 1 0.004639104 0.000462683 -0.002691423 ------------------------------------------------------------------- Cartesian Forces: Max 0.040798590 RMS 0.008986183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053022479 RMS 0.007081987 Search for a saddle point. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12231 -0.01693 0.01025 0.01530 0.01795 Eigenvalues --- 0.02188 0.02936 0.03019 0.03219 0.03642 Eigenvalues --- 0.04777 0.05344 0.06196 0.07033 0.09423 Eigenvalues --- 0.12512 0.12993 0.13947 0.15770 0.16022 Eigenvalues --- 0.16065 0.16121 0.16502 0.16948 0.21888 Eigenvalues --- 0.22000 0.22322 0.23740 0.27450 0.34005 Eigenvalues --- 0.35606 0.36435 0.36457 0.36678 0.36712 Eigenvalues --- 0.36717 0.36754 0.36786 0.39365 0.55900 Eigenvalues --- 0.58343 0.839731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D11 D5 D12 D13 1 0.37316 0.31416 -0.30639 0.30309 0.25810 D8 D14 D15 D7 A10 1 -0.22837 0.19882 0.18775 -0.18754 -0.18367 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25416 0.03318 0.01695 -0.12231 2 R2 -0.14146 -0.02924 -0.01251 -0.01693 3 R3 0.30219 0.00520 -0.00078 0.01025 4 R4 -0.27085 -0.14928 0.00198 0.01530 5 R5 0.00016 0.00144 0.00190 0.01795 6 R6 0.21841 0.37316 0.00011 0.02188 7 R7 0.09456 0.00513 0.00183 0.02936 8 R8 0.00007 -0.01021 0.00425 0.03019 9 R9 -0.27100 -0.16058 -0.00726 0.03219 10 R10 -0.02994 -0.00447 0.00072 0.03642 11 R11 0.10412 -0.00417 0.00568 0.04777 12 R12 0.25420 0.02542 0.00205 0.05344 13 R13 0.00004 0.00054 0.00101 0.06196 14 R14 0.00008 0.00096 0.00006 0.07033 15 R15 -0.26286 -0.05822 0.00123 0.09423 16 A1 0.19528 0.05802 0.00730 0.12512 17 A2 -0.20915 -0.10014 -0.00191 0.12993 18 A3 0.01346 0.04284 0.02206 0.13947 19 A4 0.01899 0.03510 0.02355 0.15770 20 A5 -0.06133 -0.01315 -0.00202 0.16022 21 A6 0.04242 -0.02186 0.00727 0.16065 22 A7 0.01864 0.11590 0.00891 0.16121 23 A8 0.14333 -0.04985 -0.00156 0.16502 24 A9 0.01335 0.11109 -0.02585 0.16948 25 A10 -0.17694 -0.18367 -0.00163 0.21888 26 A11 -0.01291 -0.03563 -0.00145 0.22000 27 A12 0.01621 0.03506 -0.00022 0.22322 28 A13 0.03172 0.13004 0.00911 0.23740 29 A14 -0.12779 -0.12055 -0.00035 0.27450 30 A15 -0.11503 -0.10767 0.00126 0.34005 31 A16 0.22646 -0.00814 -0.00201 0.35606 32 A17 -0.09592 0.03702 0.00022 0.36435 33 A18 0.08826 0.07131 0.00072 0.36457 34 A19 0.01781 0.00713 0.00164 0.36678 35 A20 0.04087 0.03264 0.00166 0.36712 36 A21 -0.06225 -0.04130 0.00109 0.36717 37 A22 -0.06102 -0.03371 0.00042 0.36754 38 A23 -0.00584 -0.01375 -0.00151 0.36786 39 A24 0.06649 0.04759 -0.00815 0.39365 40 D1 0.03727 0.07923 0.02446 0.55900 41 D2 -0.03969 -0.00160 -0.00680 0.58343 42 D3 0.12813 -0.07966 0.01121 0.83973 43 D4 0.05117 -0.16049 0.000001000.00000 44 D5 -0.08786 -0.30639 0.000001000.00000 45 D6 0.02456 -0.11419 0.000001000.00000 46 D7 -0.08144 -0.18754 0.000001000.00000 47 D8 -0.01365 -0.22837 0.000001000.00000 48 D9 0.09877 -0.03617 0.000001000.00000 49 D10 -0.00723 -0.10953 0.000001000.00000 50 D11 -0.17970 0.31416 0.000001000.00000 51 D12 0.03983 0.30309 0.000001000.00000 52 D13 0.00688 0.25810 0.000001000.00000 53 D14 -0.10876 0.19882 0.000001000.00000 54 D15 0.11077 0.18775 0.000001000.00000 55 D16 0.07782 0.14276 0.000001000.00000 56 D17 -0.20081 0.11267 0.000001000.00000 57 D18 0.01872 0.10161 0.000001000.00000 58 D19 -0.01423 0.05662 0.000001000.00000 59 D20 0.12417 -0.06246 0.000001000.00000 60 D21 0.04966 -0.09480 0.000001000.00000 61 D22 0.10127 0.01201 0.000001000.00000 62 D23 0.02676 -0.02033 0.000001000.00000 63 D24 -0.07240 -0.08723 0.000001000.00000 64 D25 -0.14691 -0.11957 0.000001000.00000 65 D26 -0.07673 -0.04108 0.000001000.00000 66 D27 0.01507 -0.07378 0.000001000.00000 67 D28 -0.00359 -0.01025 0.000001000.00000 68 D29 0.08821 -0.04296 0.000001000.00000 RFO step: Lambda0=2.305961943D-03 Lambda=-2.81003104D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.11361872 RMS(Int)= 0.01049846 Iteration 2 RMS(Cart)= 0.02095872 RMS(Int)= 0.00089983 Iteration 3 RMS(Cart)= 0.00006658 RMS(Int)= 0.00089903 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00089903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47869 0.00662 0.00000 0.00347 0.00347 2.48216 R2 2.02659 0.00063 0.00000 -0.00681 -0.00681 2.01978 R3 2.03903 -0.00275 0.00000 -0.00170 -0.00170 2.03733 R4 2.86551 0.00003 0.00000 -0.00293 -0.00293 2.86258 R5 2.02815 0.00033 0.00000 -0.00055 -0.00055 2.02760 R6 2.80940 0.05302 0.00000 0.26522 0.26522 3.07461 R7 2.05518 -0.00016 0.00000 0.00317 0.00317 2.05835 R8 2.04677 0.00028 0.00000 0.00157 0.00157 2.04834 R9 2.87228 0.00180 0.00000 0.00893 0.00893 2.88121 R10 2.04851 0.00019 0.00000 -0.00343 -0.00343 2.04508 R11 2.05252 -0.00087 0.00000 0.00359 0.00359 2.05610 R12 2.47679 0.00763 0.00000 0.00950 0.00950 2.48629 R13 2.03319 0.00044 0.00000 -0.00035 -0.00035 2.03284 R14 2.02713 0.00067 0.00000 0.00236 0.00236 2.02949 R15 2.02883 0.00018 0.00000 -0.01492 -0.01492 2.01391 A1 2.13595 -0.00100 0.00000 0.00557 0.00224 2.13820 A2 2.11401 0.00187 0.00000 0.00405 0.00072 2.11473 A3 2.03321 -0.00088 0.00000 -0.01034 -0.01371 2.01950 A4 2.16155 0.00180 0.00000 -0.01291 -0.01305 2.14850 A5 2.09405 -0.00048 0.00000 -0.00506 -0.00520 2.08885 A6 2.02759 -0.00131 0.00000 0.01793 0.01778 2.04537 A7 1.97679 0.01151 0.00000 -0.04705 -0.04788 1.92891 A8 1.87979 -0.00289 0.00000 0.02826 0.02911 1.90891 A9 1.91010 -0.00599 0.00000 -0.03708 -0.03856 1.87154 A10 1.89193 -0.00024 0.00000 0.05705 0.05729 1.94922 A11 1.92422 -0.00269 0.00000 -0.00478 -0.00719 1.91704 A12 1.87785 -0.00016 0.00000 0.00823 0.00826 1.88611 A13 1.99492 0.00955 0.00000 -0.06656 -0.06660 1.92832 A14 1.90629 -0.00043 0.00000 0.01740 0.01751 1.92380 A15 1.90068 -0.00156 0.00000 0.03192 0.03052 1.93120 A16 1.88407 -0.00252 0.00000 0.03247 0.03289 1.91696 A17 1.88861 -0.00460 0.00000 -0.02128 -0.02119 1.86742 A18 1.88650 -0.00092 0.00000 0.00905 0.00858 1.89507 A19 2.15923 0.00372 0.00000 -0.00027 -0.00032 2.15891 A20 2.03751 -0.00256 0.00000 -0.00787 -0.00792 2.02958 A21 2.08504 -0.00110 0.00000 0.00720 0.00715 2.09218 A22 2.12465 0.00029 0.00000 -0.00140 -0.00239 2.12227 A23 2.11470 0.00172 0.00000 0.01136 0.01038 2.12508 A24 2.04382 -0.00201 0.00000 -0.01030 -0.01129 2.03252 D1 -3.13933 -0.00008 0.00000 -0.03776 -0.03743 3.10643 D2 0.00355 -0.00034 0.00000 -0.00493 -0.00482 -0.00127 D3 0.00781 -0.00038 0.00000 0.12095 0.12084 0.12866 D4 -3.13249 -0.00064 0.00000 0.15378 0.15345 -2.97904 D5 -1.86365 0.00071 0.00000 -0.06638 -0.06710 -1.93075 D6 2.32758 -0.00411 0.00000 -0.12795 -0.12801 2.19957 D7 0.29100 0.00089 0.00000 -0.13360 -0.13260 0.15840 D8 1.27670 0.00096 0.00000 -0.09809 -0.09896 1.17774 D9 -0.81526 -0.00387 0.00000 -0.15966 -0.15987 -0.97512 D10 -2.85184 0.00113 0.00000 -0.16531 -0.16446 -3.01630 D11 -0.42003 -0.00465 0.00000 -0.16098 -0.16078 -0.58080 D12 1.69239 -0.00174 0.00000 -0.15144 -0.15128 1.54111 D13 -2.53417 -0.00400 0.00000 -0.11225 -0.11152 -2.64569 D14 1.66498 -0.00124 0.00000 -0.11603 -0.11646 1.54852 D15 -2.50579 0.00167 0.00000 -0.10649 -0.10696 -2.61275 D16 -0.44917 -0.00059 0.00000 -0.06730 -0.06720 -0.51637 D17 -2.56689 -0.00310 0.00000 -0.07518 -0.07544 -2.64233 D18 -0.45447 -0.00019 0.00000 -0.06563 -0.06594 -0.52042 D19 1.60214 -0.00245 0.00000 -0.02645 -0.02618 1.57597 D20 1.62291 0.00172 0.00000 0.10946 0.10868 1.73160 D21 -1.57618 0.00278 0.00000 0.09047 0.08976 -1.48642 D22 -0.50175 -0.00219 0.00000 0.10736 0.10740 -0.39435 D23 2.58234 -0.00112 0.00000 0.08837 0.08848 2.67081 D24 -2.53947 0.00267 0.00000 0.09070 0.09133 -2.44813 D25 0.54462 0.00374 0.00000 0.07171 0.07241 0.61703 D26 -0.04666 0.00105 0.00000 -0.02348 -0.02349 -0.07015 D27 3.09977 0.00160 0.00000 0.06231 0.06223 -3.12119 D28 -3.12927 0.00000 0.00000 -0.00353 -0.00344 -3.13272 D29 0.01716 0.00055 0.00000 0.08226 0.08227 0.09943 Item Value Threshold Converged? Maximum Force 0.053022 0.000450 NO RMS Force 0.007082 0.000300 NO Maximum Displacement 0.320133 0.001800 NO RMS Displacement 0.119756 0.001200 NO Predicted change in Energy=-1.619688D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595257 0.948443 2.029370 2 6 0 -0.234483 0.242228 1.295831 3 6 0 0.089345 -1.146797 0.785541 4 6 0 0.295167 -1.127860 -0.828292 5 6 0 -0.617698 -0.089149 -1.470454 6 6 0 -0.218067 1.112173 -1.828439 7 1 0 0.369842 1.940126 2.358202 8 1 0 -1.179022 0.662319 1.008406 9 1 0 -1.620336 -0.408861 -1.693396 10 1 0 0.778984 1.456754 -1.627083 11 1 0 -0.887576 1.821039 -2.258571 12 1 0 1.604679 0.614582 2.208038 13 1 0 -0.701704 -1.834261 1.082300 14 1 0 1.006838 -1.460942 1.269721 15 1 0 1.327034 -0.910237 -1.071332 16 1 0 0.033205 -2.091696 -1.259843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313502 0.000000 3 C 2.488592 1.514811 0.000000 4 C 3.545041 2.582551 1.627015 0.000000 5 C 3.846638 2.812294 2.589989 1.524669 0.000000 6 C 3.946010 3.243168 3.468478 2.506283 1.315688 7 H 1.068821 2.092056 3.475778 4.424009 4.444299 8 H 2.066955 1.072961 2.220659 2.958282 2.650384 9 H 4.539837 3.358569 3.100434 2.221377 1.075733 10 H 3.696185 3.323495 3.615914 2.748159 2.089275 11 H 4.620244 3.943723 4.362229 3.484334 2.083934 12 H 1.078108 2.086452 2.724369 3.737676 4.354939 13 H 3.212864 2.139088 1.089234 2.267843 3.093384 14 H 2.559610 2.107687 1.083932 2.240329 3.468355 15 H 3.688433 3.061041 2.244062 1.082210 2.148365 16 H 4.514119 3.471358 2.253792 1.088044 2.116182 6 7 8 9 10 6 C 0.000000 7 H 4.308027 0.000000 8 H 3.028777 2.419446 0.000000 9 H 2.073196 5.088614 2.939714 0.000000 10 H 1.073960 4.035286 3.377975 3.040009 0.000000 11 H 1.065714 4.786425 3.478607 2.414294 1.819039 12 H 4.456808 1.817811 3.031565 5.164237 4.012378 13 H 4.169866 4.125789 2.542874 3.252712 4.512646 14 H 4.209502 3.627371 3.058514 4.097435 4.117808 15 H 2.655314 4.560974 3.616430 3.053741 2.492362 16 H 3.263620 5.427629 3.768162 2.398770 3.644523 11 12 13 14 15 11 H 0.000000 12 H 5.255232 0.000000 13 H 4.955521 3.547326 0.000000 14 H 5.177745 2.354921 1.758865 0.000000 15 H 3.711321 3.627179 3.099634 2.426176 0.000000 16 H 4.141834 4.671152 2.468197 2.782895 1.762207 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 2.147982 0.858097 -0.219979 2 6 0 1.235967 0.221306 0.478600 3 6 0 0.737862 -1.163868 0.121058 4 6 0 -0.802208 -1.099298 -0.399703 5 6 0 -1.563773 0.006560 0.322593 6 6 0 -1.783296 1.197568 -0.191551 7 1 0 2.469962 1.847971 0.022626 8 1 0 0.788402 0.698999 1.328742 9 1 0 -1.992230 -0.253399 1.274459 10 1 0 -1.375980 1.483385 -1.143283 11 1 0 -2.304169 1.954359 0.348546 12 1 0 2.505483 0.466933 -1.158860 13 1 0 0.843649 -1.819817 0.984176 14 1 0 1.377594 -1.541286 -0.668378 15 1 0 -0.829093 -0.926499 -1.467690 16 1 0 -1.318818 -2.032827 -0.186448 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2997963 2.5038149 1.9189571 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 220.4895904240 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= 9.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.009181 0.002357 -0.005964 Ang= 1.28 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=4723320. 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) = -231.681140978 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0022 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 0.010965568 0.003935291 -0.008347912 2 6 -0.000174334 -0.003334004 0.001846198 3 6 0.003291082 0.006808174 -0.017597872 4 6 -0.017994131 0.002505993 0.016623505 5 6 0.009665897 -0.006572935 -0.009587334 6 6 0.000094883 -0.000849626 0.007625396 7 1 -0.002648657 0.002399135 0.002598096 8 1 -0.001836198 -0.002897232 0.003282010 9 1 -0.001473606 0.000835768 0.003965299 10 1 0.000619119 -0.000457583 -0.001745506 11 1 -0.003015607 0.003492888 -0.005043304 12 1 -0.003851050 -0.002287684 0.006469164 13 1 0.002017064 0.001065709 -0.006562399 14 1 -0.000323467 -0.004901183 -0.004131561 15 1 -0.000173909 0.001052294 0.004281922 16 1 0.004837345 -0.000795005 0.006324298 ------------------------------------------------------------------- Cartesian Forces: Max 0.017994131 RMS 0.006168769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023212787 RMS 0.004994064 Search for a saddle point. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12297 0.00080 0.01115 0.01524 0.01850 Eigenvalues --- 0.02464 0.02953 0.03014 0.03371 0.03655 Eigenvalues --- 0.04892 0.05496 0.06300 0.07242 0.09022 Eigenvalues --- 0.12392 0.12686 0.14328 0.16010 0.16027 Eigenvalues --- 0.16080 0.16440 0.16525 0.20728 0.21961 Eigenvalues --- 0.22052 0.22321 0.25405 0.27533 0.34006 Eigenvalues --- 0.35706 0.36435 0.36458 0.36679 0.36715 Eigenvalues --- 0.36736 0.36756 0.36809 0.39384 0.56271 Eigenvalues --- 0.58343 0.839921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D11 D12 D5 D13 1 0.36721 0.32046 0.31232 -0.28936 0.26045 D8 D14 D15 A10 D7 1 -0.20912 0.20873 0.20058 -0.18233 -0.17759 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25407 0.03222 0.00025 -0.12297 2 R2 -0.14125 -0.02894 -0.00175 0.00080 3 R3 0.30217 0.00502 0.00109 0.01115 4 R4 -0.27080 -0.14724 0.00226 0.01524 5 R5 0.00020 0.00161 0.00048 0.01850 6 R6 0.21181 0.36721 -0.00428 0.02464 7 R7 0.09445 0.00547 0.00256 0.02953 8 R8 0.00004 -0.01004 0.00176 0.03014 9 R9 -0.27130 -0.15814 -0.00038 0.03371 10 R10 -0.02984 -0.00392 0.00037 0.03655 11 R11 0.10401 -0.00404 0.00053 0.04892 12 R12 0.25396 0.02485 -0.00119 0.05496 13 R13 0.00006 0.00054 0.00030 0.06300 14 R14 0.00003 0.00076 -0.00948 0.07242 15 R15 -0.26243 -0.05755 -0.00181 0.09022 16 A1 0.19141 0.06343 -0.00075 0.12392 17 A2 -0.21284 -0.09256 0.00039 0.12686 18 A3 0.01001 0.04986 0.00347 0.14328 19 A4 0.02009 0.03605 -0.00119 0.16010 20 A5 -0.06052 -0.01146 -0.00075 0.16027 21 A6 0.04258 -0.02230 0.00015 0.16080 22 A7 0.02012 0.11916 -0.00251 0.16440 23 A8 0.14090 -0.05453 0.00242 0.16525 24 A9 0.01361 0.11341 -0.01551 0.20728 25 A10 -0.17760 -0.18233 0.00045 0.21961 26 A11 -0.00857 -0.02077 0.00702 0.22052 27 A12 0.01973 0.03501 0.00046 0.22321 28 A13 0.02994 0.13119 -0.02267 0.25405 29 A14 -0.12292 -0.11582 -0.00721 0.27533 30 A15 -0.11902 -0.10121 -0.00006 0.34006 31 A16 0.22586 -0.01432 0.00587 0.35706 32 A17 -0.10203 0.03305 0.00063 0.36435 33 A18 0.09375 0.07097 0.00012 0.36458 34 A19 0.01751 0.00694 0.00018 0.36679 35 A20 0.04056 0.03236 -0.00016 0.36715 36 A21 -0.06276 -0.04125 -0.00206 0.36736 37 A22 -0.06311 -0.03218 -0.00090 0.36756 38 A23 -0.00823 -0.01350 -0.00305 0.36809 39 A24 0.06454 0.04828 -0.00627 0.39384 40 D1 0.03872 0.07638 0.02320 0.56271 41 D2 -0.03957 -0.00560 -0.00197 0.58343 42 D3 0.12477 -0.08474 0.00701 0.83992 43 D4 0.04648 -0.16673 0.000001000.00000 44 D5 -0.08705 -0.28936 0.000001000.00000 45 D6 0.02741 -0.10225 0.000001000.00000 46 D7 -0.07768 -0.17759 0.000001000.00000 47 D8 -0.01245 -0.20912 0.000001000.00000 48 D9 0.10201 -0.02201 0.000001000.00000 49 D10 -0.00307 -0.09735 0.000001000.00000 50 D11 -0.18746 0.32046 0.000001000.00000 51 D12 0.03433 0.31232 0.000001000.00000 52 D13 -0.00520 0.26045 0.000001000.00000 53 D14 -0.11573 0.20873 0.000001000.00000 54 D15 0.10607 0.20058 0.000001000.00000 55 D16 0.06654 0.14871 0.000001000.00000 56 D17 -0.21116 0.12130 0.000001000.00000 57 D18 0.01064 0.11316 0.000001000.00000 58 D19 -0.02889 0.06129 0.000001000.00000 59 D20 0.11835 -0.06916 0.000001000.00000 60 D21 0.04449 -0.10057 0.000001000.00000 61 D22 0.10292 -0.00061 0.000001000.00000 62 D23 0.02906 -0.03202 0.000001000.00000 63 D24 -0.07138 -0.09616 0.000001000.00000 64 D25 -0.14524 -0.12757 0.000001000.00000 65 D26 -0.07557 -0.03973 0.000001000.00000 66 D27 0.01372 -0.07755 0.000001000.00000 67 D28 -0.00362 -0.01039 0.000001000.00000 68 D29 0.08566 -0.04821 0.000001000.00000 RFO step: Lambda0=5.233244042D-07 Lambda=-7.57368085D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07551398 RMS(Int)= 0.00251258 Iteration 2 RMS(Cart)= 0.00319503 RMS(Int)= 0.00063264 Iteration 3 RMS(Cart)= 0.00000787 RMS(Int)= 0.00063259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48216 0.00540 0.00000 0.01219 0.01219 2.49435 R2 2.01978 0.00358 0.00000 0.00296 0.00296 2.02274 R3 2.03733 -0.00183 0.00000 0.00009 0.00009 2.03741 R4 2.86258 -0.00056 0.00000 -0.01188 -0.01188 2.85070 R5 2.02760 -0.00040 0.00000 -0.00098 -0.00098 2.02662 R6 3.07461 -0.02321 0.00000 -0.08279 -0.08279 2.99182 R7 2.05835 -0.00393 0.00000 -0.00616 -0.00616 2.05220 R8 2.04834 -0.00070 0.00000 -0.00136 -0.00136 2.04698 R9 2.88121 -0.00393 0.00000 -0.02162 -0.02162 2.85959 R10 2.04508 -0.00092 0.00000 -0.00313 -0.00313 2.04195 R11 2.05610 -0.00297 0.00000 -0.00430 -0.00430 2.05180 R12 2.48629 0.00107 0.00000 0.00582 0.00582 2.49211 R13 2.03284 0.00030 0.00000 0.00084 0.00084 2.03368 R14 2.02949 0.00010 0.00000 0.00126 0.00126 2.03075 R15 2.01391 0.00625 0.00000 0.00427 0.00427 2.01817 A1 2.13820 -0.00171 0.00000 0.00906 0.00717 2.14537 A2 2.11473 0.00248 0.00000 -0.00071 -0.00261 2.11212 A3 2.01950 0.00035 0.00000 0.00729 0.00539 2.02489 A4 2.14850 0.00301 0.00000 0.00627 0.00571 2.15420 A5 2.08885 -0.00026 0.00000 -0.00270 -0.00327 2.08558 A6 2.04537 -0.00271 0.00000 -0.00179 -0.00235 2.04302 A7 1.92891 0.01410 0.00000 0.02057 0.02076 1.94967 A8 1.90891 -0.00108 0.00000 0.01333 0.01347 1.92237 A9 1.87154 -0.00120 0.00000 0.04691 0.04699 1.91852 A10 1.94922 -0.00850 0.00000 -0.05364 -0.05409 1.89513 A11 1.91704 -0.00608 0.00000 -0.03004 -0.03109 1.88595 A12 1.88611 0.00278 0.00000 0.00672 0.00472 1.89082 A13 1.92832 0.01608 0.00000 0.02365 0.02400 1.95233 A14 1.92380 -0.00620 0.00000 -0.04862 -0.04908 1.87472 A15 1.93120 -0.00896 0.00000 -0.04113 -0.04183 1.88936 A16 1.91696 -0.00320 0.00000 0.01324 0.01344 1.93040 A17 1.86742 -0.00075 0.00000 0.03358 0.03383 1.90125 A18 1.89507 0.00299 0.00000 0.02198 0.02006 1.91514 A19 2.15891 0.00382 0.00000 0.00995 0.00934 2.16825 A20 2.02958 -0.00235 0.00000 0.00055 -0.00006 2.02952 A21 2.09218 -0.00137 0.00000 -0.00622 -0.00683 2.08535 A22 2.12227 0.00012 0.00000 -0.00409 -0.00410 2.11816 A23 2.12508 0.00051 0.00000 0.00198 0.00197 2.12705 A24 2.03252 -0.00034 0.00000 0.00159 0.00159 2.03411 D1 3.10643 0.00270 0.00000 0.07995 0.07997 -3.09679 D2 -0.00127 0.00129 0.00000 0.01547 0.01552 0.01425 D3 0.12866 -0.00588 0.00000 -0.03899 -0.03904 0.08962 D4 -2.97904 -0.00729 0.00000 -0.10347 -0.10349 -3.08253 D5 -1.93075 -0.00135 0.00000 -0.08498 -0.08529 -2.01604 D6 2.19957 0.00067 0.00000 -0.04023 -0.04002 2.15955 D7 0.15840 -0.00140 0.00000 -0.08110 -0.08102 0.07738 D8 1.17774 0.00007 0.00000 -0.02202 -0.02232 1.15542 D9 -0.97512 0.00208 0.00000 0.02273 0.02295 -0.95218 D10 -3.01630 0.00002 0.00000 -0.01815 -0.01805 -3.03435 D11 -0.58080 -0.00077 0.00000 -0.02070 -0.02087 -0.60167 D12 1.54111 0.00173 0.00000 -0.02075 -0.02137 1.51973 D13 -2.64569 -0.00434 0.00000 -0.05140 -0.05089 -2.69658 D14 1.54852 0.00190 0.00000 -0.02621 -0.02680 1.52172 D15 -2.61275 0.00440 0.00000 -0.02625 -0.02730 -2.64005 D16 -0.51637 -0.00167 0.00000 -0.05690 -0.05682 -0.57319 D17 -2.64233 -0.00413 0.00000 -0.07235 -0.07180 -2.71413 D18 -0.52042 -0.00163 0.00000 -0.07239 -0.07231 -0.59272 D19 1.57597 -0.00770 0.00000 -0.10305 -0.10183 1.47414 D20 1.73160 0.00132 0.00000 0.00927 0.00906 1.74065 D21 -1.48642 0.00279 0.00000 0.07390 0.07379 -1.41263 D22 -0.39435 0.00066 0.00000 0.04589 0.04602 -0.34834 D23 2.67081 0.00213 0.00000 0.11052 0.11075 2.78156 D24 -2.44813 -0.00076 0.00000 -0.00639 -0.00646 -2.45460 D25 0.61703 0.00071 0.00000 0.05824 0.05827 0.67530 D26 -0.07015 0.00239 0.00000 0.01762 0.01754 -0.05261 D27 -3.12119 -0.00160 0.00000 0.02464 0.02456 -3.09663 D28 -3.13272 0.00090 0.00000 -0.04952 -0.04945 3.10102 D29 0.09943 -0.00310 0.00000 -0.04250 -0.04242 0.05701 Item Value Threshold Converged? Maximum Force 0.023213 0.000450 NO RMS Force 0.004994 0.000300 NO Maximum Displacement 0.259118 0.001800 NO RMS Displacement 0.074954 0.001200 NO Predicted change in Energy=-4.196504D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610058 0.940789 2.084050 2 6 0 -0.196739 0.276341 1.277911 3 6 0 0.105933 -1.105146 0.753000 4 6 0 0.286599 -1.107371 -0.819861 5 6 0 -0.624559 -0.104161 -1.493081 6 6 0 -0.240732 1.089784 -1.900905 7 1 0 0.369181 1.904154 2.483588 8 1 0 -1.133326 0.712873 0.990900 9 1 0 -1.643751 -0.413871 -1.646333 10 1 0 0.759339 1.444239 -1.730499 11 1 0 -0.925650 1.784275 -2.335798 12 1 0 1.580219 0.549604 2.345157 13 1 0 -0.698930 -1.787465 1.009869 14 1 0 1.021826 -1.476127 1.196693 15 1 0 1.322304 -0.879077 -1.026718 16 1 0 0.049692 -2.100980 -1.187973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319952 0.000000 3 C 2.492325 1.508525 0.000000 4 C 3.568232 2.559086 1.583205 0.000000 5 C 3.925821 2.829525 2.565243 1.513229 0.000000 6 C 4.077488 3.281539 3.461373 2.504839 1.318768 7 H 1.070386 2.103259 3.481396 4.470892 4.564510 8 H 2.070340 1.072441 2.213041 2.933995 2.663935 9 H 4.564046 3.334882 3.048944 2.211391 1.076178 10 H 3.850523 3.365799 3.618573 2.750173 2.090235 11 H 4.754464 3.982973 4.353573 3.482704 2.089742 12 H 1.078153 2.090758 2.728860 3.799520 4.474430 13 H 3.211025 2.140872 1.085977 2.186712 3.017251 14 H 2.607381 2.136033 1.083213 2.177850 3.439151 15 H 3.673702 2.992289 2.167501 1.080552 2.146687 16 H 4.502499 3.434089 2.182252 1.085768 2.129552 6 7 8 9 10 6 C 0.000000 7 H 4.500997 0.000000 8 H 3.049807 2.429979 0.000000 9 H 2.072257 5.146007 2.912917 0.000000 10 H 1.074624 4.257026 3.394567 3.038832 0.000000 11 H 1.067972 4.991737 3.501136 2.413064 1.822416 12 H 4.651526 1.822246 3.037103 5.220561 4.252668 13 H 4.118387 4.115915 2.537863 3.136058 4.481079 14 H 4.215811 3.675370 3.078757 4.039367 4.143174 15 H 2.661522 4.580073 3.554603 3.065587 2.491994 16 H 3.282315 5.442750 3.750305 2.433964 3.656024 11 12 13 14 15 11 H 0.000000 12 H 5.451159 0.000000 13 H 4.899206 3.526954 0.000000 14 H 5.186654 2.394652 1.758646 0.000000 15 H 3.722961 3.671129 3.009692 2.321704 0.000000 16 H 4.167014 4.674517 2.342912 2.649928 1.771607 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 2.216953 0.830959 -0.210146 2 6 0 1.232302 0.249567 0.449185 3 6 0 0.713736 -1.128923 0.122843 4 6 0 -0.787669 -1.086450 -0.377673 5 6 0 -1.582867 -0.002770 0.317425 6 6 0 -1.845771 1.177628 -0.208588 7 1 0 2.605259 1.792968 0.053452 8 1 0 0.782168 0.755927 1.280515 9 1 0 -1.955129 -0.240040 1.298895 10 1 0 -1.458459 1.460146 -1.170353 11 1 0 -2.376815 1.930222 0.331929 12 1 0 2.650784 0.368574 -1.082158 13 1 0 0.768104 -1.766385 1.000358 14 1 0 1.316047 -1.574190 -0.659659 15 1 0 -0.768128 -0.918529 -1.444918 16 1 0 -1.243939 -2.048764 -0.166338 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4979289 2.4226452 1.8841625 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 220.6345086206 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= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006461 0.002423 0.000143 Ang= 0.79 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=4723271. 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) = -231.685606948 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0019 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 0.003894060 -0.003983537 -0.005832147 2 6 0.004696277 0.000813795 0.012794323 3 6 -0.001968947 0.001791625 -0.012844586 4 6 -0.006620548 0.002080705 0.010201247 5 6 0.003965389 -0.000014654 -0.008186269 6 6 0.000114187 -0.003617151 0.008596896 7 1 -0.001453540 0.002249887 -0.000827583 8 1 -0.000940339 -0.001734224 0.000357690 9 1 -0.000527370 -0.000291253 0.001343941 10 1 0.000509058 -0.000725491 -0.002998979 11 1 -0.002106801 0.001936110 -0.003958218 12 1 -0.003032476 -0.000087517 0.002657539 13 1 -0.000225548 0.001719426 0.001286019 14 1 -0.001502893 -0.001303643 0.001345316 15 1 0.000258375 0.000699054 -0.003504379 16 1 0.004941115 0.000466868 -0.000430810 ------------------------------------------------------------------- Cartesian Forces: Max 0.012844586 RMS 0.004226725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011868867 RMS 0.002850982 Search for a saddle point. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12432 0.00035 0.01161 0.01658 0.01885 Eigenvalues --- 0.02174 0.02982 0.03269 0.03659 0.04072 Eigenvalues --- 0.05196 0.05485 0.06296 0.06874 0.08982 Eigenvalues --- 0.12464 0.12773 0.14351 0.16011 0.16037 Eigenvalues --- 0.16093 0.16409 0.16504 0.20988 0.21956 Eigenvalues --- 0.22205 0.22347 0.24813 0.27480 0.34006 Eigenvalues --- 0.35665 0.36435 0.36458 0.36679 0.36715 Eigenvalues --- 0.36735 0.36760 0.36823 0.39339 0.56118 Eigenvalues --- 0.58397 0.840461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D11 D12 D5 D13 1 0.36926 0.32285 0.31066 -0.28449 0.26819 D8 D14 D15 A10 D7 1 -0.20923 0.20781 0.19562 -0.18220 -0.16709 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25375 0.03230 -0.00143 -0.12432 2 R2 -0.14133 -0.02923 -0.00357 0.00035 3 R3 0.30218 0.00512 0.00061 0.01161 4 R4 -0.27050 -0.14682 0.00122 0.01658 5 R5 0.00024 0.00166 0.00030 0.01885 6 R6 0.21396 0.36926 -0.00322 0.02174 7 R7 0.09462 0.00556 0.00038 0.02982 8 R8 0.00008 -0.00997 0.00042 0.03269 9 R9 -0.27075 -0.15737 0.00029 0.03659 10 R10 -0.02974 -0.00401 0.00101 0.04072 11 R11 0.10413 -0.00382 -0.00314 0.05196 12 R12 0.25381 0.02496 -0.00222 0.05485 13 R13 0.00004 0.00046 -0.00067 0.06296 14 R14 0.00000 0.00077 -0.00354 0.06874 15 R15 -0.26255 -0.05811 -0.00048 0.08982 16 A1 0.19401 0.05873 0.00126 0.12464 17 A2 -0.20996 -0.09751 0.00077 0.12773 18 A3 0.01273 0.04439 -0.00008 0.14351 19 A4 0.01864 0.03429 -0.00022 0.16011 20 A5 -0.06173 -0.01346 0.00032 0.16037 21 A6 0.04122 -0.02274 0.00018 0.16093 22 A7 0.02144 0.11825 -0.00186 0.16409 23 A8 0.14075 -0.05412 0.00172 0.16504 24 A9 0.01229 0.11109 0.00051 0.20988 25 A10 -0.17827 -0.18220 0.00182 0.21956 26 A11 -0.01145 -0.02660 -0.00129 0.22205 27 A12 0.01005 0.02895 -0.00172 0.22347 28 A13 0.03130 0.13174 -0.00524 0.24813 29 A14 -0.12387 -0.11661 -0.00162 0.27480 30 A15 -0.11759 -0.10286 -0.00007 0.34006 31 A16 0.22631 -0.01272 0.00208 0.35665 32 A17 -0.10222 0.03323 0.00031 0.36435 33 A18 0.08219 0.06443 0.00037 0.36458 34 A19 0.01862 0.00689 0.00041 0.36679 35 A20 0.04201 0.03330 -0.00044 0.36715 36 A21 -0.06137 -0.04053 -0.00020 0.36735 37 A22 -0.06317 -0.03219 0.00055 0.36760 38 A23 -0.00847 -0.01345 0.00071 0.36823 39 A24 0.06431 0.04832 -0.00231 0.39339 40 D1 0.03516 0.07371 0.01993 0.56118 41 D2 -0.03916 -0.00341 -0.00600 0.58397 42 D3 0.12481 -0.08342 -0.00216 0.84046 43 D4 0.05049 -0.16055 0.000001000.00000 44 D5 -0.08561 -0.28449 0.000001000.00000 45 D6 0.02965 -0.09570 0.000001000.00000 46 D7 -0.07789 -0.16709 0.000001000.00000 47 D8 -0.01130 -0.20923 0.000001000.00000 48 D9 0.10396 -0.02044 0.000001000.00000 49 D10 -0.00359 -0.09183 0.000001000.00000 50 D11 -0.18974 0.32285 0.000001000.00000 51 D12 0.02802 0.31066 0.000001000.00000 52 D13 -0.00531 0.26819 0.000001000.00000 53 D14 -0.12005 0.20781 0.000001000.00000 54 D15 0.09770 0.19562 0.000001000.00000 55 D16 0.06438 0.15315 0.000001000.00000 56 D17 -0.21074 0.12912 0.000001000.00000 57 D18 0.00702 0.11693 0.000001000.00000 58 D19 -0.02631 0.07446 0.000001000.00000 59 D20 0.11962 -0.07253 0.000001000.00000 60 D21 0.04541 -0.10734 0.000001000.00000 61 D22 0.10250 -0.00364 0.000001000.00000 62 D23 0.02829 -0.03845 0.000001000.00000 63 D24 -0.07435 -0.09667 0.000001000.00000 64 D25 -0.14856 -0.13147 0.000001000.00000 65 D26 -0.07695 -0.04235 0.000001000.00000 66 D27 0.01196 -0.07881 0.000001000.00000 67 D28 -0.00118 -0.00697 0.000001000.00000 68 D29 0.08773 -0.04344 0.000001000.00000 RFO step: Lambda0=1.643698449D-05 Lambda=-4.56980800D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15860677 RMS(Int)= 0.01520231 Iteration 2 RMS(Cart)= 0.02537454 RMS(Int)= 0.00078852 Iteration 3 RMS(Cart)= 0.00057130 RMS(Int)= 0.00070320 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00070320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49435 -0.00372 0.00000 -0.00682 -0.00682 2.48753 R2 2.02274 0.00204 0.00000 0.00977 0.00977 2.03251 R3 2.03741 -0.00205 0.00000 0.00773 0.00773 2.04514 R4 2.85070 0.00004 0.00000 0.00994 0.00994 2.86063 R5 2.02662 0.00002 0.00000 -0.00248 -0.00248 2.02414 R6 2.99182 -0.00100 0.00000 -0.04815 -0.04815 2.94367 R7 2.05220 -0.00061 0.00000 0.00601 0.00601 2.05821 R8 2.04698 -0.00027 0.00000 -0.00063 -0.00063 2.04635 R9 2.85959 -0.00066 0.00000 0.00031 0.00031 2.85990 R10 2.04195 0.00107 0.00000 0.00639 0.00639 2.04834 R11 2.05180 -0.00136 0.00000 0.00052 0.00052 2.05233 R12 2.49211 -0.00312 0.00000 -0.00643 -0.00643 2.48568 R13 2.03368 0.00039 0.00000 0.00197 0.00197 2.03566 R14 2.03075 -0.00024 0.00000 -0.00086 -0.00086 2.02988 R15 2.01817 0.00422 0.00000 0.02108 0.02108 2.03925 A1 2.14537 -0.00280 0.00000 -0.00425 -0.00534 2.14002 A2 2.11212 0.00237 0.00000 0.00515 0.00405 2.11618 A3 2.02489 0.00051 0.00000 0.00235 0.00126 2.02615 A4 2.15420 0.00247 0.00000 0.01569 0.01569 2.16989 A5 2.08558 0.00018 0.00000 0.00402 0.00402 2.08960 A6 2.04302 -0.00263 0.00000 -0.01963 -0.01963 2.02339 A7 1.94967 0.01187 0.00000 0.03232 0.03157 1.98124 A8 1.92237 -0.00355 0.00000 -0.07993 -0.07995 1.84242 A9 1.91852 -0.00485 0.00000 0.00987 0.00765 1.92617 A10 1.89513 -0.00220 0.00000 0.01932 0.01987 1.91501 A11 1.88595 -0.00235 0.00000 0.04375 0.04253 1.92849 A12 1.89082 0.00086 0.00000 -0.02464 -0.02571 1.86511 A13 1.95233 0.01043 0.00000 0.02916 0.02881 1.98113 A14 1.87472 0.00040 0.00000 0.03288 0.03334 1.90806 A15 1.88936 -0.00351 0.00000 0.03308 0.03216 1.92153 A16 1.93040 -0.00421 0.00000 -0.08278 -0.08292 1.84748 A17 1.90125 -0.00264 0.00000 0.00832 0.00672 1.90798 A18 1.91514 -0.00051 0.00000 -0.01903 -0.02045 1.89468 A19 2.16825 0.00175 0.00000 -0.01452 -0.01512 2.15313 A20 2.02952 -0.00161 0.00000 0.01292 0.01231 2.04184 A21 2.08535 -0.00015 0.00000 0.00225 0.00166 2.08701 A22 2.11816 0.00088 0.00000 0.01090 0.00904 2.12721 A23 2.12705 -0.00009 0.00000 -0.00454 -0.00640 2.12065 A24 2.03411 -0.00041 0.00000 0.00292 0.00106 2.03517 D1 -3.09679 -0.00118 0.00000 -0.02233 -0.02237 -3.11916 D2 0.01425 -0.00055 0.00000 -0.01921 -0.01922 -0.00497 D3 0.08962 -0.00323 0.00000 -0.11279 -0.11279 -0.02317 D4 -3.08253 -0.00260 0.00000 -0.10967 -0.10964 3.09102 D5 -2.01604 0.00082 0.00000 -0.25107 -0.25134 -2.26738 D6 2.15955 -0.00185 0.00000 -0.24248 -0.24187 1.91769 D7 0.07738 0.00232 0.00000 -0.16859 -0.16896 -0.09158 D8 1.15542 0.00016 0.00000 -0.25449 -0.25474 0.90067 D9 -0.95218 -0.00252 0.00000 -0.24590 -0.24527 -1.19744 D10 -3.03435 0.00166 0.00000 -0.17200 -0.17236 3.07648 D11 -0.60167 -0.00235 0.00000 -0.01013 -0.00938 -0.61105 D12 1.51973 -0.00090 0.00000 -0.07307 -0.07270 1.44704 D13 -2.69658 -0.00318 0.00000 -0.05995 -0.05965 -2.75623 D14 1.52172 -0.00068 0.00000 -0.07649 -0.07628 1.44544 D15 -2.64005 0.00077 0.00000 -0.13944 -0.13960 -2.77966 D16 -0.57319 -0.00151 0.00000 -0.12631 -0.12655 -0.69974 D17 -2.71413 -0.00214 0.00000 -0.07134 -0.07147 -2.78560 D18 -0.59272 -0.00069 0.00000 -0.13428 -0.13479 -0.72752 D19 1.47414 -0.00296 0.00000 -0.12116 -0.12174 1.35240 D20 1.74065 0.00239 0.00000 0.06218 0.06181 1.80246 D21 -1.41263 0.00234 0.00000 0.12692 0.12668 -1.28595 D22 -0.34834 -0.00216 0.00000 0.05729 0.05794 -0.29039 D23 2.78156 -0.00221 0.00000 0.12204 0.12282 2.90438 D24 -2.45460 0.00278 0.00000 0.12697 0.12650 -2.32810 D25 0.67530 0.00273 0.00000 0.19172 0.19137 0.86668 D26 -0.05261 0.00263 0.00000 0.05415 0.05403 0.00141 D27 -3.09663 -0.00215 0.00000 -0.06311 -0.06320 3.12336 D28 3.10102 0.00269 0.00000 -0.01260 -0.01251 3.08851 D29 0.05701 -0.00208 0.00000 -0.12986 -0.12974 -0.07273 Item Value Threshold Converged? Maximum Force 0.011869 0.000450 NO RMS Force 0.002851 0.000300 NO Maximum Displacement 0.733756 0.001800 NO RMS Displacement 0.175910 0.001200 NO Predicted change in Energy=-3.559292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590196 0.880867 2.259157 2 6 0 -0.100898 0.321187 1.288636 3 6 0 0.182958 -1.053277 0.721352 4 6 0 0.276286 -1.076863 -0.833394 5 6 0 -0.672316 -0.110996 -1.509867 6 6 0 -0.289865 1.037198 -2.025201 7 1 0 0.351653 1.851949 2.655287 8 1 0 -0.939934 0.837379 0.868058 9 1 0 -1.716653 -0.375060 -1.516109 10 1 0 0.734504 1.359124 -1.995740 11 1 0 -0.989615 1.696074 -2.515857 12 1 0 1.413318 0.362434 2.733444 13 1 0 -0.644156 -1.681356 1.049473 14 1 0 1.083088 -1.463998 1.161469 15 1 0 1.272149 -0.775772 -1.137549 16 1 0 0.090749 -2.081026 -1.203158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316344 0.000000 3 C 2.504316 1.513783 0.000000 4 C 3.673570 2.569012 1.557723 0.000000 5 C 4.096738 2.888757 2.568603 1.513394 0.000000 6 C 4.376605 3.395570 3.483848 2.492024 1.315366 7 H 1.075558 2.101374 3.494125 4.555713 4.717009 8 H 2.068416 1.071131 2.203858 2.835216 2.574016 9 H 4.599080 3.310894 3.012430 2.220458 1.077223 10 H 4.284122 3.544339 3.675115 2.737709 2.092001 11 H 5.095206 4.141775 4.406062 3.481719 2.092414 12 H 1.082244 2.093328 2.750734 4.010829 4.751809 13 H 3.090621 2.088661 1.089157 2.181241 3.002839 14 H 2.635574 2.145899 1.082880 2.186385 3.471036 15 H 3.840198 2.995822 2.172293 1.083932 2.088418 16 H 4.583654 3.466467 2.183691 1.086044 2.134796 6 7 8 9 10 6 C 0.000000 7 H 4.793990 0.000000 8 H 2.972114 2.427291 0.000000 9 H 2.071080 5.161202 2.785239 0.000000 10 H 1.074168 4.692708 3.358169 3.040660 0.000000 11 H 1.079125 5.344533 3.491519 2.411986 1.832115 12 H 5.099102 1.830819 3.040236 5.329101 4.880509 13 H 4.119427 4.006809 2.542523 3.072275 4.518688 14 H 4.277365 3.709717 3.078156 4.024147 4.249647 15 H 2.552386 4.705087 3.393822 3.039213 2.362909 16 H 3.247144 5.515793 3.724155 2.504987 3.588487 11 12 13 14 15 11 H 0.000000 12 H 5.925187 0.000000 13 H 4.923205 3.353510 0.000000 14 H 5.273033 2.432285 1.744465 0.000000 15 H 3.622890 4.037329 3.045549 2.407256 0.000000 16 H 4.142083 4.818353 2.402950 2.637598 1.761731 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 2.373574 0.779758 -0.177003 2 6 0 1.259692 0.315867 0.349150 3 6 0 0.709679 -1.071728 0.096954 4 6 0 -0.791756 -1.079258 -0.317940 5 6 0 -1.611306 -0.003706 0.361682 6 6 0 -1.990581 1.103992 -0.237773 7 1 0 2.749742 1.764373 0.037132 8 1 0 0.695228 0.928181 1.022776 9 1 0 -1.844033 -0.151210 1.403070 10 1 0 -1.737008 1.310804 -1.260888 11 1 0 -2.589083 1.843971 0.270891 12 1 0 2.987158 0.166063 -0.823644 13 1 0 0.834413 -1.610498 1.035267 14 1 0 1.310053 -1.586271 -0.642927 15 1 0 -0.871030 -0.884402 -1.381263 16 1 0 -1.231250 -2.050568 -0.110832 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9810311 2.2145204 1.7779564 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 219.4036588207 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= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 0.019252 -0.001942 -0.004311 Ang= 2.27 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=4723171. 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) = -231.686294118 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0018 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 0.003341083 -0.004133504 0.005342051 2 6 0.007635074 0.001626361 0.001960857 3 6 -0.013463130 0.000504412 0.005276340 4 6 0.003164177 0.007875149 -0.003564079 5 6 -0.004265123 -0.001018363 0.004020439 6 6 -0.004244645 0.001739289 -0.006609627 7 1 -0.000688041 -0.001705256 -0.001094348 8 1 -0.000107306 0.000776285 -0.001167103 9 1 0.000639167 -0.001760108 -0.001953922 10 1 0.000135354 -0.000290588 -0.001238187 11 1 0.002828982 -0.000939848 0.003492610 12 1 -0.001646857 0.004442688 -0.003729941 13 1 0.000886149 -0.003378204 -0.004434731 14 1 0.001015978 0.000274108 -0.001704361 15 1 0.002598087 -0.004343744 0.003182551 16 1 0.002171054 0.000331325 0.002221453 ------------------------------------------------------------------- Cartesian Forces: Max 0.013463130 RMS 0.003736416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007205642 RMS 0.002608371 Search for a saddle point. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12455 -0.00350 0.01248 0.01683 0.01903 Eigenvalues --- 0.02623 0.03007 0.03485 0.03659 0.04426 Eigenvalues --- 0.05221 0.05584 0.06177 0.06835 0.09451 Eigenvalues --- 0.12687 0.13008 0.14488 0.16011 0.16038 Eigenvalues --- 0.16095 0.16409 0.16510 0.20986 0.21958 Eigenvalues --- 0.22201 0.22376 0.24822 0.27486 0.34006 Eigenvalues --- 0.35736 0.36436 0.36458 0.36681 0.36715 Eigenvalues --- 0.36735 0.36761 0.36825 0.39388 0.55205 Eigenvalues --- 0.58346 0.840371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D11 D12 D5 D13 1 0.37160 0.32534 0.31856 -0.27571 0.26976 D14 D15 D8 A10 D16 1 0.21313 0.20635 -0.20181 -0.18063 0.15755 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25389 0.03230 -0.00299 -0.12455 2 R2 -0.14157 -0.02956 -0.00439 -0.00350 3 R3 0.30196 0.00436 -0.00106 0.01248 4 R4 -0.27069 -0.14687 0.00014 0.01683 5 R5 0.00027 0.00181 -0.00111 0.01903 6 R6 0.21532 0.37160 0.00306 0.02623 7 R7 0.09446 0.00534 -0.00112 0.03007 8 R8 0.00009 -0.00997 -0.00374 0.03485 9 R9 -0.27067 -0.15683 -0.00004 0.03659 10 R10 -0.02993 -0.00416 -0.00782 0.04426 11 R11 0.10410 -0.00397 -0.00193 0.05221 12 R12 0.25394 0.02506 0.00689 0.05584 13 R13 -0.00001 0.00039 -0.00230 0.06177 14 R14 0.00002 0.00079 -0.00719 0.06835 15 R15 -0.26305 -0.05884 0.00081 0.09451 16 A1 0.19637 0.05462 -0.00562 0.12687 17 A2 -0.20788 -0.10082 0.00176 0.13008 18 A3 0.01487 0.04050 -0.00027 0.14488 19 A4 0.01823 0.03376 -0.00041 0.16011 20 A5 -0.06177 -0.01336 -0.00074 0.16038 21 A6 0.04189 -0.02207 0.00001 0.16095 22 A7 0.01800 0.11416 -0.00140 0.16409 23 A8 0.14395 -0.04884 0.00148 0.16510 24 A9 0.01297 0.10625 -0.00078 0.20986 25 A10 -0.17710 -0.18063 0.00056 0.21958 26 A11 -0.01312 -0.03558 -0.00056 0.22201 27 A12 0.01862 0.03638 0.00169 0.22376 28 A13 0.03362 0.12904 -0.00200 0.24822 29 A14 -0.12342 -0.11476 0.00117 0.27486 30 A15 -0.11355 -0.10583 0.00019 0.34006 31 A16 0.22720 -0.00788 -0.00586 0.35736 32 A17 -0.09643 0.03288 -0.00072 0.36436 33 A18 0.08889 0.07008 -0.00016 0.36458 34 A19 0.02034 0.00834 -0.00079 0.36681 35 A20 0.04315 0.03321 0.00021 0.36715 36 A21 -0.06001 -0.03982 0.00046 0.36735 37 A22 -0.06045 -0.03333 0.00090 0.36761 38 A23 -0.00535 -0.01418 0.00100 0.36825 39 A24 0.06726 0.04696 -0.00597 0.39388 40 D1 0.03628 0.07539 0.01022 0.55205 41 D2 -0.03898 -0.00122 -0.00295 0.58346 42 D3 0.12831 -0.07946 0.00147 0.84037 43 D4 0.05305 -0.15607 0.000001000.00000 44 D5 -0.07868 -0.27571 0.000001000.00000 45 D6 0.03352 -0.08615 0.000001000.00000 46 D7 -0.07233 -0.15350 0.000001000.00000 47 D8 -0.00454 -0.20181 0.000001000.00000 48 D9 0.10766 -0.01226 0.000001000.00000 49 D10 0.00181 -0.07961 0.000001000.00000 50 D11 -0.18078 0.32534 0.000001000.00000 51 D12 0.04246 0.31856 0.000001000.00000 52 D13 0.00670 0.26976 0.000001000.00000 53 D14 -0.10833 0.21313 0.000001000.00000 54 D15 0.11491 0.20635 0.000001000.00000 55 D16 0.07915 0.15755 0.000001000.00000 56 D17 -0.20124 0.12635 0.000001000.00000 57 D18 0.02201 0.11957 0.000001000.00000 58 D19 -0.01376 0.07077 0.000001000.00000 59 D20 0.11702 -0.07796 0.000001000.00000 60 D21 0.04247 -0.11472 0.000001000.00000 61 D22 0.09877 -0.00565 0.000001000.00000 62 D23 0.02422 -0.04242 0.000001000.00000 63 D24 -0.07921 -0.09966 0.000001000.00000 64 D25 -0.15375 -0.13642 0.000001000.00000 65 D26 -0.07961 -0.04359 0.000001000.00000 66 D27 0.01274 -0.07739 0.000001000.00000 67 D28 -0.00018 -0.00377 0.000001000.00000 68 D29 0.09218 -0.03756 0.000001000.00000 RFO step: Lambda0=7.191565157D-05 Lambda=-8.23922463D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.23074714 RMS(Int)= 0.04641568 Iteration 2 RMS(Cart)= 0.07185179 RMS(Int)= 0.00355787 Iteration 3 RMS(Cart)= 0.00487175 RMS(Int)= 0.00166712 Iteration 4 RMS(Cart)= 0.00001185 RMS(Int)= 0.00166709 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00166709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48753 0.00032 0.00000 0.00035 0.00035 2.48788 R2 2.03251 -0.00179 0.00000 -0.01605 -0.01605 2.01646 R3 2.04514 -0.00502 0.00000 -0.02334 -0.02334 2.02180 R4 2.86063 -0.00019 0.00000 -0.03439 -0.03439 2.82625 R5 2.02414 0.00092 0.00000 0.00255 0.00255 2.02670 R6 2.94367 0.00061 0.00000 0.01968 0.01968 2.96335 R7 2.05821 -0.00006 0.00000 -0.00153 -0.00153 2.05668 R8 2.04635 0.00005 0.00000 -0.00009 -0.00009 2.04626 R9 2.85990 0.00265 0.00000 -0.01898 -0.01898 2.84092 R10 2.04834 0.00029 0.00000 -0.00338 -0.00338 2.04496 R11 2.05233 -0.00143 0.00000 -0.00722 -0.00722 2.04511 R12 2.48568 0.00178 0.00000 0.00714 0.00714 2.49282 R13 2.03566 -0.00018 0.00000 0.00042 0.00042 2.03608 R14 2.02988 0.00001 0.00000 0.00285 0.00285 2.03273 R15 2.03925 -0.00400 0.00000 -0.03232 -0.03232 2.00693 A1 2.14002 -0.00216 0.00000 -0.00908 -0.00998 2.13004 A2 2.11618 0.00217 0.00000 0.00342 0.00251 2.11869 A3 2.02615 0.00008 0.00000 0.00867 0.00776 2.03391 A4 2.16989 0.00002 0.00000 -0.00299 -0.00302 2.16687 A5 2.08960 0.00017 0.00000 -0.00945 -0.00947 2.08013 A6 2.02339 -0.00018 0.00000 0.01212 0.01209 2.03548 A7 1.98124 0.00620 0.00000 0.02650 0.02608 2.00732 A8 1.84242 0.00422 0.00000 0.12365 0.12403 1.96645 A9 1.92617 -0.00375 0.00000 -0.00904 -0.00964 1.91653 A10 1.91501 -0.00477 0.00000 -0.06553 -0.06911 1.84590 A11 1.92849 -0.00341 0.00000 -0.08714 -0.08871 1.83977 A12 1.86511 0.00155 0.00000 0.01998 0.01427 1.87938 A13 1.98113 0.00481 0.00000 0.00250 0.00131 1.98244 A14 1.90806 -0.00324 0.00000 -0.05143 -0.05521 1.85285 A15 1.92153 -0.00369 0.00000 -0.09574 -0.09800 1.82352 A16 1.84748 0.00446 0.00000 0.15840 0.15811 2.00559 A17 1.90798 -0.00209 0.00000 -0.00400 -0.00661 1.90137 A18 1.89468 -0.00012 0.00000 -0.00054 -0.00732 1.88736 A19 2.15313 0.00392 0.00000 0.03554 0.03413 2.18726 A20 2.04184 -0.00270 0.00000 -0.02104 -0.02244 2.01940 A21 2.08701 -0.00114 0.00000 -0.00996 -0.01137 2.07564 A22 2.12721 -0.00015 0.00000 -0.01177 -0.01179 2.11542 A23 2.12065 0.00094 0.00000 0.01383 0.01381 2.13446 A24 2.03517 -0.00078 0.00000 -0.00221 -0.00222 2.03295 D1 -3.11916 0.00027 0.00000 0.02449 0.02446 -3.09470 D2 -0.00497 0.00042 0.00000 0.01012 0.01018 0.00521 D3 -0.02317 0.00271 0.00000 0.10692 0.10685 0.08368 D4 3.09102 0.00286 0.00000 0.09254 0.09258 -3.09959 D5 -2.26738 0.00175 0.00000 -0.30132 -0.29986 -2.56725 D6 1.91769 0.00125 0.00000 -0.31808 -0.31906 1.59863 D7 -0.09158 -0.00105 0.00000 -0.40394 -0.40452 -0.49610 D8 0.90067 0.00159 0.00000 -0.28714 -0.28562 0.61505 D9 -1.19744 0.00109 0.00000 -0.30391 -0.30482 -1.50226 D10 3.07648 -0.00120 0.00000 -0.38977 -0.39028 2.68620 D11 -0.61105 -0.00721 0.00000 -0.25356 -0.25146 -0.86250 D12 1.44704 -0.00077 0.00000 -0.08758 -0.08893 1.35811 D13 -2.75623 -0.00514 0.00000 -0.17786 -0.17605 -2.93228 D14 1.44544 -0.00119 0.00000 -0.12533 -0.12626 1.31918 D15 -2.77966 0.00525 0.00000 0.04065 0.03627 -2.74339 D16 -0.69974 0.00087 0.00000 -0.04963 -0.05086 -0.75060 D17 -2.78560 -0.00423 0.00000 -0.19303 -0.19046 -2.97606 D18 -0.72752 0.00221 0.00000 -0.02705 -0.02793 -0.75544 D19 1.35240 -0.00217 0.00000 -0.11733 -0.11505 1.23735 D20 1.80246 0.00318 0.00000 0.21661 0.21808 2.02054 D21 -1.28595 0.00152 0.00000 0.11722 0.11892 -1.16703 D22 -0.29039 0.00142 0.00000 0.17326 0.17253 -0.11787 D23 2.90438 -0.00023 0.00000 0.07387 0.07336 2.97775 D24 -2.32810 0.00021 0.00000 0.09101 0.08993 -2.23817 D25 0.86668 -0.00145 0.00000 -0.00838 -0.00923 0.85745 D26 0.00141 0.00023 0.00000 -0.01229 -0.01243 -0.01101 D27 3.12336 0.00100 0.00000 -0.02210 -0.02224 3.10112 D28 3.08851 0.00189 0.00000 0.08927 0.08940 -3.10527 D29 -0.07273 0.00266 0.00000 0.07946 0.07959 0.00686 Item Value Threshold Converged? Maximum Force 0.007206 0.000450 NO RMS Force 0.002608 0.000300 NO Maximum Displacement 0.899913 0.001800 NO RMS Displacement 0.273669 0.001200 NO Predicted change in Energy=-8.440071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553480 0.740081 2.520316 2 6 0 0.075291 0.421483 1.335798 3 6 0 0.187289 -0.938240 0.723112 4 6 0 0.323331 -0.952365 -0.839050 5 6 0 -0.703768 -0.107464 -1.539955 6 6 0 -0.444379 0.964368 -2.263854 7 1 0 0.417890 1.710293 2.943317 8 1 0 -0.463721 1.158956 0.773822 9 1 0 -1.722394 -0.449907 -1.462350 10 1 0 0.562863 1.318968 -2.393462 11 1 0 -1.205736 1.506057 -2.768628 12 1 0 1.128817 0.044451 3.094557 13 1 0 -0.667014 -1.572772 0.951224 14 1 0 1.074765 -1.435772 1.093756 15 1 0 1.351439 -0.692104 -1.054215 16 1 0 0.173311 -1.988172 -1.114388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316530 0.000000 3 C 2.486122 1.495586 0.000000 4 C 3.768644 2.584366 1.568138 0.000000 5 C 4.334143 3.025999 2.570144 1.503349 0.000000 6 C 4.892270 3.677265 3.597344 2.508647 1.319142 7 H 1.067064 2.088664 3.463700 4.626552 4.966092 8 H 2.064072 1.072481 2.196501 2.771008 2.648585 9 H 4.738914 3.438114 2.943060 2.196807 1.077446 10 H 4.947768 3.866599 3.866404 2.762702 2.089865 11 H 5.626232 4.434371 4.484122 3.479246 2.089272 12 H 1.069891 2.084539 2.734212 4.137115 4.985995 13 H 3.049745 2.162399 1.088347 2.137936 2.890406 14 H 2.653516 2.122953 1.082834 2.129337 3.444418 15 H 3.932576 2.929299 2.138859 1.082145 2.191261 16 H 4.560588 3.437944 2.116355 1.082226 2.118357 6 7 8 9 10 6 C 0.000000 7 H 5.330529 0.000000 8 H 3.043964 2.405808 0.000000 9 H 2.067827 5.353240 3.028724 0.000000 10 H 1.075675 5.353070 3.333342 3.036164 0.000000 11 H 1.062021 5.941733 3.635935 2.408130 1.817607 12 H 5.659838 1.817503 3.027228 5.398074 5.662425 13 H 4.101630 3.990485 2.745021 2.863563 4.589301 14 H 4.397956 3.708110 3.033465 3.915317 4.473402 15 H 2.726186 4.756393 3.172215 3.110255 2.541622 16 H 3.228049 5.495764 3.724991 2.465975 3.567205 11 12 13 14 15 11 H 0.000000 12 H 6.477914 0.000000 13 H 4.858673 3.230217 0.000000 14 H 5.364052 2.489415 1.752963 0.000000 15 H 3.782892 4.219524 2.978509 2.289841 0.000000 16 H 4.104621 4.770720 2.268359 2.448197 1.752541 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 2.594289 0.689165 -0.098550 2 6 0 1.330478 0.426461 0.160331 3 6 0 0.737170 -0.946266 0.140771 4 6 0 -0.759549 -1.015101 -0.321991 5 6 0 -1.652509 -0.031314 0.381460 6 6 0 -2.288972 0.969421 -0.196105 7 1 0 2.991858 1.677292 -0.033982 8 1 0 0.676342 1.228831 0.440552 9 1 0 -1.799857 -0.204091 1.434705 10 1 0 -2.194685 1.154921 -1.251461 11 1 0 -2.937635 1.615491 0.342151 12 1 0 3.268775 -0.077486 -0.417897 13 1 0 0.767976 -1.430470 1.114988 14 1 0 1.282488 -1.571845 -0.554794 15 1 0 -0.745661 -0.927855 -1.400523 16 1 0 -1.075045 -2.018987 -0.069232 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0219373 1.9146791 1.6181261 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 217.2415658721 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= 9.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 0.019115 -0.001963 -0.012173 Ang= 2.61 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=4722775. 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) = -231.686598766 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0015 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 0.003626997 -0.001970707 -0.005391576 2 6 -0.004833799 0.005026000 0.005334702 3 6 0.001350516 -0.010697319 -0.013616205 4 6 0.001362129 -0.002126655 0.015707923 5 6 0.002056851 0.002367295 -0.007584512 6 6 0.009042202 -0.007329709 0.004898838 7 1 -0.000335163 0.004435702 0.001442959 8 1 -0.002024762 -0.000214116 -0.001271794 9 1 0.000429275 -0.000150640 0.002735396 10 1 -0.000889301 0.000627462 0.000286148 11 1 -0.006719077 0.004656171 -0.002949623 12 1 0.000417687 -0.002620485 0.004111096 13 1 -0.001280837 0.006094937 0.006539875 14 1 -0.001633804 -0.002501329 0.005408961 15 1 -0.003063392 0.006387513 -0.009776427 16 1 0.002494479 -0.001984121 -0.005875761 ------------------------------------------------------------------- Cartesian Forces: Max 0.015707923 RMS 0.005305378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008939879 RMS 0.003175399 Search for a saddle point. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12421 -0.00093 0.01271 0.01653 0.01931 Eigenvalues --- 0.02560 0.03016 0.03583 0.03618 0.04573 Eigenvalues --- 0.05451 0.05766 0.06237 0.07722 0.09311 Eigenvalues --- 0.12807 0.13048 0.14344 0.16016 0.16041 Eigenvalues --- 0.16093 0.16412 0.16501 0.21099 0.21950 Eigenvalues --- 0.22193 0.22348 0.24889 0.27515 0.34006 Eigenvalues --- 0.35861 0.36437 0.36466 0.36681 0.36715 Eigenvalues --- 0.36740 0.36772 0.36824 0.39440 0.56668 Eigenvalues --- 0.58488 0.840511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D11 D12 D13 D5 1 0.37087 0.33643 0.31571 0.28678 -0.25951 D14 D15 D8 A10 D4 1 0.20973 0.18900 -0.18445 -0.18037 -0.16252 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25419 0.03278 -0.00795 -0.12421 2 R2 -0.14123 -0.02861 -0.00122 -0.00093 3 R3 0.30298 0.00589 0.00013 0.01271 4 R4 -0.26992 -0.14551 -0.00005 0.01653 5 R5 0.00029 0.00197 0.00117 0.01931 6 R6 0.21480 0.37087 0.00074 0.02560 7 R7 0.09455 0.00528 0.00139 0.03016 8 R8 0.00013 -0.00979 0.00302 0.03583 9 R9 -0.27043 -0.15725 -0.00170 0.03618 10 R10 -0.02983 -0.00396 0.00301 0.04573 11 R11 0.10446 -0.00335 0.00139 0.05451 12 R12 0.25402 0.02493 -0.00882 0.05766 13 R13 -0.00003 0.00036 -0.00007 0.06237 14 R14 -0.00007 0.00060 0.01197 0.07722 15 R15 -0.26236 -0.05704 -0.00164 0.09311 16 A1 0.19480 0.05859 0.00806 0.12807 17 A2 -0.21013 -0.09768 0.00087 0.13048 18 A3 0.01265 0.04381 0.00197 0.14344 19 A4 0.01815 0.03388 0.00139 0.16016 20 A5 -0.06178 -0.01331 -0.00132 0.16041 21 A6 0.04112 -0.02314 0.00276 0.16093 22 A7 0.02157 0.11858 0.00084 0.16412 23 A8 0.14353 -0.05259 -0.00172 0.16501 24 A9 0.01376 0.11259 0.00828 0.21099 25 A10 -0.18054 -0.18037 0.00038 0.21950 26 A11 -0.01416 -0.02943 -0.00155 0.22193 27 A12 0.00134 0.02147 0.00031 0.22348 28 A13 0.02787 0.13335 0.00802 0.24889 29 A14 -0.13136 -0.12019 0.00468 0.27515 30 A15 -0.11796 -0.10127 -0.00066 0.34006 31 A16 0.22341 -0.01633 0.00829 0.35861 32 A17 -0.10217 0.03567 -0.00098 0.36437 33 A18 0.07350 0.05771 0.00265 0.36466 34 A19 0.01735 0.00606 0.00032 0.36681 35 A20 0.04158 0.03301 0.00011 0.36715 36 A21 -0.06171 -0.04027 0.00169 0.36740 37 A22 -0.05989 -0.03295 -0.00323 0.36772 38 A23 -0.00553 -0.01514 0.00025 0.36824 39 A24 0.06761 0.04730 0.00520 0.39440 40 D1 0.03458 0.07434 -0.00010 0.56668 41 D2 -0.03881 -0.00269 0.00309 0.58488 42 D3 0.12432 -0.08549 0.00095 0.84051 43 D4 0.05093 -0.16252 0.000001000.00000 44 D5 -0.06439 -0.25951 0.000001000.00000 45 D6 0.04730 -0.06607 0.000001000.00000 46 D7 -0.05825 -0.13646 0.000001000.00000 47 D8 0.00952 -0.18445 0.000001000.00000 48 D9 0.12121 0.00898 0.000001000.00000 49 D10 0.01566 -0.06141 0.000001000.00000 50 D11 -0.19282 0.33643 0.000001000.00000 51 D12 0.01472 0.31571 0.000001000.00000 52 D13 -0.00836 0.28678 0.000001000.00000 53 D14 -0.13145 0.20973 0.000001000.00000 54 D15 0.07609 0.18900 0.000001000.00000 55 D16 0.05300 0.16008 0.000001000.00000 56 D17 -0.21307 0.14422 0.000001000.00000 57 D18 -0.00553 0.12349 0.000001000.00000 58 D19 -0.02862 0.09457 0.000001000.00000 59 D20 0.11675 -0.08453 0.000001000.00000 60 D21 0.04308 -0.11654 0.000001000.00000 61 D22 0.09183 -0.01710 0.000001000.00000 62 D23 0.01816 -0.04911 0.000001000.00000 63 D24 -0.07998 -0.10777 0.000001000.00000 64 D25 -0.15365 -0.13979 0.000001000.00000 65 D26 -0.07754 -0.04234 0.000001000.00000 66 D27 0.01542 -0.07453 0.000001000.00000 67 D28 -0.00426 -0.01119 0.000001000.00000 68 D29 0.08870 -0.04337 0.000001000.00000 RFO step: Lambda0=5.072601725D-04 Lambda=-5.53901951D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13603824 RMS(Int)= 0.03893612 Iteration 2 RMS(Cart)= 0.06631709 RMS(Int)= 0.00292885 Iteration 3 RMS(Cart)= 0.00376710 RMS(Int)= 0.00116471 Iteration 4 RMS(Cart)= 0.00000597 RMS(Int)= 0.00116470 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48788 0.00146 0.00000 0.00277 0.00277 2.49065 R2 2.01646 0.00465 0.00000 0.01909 0.01909 2.03555 R3 2.02180 0.00413 0.00000 0.00793 0.00793 2.02973 R4 2.82625 0.00620 0.00000 0.03908 0.03908 2.86532 R5 2.02670 0.00154 0.00000 0.00543 0.00543 2.03212 R6 2.96335 0.00294 0.00000 0.01286 0.01286 2.97621 R7 2.05668 -0.00118 0.00000 0.00046 0.00046 2.05714 R8 2.04626 0.00166 0.00000 0.00549 0.00549 2.05175 R9 2.84092 -0.00136 0.00000 0.00227 0.00227 2.84319 R10 2.04496 0.00057 0.00000 0.00567 0.00567 2.05063 R11 2.04511 0.00305 0.00000 0.00921 0.00921 2.05432 R12 2.49282 -0.00261 0.00000 -0.00736 -0.00736 2.48546 R13 2.03608 -0.00016 0.00000 -0.00089 -0.00089 2.03519 R14 2.03273 -0.00066 0.00000 -0.00303 -0.00303 2.02970 R15 2.00693 0.00859 0.00000 0.03425 0.03425 2.04118 A1 2.13004 -0.00116 0.00000 -0.01293 -0.01498 2.11506 A2 2.11869 0.00187 0.00000 0.02020 0.01815 2.13684 A3 2.03391 -0.00065 0.00000 -0.00359 -0.00564 2.02827 A4 2.16687 0.00051 0.00000 0.01393 0.01387 2.18074 A5 2.08013 0.00115 0.00000 0.01392 0.01387 2.09400 A6 2.03548 -0.00163 0.00000 -0.02715 -0.02721 2.00827 A7 2.00732 -0.00503 0.00000 0.00557 0.00552 2.01284 A8 1.96645 -0.00482 0.00000 -0.08159 -0.08171 1.88474 A9 1.91653 -0.00002 0.00000 -0.00085 -0.00224 1.91429 A10 1.84590 0.00791 0.00000 0.04938 0.04899 1.89489 A11 1.83977 0.00444 0.00000 0.05938 0.05851 1.89828 A12 1.87938 -0.00165 0.00000 -0.02441 -0.02735 1.85204 A13 1.98244 -0.00263 0.00000 0.02898 0.02948 2.01192 A14 1.85285 0.00894 0.00000 0.08862 0.08932 1.94217 A15 1.82352 0.00406 0.00000 0.04435 0.04364 1.86716 A16 2.00559 -0.00784 0.00000 -0.10931 -0.11080 1.89479 A17 1.90137 -0.00038 0.00000 -0.01630 -0.01855 1.88281 A18 1.88736 -0.00096 0.00000 -0.02374 -0.02956 1.85780 A19 2.18726 -0.00051 0.00000 -0.00441 -0.00442 2.18284 A20 2.01940 -0.00153 0.00000 -0.00927 -0.00929 2.01011 A21 2.07564 0.00209 0.00000 0.01406 0.01404 2.08968 A22 2.11542 0.00124 0.00000 0.00928 0.00875 2.12417 A23 2.13446 -0.00121 0.00000 -0.01017 -0.01071 2.12376 A24 2.03295 0.00000 0.00000 0.00239 0.00185 2.03480 D1 -3.09470 -0.00082 0.00000 0.02882 0.02862 -3.06609 D2 0.00521 0.00006 0.00000 0.04896 0.04902 0.05423 D3 0.08368 -0.00244 0.00000 -0.09476 -0.09482 -0.01114 D4 -3.09959 -0.00156 0.00000 -0.07462 -0.07442 3.10918 D5 -2.56725 0.00133 0.00000 -0.33327 -0.33320 -2.90044 D6 1.59863 -0.00158 0.00000 -0.33881 -0.33832 1.26031 D7 -0.49610 0.00369 0.00000 -0.25366 -0.25450 -0.75060 D8 0.61505 0.00041 0.00000 -0.35381 -0.35356 0.26150 D9 -1.50226 -0.00250 0.00000 -0.35935 -0.35868 -1.86094 D10 2.68620 0.00277 0.00000 -0.27420 -0.27486 2.41134 D11 -0.86250 0.00194 0.00000 0.00338 0.00373 -0.85877 D12 1.35811 -0.00316 0.00000 -0.04980 -0.04965 1.30846 D13 -2.93228 0.00121 0.00000 -0.02055 -0.01987 -2.95215 D14 1.31918 -0.00159 0.00000 -0.06038 -0.06100 1.25819 D15 -2.74339 -0.00669 0.00000 -0.11356 -0.11438 -2.85777 D16 -0.75060 -0.00232 0.00000 -0.08431 -0.08460 -0.83520 D17 -2.97606 0.00184 0.00000 -0.04115 -0.04101 -3.01707 D18 -0.75544 -0.00326 0.00000 -0.09432 -0.09439 -0.84984 D19 1.23735 0.00111 0.00000 -0.06507 -0.06461 1.17273 D20 2.02054 -0.00023 0.00000 0.08886 0.08833 2.10888 D21 -1.16703 0.00112 0.00000 0.09899 0.09841 -1.06861 D22 -0.11787 -0.00392 0.00000 0.03234 0.03488 -0.08299 D23 2.97775 -0.00257 0.00000 0.04247 0.04496 3.02271 D24 -2.23817 0.00300 0.00000 0.15056 0.14863 -2.08954 D25 0.85745 0.00435 0.00000 0.16069 0.15871 1.01616 D26 -0.01101 0.00006 0.00000 -0.01671 -0.01667 -0.02768 D27 3.10112 0.00162 0.00000 0.04621 0.04624 -3.13583 D28 -3.10527 -0.00124 0.00000 -0.02657 -0.02659 -3.13186 D29 0.00686 0.00032 0.00000 0.03636 0.03632 0.04318 Item Value Threshold Converged? Maximum Force 0.008940 0.000450 NO RMS Force 0.003175 0.000300 NO Maximum Displacement 0.796844 0.001800 NO RMS Displacement 0.192382 0.001200 NO Predicted change in Energy=-3.894435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464491 0.699021 2.624672 2 6 0 0.234862 0.447829 1.351374 3 6 0 0.302536 -0.924875 0.710935 4 6 0 0.325033 -0.933255 -0.863827 5 6 0 -0.732600 -0.092548 -1.525863 6 6 0 -0.498450 0.905834 -2.349444 7 1 0 0.332400 1.687942 3.030725 8 1 0 -0.042049 1.247153 0.687457 9 1 0 -1.747814 -0.380078 -1.310126 10 1 0 0.501193 1.213473 -2.593786 11 1 0 -1.301652 1.477559 -2.790706 12 1 0 0.714797 -0.073113 3.328104 13 1 0 -0.560483 -1.496171 1.048343 14 1 0 1.176631 -1.455780 1.075531 15 1 0 1.295072 -0.631664 -1.245419 16 1 0 0.177496 -1.963465 -1.177971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317996 0.000000 3 C 2.515086 1.516264 0.000000 4 C 3.854010 2.612018 1.574945 0.000000 5 C 4.391646 3.083259 2.601450 1.504550 0.000000 6 C 5.070686 3.800469 3.654995 2.503483 1.315248 7 H 1.077168 2.089883 3.494156 4.694492 5.006682 8 H 2.076013 1.075353 2.199317 2.701002 2.677769 9 H 4.641269 3.420528 2.930090 2.191320 1.076975 10 H 5.243883 4.027583 3.941215 2.762649 2.090071 11 H 5.749060 4.536303 4.539449 3.488694 2.094966 12 H 1.074086 2.099805 2.782990 4.296981 5.065209 13 H 2.890373 2.122154 1.088589 2.181149 2.937060 14 H 2.747754 2.141669 1.085740 2.181596 3.502973 15 H 4.175906 3.005442 2.213237 1.085147 2.116778 16 H 4.650945 3.495027 2.159229 1.087100 2.109416 6 7 8 9 10 6 C 0.000000 7 H 5.499838 0.000000 8 H 3.089914 2.413588 0.000000 9 H 2.072356 5.238986 3.089960 0.000000 10 H 1.074072 5.647011 3.326079 3.040595 0.000000 11 H 1.080146 6.050078 3.706387 2.417021 1.832694 12 H 5.887687 1.826465 3.047775 5.260405 6.063803 13 H 4.161542 3.855600 2.815110 2.866670 4.662020 14 H 4.484815 3.797169 2.990256 3.924394 4.587484 15 H 2.607583 4.959104 3.008962 3.053954 2.419270 16 H 3.172085 5.574036 3.719690 2.496277 3.493171 11 12 13 14 15 11 H 0.000000 12 H 6.626499 0.000000 13 H 4.912301 2.974684 0.000000 14 H 5.449234 2.683123 1.737797 0.000000 15 H 3.685065 4.643900 3.074378 2.465766 0.000000 16 H 4.077921 4.915977 2.391537 2.516800 1.739890 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 2.672182 0.672635 -0.028854 2 6 0 1.376161 0.433260 -0.016877 3 6 0 0.748061 -0.943630 0.076505 4 6 0 -0.787990 -1.008044 -0.265327 5 6 0 -1.644891 0.012427 0.433263 6 6 0 -2.390874 0.912623 -0.169261 7 1 0 3.053310 1.680123 -0.027780 8 1 0 0.678425 1.250570 -0.056283 9 1 0 -1.647060 -0.050075 1.508420 10 1 0 -2.419682 0.997090 -1.239619 11 1 0 -2.982213 1.624381 0.387904 12 1 0 3.403383 -0.111260 0.038340 13 1 0 0.893187 -1.311243 1.090815 14 1 0 1.279521 -1.632765 -0.572707 15 1 0 -0.957263 -0.927813 -1.334183 16 1 0 -1.137504 -1.994630 0.028400 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3476934 1.8158503 1.5530704 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 215.5399029283 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= 9.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.016327 -0.006704 -0.000608 Ang= 2.02 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=4722697. 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) = -231.687194534 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0021 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 -0.007029621 0.001555864 -0.001305532 2 6 0.003384497 0.002784814 -0.004445549 3 6 -0.003292509 -0.002299149 -0.004481716 4 6 0.005616252 -0.002824135 0.003996277 5 6 -0.005936257 -0.002737774 0.003941867 6 6 -0.003258488 0.005674443 0.000376663 7 1 0.003260052 -0.002043385 -0.001220375 8 1 -0.000553172 0.000755312 0.001612753 9 1 -0.000669420 0.001764040 0.000881669 10 1 0.000202768 0.000298387 -0.000701987 11 1 0.004022063 -0.003641787 0.000426011 12 1 0.002367492 -0.000491711 -0.000114459 13 1 -0.000520061 0.000548013 -0.003291057 14 1 0.000018373 0.000138120 -0.001955051 15 1 0.001360468 0.001188888 0.005231881 16 1 0.001027563 -0.000669940 0.001048604 ------------------------------------------------------------------- Cartesian Forces: Max 0.007029621 RMS 0.002865536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015160394 RMS 0.003011653 Search for a saddle point. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12270 -0.00160 0.01260 0.01683 0.01927 Eigenvalues --- 0.02575 0.03028 0.03600 0.03823 0.04445 Eigenvalues --- 0.05288 0.05902 0.06235 0.07579 0.09714 Eigenvalues --- 0.13041 0.13188 0.14477 0.16020 0.16044 Eigenvalues --- 0.16114 0.16414 0.16511 0.21374 0.21947 Eigenvalues --- 0.22176 0.22368 0.25027 0.27529 0.34006 Eigenvalues --- 0.35900 0.36437 0.36468 0.36682 0.36716 Eigenvalues --- 0.36741 0.36772 0.36834 0.39430 0.55670 Eigenvalues --- 0.58368 0.840401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D11 D12 D13 D5 1 0.36958 0.34116 0.32857 0.28765 -0.22882 D14 D15 A10 D16 D4 1 0.22102 0.20842 -0.18125 0.16751 -0.15694 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25394 0.03217 -0.00968 -0.12270 2 R2 -0.14175 -0.02984 0.00025 -0.00160 3 R3 0.30250 0.00583 0.00075 0.01260 4 R4 -0.27101 -0.14726 0.00052 0.01683 5 R5 0.00008 0.00167 -0.00025 0.01927 6 R6 0.21447 0.36958 -0.00100 0.02575 7 R7 0.09451 0.00491 -0.00003 0.03028 8 R8 -0.00005 -0.01019 -0.00062 0.03600 9 R9 -0.27038 -0.15648 -0.00528 0.03823 10 R10 -0.03000 -0.00437 -0.00064 0.04445 11 R11 0.10409 -0.00369 0.00045 0.05288 12 R12 0.25409 0.02533 0.00112 0.05902 13 R13 0.00000 0.00043 -0.00001 0.06235 14 R14 0.00003 0.00080 -0.00275 0.07579 15 R15 -0.26330 -0.05924 0.00103 0.09714 16 A1 0.19814 0.05457 -0.00426 0.13041 17 A2 -0.20754 -0.10403 -0.00089 0.13188 18 A3 0.01585 0.03885 0.00153 0.14477 19 A4 0.01809 0.03269 -0.00096 0.16020 20 A5 -0.06182 -0.01365 0.00009 0.16044 21 A6 0.04245 -0.02035 -0.00127 0.16114 22 A7 0.01885 0.11306 -0.00049 0.16414 23 A8 0.14643 -0.04598 0.00003 0.16511 24 A9 0.01442 0.10956 -0.01012 0.21374 25 A10 -0.17984 -0.18125 -0.00004 0.21947 26 A11 -0.01522 -0.03680 0.00193 0.22176 27 A12 0.01388 0.03276 0.00247 0.22368 28 A13 0.02959 0.12634 -0.00622 0.25027 29 A14 -0.13376 -0.12301 -0.00195 0.27529 30 A15 -0.11554 -0.10254 0.00019 0.34006 31 A16 0.22437 -0.00724 -0.00393 0.35900 32 A17 -0.09534 0.03822 0.00034 0.36437 33 A18 0.08936 0.06994 -0.00087 0.36468 34 A19 0.01771 0.00620 0.00084 0.36682 35 A20 0.04206 0.03378 -0.00079 0.36716 36 A21 -0.06199 -0.04096 -0.00078 0.36741 37 A22 -0.06173 -0.03255 -0.00011 0.36772 38 A23 -0.00674 -0.01389 -0.00264 0.36834 39 A24 0.06597 0.04746 0.00133 0.39430 40 D1 0.03499 0.07133 -0.01647 0.55670 41 D2 -0.04092 -0.00715 -0.00004 0.58368 42 D3 0.12832 -0.07846 -0.00225 0.84040 43 D4 0.05240 -0.15694 0.000001000.00000 44 D5 -0.05759 -0.22882 0.000001000.00000 45 D6 0.05194 -0.03546 0.000001000.00000 46 D7 -0.05240 -0.10687 0.000001000.00000 47 D8 0.01614 -0.15381 0.000001000.00000 48 D9 0.12567 0.03955 0.000001000.00000 49 D10 0.02133 -0.03186 0.000001000.00000 50 D11 -0.18198 0.34116 0.000001000.00000 51 D12 0.03483 0.32857 0.000001000.00000 52 D13 0.00390 0.28765 0.000001000.00000 53 D14 -0.11525 0.22102 0.000001000.00000 54 D15 0.10155 0.20842 0.000001000.00000 55 D16 0.07062 0.16751 0.000001000.00000 56 D17 -0.20258 0.14382 0.000001000.00000 57 D18 0.01422 0.13122 0.000001000.00000 58 D19 -0.01671 0.09031 0.000001000.00000 59 D20 0.11498 -0.09632 0.000001000.00000 60 D21 0.04125 -0.12924 0.000001000.00000 61 D22 0.08739 -0.02082 0.000001000.00000 62 D23 0.01366 -0.05374 0.000001000.00000 63 D24 -0.08267 -0.11902 0.000001000.00000 64 D25 -0.15640 -0.15194 0.000001000.00000 65 D26 -0.07763 -0.04069 0.000001000.00000 66 D27 0.01331 -0.07937 0.000001000.00000 67 D28 -0.00284 -0.00784 0.000001000.00000 68 D29 0.08810 -0.04652 0.000001000.00000 RFO step: Lambda0=7.594070247D-04 Lambda=-2.42567785D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13611119 RMS(Int)= 0.02655283 Iteration 2 RMS(Cart)= 0.04496268 RMS(Int)= 0.00114849 Iteration 3 RMS(Cart)= 0.00166800 RMS(Int)= 0.00013753 Iteration 4 RMS(Cart)= 0.00000161 RMS(Int)= 0.00013752 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49065 -0.00298 0.00000 -0.00102 -0.00102 2.48963 R2 2.03555 -0.00274 0.00000 -0.00680 -0.00680 2.02876 R3 2.02973 0.00083 0.00000 0.00159 0.00159 2.03132 R4 2.86532 -0.00006 0.00000 -0.01271 -0.01271 2.85261 R5 2.03212 -0.00029 0.00000 -0.00208 -0.00208 2.03005 R6 2.97621 -0.01516 0.00000 -0.00022 -0.00022 2.97599 R7 2.05714 -0.00090 0.00000 -0.00141 -0.00141 2.05573 R8 2.05175 -0.00071 0.00000 -0.00256 -0.00256 2.04919 R9 2.84319 0.00256 0.00000 0.00085 0.00085 2.84404 R10 2.05063 -0.00029 0.00000 -0.00220 -0.00220 2.04843 R11 2.05432 0.00019 0.00000 -0.00214 -0.00214 2.05218 R12 2.48546 0.00188 0.00000 0.00291 0.00291 2.48837 R13 2.03519 0.00034 0.00000 0.00024 0.00024 2.03542 R14 2.02970 0.00043 0.00000 0.00068 0.00068 2.03038 R15 2.04118 -0.00509 0.00000 -0.01200 -0.01200 2.02918 A1 2.11506 0.00095 0.00000 0.01065 0.01031 2.12537 A2 2.13684 -0.00061 0.00000 -0.00981 -0.01015 2.12669 A3 2.02827 -0.00004 0.00000 0.00267 0.00233 2.03060 A4 2.18074 -0.00250 0.00000 -0.00720 -0.00722 2.17352 A5 2.09400 -0.00045 0.00000 -0.00474 -0.00476 2.08924 A6 2.00827 0.00295 0.00000 0.01174 0.01172 2.01999 A7 2.01284 -0.00681 0.00000 -0.00925 -0.00927 2.00357 A8 1.88474 0.00427 0.00000 0.01532 0.01522 1.89997 A9 1.91429 0.00230 0.00000 0.00556 0.00543 1.91972 A10 1.89489 0.00003 0.00000 -0.01386 -0.01382 1.88107 A11 1.89828 0.00046 0.00000 -0.00983 -0.00984 1.88844 A12 1.85204 0.00027 0.00000 0.01408 0.01393 1.86596 A13 2.01192 -0.00960 0.00000 -0.01576 -0.01581 1.99611 A14 1.94217 -0.00192 0.00000 -0.03331 -0.03325 1.90892 A15 1.86716 0.00247 0.00000 -0.00232 -0.00221 1.86495 A16 1.89479 0.00675 0.00000 0.02343 0.02293 1.91772 A17 1.88281 0.00311 0.00000 0.01160 0.01145 1.89426 A18 1.85780 -0.00012 0.00000 0.02019 0.01985 1.87766 A19 2.18284 -0.00152 0.00000 -0.00335 -0.00339 2.17946 A20 2.01011 0.00177 0.00000 0.00873 0.00870 2.01881 A21 2.08968 -0.00023 0.00000 -0.00489 -0.00492 2.08476 A22 2.12417 0.00048 0.00000 -0.00105 -0.00116 2.12301 A23 2.12376 0.00022 0.00000 0.00162 0.00151 2.12527 A24 2.03480 -0.00065 0.00000 0.00020 0.00009 2.03490 D1 -3.06609 -0.00274 0.00000 -0.02714 -0.02718 -3.09326 D2 0.05423 -0.00236 0.00000 -0.03919 -0.03917 0.01506 D3 -0.01114 0.00174 0.00000 0.02310 0.02308 0.01194 D4 3.10918 0.00213 0.00000 0.01105 0.01109 3.12026 D5 -2.90044 0.00114 0.00000 0.27477 0.27473 -2.62572 D6 1.26031 0.00246 0.00000 0.28735 0.28743 1.54774 D7 -0.75060 -0.00142 0.00000 0.25932 0.25923 -0.49138 D8 0.26150 0.00080 0.00000 0.28646 0.28646 0.54796 D9 -1.86094 0.00213 0.00000 0.29904 0.29916 -1.56177 D10 2.41134 -0.00175 0.00000 0.27101 0.27096 2.68229 D11 -0.85877 -0.00165 0.00000 0.08075 0.08062 -0.77814 D12 1.30846 -0.00167 0.00000 0.07233 0.07248 1.38094 D13 -2.95215 -0.00139 0.00000 0.07753 0.07751 -2.87464 D14 1.25819 -0.00072 0.00000 0.08385 0.08374 1.34193 D15 -2.85777 -0.00074 0.00000 0.07543 0.07559 -2.78217 D16 -0.83520 -0.00046 0.00000 0.08063 0.08063 -0.75457 D17 -3.01707 -0.00014 0.00000 0.08791 0.08777 -2.92930 D18 -0.84984 -0.00016 0.00000 0.07949 0.07962 -0.77022 D19 1.17273 0.00012 0.00000 0.08469 0.08466 1.25739 D20 2.10888 -0.00139 0.00000 -0.11729 -0.11741 1.99147 D21 -1.06861 -0.00077 0.00000 -0.10117 -0.10124 -1.16985 D22 -0.08299 0.00283 0.00000 -0.08017 -0.07990 -0.16289 D23 3.02271 0.00345 0.00000 -0.06405 -0.06373 2.95898 D24 -2.08954 -0.00210 0.00000 -0.12189 -0.12211 -2.21165 D25 1.01616 -0.00148 0.00000 -0.10577 -0.10594 0.91021 D26 -0.02768 0.00065 0.00000 0.01194 0.01191 -0.01578 D27 -3.13583 -0.00129 0.00000 -0.01667 -0.01671 3.13065 D28 -3.13186 -0.00003 0.00000 -0.00512 -0.00509 -3.13695 D29 0.04318 -0.00198 0.00000 -0.03373 -0.03370 0.00948 Item Value Threshold Converged? Maximum Force 0.015160 0.000450 NO RMS Force 0.003012 0.000300 NO Maximum Displacement 0.795947 0.001800 NO RMS Displacement 0.175146 0.001200 NO Predicted change in Energy=-1.464091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534942 0.757186 2.516658 2 6 0 0.082581 0.412191 1.328368 3 6 0 0.236972 -0.960378 0.719336 4 6 0 0.310313 -0.980541 -0.853653 5 6 0 -0.707040 -0.104681 -1.534012 6 6 0 -0.422796 0.964717 -2.247819 7 1 0 0.362236 1.734788 2.925345 8 1 0 -0.463246 1.125380 0.738912 9 1 0 -1.733874 -0.411125 -1.425154 10 1 0 0.589157 1.299483 -2.383038 11 1 0 -1.189615 1.549075 -2.720632 12 1 0 1.068244 0.065567 3.143334 13 1 0 -0.608083 -1.575745 1.020349 14 1 0 1.129625 -1.439346 1.106180 15 1 0 1.308424 -0.700768 -1.170701 16 1 0 0.143624 -2.007942 -1.163474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317454 0.000000 3 C 2.503834 1.509537 0.000000 4 C 3.798573 2.598611 1.574826 0.000000 5 C 4.323571 3.013948 2.588620 1.505001 0.000000 6 C 4.864214 3.653739 3.597957 2.503034 1.316787 7 H 1.073572 2.092321 3.485124 4.653658 4.940938 8 H 2.071793 1.074255 2.200244 2.751283 2.595895 9 H 4.695781 3.399888 2.963907 2.197623 1.077100 10 H 4.929914 3.849474 3.854313 2.759581 2.091088 11 H 5.570493 4.393790 4.490644 3.483440 2.091854 12 H 1.074929 2.094226 2.760316 4.200561 5.005816 13 H 2.998002 2.126918 1.087844 2.170162 2.949336 14 H 2.677285 2.138658 1.084384 2.173181 3.482137 15 H 4.039867 2.997785 2.188069 1.083983 2.132935 16 H 4.619787 3.474197 2.156635 1.085967 2.117387 6 7 8 9 10 6 C 0.000000 7 H 5.288753 0.000000 8 H 2.991323 2.415220 0.000000 9 H 2.070904 5.284454 2.942537 0.000000 10 H 1.074431 5.331034 3.299158 3.039769 0.000000 11 H 1.073796 5.858310 3.560278 2.411818 1.827647 12 H 5.665352 1.825450 3.041367 5.380538 5.682682 13 H 4.143574 3.940832 2.719606 2.933296 4.613390 14 H 4.408950 3.738098 3.041371 3.957842 4.468549 15 H 2.632708 4.858477 3.181235 3.066630 2.447062 16 H 3.214551 5.547455 3.715517 2.478568 3.553153 11 12 13 14 15 11 H 0.000000 12 H 6.456379 0.000000 13 H 4.908932 3.164024 0.000000 14 H 5.380894 2.533482 1.745166 0.000000 15 H 3.701929 4.388149 3.039619 2.400343 0.000000 16 H 4.105440 4.868568 2.349668 2.539060 1.750861 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 2.589517 0.701562 -0.099909 2 6 0 1.327083 0.416638 0.146595 3 6 0 0.739851 -0.973404 0.106029 4 6 0 -0.783187 -1.035685 -0.289641 5 6 0 -1.645702 -0.011613 0.397651 6 6 0 -2.265534 0.979564 -0.208407 7 1 0 2.970123 1.701877 -0.015848 8 1 0 0.649142 1.201446 0.426766 9 1 0 -1.759208 -0.135556 1.461559 10 1 0 -2.180417 1.133454 -1.268348 11 1 0 -2.877861 1.677528 0.330981 12 1 0 3.301610 -0.059149 -0.363945 13 1 0 0.846812 -1.429133 1.088003 14 1 0 1.296260 -1.590736 -0.590533 15 1 0 -0.879710 -0.937046 -1.364802 16 1 0 -1.138921 -2.025054 -0.017745 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8810051 1.9270419 1.6167878 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 216.8032597407 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= 9.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.011781 0.004554 0.002646 Ang= -1.48 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=4722775. 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) = -231.688293386 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0019 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 -0.001662721 -0.001864467 -0.000637915 2 6 0.001497835 0.002897509 0.000099195 3 6 -0.003461032 -0.003083564 -0.007432665 4 6 0.004234654 -0.000630324 0.007691088 5 6 -0.003275063 -0.000668308 -0.000344304 6 6 -0.000092523 0.000025607 0.000761552 7 1 0.000662110 0.000082142 -0.000489567 8 1 0.000175678 0.000051202 0.000341525 9 1 -0.000221728 0.000483057 0.000927492 10 1 -0.000035764 0.000195150 -0.000481385 11 1 0.000468198 -0.000155811 -0.000134907 12 1 0.001508860 0.000673517 -0.000137731 13 1 -0.000860741 0.001289065 -0.000486178 14 1 -0.000607970 -0.000529405 0.000225584 15 1 -0.000276897 0.001505491 0.000698162 16 1 0.001947104 -0.000270861 -0.000599947 ------------------------------------------------------------------- Cartesian Forces: Max 0.007691088 RMS 0.002036366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008386033 RMS 0.001420569 Search for a saddle point. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10087 0.00042 0.01254 0.01667 0.01871 Eigenvalues --- 0.02584 0.03050 0.03602 0.03879 0.04598 Eigenvalues --- 0.05300 0.05583 0.06236 0.07294 0.09520 Eigenvalues --- 0.13085 0.13110 0.14430 0.16023 0.16044 Eigenvalues --- 0.16111 0.16423 0.16510 0.21860 0.21956 Eigenvalues --- 0.22211 0.22412 0.25414 0.27549 0.34006 Eigenvalues --- 0.35918 0.36440 0.36473 0.36682 0.36716 Eigenvalues --- 0.36746 0.36770 0.36848 0.39414 0.56382 Eigenvalues --- 0.58388 0.840621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D12 D11 D5 D13 1 0.36103 0.31416 0.29027 -0.26351 0.25466 D15 A10 D14 D8 D25 1 0.22414 -0.20578 0.20025 -0.17947 -0.17692 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25396 0.03066 -0.00852 -0.10087 2 R2 -0.14155 -0.03414 -0.00014 0.00042 3 R3 0.30245 0.00501 0.00004 0.01254 4 R4 -0.27064 -0.16019 0.00039 0.01667 5 R5 0.00015 0.00107 0.00013 0.01871 6 R6 0.21442 0.36103 0.00036 0.02584 7 R7 0.09454 0.00344 -0.00044 0.03050 8 R8 0.00002 -0.01120 -0.00039 0.03602 9 R9 -0.27038 -0.16465 -0.00159 0.03879 10 R10 -0.02994 -0.00608 0.00104 0.04598 11 R11 0.10415 -0.00432 0.00004 0.05300 12 R12 0.25400 0.02735 0.00012 0.05583 13 R13 -0.00001 0.00128 0.00003 0.06236 14 R14 0.00001 0.00183 -0.00018 0.07294 15 R15 -0.26294 -0.06729 0.00026 0.09520 16 A1 0.19661 0.05860 -0.00052 0.13085 17 A2 -0.20847 -0.10619 -0.00098 0.13110 18 A3 0.01455 0.04448 0.00117 0.14430 19 A4 0.01806 0.02843 -0.00020 0.16023 20 A5 -0.06190 -0.01779 0.00009 0.16044 21 A6 0.04185 -0.01293 -0.00003 0.16111 22 A7 0.01951 0.11460 -0.00047 0.16423 23 A8 0.14518 -0.01065 0.00006 0.16510 24 A9 0.01387 0.11595 0.00341 0.21860 25 A10 -0.17949 -0.20578 0.00088 0.21956 26 A11 -0.01472 -0.06370 0.00066 0.22211 27 A12 0.01099 0.03979 0.00196 0.22412 28 A13 0.03000 0.11406 -0.00358 0.25414 29 A14 -0.13108 -0.15059 -0.00066 0.27549 30 A15 -0.11616 -0.13137 0.00002 0.34006 31 A16 0.22509 0.04449 -0.00046 0.35918 32 A17 -0.09766 0.04579 0.00023 0.36440 33 A18 0.08469 0.07513 -0.00025 0.36473 34 A19 0.01814 0.01193 0.00016 0.36682 35 A20 0.04216 0.03226 -0.00023 0.36716 36 A21 -0.06153 -0.04515 -0.00031 0.36746 37 A22 -0.06097 -0.03629 -0.00005 0.36770 38 A23 -0.00606 -0.01069 -0.00087 0.36848 39 A24 0.06667 0.04726 0.00068 0.39414 40 D1 0.03526 0.07179 -0.00498 0.56382 41 D2 -0.03949 -0.01525 0.00028 0.58388 42 D3 0.12730 -0.03351 -0.00094 0.84062 43 D4 0.05255 -0.12054 0.000001000.00000 44 D5 -0.06553 -0.26351 0.000001000.00000 45 D6 0.04533 -0.06711 0.000001000.00000 46 D7 -0.06006 -0.17462 0.000001000.00000 47 D8 0.00833 -0.17947 0.000001000.00000 48 D9 0.11919 0.01693 0.000001000.00000 49 D10 0.01380 -0.09058 0.000001000.00000 50 D11 -0.18647 0.29027 0.000001000.00000 51 D12 0.02925 0.31416 0.000001000.00000 52 D13 -0.00082 0.25466 0.000001000.00000 53 D14 -0.11974 0.20025 0.000001000.00000 54 D15 0.09599 0.22414 0.000001000.00000 55 D16 0.06592 0.16464 0.000001000.00000 56 D17 -0.20682 0.10833 0.000001000.00000 57 D18 0.00890 0.13223 0.000001000.00000 58 D19 -0.02117 0.07273 0.000001000.00000 59 D20 0.11694 -0.05725 0.000001000.00000 60 D21 0.04295 -0.11516 0.000001000.00000 61 D22 0.09205 0.02317 0.000001000.00000 62 D23 0.01806 -0.03474 0.000001000.00000 63 D24 -0.08033 -0.11902 0.000001000.00000 64 D25 -0.15432 -0.17692 0.000001000.00000 65 D26 -0.07806 -0.03874 0.000001000.00000 66 D27 0.01371 -0.11239 0.000001000.00000 67 D28 -0.00260 0.02036 0.000001000.00000 68 D29 0.08917 -0.05329 0.000001000.00000 RFO step: Lambda0=7.139043369D-04 Lambda=-3.36823645D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04576019 RMS(Int)= 0.00095962 Iteration 2 RMS(Cart)= 0.00137086 RMS(Int)= 0.00005713 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00005712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48963 -0.00126 0.00000 -0.00061 -0.00061 2.48902 R2 2.02876 -0.00022 0.00000 -0.00238 -0.00238 2.02638 R3 2.03132 0.00023 0.00000 -0.00042 -0.00042 2.03090 R4 2.85261 0.00112 0.00000 -0.00593 -0.00593 2.84668 R5 2.03005 -0.00024 0.00000 0.00022 0.00022 2.03027 R6 2.97599 -0.00839 0.00000 0.00382 0.00382 2.97981 R7 2.05573 -0.00020 0.00000 -0.00089 -0.00089 2.05484 R8 2.04919 -0.00019 0.00000 -0.00073 -0.00073 2.04846 R9 2.84404 0.00173 0.00000 -0.00579 -0.00579 2.83825 R10 2.04843 -0.00007 0.00000 -0.00022 -0.00022 2.04821 R11 2.05218 0.00013 0.00000 0.00032 0.00032 2.05250 R12 2.48837 0.00005 0.00000 0.00162 0.00162 2.48999 R13 2.03542 0.00017 0.00000 0.00056 0.00056 2.03598 R14 2.03038 0.00009 0.00000 0.00042 0.00042 2.03080 R15 2.02918 -0.00036 0.00000 -0.00490 -0.00490 2.02428 A1 2.12537 -0.00046 0.00000 0.00111 0.00101 2.12638 A2 2.12669 0.00079 0.00000 -0.00267 -0.00277 2.12392 A3 2.03060 -0.00027 0.00000 0.00235 0.00225 2.03285 A4 2.17352 -0.00105 0.00000 0.00003 0.00003 2.17355 A5 2.08924 0.00025 0.00000 -0.00137 -0.00138 2.08786 A6 2.01999 0.00082 0.00000 0.00117 0.00117 2.02116 A7 2.00357 -0.00237 0.00000 0.00778 0.00780 2.01137 A8 1.89997 0.00127 0.00000 0.00592 0.00595 1.90592 A9 1.91972 -0.00012 0.00000 0.00452 0.00453 1.92424 A10 1.88107 0.00103 0.00000 -0.01539 -0.01541 1.86566 A11 1.88844 0.00042 0.00000 -0.00710 -0.00714 1.88130 A12 1.86596 -0.00008 0.00000 0.00369 0.00359 1.86955 A13 1.99611 -0.00382 0.00000 0.00217 0.00219 1.99829 A14 1.90892 0.00063 0.00000 -0.01019 -0.01023 1.89870 A15 1.86495 0.00141 0.00000 -0.01115 -0.01117 1.85377 A16 1.91772 0.00180 0.00000 0.01361 0.01362 1.93134 A17 1.89426 0.00070 0.00000 0.00236 0.00235 1.89660 A18 1.87766 -0.00059 0.00000 0.00271 0.00258 1.88024 A19 2.17946 -0.00033 0.00000 0.00261 0.00260 2.18206 A20 2.01881 0.00010 0.00000 0.00026 0.00025 2.01906 A21 2.08476 0.00024 0.00000 -0.00292 -0.00292 2.08183 A22 2.12301 0.00039 0.00000 -0.00076 -0.00098 2.12203 A23 2.12527 0.00009 0.00000 0.00015 -0.00007 2.12520 A24 2.03490 -0.00048 0.00000 0.00077 0.00055 2.03544 D1 -3.09326 -0.00097 0.00000 -0.01532 -0.01533 -3.10859 D2 0.01506 -0.00041 0.00000 -0.02167 -0.02167 -0.00661 D3 0.01194 0.00106 0.00000 0.01184 0.01184 0.02378 D4 3.12026 0.00163 0.00000 0.00550 0.00550 3.12577 D5 -2.62572 0.00159 0.00000 -0.08491 -0.08491 -2.71063 D6 1.54774 0.00092 0.00000 -0.07468 -0.07468 1.47306 D7 -0.49138 0.00034 0.00000 -0.08513 -0.08513 -0.57650 D8 0.54796 0.00106 0.00000 -0.07875 -0.07875 0.46921 D9 -1.56177 0.00038 0.00000 -0.06852 -0.06852 -1.63029 D10 2.68229 -0.00019 0.00000 -0.07897 -0.07896 2.60333 D11 -0.77814 -0.00214 0.00000 0.00139 0.00140 -0.77674 D12 1.38094 -0.00205 0.00000 0.01294 0.01291 1.39385 D13 -2.87464 -0.00166 0.00000 0.00489 0.00492 -2.86972 D14 1.34193 -0.00131 0.00000 0.00276 0.00273 1.34466 D15 -2.78217 -0.00122 0.00000 0.01431 0.01424 -2.76794 D16 -0.75457 -0.00083 0.00000 0.00626 0.00625 -0.74832 D17 -2.92930 -0.00066 0.00000 -0.00446 -0.00442 -2.93372 D18 -0.77022 -0.00057 0.00000 0.00708 0.00708 -0.76314 D19 1.25739 -0.00018 0.00000 -0.00096 -0.00091 1.25648 D20 1.99147 0.00005 0.00000 0.02126 0.02128 2.01275 D21 -1.16985 0.00040 0.00000 0.01761 0.01763 -1.15222 D22 -0.16289 0.00061 0.00000 0.02248 0.02249 -0.14040 D23 2.95898 0.00096 0.00000 0.01883 0.01884 2.97781 D24 -2.21165 -0.00010 0.00000 0.01016 0.01014 -2.20151 D25 0.91021 0.00024 0.00000 0.00651 0.00649 0.91670 D26 -0.01578 0.00042 0.00000 0.01161 0.01161 -0.00417 D27 3.13065 -0.00002 0.00000 -0.02879 -0.02879 3.10186 D28 -3.13695 0.00006 0.00000 0.01535 0.01535 -3.12160 D29 0.00948 -0.00038 0.00000 -0.02505 -0.02505 -0.01557 Item Value Threshold Converged? Maximum Force 0.008386 0.000450 NO RMS Force 0.001421 0.000300 NO Maximum Displacement 0.168112 0.001800 NO RMS Displacement 0.045594 0.001200 NO Predicted change in Energy= 1.844442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505409 0.737999 2.551596 2 6 0 0.115515 0.423158 1.333524 3 6 0 0.260743 -0.943538 0.716850 4 6 0 0.310016 -0.968442 -0.859031 5 6 0 -0.713593 -0.096282 -1.527898 6 6 0 -0.440258 0.957675 -2.269957 7 1 0 0.353737 1.718542 2.958276 8 1 0 -0.374285 1.161019 0.725303 9 1 0 -1.740517 -0.391425 -1.389701 10 1 0 0.571319 1.274120 -2.447302 11 1 0 -1.211635 1.522873 -2.752658 12 1 0 0.985324 0.022055 3.193544 13 1 0 -0.581624 -1.562424 1.016483 14 1 0 1.158628 -1.427342 1.083977 15 1 0 1.309662 -0.700815 -1.181282 16 1 0 0.133022 -1.999313 -1.151725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317133 0.000000 3 C 2.500744 1.506398 0.000000 4 C 3.818703 2.604166 1.576848 0.000000 5 C 4.338693 3.024066 2.589607 1.501939 0.000000 6 C 4.918324 3.685060 3.609297 2.502708 1.317645 7 H 1.072314 2.091552 3.481280 4.668364 4.955657 8 H 2.070785 1.074373 2.198293 2.740982 2.602470 9 H 4.674783 3.394754 2.957605 2.195277 1.077395 10 H 5.027996 3.902120 3.876380 2.760428 2.091483 11 H 5.630220 4.434815 4.504283 3.479640 2.090394 12 H 1.074706 2.092158 2.755250 4.226168 5.019197 13 H 2.971558 2.128157 1.087374 2.159951 2.939534 14 H 2.696165 2.138857 1.083996 2.169335 3.478337 15 H 4.080611 3.002258 2.182213 1.083865 2.139898 16 H 4.620188 3.470610 2.150011 1.086136 2.116551 6 7 8 9 10 6 C 0.000000 7 H 5.342637 0.000000 8 H 3.002879 2.413921 0.000000 9 H 2.070168 5.267140 2.958025 0.000000 10 H 1.074651 5.428179 3.312458 3.039267 0.000000 11 H 1.071201 5.924816 3.595595 2.408715 1.825937 12 H 5.723418 1.825465 3.039406 5.348580 5.792945 13 H 4.143859 3.925583 2.746801 2.916160 4.623101 14 H 4.415158 3.749324 3.029535 3.949335 4.484725 15 H 2.645377 4.889072 3.152328 3.072906 2.459334 16 H 3.212922 5.546464 3.710564 2.480339 3.547673 11 12 13 14 15 11 H 0.000000 12 H 6.514323 0.000000 13 H 4.911455 3.115364 0.000000 14 H 5.389034 2.565358 1.746792 0.000000 15 H 3.710923 4.445992 3.024815 2.383706 0.000000 16 H 4.095959 4.867619 2.324374 2.525348 1.752557 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 2.613320 0.692022 -0.077376 2 6 0 1.336501 0.424812 0.104760 3 6 0 0.743651 -0.959970 0.092858 4 6 0 -0.788048 -1.032583 -0.274668 5 6 0 -1.641776 -0.002699 0.408200 6 6 0 -2.295871 0.963661 -0.203762 7 1 0 2.993854 1.693453 -0.030600 8 1 0 0.650720 1.225360 0.312375 9 1 0 -1.723528 -0.098943 1.478169 10 1 0 -2.255284 1.082706 -1.271028 11 1 0 -2.919671 1.649870 0.332394 12 1 0 3.330362 -0.084328 -0.272629 13 1 0 0.853375 -1.404449 1.079154 14 1 0 1.281769 -1.592521 -0.603816 15 1 0 -0.892386 -0.962873 -1.351244 16 1 0 -1.125875 -2.019736 0.027153 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0157785 1.8991186 1.6006491 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 216.6196150640 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= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004989 -0.001342 -0.000873 Ang= 0.60 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=4722775. 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) = -231.687752308 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0018 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 0.000692974 -0.002078381 -0.001775787 2 6 0.000022364 0.004473396 0.000153410 3 6 -0.004652702 -0.005763664 -0.009780690 4 6 0.006063448 -0.001260305 0.010857482 5 6 -0.003668611 0.001251392 -0.001179713 6 6 0.001753176 -0.003567764 -0.000347856 7 1 -0.000243807 0.000553041 0.000244544 8 1 0.000357480 0.000163309 0.000094133 9 1 0.000068457 0.000301869 0.001004500 10 1 -0.000228093 0.000714725 0.000258525 11 1 -0.001004778 0.001756151 0.000236890 12 1 0.001091777 0.000516825 0.000590571 13 1 -0.000741562 0.001423898 0.001329374 14 1 -0.000666413 -0.000613844 0.000982736 15 1 -0.000935655 0.002068097 -0.001133722 16 1 0.002091944 0.000061254 -0.001534396 ------------------------------------------------------------------- Cartesian Forces: Max 0.010857482 RMS 0.002867493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008048275 RMS 0.001665221 Search for a saddle point. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07969 -0.00116 0.01257 0.01628 0.01854 Eigenvalues --- 0.02926 0.03066 0.03569 0.03878 0.04612 Eigenvalues --- 0.05136 0.05433 0.06225 0.07130 0.09529 Eigenvalues --- 0.13073 0.13132 0.14449 0.16023 0.16044 Eigenvalues --- 0.16103 0.16427 0.16508 0.21949 0.21991 Eigenvalues --- 0.22240 0.22507 0.25484 0.27549 0.34006 Eigenvalues --- 0.35902 0.36440 0.36471 0.36682 0.36717 Eigenvalues --- 0.36748 0.36770 0.36850 0.39404 0.56801 Eigenvalues --- 0.58418 0.840731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D12 D11 D25 D9 1 0.35428 0.29250 0.25806 -0.25600 0.24541 D13 D15 A10 D14 D24 1 0.23398 0.22811 -0.20188 0.19367 -0.17946 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25401 0.03153 -0.00963 -0.07969 2 R2 -0.14150 -0.03432 0.00303 -0.00116 3 R3 0.30250 0.00564 0.00050 0.01257 4 R4 -0.27050 -0.16674 -0.00075 0.01628 5 R5 0.00015 -0.00062 0.00096 0.01854 6 R6 0.21431 0.35428 0.00362 0.02926 7 R7 0.09458 0.00382 0.00164 0.03066 8 R8 0.00004 -0.01117 -0.00075 0.03569 9 R9 -0.27024 -0.16450 -0.00083 0.03878 10 R10 -0.02993 -0.00810 0.00062 0.04612 11 R11 0.10415 -0.00615 -0.00107 0.05136 12 R12 0.25398 0.02644 -0.00072 0.05433 13 R13 -0.00003 0.00090 -0.00020 0.06225 14 R14 0.00000 0.00199 0.00128 0.07130 15 R15 -0.26283 -0.06656 -0.00004 0.09529 16 A1 0.19594 0.06166 0.00031 0.13073 17 A2 -0.20908 -0.10761 -0.00003 0.13132 18 A3 0.01382 0.04511 0.00194 0.14449 19 A4 0.01794 0.02312 -0.00001 0.16023 20 A5 -0.06198 -0.01944 0.00011 0.16044 21 A6 0.04168 -0.00642 0.00038 0.16103 22 A7 0.01951 0.09846 -0.00039 0.16427 23 A8 0.14534 0.01667 -0.00065 0.16508 24 A9 0.01385 0.11437 -0.00068 0.21949 25 A10 -0.17947 -0.20188 0.00176 0.21991 26 A11 -0.01522 -0.08218 -0.00082 0.22240 27 A12 0.00888 0.04295 0.00291 0.22507 28 A13 0.02962 0.09498 -0.00109 0.25484 29 A14 -0.13164 -0.16575 0.00003 0.27549 30 A15 -0.11634 -0.14033 -0.00013 0.34006 31 A16 0.22490 0.07277 0.00140 0.35902 32 A17 -0.09808 0.05161 0.00002 0.36440 33 A18 0.08238 0.08148 0.00018 0.36471 34 A19 0.01799 0.01157 0.00021 0.36682 35 A20 0.04207 0.03139 0.00011 0.36717 36 A21 -0.06151 -0.04446 -0.00033 0.36748 37 A22 -0.05995 -0.03955 0.00006 0.36770 38 A23 -0.00507 -0.00781 -0.00022 0.36850 39 A24 0.06766 0.04660 0.00131 0.39404 40 D1 0.03554 0.10721 -0.00602 0.56801 41 D2 -0.03873 0.02008 0.00205 0.58418 42 D3 0.12682 -0.00481 -0.00108 0.84073 43 D4 0.05255 -0.09194 0.000001000.00000 44 D5 -0.06252 -0.02158 0.000001000.00000 45 D6 0.04813 0.16098 0.000001000.00000 46 D7 -0.05744 0.03207 0.000001000.00000 47 D8 0.01130 0.06284 0.000001000.00000 48 D9 0.12195 0.24541 0.000001000.00000 49 D10 0.01638 0.11649 0.000001000.00000 50 D11 -0.18758 0.25806 0.000001000.00000 51 D12 0.02650 0.29250 0.000001000.00000 52 D13 -0.00197 0.23398 0.000001000.00000 53 D14 -0.12164 0.19367 0.000001000.00000 54 D15 0.09244 0.22811 0.000001000.00000 55 D16 0.06397 0.16959 0.000001000.00000 56 D17 -0.20746 0.10378 0.000001000.00000 57 D18 0.00662 0.13822 0.000001000.00000 58 D19 -0.02185 0.07970 0.000001000.00000 59 D20 0.11683 -0.09786 0.000001000.00000 60 D21 0.04283 -0.17440 0.000001000.00000 61 D22 0.09130 -0.00634 0.000001000.00000 62 D23 0.01730 -0.08288 0.000001000.00000 63 D24 -0.08083 -0.17946 0.000001000.00000 64 D25 -0.15483 -0.25600 0.000001000.00000 65 D26 -0.07829 -0.06273 0.000001000.00000 66 D27 0.01469 -0.08787 0.000001000.00000 67 D28 -0.00315 0.01539 0.000001000.00000 68 D29 0.08983 -0.00976 0.000001000.00000 RFO step: Lambda0=1.147841632D-03 Lambda=-4.02800913D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11967292 RMS(Int)= 0.05810880 Iteration 2 RMS(Cart)= 0.09548884 RMS(Int)= 0.00538732 Iteration 3 RMS(Cart)= 0.00804426 RMS(Int)= 0.00008691 Iteration 4 RMS(Cart)= 0.00002365 RMS(Int)= 0.00008415 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48902 -0.00065 0.00000 0.00261 0.00261 2.49164 R2 2.02638 0.00063 0.00000 -0.00107 -0.00107 2.02531 R3 2.03090 0.00050 0.00000 0.00241 0.00241 2.03331 R4 2.84668 0.00282 0.00000 -0.01507 -0.01507 2.83161 R5 2.03027 -0.00010 0.00000 -0.00123 -0.00123 2.02904 R6 2.97981 -0.00805 0.00000 -0.00513 -0.00513 2.97468 R7 2.05484 0.00013 0.00000 0.00065 0.00065 2.05549 R8 2.04846 0.00005 0.00000 0.00170 0.00170 2.05015 R9 2.83825 0.00238 0.00000 -0.00611 -0.00611 2.83214 R10 2.04821 -0.00002 0.00000 -0.00107 -0.00107 2.04714 R11 2.05250 0.00001 0.00000 0.00108 0.00108 2.05358 R12 2.48999 -0.00085 0.00000 0.00123 0.00123 2.49121 R13 2.03598 -0.00002 0.00000 -0.00036 -0.00036 2.03563 R14 2.03080 -0.00005 0.00000 0.00002 0.00002 2.03082 R15 2.02428 0.00154 0.00000 -0.00272 -0.00272 2.02156 A1 2.12638 -0.00066 0.00000 0.00443 0.00426 2.13064 A2 2.12392 0.00120 0.00000 -0.00522 -0.00539 2.11853 A3 2.03285 -0.00054 0.00000 0.00105 0.00088 2.03373 A4 2.17355 -0.00106 0.00000 -0.00232 -0.00232 2.17122 A5 2.08786 0.00035 0.00000 0.00118 0.00117 2.08903 A6 2.02116 0.00073 0.00000 0.00136 0.00135 2.02251 A7 2.01137 -0.00450 0.00000 -0.02147 -0.02150 1.98987 A8 1.90592 0.00085 0.00000 -0.00148 -0.00155 1.90436 A9 1.92424 0.00024 0.00000 0.00649 0.00653 1.93078 A10 1.86566 0.00311 0.00000 0.00318 0.00307 1.86873 A11 1.88130 0.00135 0.00000 0.00865 0.00867 1.88997 A12 1.86955 -0.00077 0.00000 0.00642 0.00638 1.87593 A13 1.99829 -0.00473 0.00000 -0.02393 -0.02405 1.97424 A14 1.89870 0.00243 0.00000 -0.01041 -0.01061 1.88809 A15 1.85377 0.00229 0.00000 0.01491 0.01503 1.86880 A16 1.93134 0.00053 0.00000 0.00196 0.00158 1.93292 A17 1.89660 0.00067 0.00000 0.00906 0.00916 1.90577 A18 1.88024 -0.00099 0.00000 0.01108 0.01109 1.89133 A19 2.18206 -0.00063 0.00000 -0.00432 -0.00432 2.17774 A20 2.01906 -0.00003 0.00000 0.00050 0.00049 2.01955 A21 2.08183 0.00067 0.00000 0.00390 0.00390 2.08573 A22 2.12203 0.00046 0.00000 -0.00149 -0.00164 2.12039 A23 2.12520 0.00009 0.00000 -0.00077 -0.00091 2.12428 A24 2.03544 -0.00050 0.00000 0.00130 0.00115 2.03660 D1 -3.10859 -0.00021 0.00000 -0.01348 -0.01348 -3.12207 D2 -0.00661 0.00046 0.00000 -0.00638 -0.00638 -0.01299 D3 0.02378 0.00045 0.00000 0.02225 0.02225 0.04603 D4 3.12577 0.00112 0.00000 0.02935 0.02935 -3.12807 D5 -2.71063 0.00198 0.00000 0.39279 0.39282 -2.31781 D6 1.47306 0.00037 0.00000 0.40435 0.40431 1.87737 D7 -0.57650 0.00066 0.00000 0.39364 0.39364 -0.18287 D8 0.46921 0.00133 0.00000 0.38593 0.38596 0.85517 D9 -1.63029 -0.00028 0.00000 0.39749 0.39746 -1.23283 D10 2.60333 0.00001 0.00000 0.38678 0.38678 2.99011 D11 -0.77674 -0.00177 0.00000 -0.07907 -0.07921 -0.85595 D12 1.39385 -0.00259 0.00000 -0.10198 -0.10190 1.29195 D13 -2.86972 -0.00137 0.00000 -0.08644 -0.08644 -2.95616 D14 1.34466 -0.00130 0.00000 -0.09248 -0.09261 1.25206 D15 -2.76794 -0.00211 0.00000 -0.11540 -0.11530 -2.88324 D16 -0.74832 -0.00090 0.00000 -0.09985 -0.09984 -0.84816 D17 -2.93372 0.00000 0.00000 -0.07930 -0.07940 -3.01312 D18 -0.76314 -0.00081 0.00000 -0.10222 -0.10209 -0.86523 D19 1.25648 0.00040 0.00000 -0.08667 -0.08664 1.16985 D20 2.01275 -0.00007 0.00000 -0.07212 -0.07209 1.94066 D21 -1.15222 0.00050 0.00000 -0.06848 -0.06846 -1.22068 D22 -0.14040 -0.00017 0.00000 -0.04182 -0.04182 -0.18222 D23 2.97781 0.00040 0.00000 -0.03819 -0.03818 2.93963 D24 -2.20151 0.00031 0.00000 -0.06197 -0.06201 -2.26351 D25 0.91670 0.00089 0.00000 -0.05834 -0.05837 0.85833 D26 -0.00417 -0.00027 0.00000 0.01729 0.01729 0.01312 D27 3.10186 0.00141 0.00000 -0.01584 -0.01583 3.08603 D28 -3.12160 -0.00085 0.00000 0.01358 0.01357 -3.10803 D29 -0.01557 0.00083 0.00000 -0.01955 -0.01954 -0.03512 Item Value Threshold Converged? Maximum Force 0.008048 0.000450 NO RMS Force 0.001665 0.000300 NO Maximum Displacement 0.687281 0.001800 NO RMS Displacement 0.203971 0.001200 NO Predicted change in Energy=-3.480291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624500 0.792365 2.409471 2 6 0 -0.021055 0.376054 1.337822 3 6 0 0.128690 -0.987949 0.735875 4 6 0 0.329958 -0.980544 -0.825321 5 6 0 -0.673150 -0.129903 -1.543857 6 6 0 -0.394686 1.000027 -2.163225 7 1 0 0.475616 1.771507 2.819052 8 1 0 -0.729442 1.024862 0.858117 9 1 0 -1.683105 -0.504467 -1.552115 10 1 0 0.607070 1.387253 -2.201196 11 1 0 -1.140710 1.543512 -2.704024 12 1 0 1.349017 0.169558 2.904370 13 1 0 -0.768991 -1.567520 0.939335 14 1 0 0.964851 -1.513919 1.184416 15 1 0 1.338289 -0.644327 -1.034515 16 1 0 0.234612 -2.008649 -1.164206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318517 0.000000 3 C 2.493244 1.498422 0.000000 4 C 3.700519 2.577354 1.574133 0.000000 5 C 4.261840 2.997548 2.564444 1.498703 0.000000 6 C 4.689500 3.575789 3.553977 2.497551 1.318294 7 H 1.071747 2.094758 3.474849 4.569075 4.895917 8 H 2.072176 1.073723 2.191516 2.824525 2.665732 9 H 4.764554 3.448110 2.958252 2.192556 1.077207 10 H 4.648919 3.733860 3.807469 2.752505 2.091128 11 H 5.461503 4.353516 4.455623 3.473219 2.089238 12 H 1.075983 2.091366 2.744338 4.033833 4.895464 13 H 3.110012 2.120302 1.087718 2.160147 2.870918 14 H 2.633542 2.137181 1.084895 2.174079 3.470162 15 H 3.799292 2.918386 2.171517 1.083299 2.137745 16 H 4.557287 3.465879 2.159481 1.086708 2.120815 6 7 8 9 10 6 C 0.000000 7 H 5.116218 0.000000 8 H 3.039931 2.419692 0.000000 9 H 2.072916 5.380263 3.009574 0.000000 10 H 1.074663 5.036648 3.358122 3.040528 0.000000 11 H 1.069762 5.759241 3.623118 2.411495 1.825373 12 H 5.423163 1.826567 3.039521 5.432157 5.300950 13 H 4.044537 4.028831 2.593955 2.858847 4.526274 14 H 4.401701 3.702081 3.069610 3.939450 4.472938 15 H 2.642175 4.629302 3.262477 3.068598 2.454209 16 H 3.232057 5.496727 3.771124 2.467930 3.570185 11 12 13 14 15 11 H 0.000000 12 H 6.288129 0.000000 13 H 4.805284 3.371166 0.000000 14 H 5.375987 2.437195 1.751898 0.000000 15 H 3.703962 4.022106 3.031336 2.412323 0.000000 16 H 4.108577 4.747610 2.372066 2.508791 1.759630 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 2.506700 0.722161 -0.158110 2 6 0 1.311495 0.381675 0.282390 3 6 0 0.726664 -0.993072 0.167022 4 6 0 -0.752936 -1.016751 -0.369745 5 6 0 -1.653428 -0.054978 0.344551 6 6 0 -2.172508 1.030605 -0.193934 7 1 0 2.895544 1.713887 -0.040118 8 1 0 0.703682 1.108736 0.787193 9 1 0 -1.889189 -0.305589 1.365328 10 1 0 -1.983363 1.294566 -1.218360 11 1 0 -2.850432 1.657358 0.346427 12 1 0 3.133417 0.019042 -0.678291 13 1 0 0.717403 -1.459756 1.149494 14 1 0 1.334530 -1.613667 -0.482870 15 1 0 -0.730572 -0.804970 -1.431906 16 1 0 -1.126942 -2.027448 -0.229934 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5885493 2.0155763 1.6806557 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 217.9655037646 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= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 -0.025527 0.006823 0.002487 Ang= -3.04 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=4722886. 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) = -231.689964489 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0018 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 0.002470596 -0.002424923 -0.004216562 2 6 0.001620130 0.005089669 0.005490952 3 6 -0.003552473 -0.007356583 -0.010460929 4 6 0.004844334 -0.000932336 0.012738007 5 6 -0.003132699 0.002832751 -0.004584070 6 6 0.002268811 -0.006433336 -0.002143379 7 1 -0.000783481 0.000736160 0.000666096 8 1 -0.000003112 0.000135802 -0.000188381 9 1 -0.000276416 0.000511701 0.000896030 10 1 -0.000565215 0.001095135 0.000892974 11 1 -0.002146992 0.003121328 0.000735047 12 1 -0.000799952 0.000896396 0.000804626 13 1 -0.000463624 0.000541205 0.001345738 14 1 -0.001101947 0.000255262 0.000583150 15 1 -0.000502464 0.001110115 -0.001826574 16 1 0.002124501 0.000821653 -0.000732726 ------------------------------------------------------------------- Cartesian Forces: Max 0.012738007 RMS 0.003469415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005581988 RMS 0.001543253 Search for a saddle point. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07751 0.00084 0.01259 0.01632 0.01858 Eigenvalues --- 0.02939 0.03072 0.03581 0.03941 0.04725 Eigenvalues --- 0.05154 0.05457 0.06242 0.07124 0.09308 Eigenvalues --- 0.12950 0.13048 0.14422 0.16023 0.16045 Eigenvalues --- 0.16104 0.16426 0.16511 0.21946 0.21976 Eigenvalues --- 0.22252 0.22529 0.25489 0.27550 0.34006 Eigenvalues --- 0.35901 0.36440 0.36472 0.36682 0.36717 Eigenvalues --- 0.36749 0.36771 0.36850 0.39406 0.56904 Eigenvalues --- 0.58427 0.840801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D12 D11 D25 D15 1 0.35340 0.30666 0.26818 -0.25334 0.24702 D13 D14 D9 A10 D16 1 0.24378 0.20854 0.20572 -0.20147 0.18414 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25386 0.03076 -0.00892 -0.07751 2 R2 -0.14143 -0.03378 0.00196 0.00084 3 R3 0.30235 0.00511 0.00062 0.01259 4 R4 -0.26993 -0.16320 -0.00075 0.01632 5 R5 0.00020 -0.00051 0.00113 0.01858 6 R6 0.21433 0.35340 0.00379 0.02939 7 R7 0.09453 0.00382 0.00091 0.03072 8 R8 -0.00001 -0.01161 -0.00098 0.03581 9 R9 -0.26995 -0.16168 -0.00356 0.03941 10 R10 -0.02989 -0.00793 0.00040 0.04725 11 R11 0.10409 -0.00659 -0.00165 0.05154 12 R12 0.25388 0.02583 -0.00095 0.05457 13 R13 -0.00002 0.00094 -0.00137 0.06242 14 R14 0.00000 0.00191 0.00039 0.07124 15 R15 -0.26267 -0.06525 -0.00033 0.09308 16 A1 0.19488 0.06182 0.00058 0.12950 17 A2 -0.20972 -0.10520 -0.00058 0.13048 18 A3 0.01290 0.04588 0.00215 0.14422 19 A4 0.01816 0.02348 -0.00016 0.16023 20 A5 -0.06187 -0.01922 0.00051 0.16045 21 A6 0.04177 -0.00654 -0.00028 0.16104 22 A7 0.01972 0.10010 -0.00057 0.16426 23 A8 0.14366 0.01535 0.00025 0.16511 24 A9 0.01291 0.11259 -0.00056 0.21946 25 A10 -0.17838 -0.20147 -0.00108 0.21976 26 A11 -0.01418 -0.08149 -0.00232 0.22252 27 A12 0.00939 0.04298 0.00453 0.22529 28 A13 0.03060 0.09785 0.00091 0.25489 29 A14 -0.12792 -0.16258 -0.00027 0.27550 30 A15 -0.11677 -0.14194 -0.00011 0.34006 31 A16 0.22532 0.07088 0.00089 0.35901 32 A17 -0.10048 0.04889 0.00000 0.36440 33 A18 0.08158 0.08014 0.00044 0.36472 34 A19 0.01819 0.01240 0.00006 0.36682 35 A20 0.04212 0.03130 -0.00027 0.36717 36 A21 -0.06154 -0.04499 -0.00065 0.36749 37 A22 -0.05907 -0.03932 0.00105 0.36771 38 A23 -0.00423 -0.00771 0.00013 0.36850 39 A24 0.06840 0.04596 0.00047 0.39406 40 D1 0.03599 0.10988 0.00115 0.56904 41 D2 -0.03860 0.02180 -0.00057 0.58427 42 D3 0.12609 -0.00759 -0.00161 0.84080 43 D4 0.05150 -0.09566 0.000001000.00000 44 D5 -0.07465 -0.06011 0.000001000.00000 45 D6 0.03785 0.12044 0.000001000.00000 46 D7 -0.06906 -0.00825 0.000001000.00000 47 D8 -0.00089 0.02517 0.000001000.00000 48 D9 0.11161 0.20572 0.000001000.00000 49 D10 0.00470 0.07703 0.000001000.00000 50 D11 -0.19039 0.26818 0.000001000.00000 51 D12 0.02534 0.30666 0.000001000.00000 52 D13 -0.00514 0.24378 0.000001000.00000 53 D14 -0.12230 0.20854 0.000001000.00000 54 D15 0.09343 0.24702 0.000001000.00000 55 D16 0.06296 0.18414 0.000001000.00000 56 D17 -0.21008 0.11445 0.000001000.00000 57 D18 0.00565 0.15293 0.000001000.00000 58 D19 -0.02483 0.09005 0.000001000.00000 59 D20 0.11674 -0.09275 0.000001000.00000 60 D21 0.04286 -0.17016 0.000001000.00000 61 D22 0.09550 -0.00316 0.000001000.00000 62 D23 0.02162 -0.08057 0.000001000.00000 63 D24 -0.07946 -0.17594 0.000001000.00000 64 D25 -0.15334 -0.25334 0.000001000.00000 65 D26 -0.07885 -0.06698 0.000001000.00000 66 D27 0.01517 -0.08429 0.000001000.00000 67 D28 -0.00349 0.01233 0.000001000.00000 68 D29 0.09053 -0.00498 0.000001000.00000 RFO step: Lambda0=1.014346931D-03 Lambda=-2.39692632D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10973142 RMS(Int)= 0.01595862 Iteration 2 RMS(Cart)= 0.02783906 RMS(Int)= 0.00055913 Iteration 3 RMS(Cart)= 0.00058952 RMS(Int)= 0.00036243 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00036243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49164 -0.00205 0.00000 -0.00480 -0.00480 2.48684 R2 2.02531 0.00104 0.00000 0.00130 0.00130 2.02661 R3 2.03331 -0.00069 0.00000 -0.00295 -0.00295 2.03036 R4 2.83161 0.00481 0.00000 0.00877 0.00877 2.84038 R5 2.02904 0.00017 0.00000 -0.00039 -0.00039 2.02865 R6 2.97468 -0.00558 0.00000 -0.00331 -0.00331 2.97137 R7 2.05549 0.00035 0.00000 0.00130 0.00130 2.05679 R8 2.05015 -0.00073 0.00000 -0.00270 -0.00270 2.04745 R9 2.83214 0.00523 0.00000 0.02081 0.02081 2.85295 R10 2.04714 0.00023 0.00000 0.00008 0.00008 2.04722 R11 2.05358 -0.00074 0.00000 -0.00310 -0.00310 2.05048 R12 2.49121 -0.00175 0.00000 -0.00363 -0.00363 2.48758 R13 2.03563 0.00007 0.00000 0.00024 0.00024 2.03587 R14 2.03082 -0.00016 0.00000 -0.00043 -0.00043 2.03039 R15 2.02156 0.00271 0.00000 0.00445 0.00445 2.02601 A1 2.13064 -0.00096 0.00000 -0.00001 -0.00038 2.13026 A2 2.11853 0.00157 0.00000 0.00209 0.00172 2.12025 A3 2.03373 -0.00058 0.00000 -0.00095 -0.00132 2.03241 A4 2.17122 0.00016 0.00000 0.00260 0.00260 2.17382 A5 2.08903 -0.00003 0.00000 -0.00186 -0.00186 2.08717 A6 2.02251 -0.00011 0.00000 -0.00069 -0.00069 2.02182 A7 1.98987 -0.00167 0.00000 -0.00612 -0.00618 1.98369 A8 1.90436 0.00067 0.00000 0.01215 0.01217 1.91653 A9 1.93078 -0.00102 0.00000 -0.01093 -0.01099 1.91979 A10 1.86873 0.00200 0.00000 0.00654 0.00654 1.87527 A11 1.88997 0.00067 0.00000 -0.00250 -0.00260 1.88737 A12 1.87593 -0.00053 0.00000 0.00180 0.00184 1.87776 A13 1.97424 -0.00002 0.00000 0.00638 0.00635 1.98059 A14 1.88809 0.00173 0.00000 0.00099 0.00092 1.88901 A15 1.86880 0.00029 0.00000 -0.00818 -0.00818 1.86062 A16 1.93292 -0.00076 0.00000 0.00777 0.00773 1.94065 A17 1.90577 -0.00055 0.00000 -0.00650 -0.00648 1.89929 A18 1.89133 -0.00067 0.00000 -0.00120 -0.00120 1.89013 A19 2.17774 0.00072 0.00000 0.00444 0.00436 2.18210 A20 2.01955 -0.00033 0.00000 0.00179 0.00171 2.02126 A21 2.08573 -0.00037 0.00000 -0.00584 -0.00591 2.07982 A22 2.12039 0.00048 0.00000 0.00243 0.00075 2.12114 A23 2.12428 0.00040 0.00000 0.00449 0.00281 2.12709 A24 2.03660 -0.00068 0.00000 -0.00071 -0.00239 2.03421 D1 -3.12207 0.00030 0.00000 0.02763 0.02763 -3.09445 D2 -0.01299 0.00091 0.00000 0.02928 0.02927 0.01629 D3 0.04603 -0.00093 0.00000 -0.02463 -0.02462 0.02141 D4 -3.12807 -0.00031 0.00000 -0.02298 -0.02298 3.13214 D5 -2.31781 0.00172 0.00000 0.25930 0.25927 -2.05854 D6 1.87737 -0.00022 0.00000 0.24633 0.24631 2.12369 D7 -0.18287 0.00061 0.00000 0.24320 0.24324 0.06038 D8 0.85517 0.00113 0.00000 0.25773 0.25770 1.11287 D9 -1.23283 -0.00082 0.00000 0.24477 0.24475 -0.98809 D10 2.99011 0.00002 0.00000 0.24163 0.24168 -3.05140 D11 -0.85595 -0.00240 0.00000 -0.02514 -0.02513 -0.88108 D12 1.29195 -0.00214 0.00000 -0.01023 -0.01022 1.28173 D13 -2.95616 -0.00189 0.00000 -0.01540 -0.01539 -2.97155 D14 1.25206 -0.00118 0.00000 -0.00906 -0.00906 1.24299 D15 -2.88324 -0.00092 0.00000 0.00585 0.00585 -2.87739 D16 -0.84816 -0.00068 0.00000 0.00068 0.00068 -0.84747 D17 -3.01312 -0.00043 0.00000 -0.00485 -0.00486 -3.01798 D18 -0.86523 -0.00017 0.00000 0.01006 0.01005 -0.85518 D19 1.16985 0.00007 0.00000 0.00489 0.00489 1.17474 D20 1.94066 0.00065 0.00000 -0.06561 -0.06561 1.87505 D21 -1.22068 0.00135 0.00000 -0.04254 -0.04250 -1.26317 D22 -0.18222 -0.00101 0.00000 -0.07712 -0.07717 -0.25938 D23 2.93963 -0.00032 0.00000 -0.05404 -0.05405 2.88558 D24 -2.26351 0.00062 0.00000 -0.07630 -0.07631 -2.33982 D25 0.85833 0.00132 0.00000 -0.05322 -0.05319 0.80514 D26 0.01312 -0.00087 0.00000 -0.03662 -0.03662 -0.02350 D27 3.08603 0.00270 0.00000 0.07473 0.07467 -3.12248 D28 -3.10803 -0.00159 0.00000 -0.06060 -0.06054 3.11461 D29 -0.03512 0.00197 0.00000 0.05076 0.05076 0.01564 Item Value Threshold Converged? Maximum Force 0.005582 0.000450 NO RMS Force 0.001543 0.000300 NO Maximum Displacement 0.462193 0.001800 NO RMS Displacement 0.134252 0.001200 NO Predicted change in Energy=-1.167014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691044 0.844246 2.281359 2 6 0 -0.097710 0.344435 1.354078 3 6 0 0.057400 -1.022843 0.749350 4 6 0 0.337486 -1.000417 -0.797723 5 6 0 -0.636356 -0.146109 -1.572989 6 6 0 -0.354399 1.021281 -2.112005 7 1 0 0.518333 1.809412 2.715799 8 1 0 -0.934480 0.918700 1.004111 9 1 0 -1.631954 -0.544846 -1.675194 10 1 0 0.618687 1.465821 -2.012497 11 1 0 -1.091582 1.594527 -2.638677 12 1 0 1.531816 0.292636 2.659788 13 1 0 -0.850594 -1.601585 0.908205 14 1 0 0.871015 -1.551206 1.231801 15 1 0 1.357589 -0.670295 -0.952746 16 1 0 0.255169 -2.025897 -1.142661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315977 0.000000 3 C 2.496914 1.503065 0.000000 4 C 3.606734 2.574543 1.572382 0.000000 5 C 4.195091 3.016371 2.577444 1.509718 0.000000 6 C 4.519507 3.540867 3.540532 2.508646 1.316372 7 H 1.072433 2.092833 3.478656 4.502520 4.852945 8 H 2.068631 1.073518 2.195066 2.923613 2.804307 9 H 4.793768 3.510159 2.993461 2.203677 1.077336 10 H 4.339216 3.620022 3.759826 2.763527 2.089645 11 H 5.286533 4.300302 4.432776 3.487848 2.091108 12 H 1.074420 2.088760 2.748484 3.879793 4.775968 13 H 3.200670 2.133690 1.088407 2.164053 2.884551 14 H 2.621479 2.132332 1.083466 2.169560 3.480419 15 H 3.632844 2.910157 2.170694 1.083340 2.152972 16 H 4.489056 3.460738 2.150567 1.085065 2.124524 6 7 8 9 10 6 C 0.000000 7 H 4.968954 0.000000 8 H 3.171308 2.415349 0.000000 9 H 2.067777 5.426517 3.131631 0.000000 10 H 1.074437 4.741826 3.436800 3.036764 0.000000 11 H 1.072116 5.595392 3.708278 2.407742 1.825838 12 H 5.182541 1.825074 3.035760 5.431656 4.903103 13 H 4.030794 4.095883 2.523504 2.898478 4.483109 14 H 4.393218 3.690582 3.067913 3.965884 4.437522 15 H 2.671369 4.506831 3.407019 3.078155 2.496405 16 H 3.255225 5.446702 3.833347 2.457302 3.616746 11 12 13 14 15 11 H 0.000000 12 H 6.053996 0.000000 13 H 4.780542 3.511694 0.000000 14 H 5.359853 2.423956 1.752481 0.000000 15 H 3.737676 3.742726 3.034224 2.405204 0.000000 16 H 4.142375 4.632931 2.368291 2.498534 1.757571 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 2.408091 0.764063 -0.211465 2 6 0 1.316278 0.336297 0.385826 3 6 0 0.721445 -1.031125 0.197320 4 6 0 -0.725042 -1.010484 -0.418825 5 6 0 -1.670450 -0.076070 0.296941 6 6 0 -2.100687 1.073546 -0.178574 7 1 0 2.821473 1.733971 -0.015233 8 1 0 0.807684 0.975918 1.081999 9 1 0 -2.000212 -0.397833 1.270788 10 1 0 -1.777187 1.442700 -1.134339 11 1 0 -2.759755 1.706895 0.381724 12 1 0 2.945969 0.146377 -0.906829 13 1 0 0.660340 -1.542183 1.156338 14 1 0 1.355464 -1.624893 -0.450258 15 1 0 -0.642703 -0.755771 -1.468571 16 1 0 -1.108887 -2.022548 -0.342958 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2033121 2.0979052 1.7314198 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 218.2596550579 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= 9.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.017969 0.002629 0.001592 Ang= -2.09 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=4723014. 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) = -231.690343670 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0018 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 0.000367736 -0.002150315 0.000730161 2 6 -0.001285283 0.001191073 0.002011787 3 6 -0.002557776 -0.002816580 -0.009077412 4 6 -0.000058571 -0.000353247 0.008005074 5 6 -0.000873685 -0.000723295 -0.000052483 6 6 0.001096031 0.000593638 0.003710450 7 1 0.000680586 0.001186497 -0.000957716 8 1 0.000032534 0.000546591 -0.001066903 9 1 0.000292884 -0.000672569 0.000783064 10 1 0.000391032 -0.000349654 -0.001724326 11 1 -0.000330308 0.000097993 -0.001316408 12 1 0.000643760 0.000449554 0.000585209 13 1 0.000219115 0.001962049 0.001637228 14 1 -0.000112962 -0.000794588 0.000308430 15 1 -0.001131811 0.002129139 -0.001857408 16 1 0.002626717 -0.000296287 -0.001718748 ------------------------------------------------------------------- Cartesian Forces: Max 0.009077412 RMS 0.002179758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005370871 RMS 0.001271221 Search for a saddle point. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07368 0.00051 0.01264 0.01635 0.01856 Eigenvalues --- 0.02891 0.03070 0.03573 0.04169 0.04691 Eigenvalues --- 0.05139 0.05476 0.06264 0.07134 0.09303 Eigenvalues --- 0.12963 0.13038 0.14408 0.16023 0.16046 Eigenvalues --- 0.16111 0.16426 0.16515 0.21948 0.21981 Eigenvalues --- 0.22256 0.22531 0.25506 0.27567 0.34006 Eigenvalues --- 0.35908 0.36440 0.36473 0.36682 0.36717 Eigenvalues --- 0.36749 0.36778 0.36851 0.39406 0.56971 Eigenvalues --- 0.58444 0.840831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D12 D11 D13 D15 1 0.35388 0.31407 0.27946 0.25350 0.25148 D25 D14 A10 D16 R9 1 -0.24733 0.21687 -0.20350 0.19091 -0.16668 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25404 0.03190 -0.00750 -0.07368 2 R2 -0.14148 -0.03370 0.00028 0.00051 3 R3 0.30247 0.00569 -0.00012 0.01264 4 R4 -0.27025 -0.16365 0.00031 0.01635 5 R5 0.00021 -0.00003 0.00018 0.01856 6 R6 0.21447 0.35388 0.00143 0.02891 7 R7 0.09450 0.00319 0.00019 0.03070 8 R8 0.00008 -0.01133 -0.00037 0.03573 9 R9 -0.27065 -0.16668 0.00333 0.04169 10 R10 -0.02989 -0.00803 0.00079 0.04691 11 R11 0.10420 -0.00604 -0.00171 0.05139 12 R12 0.25402 0.02650 -0.00071 0.05476 13 R13 -0.00002 0.00087 0.00018 0.06264 14 R14 0.00001 0.00197 0.00040 0.07134 15 R15 -0.26284 -0.06532 -0.00074 0.09303 16 A1 0.19620 0.06001 0.00037 0.12963 17 A2 -0.20852 -0.10678 0.00130 0.13038 18 A3 0.01423 0.04445 0.00116 0.14408 19 A4 0.01811 0.02308 0.00012 0.16023 20 A5 -0.06179 -0.01861 -0.00036 0.16046 21 A6 0.04183 -0.00665 0.00112 0.16111 22 A7 0.02018 0.10173 -0.00009 0.16426 23 A8 0.14330 0.01311 -0.00089 0.16515 24 A9 0.01320 0.11650 0.00009 0.21948 25 A10 -0.17872 -0.20350 0.00033 0.21981 26 A11 -0.01359 -0.08044 0.00081 0.22256 27 A12 0.00958 0.04298 -0.00058 0.22531 28 A13 0.02990 0.09728 -0.00212 0.25506 29 A14 -0.12936 -0.16295 0.00218 0.27567 30 A15 -0.11703 -0.14176 -0.00002 0.34006 31 A16 0.22506 0.06898 0.00137 0.35908 32 A17 -0.10004 0.05118 -0.00033 0.36440 33 A18 0.08146 0.08006 0.00073 0.36473 34 A19 0.01854 0.01205 0.00008 0.36682 35 A20 0.04257 0.03111 -0.00004 0.36717 36 A21 -0.06089 -0.04292 0.00002 0.36749 37 A22 -0.06185 -0.03833 -0.00124 0.36778 38 A23 -0.00706 -0.00752 -0.00046 0.36851 39 A24 0.06574 0.04722 0.00009 0.39406 40 D1 0.03513 0.10550 -0.00336 0.56971 41 D2 -0.03956 0.01671 0.00188 0.58444 42 D3 0.12693 -0.00582 0.00075 0.84083 43 D4 0.05224 -0.09460 0.000001000.00000 44 D5 -0.08296 -0.11587 0.000001000.00000 45 D6 0.02974 0.06724 0.000001000.00000 46 D7 -0.07683 -0.06368 0.000001000.00000 47 D8 -0.00914 -0.02987 0.000001000.00000 48 D9 0.10356 0.15324 0.000001000.00000 49 D10 -0.00301 0.02233 0.000001000.00000 50 D11 -0.18862 0.27946 0.000001000.00000 51 D12 0.02590 0.31407 0.000001000.00000 52 D13 -0.00366 0.25350 0.000001000.00000 53 D14 -0.12107 0.21687 0.000001000.00000 54 D15 0.09344 0.25148 0.000001000.00000 55 D16 0.06388 0.19091 0.000001000.00000 56 D17 -0.20907 0.12114 0.000001000.00000 57 D18 0.00544 0.15575 0.000001000.00000 58 D19 -0.02412 0.09518 0.000001000.00000 59 D20 0.11941 -0.07939 0.000001000.00000 60 D21 0.04517 -0.16472 0.000001000.00000 61 D22 0.09665 0.01103 0.000001000.00000 62 D23 0.02240 -0.07430 0.000001000.00000 63 D24 -0.07691 -0.16200 0.000001000.00000 64 D25 -0.15115 -0.24733 0.000001000.00000 65 D26 -0.07801 -0.06089 0.000001000.00000 66 D27 0.01250 -0.10173 0.000001000.00000 67 D28 -0.00128 0.02721 0.000001000.00000 68 D29 0.08922 -0.01363 0.000001000.00000 RFO step: Lambda0=7.549956550D-04 Lambda=-6.13245253D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06228892 RMS(Int)= 0.00182626 Iteration 2 RMS(Cart)= 0.00292807 RMS(Int)= 0.00018124 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00018122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48684 0.00107 0.00000 0.00565 0.00565 2.49249 R2 2.02661 0.00057 0.00000 -0.00179 -0.00179 2.02481 R3 2.03036 0.00048 0.00000 0.00091 0.00091 2.03127 R4 2.84038 0.00159 0.00000 -0.01082 -0.01082 2.82956 R5 2.02865 0.00061 0.00000 0.00185 0.00185 2.03051 R6 2.97137 -0.00537 0.00000 0.01789 0.01789 2.98926 R7 2.05679 -0.00099 0.00000 -0.00260 -0.00260 2.05419 R8 2.04745 0.00044 0.00000 0.00015 0.00015 2.04760 R9 2.85295 -0.00169 0.00000 -0.02244 -0.02244 2.83052 R10 2.04722 -0.00015 0.00000 -0.00160 -0.00160 2.04562 R11 2.05048 0.00063 0.00000 0.00143 0.00143 2.05191 R12 2.48758 0.00028 0.00000 0.00322 0.00322 2.49080 R13 2.03587 -0.00010 0.00000 -0.00042 -0.00042 2.03545 R14 2.03039 0.00005 0.00000 0.00027 0.00027 2.03066 R15 2.02601 0.00093 0.00000 -0.00440 -0.00440 2.02161 A1 2.13026 -0.00075 0.00000 0.00413 0.00412 2.13438 A2 2.12025 0.00125 0.00000 -0.00487 -0.00489 2.11536 A3 2.03241 -0.00047 0.00000 0.00097 0.00095 2.03336 A4 2.17382 -0.00068 0.00000 -0.00023 -0.00027 2.17355 A5 2.08717 0.00058 0.00000 0.00112 0.00109 2.08826 A6 2.02182 0.00013 0.00000 -0.00049 -0.00053 2.02129 A7 1.98369 -0.00240 0.00000 -0.00234 -0.00236 1.98134 A8 1.91653 -0.00011 0.00000 -0.00247 -0.00251 1.91401 A9 1.91979 0.00016 0.00000 0.01242 0.01241 1.93220 A10 1.87527 0.00237 0.00000 -0.00752 -0.00755 1.86772 A11 1.88737 0.00060 0.00000 -0.00574 -0.00574 1.88163 A12 1.87776 -0.00050 0.00000 0.00566 0.00562 1.88339 A13 1.98059 -0.00304 0.00000 -0.00293 -0.00297 1.97762 A14 1.88901 0.00253 0.00000 -0.00548 -0.00554 1.88347 A15 1.86062 0.00192 0.00000 0.00177 0.00177 1.86240 A16 1.94065 -0.00076 0.00000 -0.00825 -0.00830 1.93235 A17 1.89929 0.00050 0.00000 0.00801 0.00802 1.90731 A18 1.89013 -0.00099 0.00000 0.00787 0.00789 1.89802 A19 2.18210 -0.00084 0.00000 -0.00337 -0.00362 2.17848 A20 2.02126 -0.00063 0.00000 -0.00070 -0.00095 2.02032 A21 2.07982 0.00147 0.00000 0.00419 0.00394 2.08375 A22 2.12114 0.00070 0.00000 0.00097 0.00015 2.12130 A23 2.12709 -0.00023 0.00000 -0.00142 -0.00224 2.12485 A24 2.03421 -0.00039 0.00000 0.00314 0.00232 2.03653 D1 -3.09445 -0.00190 0.00000 -0.03108 -0.03108 -3.12553 D2 0.01629 -0.00079 0.00000 -0.01495 -0.01494 0.00134 D3 0.02141 -0.00043 0.00000 -0.02000 -0.02001 0.00140 D4 3.13214 0.00068 0.00000 -0.00387 -0.00387 3.12827 D5 -2.05854 0.00114 0.00000 0.09705 0.09705 -1.96149 D6 2.12369 -0.00020 0.00000 0.11006 0.11006 2.23375 D7 0.06038 0.00037 0.00000 0.09713 0.09712 0.15749 D8 1.11287 0.00006 0.00000 0.08143 0.08144 1.19431 D9 -0.98809 -0.00129 0.00000 0.09444 0.09445 -0.89364 D10 -3.05140 -0.00071 0.00000 0.08151 0.08151 -2.96989 D11 -0.88108 -0.00086 0.00000 0.03636 0.03634 -0.84474 D12 1.28173 -0.00206 0.00000 0.01961 0.01961 1.30134 D13 -2.97155 -0.00097 0.00000 0.02696 0.02695 -2.94460 D14 1.24299 -0.00086 0.00000 0.02640 0.02639 1.26938 D15 -2.87739 -0.00205 0.00000 0.00965 0.00967 -2.86772 D16 -0.84747 -0.00096 0.00000 0.01700 0.01700 -0.83048 D17 -3.01798 0.00009 0.00000 0.02621 0.02621 -2.99178 D18 -0.85518 -0.00110 0.00000 0.00946 0.00948 -0.84569 D19 1.17474 -0.00001 0.00000 0.01681 0.01682 1.19155 D20 1.87505 0.00040 0.00000 -0.02560 -0.02561 1.84943 D21 -1.26317 0.00030 0.00000 -0.06793 -0.06789 -1.33107 D22 -0.25938 -0.00011 0.00000 -0.00999 -0.01004 -0.26942 D23 2.88558 -0.00021 0.00000 -0.05232 -0.05232 2.83326 D24 -2.33982 0.00125 0.00000 -0.01976 -0.01978 -2.35960 D25 0.80514 0.00116 0.00000 -0.06209 -0.06206 0.74308 D26 -0.02350 0.00145 0.00000 0.02263 0.02258 -0.00092 D27 -3.12248 -0.00091 0.00000 -0.05532 -0.05534 3.10536 D28 3.11461 0.00154 0.00000 0.06626 0.06628 -3.10229 D29 0.01564 -0.00082 0.00000 -0.01169 -0.01165 0.00399 Item Value Threshold Converged? Maximum Force 0.005371 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.226528 0.001800 NO RMS Displacement 0.063057 0.001200 NO Predicted change in Energy= 5.263094D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697925 0.871814 2.220682 2 6 0 -0.139255 0.315791 1.366489 3 6 0 0.041631 -1.042348 0.762528 4 6 0 0.325870 -1.008687 -0.793210 5 6 0 -0.626953 -0.136142 -1.551058 6 6 0 -0.329055 1.046173 -2.051763 7 1 0 0.525461 1.841664 2.642260 8 1 0 -1.028376 0.843351 1.073758 9 1 0 -1.609725 -0.546274 -1.712707 10 1 0 0.651327 1.472259 -1.942123 11 1 0 -1.039862 1.614707 -2.613875 12 1 0 1.588462 0.361470 2.539914 13 1 0 -0.860737 -1.630660 0.908309 14 1 0 0.861868 -1.566944 1.238005 15 1 0 1.346256 -0.677646 -0.938184 16 1 0 0.236629 -2.030666 -1.149025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318969 0.000000 3 C 2.494184 1.497341 0.000000 4 C 3.571870 2.575826 1.581848 0.000000 5 C 4.122778 2.992352 2.573109 1.497845 0.000000 6 C 4.397599 3.500561 3.524140 2.497065 1.318074 7 H 1.071486 2.097077 3.476351 4.468422 4.777415 8 H 2.072766 1.074498 2.190351 2.957971 2.830230 9 H 4.775748 3.519500 3.016596 2.192220 1.077116 10 H 4.206145 3.592959 3.743009 2.753365 2.091384 11 H 5.190832 4.282706 4.430538 3.473074 2.089390 12 H 1.074903 2.089024 2.742717 3.818532 4.678860 13 H 3.227093 2.125826 1.087029 2.165654 2.887339 14 H 2.634401 2.136222 1.083544 2.173656 3.470253 15 H 3.577652 2.916364 2.174276 1.082494 2.135977 16 H 4.471254 3.460486 2.160748 1.085822 2.120525 6 7 8 9 10 6 C 0.000000 7 H 4.837030 0.000000 8 H 3.209216 2.423064 0.000000 9 H 2.071464 5.406201 3.167556 0.000000 10 H 1.074579 4.600965 3.508912 3.039649 0.000000 11 H 1.069788 5.488962 3.767461 2.409708 1.825284 12 H 5.022867 1.825218 3.038036 5.397887 4.711765 13 H 4.026183 4.121307 2.485197 2.933701 4.476540 14 H 4.366836 3.701852 3.067493 3.982115 4.403896 15 H 2.649204 4.454235 3.464133 3.058589 2.472431 16 H 3.256052 5.426989 3.847204 2.435196 3.615448 11 12 13 14 15 11 H 0.000000 12 H 5.919479 0.000000 13 H 4.792732 3.553772 0.000000 14 H 5.345696 2.437557 1.755029 0.000000 15 H 3.708960 3.638075 3.031269 2.400267 0.000000 16 H 4.130855 4.599787 2.365765 2.510752 1.762495 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 2.346745 0.793107 -0.226735 2 6 0 1.315304 0.298410 0.429833 3 6 0 0.724630 -1.055865 0.186782 4 6 0 -0.730897 -1.008206 -0.430806 5 6 0 -1.650766 -0.072265 0.291272 6 6 0 -2.039571 1.101739 -0.164647 7 1 0 2.749693 1.762678 -0.013085 8 1 0 0.852807 0.877817 1.207605 9 1 0 -2.033603 -0.426546 1.233663 10 1 0 -1.707526 1.473049 -1.116800 11 1 0 -2.725086 1.717636 0.378663 12 1 0 2.835923 0.230315 -1.000937 13 1 0 0.653886 -1.598070 1.126272 14 1 0 1.350620 -1.632080 -0.484173 15 1 0 -0.641475 -0.729145 -1.472882 16 1 0 -1.127913 -2.017162 -0.372527 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0111768 2.1665036 1.7718181 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 218.8595271761 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= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009920 -0.000848 0.001420 Ang= -1.15 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=4723054. 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) = -231.689663720 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0018 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 -0.001152567 -0.004564072 -0.002293038 2 6 0.001747681 0.006072715 0.004985648 3 6 -0.002599756 -0.006545395 -0.013281846 4 6 0.002591590 -0.001513554 0.015020603 5 6 -0.003041738 0.002420329 -0.006646799 6 6 0.002171221 -0.004798597 0.000157284 7 1 -0.000316234 0.001285673 -0.000199143 8 1 0.000876263 0.000592979 -0.000914656 9 1 -0.000856875 0.001065638 0.002075545 10 1 -0.000569486 0.000725850 0.000577715 11 1 -0.001972133 0.002334942 -0.000252472 12 1 0.000583311 0.000877190 0.000406113 13 1 0.000106372 0.000663285 0.002184003 14 1 -0.000451465 -0.000146339 0.000875549 15 1 -0.000003677 0.000987561 -0.001429477 16 1 0.002887494 0.000541796 -0.001265030 ------------------------------------------------------------------- Cartesian Forces: Max 0.015020603 RMS 0.003767044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007847088 RMS 0.001729195 Search for a saddle point. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05796 -0.00157 0.01292 0.01722 0.02027 Eigenvalues --- 0.02887 0.03090 0.03598 0.04576 0.04717 Eigenvalues --- 0.05203 0.05497 0.06268 0.07147 0.09258 Eigenvalues --- 0.12936 0.13049 0.14459 0.16023 0.16050 Eigenvalues --- 0.16109 0.16444 0.16519 0.21954 0.22011 Eigenvalues --- 0.22297 0.22951 0.25510 0.27605 0.34007 Eigenvalues --- 0.35914 0.36441 0.36473 0.36687 0.36717 Eigenvalues --- 0.36750 0.36780 0.36851 0.39432 0.57058 Eigenvalues --- 0.58455 0.841381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D12 D5 D15 D11 1 0.31758 0.30594 -0.29802 0.25520 0.24823 D7 D13 D14 A10 D8 1 -0.24448 0.23446 0.19749 -0.19164 -0.18768 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25384 0.02489 -0.00924 -0.05796 2 R2 -0.14141 -0.02941 -0.00187 -0.00157 3 R3 0.30241 0.00546 0.00048 0.01292 4 R4 -0.26988 -0.14312 0.00048 0.01722 5 R5 0.00015 -0.00107 0.00205 0.02027 6 R6 0.21389 0.31758 0.00336 0.02887 7 R7 0.09457 0.00411 -0.00145 0.03090 8 R8 0.00007 -0.01061 -0.00191 0.03598 9 R9 -0.26991 -0.14059 -0.00294 0.04576 10 R10 -0.02984 -0.00582 0.00063 0.04717 11 R11 0.10415 -0.00682 -0.00336 0.05203 12 R12 0.25389 0.02202 -0.00191 0.05497 13 R13 -0.00001 0.00127 -0.00068 0.06268 14 R14 0.00000 0.00163 0.00078 0.07147 15 R15 -0.26268 -0.05598 0.00036 0.09258 16 A1 0.19578 0.05116 0.00039 0.12936 17 A2 -0.20862 -0.09549 -0.00077 0.13049 18 A3 0.01393 0.04284 0.00270 0.14459 19 A4 0.01844 0.02208 -0.00005 0.16023 20 A5 -0.06151 -0.01763 0.00040 0.16050 21 A6 0.04219 -0.00579 -0.00019 0.16109 22 A7 0.02049 0.10440 -0.00128 0.16444 23 A8 0.14270 0.01384 0.00026 0.16519 24 A9 0.01254 0.10274 -0.00039 0.21954 25 A10 -0.17845 -0.19164 0.00118 0.22011 26 A11 -0.01360 -0.07423 -0.00089 0.22297 27 A12 0.00783 0.03236 0.00622 0.22951 28 A13 0.03065 0.09869 0.00032 0.25510 29 A14 -0.12792 -0.14774 0.00140 0.27605 30 A15 -0.11659 -0.14433 -0.00019 0.34007 31 A16 0.22539 0.07757 0.00136 0.35914 32 A17 -0.10060 0.04180 0.00016 0.36441 33 A18 0.08042 0.06555 0.00011 0.36473 34 A19 0.01777 0.01471 0.00077 0.36687 35 A20 0.04168 0.02913 0.00000 0.36717 36 A21 -0.06184 -0.04470 -0.00036 0.36750 37 A22 -0.05991 -0.03653 0.00028 0.36780 38 A23 -0.00506 -0.00544 -0.00016 0.36851 39 A24 0.06759 0.04353 0.00169 0.39432 40 D1 0.03641 0.14752 -0.00174 0.57058 41 D2 -0.03936 0.03333 -0.00021 0.58455 42 D3 0.12784 0.02207 -0.00240 0.84138 43 D4 0.05207 -0.09212 0.000001000.00000 44 D5 -0.08623 -0.29802 0.000001000.00000 45 D6 0.02718 -0.13236 0.000001000.00000 46 D7 -0.08011 -0.24448 0.000001000.00000 47 D8 -0.01229 -0.18768 0.000001000.00000 48 D9 0.10111 -0.02202 0.000001000.00000 49 D10 -0.00617 -0.13414 0.000001000.00000 50 D11 -0.18966 0.24823 0.000001000.00000 51 D12 0.02573 0.30594 0.000001000.00000 52 D13 -0.00434 0.23446 0.000001000.00000 53 D14 -0.12162 0.19749 0.000001000.00000 54 D15 0.09378 0.25520 0.000001000.00000 55 D16 0.06371 0.18371 0.000001000.00000 56 D17 -0.20943 0.10145 0.000001000.00000 57 D18 0.00596 0.15916 0.000001000.00000 58 D19 -0.02410 0.08767 0.000001000.00000 59 D20 0.11999 -0.03913 0.000001000.00000 60 D21 0.04623 -0.06635 0.000001000.00000 61 D22 0.09855 0.02586 0.000001000.00000 62 D23 0.02479 -0.00136 0.000001000.00000 63 D24 -0.07642 -0.12973 0.000001000.00000 64 D25 -0.15019 -0.15695 0.000001000.00000 65 D26 -0.07809 -0.08723 0.000001000.00000 66 D27 0.01491 -0.03177 0.000001000.00000 67 D28 -0.00405 -0.06068 0.000001000.00000 68 D29 0.08895 -0.00521 0.000001000.00000 RFO step: Lambda0=1.438644985D-03 Lambda=-3.37723732D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14317710 RMS(Int)= 0.02905237 Iteration 2 RMS(Cart)= 0.04920877 RMS(Int)= 0.00136879 Iteration 3 RMS(Cart)= 0.00221501 RMS(Int)= 0.00001768 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00001760 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49249 -0.00293 0.00000 0.00270 0.00270 2.49519 R2 2.02481 0.00114 0.00000 -0.00056 -0.00056 2.02425 R3 2.03127 0.00019 0.00000 0.00061 0.00061 2.03188 R4 2.82956 0.00446 0.00000 -0.00265 -0.00265 2.82691 R5 2.03051 -0.00018 0.00000 0.00009 0.00009 2.03060 R6 2.98926 -0.00785 0.00000 -0.00959 -0.00959 2.97967 R7 2.05419 -0.00015 0.00000 0.00239 0.00239 2.05658 R8 2.04760 0.00011 0.00000 0.00065 0.00065 2.04825 R9 2.83052 0.00580 0.00000 -0.00954 -0.00954 2.82098 R10 2.04562 0.00049 0.00000 0.00013 0.00013 2.04575 R11 2.05191 -0.00033 0.00000 0.00156 0.00156 2.05347 R12 2.49080 -0.00183 0.00000 0.00177 0.00177 2.49257 R13 2.03545 0.00006 0.00000 0.00016 0.00016 2.03562 R14 2.03066 -0.00017 0.00000 0.00046 0.00046 2.03111 R15 2.02161 0.00268 0.00000 -0.00187 -0.00187 2.01973 A1 2.13438 -0.00134 0.00000 -0.00018 -0.00018 2.13419 A2 2.11536 0.00175 0.00000 0.00059 0.00058 2.11594 A3 2.03336 -0.00040 0.00000 -0.00051 -0.00052 2.03285 A4 2.17355 -0.00056 0.00000 0.00009 0.00002 2.17357 A5 2.08826 0.00013 0.00000 0.00070 0.00064 2.08889 A6 2.02129 0.00044 0.00000 -0.00105 -0.00111 2.02018 A7 1.98134 -0.00302 0.00000 0.00481 0.00481 1.98614 A8 1.91401 0.00071 0.00000 -0.00462 -0.00463 1.90938 A9 1.93220 -0.00063 0.00000 -0.00118 -0.00119 1.93101 A10 1.86772 0.00253 0.00000 0.00289 0.00290 1.87061 A11 1.88163 0.00148 0.00000 -0.00053 -0.00053 1.88110 A12 1.88339 -0.00090 0.00000 -0.00145 -0.00146 1.88193 A13 1.97762 -0.00176 0.00000 -0.00915 -0.00915 1.96847 A14 1.88347 0.00175 0.00000 0.00876 0.00876 1.89223 A15 1.86240 0.00130 0.00000 0.00225 0.00222 1.86462 A16 1.93235 -0.00002 0.00000 -0.00012 -0.00009 1.93225 A17 1.90731 -0.00006 0.00000 -0.00132 -0.00132 1.90599 A18 1.89802 -0.00116 0.00000 -0.00002 -0.00004 1.89799 A19 2.17848 0.00013 0.00000 0.00060 0.00060 2.17908 A20 2.02032 0.00004 0.00000 -0.00412 -0.00412 2.01619 A21 2.08375 -0.00012 0.00000 0.00366 0.00366 2.08741 A22 2.12130 0.00038 0.00000 0.00039 0.00035 2.12165 A23 2.12485 0.00023 0.00000 0.00031 0.00028 2.12513 A24 2.03653 -0.00056 0.00000 -0.00022 -0.00026 2.03627 D1 -3.12553 -0.00084 0.00000 0.03507 0.03508 -3.09046 D2 0.00134 -0.00008 0.00000 0.01295 0.01295 0.01429 D3 0.00140 -0.00008 0.00000 0.02722 0.02723 0.02863 D4 3.12827 0.00068 0.00000 0.00511 0.00510 3.13338 D5 -1.96149 0.00090 0.00000 -0.30074 -0.30074 -2.26223 D6 2.23375 -0.00083 0.00000 -0.30434 -0.30432 1.92942 D7 0.15749 0.00022 0.00000 -0.29890 -0.29890 -0.14141 D8 1.19431 0.00018 0.00000 -0.27940 -0.27941 0.91490 D9 -0.89364 -0.00156 0.00000 -0.28300 -0.28300 -1.17663 D10 -2.96989 -0.00051 0.00000 -0.27756 -0.27757 3.03572 D11 -0.84474 -0.00198 0.00000 -0.05951 -0.05950 -0.90425 D12 1.30134 -0.00191 0.00000 -0.05941 -0.05942 1.24191 D13 -2.94460 -0.00172 0.00000 -0.05390 -0.05389 -2.99850 D14 1.26938 -0.00120 0.00000 -0.06032 -0.06031 1.20907 D15 -2.86772 -0.00114 0.00000 -0.06022 -0.06023 -2.92795 D16 -0.83048 -0.00095 0.00000 -0.05471 -0.05470 -0.88518 D17 -2.99178 -0.00023 0.00000 -0.06081 -0.06081 -3.05258 D18 -0.84569 -0.00017 0.00000 -0.06071 -0.06073 -0.90642 D19 1.19155 0.00002 0.00000 -0.05520 -0.05520 1.13635 D20 1.84943 0.00010 0.00000 0.11574 0.11574 1.96518 D21 -1.33107 0.00138 0.00000 0.12004 0.12004 -1.21103 D22 -0.26942 -0.00091 0.00000 0.11092 0.11092 -0.15850 D23 2.83326 0.00037 0.00000 0.11522 0.11521 2.94847 D24 -2.35960 0.00058 0.00000 0.11185 0.11186 -2.24774 D25 0.74308 0.00185 0.00000 0.11615 0.11615 0.85923 D26 -0.00092 -0.00019 0.00000 -0.00962 -0.00961 -0.01053 D27 3.10536 0.00190 0.00000 0.00710 0.00711 3.11247 D28 -3.10229 -0.00151 0.00000 -0.01390 -0.01391 -3.11620 D29 0.00399 0.00058 0.00000 0.00282 0.00282 0.00681 Item Value Threshold Converged? Maximum Force 0.007847 0.000450 NO RMS Force 0.001729 0.000300 NO Maximum Displacement 0.647102 0.001800 NO RMS Displacement 0.183807 0.001200 NO Predicted change in Energy=-1.887632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652259 0.793567 2.399308 2 6 0 -0.024108 0.376991 1.344582 3 6 0 0.103672 -0.984808 0.738778 4 6 0 0.340566 -0.968056 -0.820011 5 6 0 -0.664679 -0.139208 -1.548669 6 6 0 -0.397504 0.988157 -2.179105 7 1 0 0.498984 1.761676 2.831415 8 1 0 -0.747333 1.025968 0.885859 9 1 0 -1.666342 -0.535025 -1.567777 10 1 0 0.595313 1.399392 -2.200000 11 1 0 -1.152166 1.529385 -2.708147 12 1 0 1.376283 0.162244 2.882346 13 1 0 -0.810081 -1.547802 0.918994 14 1 0 0.923804 -1.529301 1.192345 15 1 0 1.343636 -0.607732 -1.009653 16 1 0 0.269159 -1.997588 -1.160266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320399 0.000000 3 C 2.494178 1.495936 0.000000 4 C 3.682999 2.574413 1.576776 0.000000 5 C 4.265081 3.007939 2.556916 1.492799 0.000000 6 C 4.701248 3.595737 3.557782 2.493723 1.319009 7 H 1.071189 2.098011 3.475425 4.561737 4.914530 8 H 2.074463 1.074548 2.188393 2.840712 2.700258 9 H 4.783182 3.465623 2.942015 2.185029 1.077202 10 H 4.639386 3.740729 3.816090 2.752104 2.092631 11 H 5.466578 4.361782 4.447425 3.468503 2.089553 12 H 1.075223 2.090915 2.744112 4.007210 4.887770 13 H 3.132376 2.122194 1.088295 2.164309 2.845108 14 H 2.631769 2.134400 1.083887 2.169041 3.459595 15 H 3.750021 2.895311 2.176398 1.082565 2.131521 16 H 4.539590 3.463943 2.158582 1.086650 2.115771 6 7 8 9 10 6 C 0.000000 7 H 5.148527 0.000000 8 H 3.085096 2.424822 0.000000 9 H 2.074549 5.414459 3.049853 0.000000 10 H 1.074820 5.045361 3.385952 3.042493 0.000000 11 H 1.068797 5.785067 3.651602 2.413837 1.824498 12 H 5.426485 1.824947 3.040020 5.435747 5.288732 13 H 4.024864 4.040254 2.574748 2.818321 4.515442 14 H 4.410230 3.701020 3.068555 3.913530 4.493679 15 H 2.635536 4.591441 3.260996 3.062149 2.450604 16 H 3.224460 5.488024 3.789693 2.459943 3.567478 11 12 13 14 15 11 H 0.000000 12 H 6.286154 0.000000 13 H 4.768884 3.399881 0.000000 14 H 5.373923 2.433549 1.755398 0.000000 15 H 3.698808 3.967566 3.040051 2.423704 0.000000 16 H 4.105561 4.715221 2.385454 2.486490 1.763203 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 2.505219 0.720029 -0.172639 2 6 0 1.318510 0.379326 0.295441 3 6 0 0.724109 -0.988990 0.184889 4 6 0 -0.743998 -1.000357 -0.390225 5 6 0 -1.655943 -0.066565 0.334233 6 6 0 -2.186196 1.023686 -0.185352 7 1 0 2.915495 1.699660 -0.033204 8 1 0 0.727528 1.103562 0.825416 9 1 0 -1.903357 -0.349501 1.343737 10 1 0 -1.979383 1.322873 -1.196764 11 1 0 -2.855152 1.644213 0.371217 12 1 0 3.120501 0.013280 -0.699932 13 1 0 0.686519 -1.447538 1.171147 14 1 0 1.333727 -1.620075 -0.451435 15 1 0 -0.700711 -0.753105 -1.443287 16 1 0 -1.115366 -2.016141 -0.284975 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6301197 2.0065250 1.6811327 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 217.9943013698 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= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 0.023911 -0.001262 -0.003360 Ang= 2.77 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=4722913. 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) = -231.690425962 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -0.001664333 -0.005210439 -0.004181920 2 6 0.001669846 0.007359212 0.007357364 3 6 -0.000989970 -0.007487735 -0.012871513 4 6 0.004176795 -0.002423916 0.015116266 5 6 -0.004359598 0.004092381 -0.008513607 6 6 0.001489745 -0.004966942 0.002326984 7 1 0.000221052 0.001799205 -0.000568989 8 1 0.000478921 0.000182852 -0.000080599 9 1 -0.000704675 0.001275396 0.001201947 10 1 -0.000448694 0.000328824 0.000109710 11 1 -0.002342545 0.002443352 -0.001083011 12 1 0.000422721 0.000951199 0.000449377 13 1 0.000189002 0.000781906 0.001282693 14 1 -0.001027617 -0.000317529 0.001636771 15 1 0.000244375 0.000452111 -0.001205408 16 1 0.002644976 0.000740123 -0.000976064 ------------------------------------------------------------------- Cartesian Forces: Max 0.015116266 RMS 0.004111961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008956616 RMS 0.001934379 Search for a saddle point. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02764 0.00187 0.01159 0.01307 0.01750 Eigenvalues --- 0.02323 0.03056 0.03605 0.04679 0.04770 Eigenvalues --- 0.05267 0.05512 0.06312 0.07120 0.09277 Eigenvalues --- 0.12919 0.13118 0.14447 0.16023 0.16051 Eigenvalues --- 0.16123 0.16440 0.16542 0.21955 0.22002 Eigenvalues --- 0.22307 0.23159 0.25638 0.27708 0.34007 Eigenvalues --- 0.35920 0.36441 0.36473 0.36687 0.36717 Eigenvalues --- 0.36751 0.36781 0.36850 0.39435 0.57212 Eigenvalues --- 0.58553 0.841851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D12 D15 D1 D11 1 0.31686 0.29953 0.25486 0.23706 0.23375 D13 D5 D25 A10 D14 1 0.22756 -0.21183 -0.20779 -0.19920 0.18907 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25372 0.02674 -0.00986 -0.02764 2 R2 -0.14138 -0.02829 -0.00019 0.00187 3 R3 0.30238 0.00869 0.00307 0.01159 4 R4 -0.26973 -0.15064 -0.00079 0.01307 5 R5 0.00015 -0.00104 0.00025 0.01750 6 R6 0.21410 0.31686 0.00096 0.02323 7 R7 0.09448 0.00391 0.00011 0.03056 8 R8 0.00006 -0.01180 -0.00080 0.03605 9 R9 -0.26953 -0.15729 0.00103 0.04679 10 R10 -0.02983 -0.00541 -0.00092 0.04770 11 R11 0.10409 -0.00786 -0.00316 0.05267 12 R12 0.25381 0.02346 -0.00231 0.05512 13 R13 -0.00002 0.00111 -0.00109 0.06312 14 R14 -0.00001 0.00178 0.00055 0.07120 15 R15 -0.26259 -0.05346 0.00056 0.09277 16 A1 0.19595 0.04909 0.00026 0.12919 17 A2 -0.20841 -0.09862 -0.00144 0.13118 18 A3 0.01413 0.04484 0.00299 0.14447 19 A4 0.01800 0.02062 -0.00002 0.16023 20 A5 -0.06194 -0.01730 0.00048 0.16051 21 A6 0.04174 -0.00757 -0.00054 0.16123 22 A7 0.02023 0.09837 -0.00136 0.16440 23 A8 0.14323 0.02649 0.00110 0.16542 24 A9 0.01274 0.11654 -0.00053 0.21955 25 A10 -0.17865 -0.19920 0.00115 0.22002 26 A11 -0.01373 -0.09739 -0.00092 0.22307 27 A12 0.00826 0.04326 -0.00822 0.23159 28 A13 0.03056 0.08969 0.00256 0.25638 29 A14 -0.12749 -0.14746 0.00307 0.27708 30 A15 -0.11706 -0.16573 -0.00025 0.34007 31 A16 0.22511 0.08742 0.00108 0.35920 32 A17 -0.10156 0.05053 0.00025 0.36441 33 A18 0.08153 0.07751 0.00016 0.36473 34 A19 0.01784 0.01360 0.00097 0.36687 35 A20 0.04190 0.02527 -0.00005 0.36717 36 A21 -0.06188 -0.04115 -0.00055 0.36751 37 A22 -0.06032 -0.03636 -0.00046 0.36781 38 A23 -0.00547 -0.00507 -0.00016 0.36850 39 A24 0.06718 0.04427 0.00212 0.39435 40 D1 0.03483 0.23706 0.00089 0.57212 41 D2 -0.03945 0.09143 -0.00206 0.58553 42 D3 0.12654 -0.02058 -0.00369 0.84185 43 D4 0.05226 -0.16621 0.000001000.00000 44 D5 -0.07620 -0.21183 0.000001000.00000 45 D6 0.03672 -0.04124 0.000001000.00000 46 D7 -0.07018 -0.18161 0.000001000.00000 47 D8 -0.00259 -0.07115 0.000001000.00000 48 D9 0.11033 0.09944 0.000001000.00000 49 D10 0.00343 -0.04094 0.000001000.00000 50 D11 -0.19195 0.23375 0.000001000.00000 51 D12 0.02404 0.29953 0.000001000.00000 52 D13 -0.00733 0.22756 0.000001000.00000 53 D14 -0.12411 0.18907 0.000001000.00000 54 D15 0.09188 0.25486 0.000001000.00000 55 D16 0.06051 0.18289 0.000001000.00000 56 D17 -0.21173 0.09003 0.000001000.00000 57 D18 0.00426 0.15582 0.000001000.00000 58 D19 -0.02712 0.08385 0.000001000.00000 59 D20 0.11566 -0.01222 0.000001000.00000 60 D21 0.04208 -0.09017 0.000001000.00000 61 D22 0.09536 0.05176 0.000001000.00000 62 D23 0.02177 -0.02618 0.000001000.00000 63 D24 -0.07971 -0.12984 0.000001000.00000 64 D25 -0.15329 -0.20779 0.000001000.00000 65 D26 -0.07789 -0.17125 0.000001000.00000 66 D27 0.01462 0.01786 0.000001000.00000 67 D28 -0.00350 -0.09162 0.000001000.00000 68 D29 0.08901 0.09748 0.000001000.00000 RFO step: Lambda0=3.154053635D-03 Lambda=-1.66460743D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06458011 RMS(Int)= 0.00193312 Iteration 2 RMS(Cart)= 0.00402242 RMS(Int)= 0.00026128 Iteration 3 RMS(Cart)= 0.00000754 RMS(Int)= 0.00026125 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49519 -0.00473 0.00000 -0.00397 -0.00397 2.49122 R2 2.02425 0.00136 0.00000 -0.00041 -0.00041 2.02384 R3 2.03188 -0.00007 0.00000 0.00010 0.00010 2.03198 R4 2.82691 0.00573 0.00000 -0.00073 -0.00073 2.82618 R5 2.03060 -0.00018 0.00000 -0.00164 -0.00164 2.02897 R6 2.97967 -0.00677 0.00000 0.02894 0.02894 3.00861 R7 2.05658 -0.00035 0.00000 -0.00019 -0.00019 2.05639 R8 2.04825 0.00007 0.00000 -0.00209 -0.00209 2.04616 R9 2.82098 0.00896 0.00000 0.00656 0.00656 2.82754 R10 2.04575 0.00059 0.00000 0.00111 0.00111 2.04686 R11 2.05347 -0.00057 0.00000 -0.00340 -0.00340 2.05007 R12 2.49257 -0.00279 0.00000 -0.00126 -0.00126 2.49130 R13 2.03562 0.00017 0.00000 0.00034 0.00034 2.03596 R14 2.03111 -0.00029 0.00000 -0.00033 -0.00033 2.03078 R15 2.01973 0.00343 0.00000 0.00065 0.00065 2.02038 A1 2.13419 -0.00152 0.00000 -0.00108 -0.00156 2.13264 A2 2.11594 0.00186 0.00000 -0.00455 -0.00503 2.11091 A3 2.03285 -0.00031 0.00000 0.00456 0.00408 2.03692 A4 2.17357 -0.00026 0.00000 0.00128 0.00120 2.17477 A5 2.08889 -0.00004 0.00000 -0.00256 -0.00265 2.08625 A6 2.02018 0.00033 0.00000 0.00055 0.00046 2.02064 A7 1.98614 -0.00228 0.00000 0.01887 0.01890 2.00505 A8 1.90938 0.00069 0.00000 0.00979 0.00990 1.91928 A9 1.93101 -0.00098 0.00000 0.00217 0.00224 1.93325 A10 1.87061 0.00187 0.00000 -0.01881 -0.01895 1.85167 A11 1.88110 0.00170 0.00000 -0.01315 -0.01325 1.86785 A12 1.88193 -0.00087 0.00000 -0.00058 -0.00080 1.88112 A13 1.96847 -0.00006 0.00000 0.02706 0.02705 1.99552 A14 1.89223 0.00089 0.00000 -0.01408 -0.01453 1.87769 A15 1.86462 0.00070 0.00000 -0.02835 -0.02842 1.83619 A16 1.93225 -0.00012 0.00000 0.01609 0.01608 1.94833 A17 1.90599 -0.00045 0.00000 -0.00188 -0.00160 1.90439 A18 1.89799 -0.00098 0.00000 -0.00117 -0.00155 1.89644 A19 2.17908 0.00077 0.00000 0.00386 0.00386 2.18293 A20 2.01619 0.00021 0.00000 0.00606 0.00606 2.02225 A21 2.08741 -0.00095 0.00000 -0.01005 -0.01005 2.07736 A22 2.12165 0.00021 0.00000 -0.00345 -0.00446 2.11719 A23 2.12513 0.00029 0.00000 0.00123 0.00023 2.12536 A24 2.03627 -0.00048 0.00000 0.00352 0.00252 2.03879 D1 -3.09046 -0.00150 0.00000 0.04592 0.04589 -3.04457 D2 0.01429 -0.00053 0.00000 0.02069 0.02068 0.03497 D3 0.02863 -0.00016 0.00000 -0.01338 -0.01338 0.01525 D4 3.13338 0.00082 0.00000 -0.03861 -0.03858 3.09480 D5 -2.26223 0.00126 0.00000 -0.08274 -0.08272 -2.34495 D6 1.92942 -0.00011 0.00000 -0.07813 -0.07819 1.85123 D7 -0.14141 0.00112 0.00000 -0.08483 -0.08480 -0.22621 D8 0.91490 0.00033 0.00000 -0.05834 -0.05831 0.85659 D9 -1.17663 -0.00104 0.00000 -0.05373 -0.05378 -1.23042 D10 3.03572 0.00019 0.00000 -0.06043 -0.06039 2.97533 D11 -0.90425 -0.00191 0.00000 0.10041 0.10041 -0.80384 D12 1.24191 -0.00145 0.00000 0.12894 0.12878 1.37070 D13 -2.99850 -0.00177 0.00000 0.10542 0.10564 -2.89286 D14 1.20907 -0.00115 0.00000 0.11139 0.11125 1.32032 D15 -2.92795 -0.00070 0.00000 0.13992 0.13963 -2.78832 D16 -0.88518 -0.00102 0.00000 0.11640 0.11648 -0.76869 D17 -3.05258 -0.00037 0.00000 0.09465 0.09473 -2.95786 D18 -0.90642 0.00008 0.00000 0.12318 0.12310 -0.78332 D19 1.13635 -0.00024 0.00000 0.09966 0.09995 1.23631 D20 1.96518 0.00002 0.00000 -0.02434 -0.02420 1.94098 D21 -1.21103 0.00104 0.00000 -0.02878 -0.02865 -1.23968 D22 -0.15850 -0.00101 0.00000 -0.03687 -0.03703 -0.19554 D23 2.94847 0.00002 0.00000 -0.04131 -0.04148 2.90699 D24 -2.24774 0.00056 0.00000 -0.04416 -0.04411 -2.29185 D25 0.85923 0.00158 0.00000 -0.04859 -0.04856 0.81068 D26 -0.01053 0.00024 0.00000 -0.05180 -0.05176 -0.06230 D27 3.11247 0.00128 0.00000 0.03424 0.03422 -3.13649 D28 -3.11620 -0.00085 0.00000 -0.04750 -0.04749 3.11950 D29 0.00681 0.00020 0.00000 0.03853 0.03849 0.04530 Item Value Threshold Converged? Maximum Force 0.008957 0.000450 NO RMS Force 0.001934 0.000300 NO Maximum Displacement 0.200977 0.001800 NO RMS Displacement 0.064658 0.001200 NO Predicted change in Energy= 8.433901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629909 0.807826 2.419645 2 6 0 -0.012838 0.381718 1.350432 3 6 0 0.154526 -0.974714 0.743182 4 6 0 0.311680 -0.984608 -0.841101 5 6 0 -0.674720 -0.122432 -1.563938 6 6 0 -0.379142 0.986538 -2.212663 7 1 0 0.417506 1.754283 2.873612 8 1 0 -0.753841 1.009804 0.893030 9 1 0 -1.692647 -0.475354 -1.568775 10 1 0 0.619888 1.382504 -2.215363 11 1 0 -1.128811 1.565679 -2.708300 12 1 0 1.345403 0.181046 2.921076 13 1 0 -0.715096 -1.590517 0.963892 14 1 0 1.024847 -1.473257 1.151121 15 1 0 1.331994 -0.702536 -1.070486 16 1 0 0.162807 -2.018119 -1.135363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318298 0.000000 3 C 2.492783 1.495550 0.000000 4 C 3.734509 2.602878 1.592089 0.000000 5 C 4.293760 3.030810 2.595542 1.496271 0.000000 6 C 4.744301 3.632579 3.587245 2.498767 1.318342 7 H 1.070972 2.095044 3.472077 4.616472 4.940331 8 H 2.070292 1.073682 2.187669 2.849601 2.706458 9 H 4.790439 3.475356 3.001092 2.192300 1.077382 10 H 4.670509 3.757234 3.811302 2.754417 2.089306 11 H 5.473870 4.372695 4.473620 3.473530 2.089373 12 H 1.075276 2.086148 2.738101 4.072016 4.928322 13 H 3.111320 2.128918 1.088196 2.163191 2.923496 14 H 2.639786 2.134817 1.082782 2.171712 3.476320 15 H 3.867186 2.974058 2.179426 1.083154 2.146373 16 H 4.565330 3.459659 2.148882 1.084849 2.116307 6 7 8 9 10 6 C 0.000000 7 H 5.205216 0.000000 8 H 3.128301 2.418472 0.000000 9 H 2.068095 5.399891 3.024489 0.000000 10 H 1.074643 5.106549 3.418793 3.036039 0.000000 11 H 1.069141 5.795206 3.663220 2.404630 1.826058 12 H 5.475230 1.827107 3.034244 5.460712 5.324742 13 H 4.104215 4.014661 2.601575 2.934893 4.552879 14 H 4.397365 3.708484 3.065278 3.972206 4.433123 15 H 2.661865 4.735837 3.337395 3.073818 2.482988 16 H 3.237630 5.510696 3.758050 2.451669 3.597160 11 12 13 14 15 11 H 0.000000 12 H 6.303080 0.000000 13 H 4.859807 3.348831 0.000000 14 H 5.363628 2.443812 1.753912 0.000000 15 H 3.725962 4.088210 3.019566 2.371473 0.000000 16 H 4.121409 4.763356 2.315260 2.503597 1.761240 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 2.525109 0.725761 -0.167093 2 6 0 1.332685 0.380885 0.276858 3 6 0 0.741781 -0.987035 0.149193 4 6 0 -0.771732 -1.019575 -0.343723 5 6 0 -1.667469 -0.042712 0.350699 6 6 0 -2.209885 1.019524 -0.210962 7 1 0 2.946460 1.692202 0.021154 8 1 0 0.742891 1.095448 0.819385 9 1 0 -1.899193 -0.266133 1.378872 10 1 0 -1.988497 1.287992 -1.227707 11 1 0 -2.840092 1.686526 0.337683 12 1 0 3.152460 0.015758 -0.675567 13 1 0 0.755522 -1.489310 1.114440 14 1 0 1.314229 -1.589267 -0.545097 15 1 0 -0.769966 -0.867215 -1.416107 16 1 0 -1.116754 -2.027084 -0.136885 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6221721 1.9739866 1.6521154 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 217.1690076997 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= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007030 -0.001916 0.000618 Ang= 0.84 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=4722830. 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) = -231.688106400 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0018 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 -0.002975095 -0.007023268 -0.000033714 2 6 -0.001125121 0.005957854 0.004519976 3 6 -0.002572826 -0.007383961 -0.019014638 4 6 0.005322186 -0.002751914 0.019927796 5 6 -0.003946740 0.002243547 -0.006550953 6 6 0.001760040 -0.000712421 0.008414701 7 1 0.001694269 0.002605764 -0.001236416 8 1 0.000382644 0.000804606 -0.001110348 9 1 -0.000071564 0.000089785 0.001620757 10 1 0.000171183 -0.000561112 -0.002603947 11 1 -0.001580517 0.001136266 -0.002860892 12 1 0.001934884 0.002175758 -0.000052753 13 1 -0.000263876 0.002406761 0.003149579 14 1 -0.000619408 -0.000780709 0.002204367 15 1 -0.001336142 0.001937662 -0.003136149 16 1 0.003226084 -0.000144618 -0.003237366 ------------------------------------------------------------------- Cartesian Forces: Max 0.019927796 RMS 0.005021571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011175008 RMS 0.002436593 Search for a saddle point. Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 19 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00196 0.00192 0.01268 0.01706 0.01983 Eigenvalues --- 0.02874 0.03163 0.03927 0.04342 0.05024 Eigenvalues --- 0.05422 0.06194 0.06499 0.07906 0.09440 Eigenvalues --- 0.13045 0.13228 0.14694 0.16024 0.16045 Eigenvalues --- 0.16134 0.16442 0.16545 0.21962 0.22101 Eigenvalues --- 0.22308 0.23405 0.25599 0.27722 0.34007 Eigenvalues --- 0.36001 0.36442 0.36490 0.36688 0.36718 Eigenvalues --- 0.36752 0.36799 0.36850 0.39452 0.57422 Eigenvalues --- 0.58598 0.842261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D6 D10 D7 D8 1 0.42982 0.41314 0.38685 0.37017 0.33575 D5 D20 D24 D29 D11 1 0.31907 -0.16244 -0.15233 -0.11736 0.10275 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25396 0.00897 -0.00223 -0.00196 2 R2 -0.14143 -0.00976 -0.00410 0.00192 3 R3 0.30250 0.00644 -0.00068 0.01268 4 R4 -0.26983 -0.04711 -0.00125 0.01706 5 R5 0.00021 -0.00074 0.00177 0.01983 6 R6 0.21323 0.09725 0.00475 0.02874 7 R7 0.09453 0.00051 0.00344 0.03163 8 R8 0.00013 -0.00301 -0.00341 0.03927 9 R9 -0.26987 -0.04024 0.00276 0.04342 10 R10 -0.02989 -0.00202 0.00258 0.05024 11 R11 0.10425 -0.00342 0.00103 0.05422 12 R12 0.25396 0.00663 -0.00456 0.06194 13 R13 -0.00003 -0.00025 -0.00623 0.06499 14 R14 0.00000 -0.00022 -0.01059 0.07906 15 R15 -0.26272 -0.01675 0.00003 0.09440 16 A1 0.19757 0.02459 0.00063 0.13045 17 A2 -0.20685 -0.03860 0.00142 0.13228 18 A3 0.01549 0.01537 0.00579 0.14694 19 A4 0.01747 0.00325 0.00019 0.16024 20 A5 -0.06232 -0.00609 0.00033 0.16045 21 A6 0.04120 0.00200 0.00110 0.16134 22 A7 0.02016 0.00579 -0.00100 0.16442 23 A8 0.14413 -0.01439 0.00165 0.16545 24 A9 0.01309 0.05745 0.00033 0.21962 25 A10 -0.17916 -0.06744 0.00263 0.22101 26 A11 -0.01473 0.00181 0.00055 0.22308 27 A12 0.00542 0.01304 -0.00654 0.23405 28 A13 0.02940 0.01415 -0.00075 0.25599 29 A14 -0.13082 -0.07012 0.00042 0.27722 30 A15 -0.11639 -0.01740 -0.00012 0.34007 31 A16 0.22470 0.00229 0.00247 0.36001 32 A17 -0.09987 0.03367 -0.00017 0.36442 33 A18 0.07772 0.03787 0.00136 0.36490 34 A19 0.01763 -0.00422 0.00020 0.36688 35 A20 0.04162 0.01994 0.00030 0.36718 36 A21 -0.06164 -0.01310 -0.00033 0.36752 37 A22 -0.06236 -0.01040 -0.00131 0.36799 38 A23 -0.00765 -0.00302 -0.00005 0.36850 39 A24 0.06495 0.01760 0.00185 0.39452 40 D1 0.03293 -0.01820 0.00512 0.57422 41 D2 -0.03965 -0.03519 0.00297 0.58598 42 D3 0.12654 0.00280 -0.00185 0.84226 43 D4 0.05396 -0.01419 0.000001000.00000 44 D5 -0.07323 0.31907 0.000001000.00000 45 D6 0.03860 0.41314 0.000001000.00000 46 D7 -0.06788 0.37017 0.000001000.00000 47 D8 0.00019 0.33575 0.000001000.00000 48 D9 0.11202 0.42982 0.000001000.00000 49 D10 0.00555 0.38685 0.000001000.00000 50 D11 -0.19376 0.10275 0.000001000.00000 51 D12 0.01839 0.06173 0.000001000.00000 52 D13 -0.00837 0.06477 0.000001000.00000 53 D14 -0.12807 0.03935 0.000001000.00000 54 D15 0.08408 -0.00166 0.000001000.00000 55 D16 0.05732 0.00137 0.000001000.00000 56 D17 -0.21307 0.02330 0.000001000.00000 57 D18 -0.00092 -0.01771 0.000001000.00000 58 D19 -0.02768 -0.01468 0.000001000.00000 59 D20 0.11924 -0.16244 0.000001000.00000 60 D21 0.04543 -0.08316 0.000001000.00000 61 D22 0.09444 -0.08147 0.000001000.00000 62 D23 0.02063 -0.00219 0.000001000.00000 63 D24 -0.07831 -0.15233 0.000001000.00000 64 D25 -0.15213 -0.07305 0.000001000.00000 65 D26 -0.07589 0.04152 0.000001000.00000 66 D27 0.01368 -0.03509 0.000001000.00000 67 D28 -0.00212 -0.04075 0.000001000.00000 68 D29 0.08745 -0.11736 0.000001000.00000 RFO step: Lambda0=1.458681715D-03 Lambda=-6.44686601D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13201283 RMS(Int)= 0.03124346 Iteration 2 RMS(Cart)= 0.05257477 RMS(Int)= 0.00155906 Iteration 3 RMS(Cart)= 0.00244573 RMS(Int)= 0.00034870 Iteration 4 RMS(Cart)= 0.00000276 RMS(Int)= 0.00034869 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49122 -0.00148 0.00000 -0.00425 -0.00425 2.48697 R2 2.02384 0.00144 0.00000 0.00324 0.00324 2.02708 R3 2.03198 -0.00001 0.00000 0.00156 0.00156 2.03354 R4 2.82618 0.00496 0.00000 0.02209 0.02209 2.84827 R5 2.02897 0.00068 0.00000 0.00027 0.00027 2.02924 R6 3.00861 -0.01118 0.00000 -0.05087 -0.05087 2.95774 R7 2.05639 -0.00051 0.00000 -0.00161 -0.00161 2.05478 R8 2.04616 0.00069 0.00000 0.00283 0.00283 2.04899 R9 2.82754 0.00464 0.00000 0.03101 0.03101 2.85855 R10 2.04686 -0.00009 0.00000 0.00001 0.00001 2.04688 R11 2.05007 0.00057 0.00000 0.00144 0.00144 2.05151 R12 2.49130 -0.00149 0.00000 -0.00438 -0.00438 2.48693 R13 2.03596 0.00003 0.00000 -0.00053 -0.00053 2.03543 R14 2.03078 -0.00004 0.00000 -0.00074 -0.00074 2.03004 R15 2.02038 0.00305 0.00000 0.00705 0.00705 2.02743 A1 2.13264 -0.00133 0.00000 -0.00053 -0.00155 2.13108 A2 2.11091 0.00272 0.00000 0.01107 0.01005 2.12096 A3 2.03692 -0.00109 0.00000 -0.00478 -0.00580 2.03113 A4 2.17477 -0.00064 0.00000 -0.00532 -0.00563 2.16914 A5 2.08625 0.00046 0.00000 0.00224 0.00193 2.08817 A6 2.02064 0.00026 0.00000 0.00548 0.00517 2.02580 A7 2.00505 -0.00497 0.00000 -0.04070 -0.04052 1.96452 A8 1.91928 -0.00045 0.00000 -0.00594 -0.00558 1.91370 A9 1.93325 -0.00008 0.00000 -0.00891 -0.00856 1.92469 A10 1.85167 0.00466 0.00000 0.03085 0.03044 1.88211 A11 1.86785 0.00240 0.00000 0.03234 0.03189 1.89974 A12 1.88112 -0.00119 0.00000 -0.00380 -0.00458 1.87655 A13 1.99552 -0.00563 0.00000 -0.03085 -0.03088 1.96465 A14 1.87769 0.00419 0.00000 0.01040 0.00977 1.88746 A15 1.83619 0.00372 0.00000 0.04263 0.04257 1.87877 A16 1.94833 -0.00065 0.00000 -0.01538 -0.01553 1.93280 A17 1.90439 0.00055 0.00000 0.00068 0.00109 1.90548 A18 1.89644 -0.00185 0.00000 -0.00333 -0.00379 1.89265 A19 2.18293 -0.00062 0.00000 -0.00422 -0.00466 2.17828 A20 2.02225 -0.00047 0.00000 -0.00002 -0.00045 2.02180 A21 2.07736 0.00111 0.00000 0.00607 0.00563 2.08299 A22 2.11719 0.00112 0.00000 0.00586 0.00532 2.12251 A23 2.12536 0.00002 0.00000 0.00158 0.00104 2.12640 A24 2.03879 -0.00094 0.00000 -0.00398 -0.00452 2.03427 D1 -3.04457 -0.00345 0.00000 -0.08840 -0.08837 -3.13294 D2 0.03497 -0.00179 0.00000 -0.03965 -0.03967 -0.00469 D3 0.01525 0.00115 0.00000 -0.00201 -0.00199 0.01326 D4 3.09480 0.00281 0.00000 0.04674 0.04671 3.14151 D5 -2.34495 0.00216 0.00000 0.32467 0.32465 -2.02030 D6 1.85123 -0.00016 0.00000 0.31680 0.31668 2.16791 D7 -0.22621 0.00165 0.00000 0.33087 0.33105 0.10484 D8 0.85659 0.00055 0.00000 0.27766 0.27761 1.13420 D9 -1.23042 -0.00178 0.00000 0.26979 0.26964 -0.96077 D10 2.97533 0.00003 0.00000 0.28386 0.28401 -3.02384 D11 -0.80384 -0.00104 0.00000 -0.11849 -0.11859 -0.92243 D12 1.37070 -0.00260 0.00000 -0.15201 -0.15218 1.21852 D13 -2.89286 -0.00102 0.00000 -0.13051 -0.13027 -3.02313 D14 1.32032 -0.00134 0.00000 -0.12917 -0.12962 1.19070 D15 -2.78832 -0.00290 0.00000 -0.16268 -0.16322 -2.95154 D16 -0.76869 -0.00132 0.00000 -0.14119 -0.14130 -0.91000 D17 -2.95786 0.00060 0.00000 -0.10410 -0.10382 -3.06167 D18 -0.78332 -0.00096 0.00000 -0.13762 -0.13741 -0.92073 D19 1.23631 0.00062 0.00000 -0.11613 -0.11550 1.12081 D20 1.94098 -0.00030 0.00000 -0.05471 -0.05452 1.88646 D21 -1.23968 0.00058 0.00000 0.00105 0.00117 -1.23852 D22 -0.19554 -0.00110 0.00000 -0.03311 -0.03326 -0.22880 D23 2.90699 -0.00022 0.00000 0.02266 0.02242 2.92941 D24 -2.29185 0.00125 0.00000 -0.01970 -0.01963 -2.31148 D25 0.81068 0.00214 0.00000 0.03606 0.03606 0.84673 D26 -0.06230 0.00260 0.00000 0.06005 0.06011 -0.00219 D27 -3.13649 -0.00093 0.00000 -0.00288 -0.00283 -3.13932 D28 3.11950 0.00173 0.00000 0.00280 0.00275 3.12225 D29 0.04530 -0.00181 0.00000 -0.06013 -0.06019 -0.01489 Item Value Threshold Converged? Maximum Force 0.011175 0.000450 NO RMS Force 0.002437 0.000300 NO Maximum Displacement 0.535539 0.001800 NO RMS Displacement 0.173495 0.001200 NO Predicted change in Energy=-3.196816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698753 0.838103 2.259724 2 6 0 -0.105007 0.340577 1.344069 3 6 0 0.037263 -1.035994 0.746925 4 6 0 0.354486 -0.996016 -0.785240 5 6 0 -0.633169 -0.152580 -1.560708 6 6 0 -0.366414 1.024344 -2.085696 7 1 0 0.560184 1.820865 2.666701 8 1 0 -0.931835 0.926154 0.988319 9 1 0 -1.623553 -0.563658 -1.662225 10 1 0 0.603538 1.476297 -1.991133 11 1 0 -1.105548 1.583635 -2.625997 12 1 0 1.536174 0.277866 2.637681 13 1 0 -0.888620 -1.590141 0.881011 14 1 0 0.822903 -1.585780 1.253050 15 1 0 1.362332 -0.619737 -0.911315 16 1 0 0.319978 -2.016075 -1.155165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316049 0.000000 3 C 2.497672 1.507239 0.000000 4 C 3.571320 2.555695 1.565171 0.000000 5 C 4.165474 2.993308 2.560287 1.512679 0.000000 6 C 4.477940 3.507016 3.525861 2.508533 1.316025 7 H 1.072684 2.093582 3.481469 4.460160 4.815555 8 H 2.069551 1.073826 2.201692 2.914596 2.783955 9 H 4.768619 3.487324 2.964021 2.206507 1.077103 10 H 4.299552 3.593810 3.758888 2.761981 2.089965 11 H 5.261329 4.278750 4.420981 3.489224 2.091034 12 H 1.076100 2.090656 2.747348 3.838692 4.745294 13 H 3.212004 2.134512 1.087345 2.162103 2.844965 14 H 2.627550 2.140130 1.084277 2.172985 3.477275 15 H 3.552623 2.856930 2.163063 1.083160 2.149877 16 H 4.466684 3.461299 2.158341 1.085613 2.132034 6 7 8 9 10 6 C 0.000000 7 H 4.906965 0.000000 8 H 3.127125 2.417353 0.000000 9 H 2.069173 5.403171 3.118236 0.000000 10 H 1.074249 4.670763 3.396640 3.038015 0.000000 11 H 1.072870 5.553700 3.677735 2.409990 1.826348 12 H 5.146588 1.825991 3.038379 5.401966 4.871547 13 H 3.988682 4.113719 2.518953 2.839338 4.458564 14 H 4.401642 3.697656 3.075549 3.940648 4.466448 15 H 2.659086 4.404791 3.355830 3.079370 2.476920 16 H 3.252872 5.420928 3.849451 2.478697 3.602210 11 12 13 14 15 11 H 0.000000 12 H 6.032415 0.000000 13 H 4.734872 3.529160 0.000000 14 H 5.367599 2.428814 1.751498 0.000000 15 H 3.726313 3.664873 3.036594 2.430782 0.000000 16 H 4.141665 4.596410 2.405855 2.497515 1.759468 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 2.385564 0.768029 -0.213202 2 6 0 1.300847 0.337905 0.395378 3 6 0 0.715165 -1.039023 0.214231 4 6 0 -0.705766 -1.005673 -0.441210 5 6 0 -1.660265 -0.086727 0.288630 6 6 0 -2.081682 1.073826 -0.166834 7 1 0 2.776583 1.753855 -0.052255 8 1 0 0.784571 0.983968 1.080334 9 1 0 -1.991199 -0.425882 1.255899 10 1 0 -1.761032 1.455264 -1.118517 11 1 0 -2.758854 1.689394 0.393133 12 1 0 2.926501 0.146265 -0.905147 13 1 0 0.624504 -1.527867 1.181252 14 1 0 1.369678 -1.648037 -0.399259 15 1 0 -0.593586 -0.700106 -1.474303 16 1 0 -1.100336 -2.016880 -0.423096 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1628347 2.1319010 1.7552546 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 218.7654344004 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= 9.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999706 -0.023643 0.005464 0.000116 Ang= -2.78 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=4723068. 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) = -231.691124459 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0018 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 0.002324807 -0.001415152 -0.000239245 2 6 0.000201602 -0.000554791 0.002954857 3 6 -0.003806436 -0.001068941 -0.005938401 4 6 -0.000810562 0.001488840 0.005349934 5 6 0.000308133 -0.001536150 0.000927375 6 6 0.001027967 -0.000364282 0.000049483 7 1 -0.000168767 0.000471161 -0.000033289 8 1 0.000355740 -0.000077678 -0.001036065 9 1 0.000333357 -0.000931297 0.000203857 10 1 0.000204350 -0.000000985 -0.000921141 11 1 -0.000303963 0.000511072 0.000100167 12 1 -0.000614859 0.000836723 0.000375033 13 1 -0.000218049 0.000945157 0.001223909 14 1 -0.000070844 0.000264898 -0.000193831 15 1 -0.000597553 0.001266028 -0.001931946 16 1 0.001835078 0.000165396 -0.000890696 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938401 RMS 0.001586564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002503894 RMS 0.000862154 Search for a saddle point. Step number 24 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00107 0.00192 0.01176 0.01676 0.01949 Eigenvalues --- 0.02974 0.03260 0.04162 0.04426 0.05069 Eigenvalues --- 0.05407 0.06259 0.06570 0.07938 0.09185 Eigenvalues --- 0.12867 0.13148 0.14745 0.16024 0.16052 Eigenvalues --- 0.16142 0.16454 0.16554 0.21950 0.22048 Eigenvalues --- 0.22313 0.23688 0.25619 0.27751 0.34007 Eigenvalues --- 0.36001 0.36442 0.36491 0.36690 0.36718 Eigenvalues --- 0.36752 0.36799 0.36850 0.39461 0.57099 Eigenvalues --- 0.58519 0.842451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D15 D19 D16 D23 1 0.32611 0.32010 0.30608 0.30007 -0.29002 D17 D14 D12 D13 D25 1 0.27799 0.27198 0.25395 0.23392 -0.21337 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25398 -0.01097 -0.00164 -0.00107 2 R2 -0.14147 0.01024 -0.00035 0.00192 3 R3 0.30231 -0.00605 -0.00145 0.01176 4 R4 -0.27044 0.05141 -0.00147 0.01676 5 R5 0.00018 0.00102 0.00150 0.01949 6 R6 0.21488 -0.06699 0.00168 0.02974 7 R7 0.09454 -0.00353 0.00210 0.03260 8 R8 0.00003 0.00312 -0.00137 0.04162 9 R9 -0.27077 0.05566 -0.00008 0.04426 10 R10 -0.02988 0.00105 0.00016 0.05069 11 R11 0.10415 -0.00009 0.00028 0.05407 12 R12 0.25398 -0.00927 -0.00157 0.06259 13 R13 -0.00001 -0.00092 -0.00105 0.06570 14 R14 0.00002 -0.00039 0.00172 0.07938 15 R15 -0.26283 0.01932 -0.00072 0.09185 16 A1 0.19539 -0.02281 0.00038 0.12867 17 A2 -0.20925 0.03785 0.00109 0.13148 18 A3 0.01352 -0.01500 0.00082 0.14745 19 A4 0.01860 -0.00333 0.00006 0.16024 20 A5 -0.06148 0.00075 0.00008 0.16052 21 A6 0.04207 0.00283 0.00088 0.16142 22 A7 0.02026 0.01036 -0.00014 0.16454 23 A8 0.14193 0.01373 0.00028 0.16554 24 A9 0.01248 -0.05512 0.00059 0.21950 25 A10 -0.17778 0.06260 0.00042 0.22048 26 A11 -0.01280 -0.01252 0.00039 0.22313 27 A12 0.01096 -0.01795 0.00134 0.23688 28 A13 0.03089 0.01803 -0.00294 0.25619 29 A14 -0.12666 0.05487 -0.00217 0.27751 30 A15 -0.11710 0.00516 0.00010 0.34007 31 A16 0.22550 -0.00183 0.00076 0.36001 32 A17 -0.10107 -0.03423 0.00005 0.36442 33 A18 0.08233 -0.04381 0.00023 0.36491 34 A19 0.01893 0.00012 -0.00043 0.36690 35 A20 0.04283 -0.00699 -0.00038 0.36718 36 A21 -0.06071 0.00844 0.00017 0.36752 37 A22 -0.06093 0.01163 -0.00004 0.36799 38 A23 -0.00609 0.00511 0.00012 0.36850 39 A24 0.06668 -0.01696 -0.00135 0.39461 40 D1 0.03662 -0.00106 0.00146 0.57099 41 D2 -0.03914 0.02239 -0.00025 0.58519 42 D3 0.12744 -0.01246 0.00109 0.84245 43 D4 0.05168 0.01099 0.000001000.00000 44 D5 -0.08475 0.02810 0.000001000.00000 45 D6 0.02940 -0.06722 0.000001000.00000 46 D7 -0.07824 -0.02036 0.000001000.00000 47 D8 -0.01073 0.00542 0.000001000.00000 48 D9 0.10342 -0.08990 0.000001000.00000 49 D10 -0.00422 -0.04304 0.000001000.00000 50 D11 -0.18694 0.20583 0.000001000.00000 51 D12 0.02965 0.25395 0.000001000.00000 52 D13 -0.00192 0.23392 0.000001000.00000 53 D14 -0.11744 0.27198 0.000001000.00000 54 D15 0.09916 0.32010 0.000001000.00000 55 D16 0.06759 0.30007 0.000001000.00000 56 D17 -0.20731 0.27799 0.000001000.00000 57 D18 0.00928 0.32611 0.000001000.00000 58 D19 -0.02229 0.30608 0.000001000.00000 59 D20 0.11713 -0.09577 0.000001000.00000 60 D21 0.04283 -0.20822 0.000001000.00000 61 D22 0.09736 -0.17756 0.000001000.00000 62 D23 0.02306 -0.29002 0.000001000.00000 63 D24 -0.07834 -0.10091 0.000001000.00000 64 D25 -0.15264 -0.21337 0.000001000.00000 65 D26 -0.07896 -0.04139 0.000001000.00000 66 D27 0.01279 0.02059 0.000001000.00000 67 D28 -0.00130 0.07458 0.000001000.00000 68 D29 0.09045 0.13656 0.000001000.00000 RFO step: Lambda0=1.195032526D-03 Lambda=-9.03464543D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09276349 RMS(Int)= 0.00819943 Iteration 2 RMS(Cart)= 0.00769703 RMS(Int)= 0.00083270 Iteration 3 RMS(Cart)= 0.00007562 RMS(Int)= 0.00083050 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00083050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48697 0.00097 0.00000 -0.00932 -0.00932 2.47766 R2 2.02708 0.00044 0.00000 0.01074 0.01074 2.03781 R3 2.03354 -0.00078 0.00000 -0.00725 -0.00725 2.02629 R4 2.84827 -0.00007 0.00000 0.05221 0.05221 2.90048 R5 2.02924 0.00003 0.00000 0.00065 0.00065 2.02989 R6 2.95774 -0.00241 0.00000 -0.08804 -0.08804 2.86970 R7 2.05478 -0.00015 0.00000 -0.00365 -0.00365 2.05113 R8 2.04899 -0.00028 0.00000 0.00310 0.00310 2.05209 R9 2.85855 -0.00250 0.00000 0.04737 0.04737 2.90592 R10 2.04688 0.00011 0.00000 0.00071 0.00071 2.04759 R11 2.05151 0.00009 0.00000 0.00180 0.00180 2.05331 R12 2.48693 0.00063 0.00000 -0.00801 -0.00801 2.47892 R13 2.03543 0.00003 0.00000 -0.00087 -0.00087 2.03456 R14 2.03004 0.00010 0.00000 0.00006 0.00006 2.03010 R15 2.02743 0.00043 0.00000 0.01883 0.01883 2.04626 A1 2.13108 -0.00078 0.00000 -0.02450 -0.02455 2.10653 A2 2.12096 0.00112 0.00000 0.04299 0.04294 2.16390 A3 2.03113 -0.00034 0.00000 -0.01842 -0.01847 2.01266 A4 2.16914 0.00015 0.00000 -0.00546 -0.00567 2.16347 A5 2.08817 0.00052 0.00000 0.00364 0.00343 2.09160 A6 2.02580 -0.00067 0.00000 0.00225 0.00204 2.02784 A7 1.96452 0.00110 0.00000 -0.00309 -0.00494 1.95958 A8 1.91370 -0.00033 0.00000 0.02142 0.01948 1.93318 A9 1.92469 -0.00130 0.00000 -0.06865 -0.06952 1.85518 A10 1.88211 0.00095 0.00000 0.08293 0.08189 1.96401 A11 1.89974 -0.00058 0.00000 -0.01561 -0.01692 1.88281 A12 1.87655 0.00016 0.00000 -0.01451 -0.01427 1.86228 A13 1.96465 0.00040 0.00000 0.00175 0.00133 1.96597 A14 1.88746 0.00172 0.00000 0.07313 0.07267 1.96013 A15 1.87877 0.00018 0.00000 0.01527 0.01521 1.89398 A16 1.93280 -0.00118 0.00000 -0.00660 -0.00809 1.92472 A17 1.90548 -0.00059 0.00000 -0.03910 -0.03928 1.86620 A18 1.89265 -0.00052 0.00000 -0.04532 -0.04654 1.84611 A19 2.17828 0.00001 0.00000 0.00057 -0.00214 2.17614 A20 2.02180 -0.00098 0.00000 -0.01533 -0.01797 2.00382 A21 2.08299 0.00097 0.00000 0.01672 0.01389 2.09688 A22 2.12251 0.00046 0.00000 0.01296 0.01226 2.13477 A23 2.12640 -0.00007 0.00000 0.00560 0.00490 2.13130 A24 2.03427 -0.00039 0.00000 -0.01883 -0.01954 2.01472 D1 -3.13294 -0.00043 0.00000 0.00107 0.00106 -3.13189 D2 -0.00469 0.00026 0.00000 0.04056 0.04057 0.03588 D3 0.01326 -0.00061 0.00000 -0.01888 -0.01889 -0.00563 D4 3.14151 0.00008 0.00000 0.02061 0.02062 -3.12105 D5 -2.02030 0.00110 0.00000 0.00662 0.00606 -2.01425 D6 2.16791 -0.00060 0.00000 -0.11091 -0.11092 2.05699 D7 0.10484 0.00018 0.00000 -0.06481 -0.06426 0.04058 D8 1.13420 0.00043 0.00000 -0.03160 -0.03215 1.10205 D9 -0.96077 -0.00127 0.00000 -0.14914 -0.14913 -1.10990 D10 -3.02384 -0.00049 0.00000 -0.10303 -0.10247 -3.12631 D11 -0.92243 -0.00178 0.00000 0.09117 0.09032 -0.83211 D12 1.21852 -0.00181 0.00000 0.13543 0.13527 1.35378 D13 -3.02313 -0.00142 0.00000 0.12854 0.12826 -2.89487 D14 1.19070 -0.00085 0.00000 0.17233 0.17246 1.36316 D15 -2.95154 -0.00088 0.00000 0.21659 0.21740 -2.73413 D16 -0.91000 -0.00049 0.00000 0.20970 0.21040 -0.69960 D17 -3.06167 -0.00045 0.00000 0.19176 0.19123 -2.87045 D18 -0.92073 -0.00048 0.00000 0.23602 0.23617 -0.68456 D19 1.12081 -0.00009 0.00000 0.22913 0.22917 1.34997 D20 1.88646 0.00115 0.00000 -0.02470 -0.02545 1.86101 D21 -1.23852 0.00080 0.00000 -0.16362 -0.16329 -1.40181 D22 -0.22880 -0.00050 0.00000 -0.11527 -0.11523 -0.34403 D23 2.92941 -0.00085 0.00000 -0.25420 -0.25307 2.67634 D24 -2.31148 0.00124 0.00000 -0.03078 -0.03170 -2.34317 D25 0.84673 0.00089 0.00000 -0.16970 -0.16953 0.67720 D26 -0.00219 0.00056 0.00000 -0.04297 -0.04358 -0.04577 D27 -3.13932 0.00017 0.00000 0.03035 0.02969 -3.10963 D28 3.12225 0.00090 0.00000 0.10019 0.10085 -3.06009 D29 -0.01489 0.00051 0.00000 0.17350 0.17412 0.15923 Item Value Threshold Converged? Maximum Force 0.002504 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.278728 0.001800 NO RMS Displacement 0.095139 0.001200 NO Predicted change in Energy= 4.444975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673576 0.863097 2.206676 2 6 0 -0.134384 0.332587 1.320790 3 6 0 0.044825 -1.072633 0.729981 4 6 0 0.324990 -1.038311 -0.762137 5 6 0 -0.644073 -0.120210 -1.525462 6 6 0 -0.327226 1.052156 -2.021399 7 1 0 0.492459 1.853210 2.593645 8 1 0 -0.967801 0.899914 0.950112 9 1 0 -1.605458 -0.555481 -1.738611 10 1 0 0.647127 1.485877 -1.892552 11 1 0 -1.051679 1.678021 -2.527355 12 1 0 1.534245 0.364574 2.607271 13 1 0 -0.800584 -1.705823 0.979937 14 1 0 0.912423 -1.501743 1.222277 15 1 0 1.350802 -0.767233 -0.981869 16 1 0 0.192223 -2.040140 -1.161305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311120 0.000000 3 C 2.514559 1.534867 0.000000 4 C 3.542699 2.535542 1.518581 0.000000 5 C 4.078228 2.926765 2.543367 1.537745 0.000000 6 C 4.349020 3.424207 3.496176 2.526100 1.311787 7 H 1.078365 2.079756 3.497739 4.432856 4.706711 8 H 2.067469 1.074172 2.228186 2.891336 2.697020 9 H 4.771966 3.508940 3.014105 2.216587 1.076641 10 H 4.146351 3.502343 3.713008 2.784445 2.093196 11 H 5.104083 4.178497 4.402120 3.519897 2.098468 12 H 1.072264 2.107221 2.794308 3.844906 4.696761 13 H 3.205836 2.171432 1.085413 2.178832 2.969122 14 H 2.572656 2.114304 1.085918 2.120790 3.446939 15 H 3.644645 2.952562 2.174691 1.083538 2.166485 16 H 4.472559 3.449247 2.129497 1.086565 2.125591 6 7 8 9 10 6 C 0.000000 7 H 4.755230 0.000000 8 H 3.043583 2.396316 0.000000 9 H 2.073244 5.382517 3.123142 0.000000 10 H 1.074282 4.503868 3.321458 3.043843 0.000000 11 H 1.082835 5.351607 3.564445 2.432554 1.823688 12 H 5.036113 1.817013 3.048442 5.439755 4.721516 13 H 4.103478 4.116154 2.611267 3.059675 4.531447 14 H 4.310519 3.648661 3.062233 4.000250 4.324167 15 H 2.684507 4.515283 3.447876 3.058916 2.530021 16 H 3.251443 5.417376 3.801007 2.401906 3.629664 11 12 13 14 15 11 H 0.000000 12 H 5.897163 0.000000 13 H 4.880015 3.519401 0.000000 14 H 5.294180 2.405829 1.742060 0.000000 15 H 3.760281 3.767834 3.059101 2.364306 0.000000 16 H 4.151880 4.667531 2.383768 2.547553 1.730548 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 2.328568 0.790075 -0.209433 2 6 0 1.271475 0.326014 0.412048 3 6 0 0.695038 -1.079215 0.190993 4 6 0 -0.696857 -1.041657 -0.415067 5 6 0 -1.628786 -0.051618 0.303257 6 6 0 -2.008991 1.104712 -0.185754 7 1 0 2.694041 1.784181 -0.006812 8 1 0 0.742301 0.951580 1.106660 9 1 0 -2.061161 -0.420384 1.217707 10 1 0 -1.655987 1.472304 -1.131452 11 1 0 -2.644336 1.783557 0.369256 12 1 0 2.894882 0.230959 -0.928062 13 1 0 0.734119 -1.659674 1.107325 14 1 0 1.354258 -1.570845 -0.518194 15 1 0 -0.676963 -0.834664 -1.478464 16 1 0 -1.143831 -2.026882 -0.314228 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8984285 2.2326737 1.7969222 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 219.4403277233 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= 9.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001036 -0.000208 0.002376 Ang= -0.30 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=4723156. 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) = -231.685681932 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0018 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 -0.000170295 0.010231477 0.007175125 2 6 -0.002580636 -0.014154693 -0.007188535 3 6 0.010696796 0.013969304 0.025395709 4 6 -0.013000101 0.000694285 -0.027427896 5 6 0.010927414 -0.017895542 -0.005722318 6 6 -0.005136633 0.013072414 0.000938572 7 1 0.001579644 -0.002048309 -0.001406705 8 1 -0.000117306 -0.001189032 0.001139707 9 1 -0.003079589 0.003772228 0.006036995 10 1 0.000441074 -0.000872579 0.001033859 11 1 0.004470169 -0.006185864 -0.000573034 12 1 0.000448464 -0.003341430 -0.001132355 13 1 -0.002954270 0.003341801 -0.004338603 14 1 -0.001725997 -0.004052703 0.000636751 15 1 -0.000968118 0.005891195 0.005233288 16 1 0.001169384 -0.001232553 0.000199441 ------------------------------------------------------------------- Cartesian Forces: Max 0.027427896 RMS 0.008204433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018910378 RMS 0.003925335 Search for a saddle point. Step number 25 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00180 0.00191 0.01245 0.01734 0.02362 Eigenvalues --- 0.03059 0.03697 0.04205 0.04603 0.05100 Eigenvalues --- 0.05313 0.06435 0.06565 0.08597 0.09381 Eigenvalues --- 0.12952 0.13206 0.15195 0.16023 0.16054 Eigenvalues --- 0.16116 0.16472 0.16584 0.21958 0.22076 Eigenvalues --- 0.22311 0.24760 0.25607 0.27762 0.34007 Eigenvalues --- 0.36067 0.36442 0.36513 0.36691 0.36718 Eigenvalues --- 0.36758 0.36801 0.36850 0.39496 0.56577 Eigenvalues --- 0.58454 0.843361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D12 D14 D11 D18 1 0.31325 0.31320 0.30051 0.30046 0.28871 D16 D13 D17 D19 D23 1 0.28454 0.28449 0.27597 0.26000 -0.17762 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25427 0.00367 -0.00177 -0.00180 2 R2 -0.14178 -0.00393 -0.00071 0.00191 3 R3 0.30256 0.00108 0.00080 0.01245 4 R4 -0.27186 -0.01665 0.00032 0.01734 5 R5 0.00013 -0.00065 0.00393 0.02362 6 R6 0.21732 0.05467 -0.00105 0.03059 7 R7 0.09467 -0.00218 -0.00499 0.03697 8 R8 -0.00006 0.00136 -0.00050 0.04205 9 R9 -0.27200 -0.01543 0.00886 0.04603 10 R10 -0.02992 -0.00053 -0.00387 0.05100 11 R11 0.10412 -0.00010 -0.00035 0.05313 12 R12 0.25424 0.00286 0.00314 0.06435 13 R13 0.00001 -0.00006 0.00437 0.06565 14 R14 0.00002 0.00014 -0.01105 0.08597 15 R15 -0.26337 -0.00851 -0.00225 0.09381 16 A1 0.19656 0.00577 0.00060 0.12952 17 A2 -0.20994 -0.01180 -0.00221 0.13206 18 A3 0.01449 0.00641 -0.01074 0.15195 19 A4 0.01951 0.00266 -0.00028 0.16023 20 A5 -0.06078 -0.00498 -0.00108 0.16054 21 A6 0.04290 0.00163 -0.00195 0.16116 22 A7 0.02162 0.05033 0.00218 0.16472 23 A8 0.14408 -0.01431 -0.00492 0.16584 24 A9 0.01541 -0.00061 -0.00087 0.21958 25 A10 -0.18164 -0.02642 -0.00296 0.22076 26 A11 -0.01041 -0.00540 -0.00006 0.22311 27 A12 0.01744 -0.00474 -0.02013 0.24760 28 A13 0.02839 0.05619 0.00176 0.25607 29 A14 -0.13164 -0.02303 -0.00346 0.27762 30 A15 -0.11850 -0.01558 0.00034 0.34007 31 A16 0.22368 -0.01011 -0.00477 0.36067 32 A17 -0.09912 -0.00627 0.00027 0.36442 33 A18 0.09421 -0.00457 -0.00292 0.36513 34 A19 0.01616 -0.00228 -0.00067 0.36691 35 A20 0.04023 0.00962 -0.00013 0.36718 36 A21 -0.06364 -0.00832 0.00163 0.36758 37 A22 -0.06309 -0.00344 -0.00124 0.36801 38 A23 -0.00803 0.00002 -0.00042 0.36850 39 A24 0.06540 0.00506 -0.00415 0.39496 40 D1 0.03740 -0.03269 0.00773 0.56577 41 D2 -0.04091 0.00030 -0.00092 0.58454 42 D3 0.12879 -0.00082 0.00733 0.84336 43 D4 0.05049 0.03217 0.000001000.00000 44 D5 -0.08252 -0.08530 0.000001000.00000 45 D6 0.02818 -0.07794 0.000001000.00000 46 D7 -0.07383 -0.06476 0.000001000.00000 47 D8 -0.00824 -0.11728 0.000001000.00000 48 D9 0.10246 -0.10992 0.000001000.00000 49 D10 0.00045 -0.09674 0.000001000.00000 50 D11 -0.17632 0.30046 0.000001000.00000 51 D12 0.04180 0.31320 0.000001000.00000 52 D13 0.00683 0.28449 0.000001000.00000 53 D14 -0.11062 0.30051 0.000001000.00000 54 D15 0.10750 0.31325 0.000001000.00000 55 D16 0.07254 0.28454 0.000001000.00000 56 D17 -0.20094 0.27597 0.000001000.00000 57 D18 0.01718 0.28871 0.000001000.00000 58 D19 -0.01779 0.26000 0.000001000.00000 59 D20 0.11987 -0.16332 0.000001000.00000 60 D21 0.04650 -0.17314 0.000001000.00000 61 D22 0.09614 -0.16779 0.000001000.00000 62 D23 0.02277 -0.17762 0.000001000.00000 63 D24 -0.07346 -0.15390 0.000001000.00000 64 D25 -0.14682 -0.16372 0.000001000.00000 65 D26 -0.07591 0.00594 0.000001000.00000 66 D27 0.01389 -0.02095 0.000001000.00000 67 D28 -0.00595 0.01507 0.000001000.00000 68 D29 0.08385 -0.01182 0.000001000.00000 RFO step: Lambda0=1.083205658D-03 Lambda=-7.59915634D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10920038 RMS(Int)= 0.00663884 Iteration 2 RMS(Cart)= 0.01653783 RMS(Int)= 0.00081559 Iteration 3 RMS(Cart)= 0.00021681 RMS(Int)= 0.00080688 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00080688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47766 0.00624 0.00000 0.01443 0.01443 2.49209 R2 2.03781 -0.00265 0.00000 -0.01423 -0.01423 2.02359 R3 2.02629 0.00149 0.00000 0.00663 0.00663 2.03291 R4 2.90048 -0.01006 0.00000 -0.06755 -0.06755 2.83293 R5 2.02989 -0.00093 0.00000 -0.00173 -0.00173 2.02816 R6 2.86970 0.01891 0.00000 0.13373 0.13373 3.00343 R7 2.05113 -0.00065 0.00000 -0.00018 -0.00018 2.05095 R8 2.05209 0.00051 0.00000 -0.00078 -0.00078 2.05131 R9 2.90592 -0.01050 0.00000 -0.06920 -0.06920 2.83672 R10 2.04759 -0.00050 0.00000 -0.00164 -0.00164 2.04595 R11 2.05331 0.00092 0.00000 -0.00006 -0.00006 2.05325 R12 2.47892 0.00479 0.00000 0.01189 0.01189 2.49080 R13 2.03456 0.00003 0.00000 0.00071 0.00071 2.03527 R14 2.03010 0.00017 0.00000 0.00054 0.00054 2.03063 R15 2.04626 -0.00630 0.00000 -0.02839 -0.02839 2.01787 A1 2.10653 0.00305 0.00000 0.02734 0.02700 2.13353 A2 2.16390 -0.00479 0.00000 -0.04869 -0.04903 2.11487 A3 2.01266 0.00175 0.00000 0.02196 0.02162 2.03428 A4 2.16347 -0.00003 0.00000 0.00688 0.00682 2.17029 A5 2.09160 0.00029 0.00000 -0.00724 -0.00729 2.08431 A6 2.02784 -0.00026 0.00000 -0.00007 -0.00013 2.02771 A7 1.95958 0.00705 0.00000 0.06431 0.06316 2.02274 A8 1.93318 -0.00207 0.00000 -0.02787 -0.02657 1.90661 A9 1.85518 -0.00071 0.00000 0.04650 0.04461 1.89979 A10 1.96401 -0.00578 0.00000 -0.08826 -0.08797 1.87603 A11 1.88281 0.00011 0.00000 0.00329 -0.00012 1.88269 A12 1.86228 0.00148 0.00000 0.00838 0.00800 1.87028 A13 1.96597 0.00766 0.00000 0.06435 0.06464 2.03061 A14 1.96013 -0.00607 0.00000 -0.07759 -0.07774 1.88239 A15 1.89398 -0.00138 0.00000 -0.02751 -0.02913 1.86485 A16 1.92472 -0.00141 0.00000 -0.00853 -0.00724 1.91748 A17 1.86620 -0.00201 0.00000 0.01985 0.01989 1.88609 A18 1.84611 0.00310 0.00000 0.03180 0.03028 1.87639 A19 2.17614 -0.00051 0.00000 0.00016 -0.00080 2.17534 A20 2.00382 0.00126 0.00000 0.02352 0.02258 2.02640 A21 2.09688 -0.00045 0.00000 -0.01513 -0.01612 2.08077 A22 2.13477 -0.00108 0.00000 -0.01371 -0.01469 2.12008 A23 2.13130 -0.00043 0.00000 -0.00345 -0.00443 2.12687 A24 2.01472 0.00171 0.00000 0.02245 0.02148 2.03620 D1 -3.13189 -0.00080 0.00000 -0.04047 -0.04044 3.11086 D2 0.03588 -0.00113 0.00000 -0.01990 -0.01992 0.01596 D3 -0.00563 0.00001 0.00000 0.01008 0.01010 0.00447 D4 -3.12105 -0.00032 0.00000 0.03065 0.03062 -3.09043 D5 -2.01425 -0.00248 0.00000 -0.12441 -0.12546 -2.13971 D6 2.05699 0.00137 0.00000 -0.03481 -0.03498 2.02201 D7 0.04058 0.00106 0.00000 -0.05667 -0.05540 -0.01482 D8 1.10205 -0.00215 0.00000 -0.14440 -0.14548 0.95657 D9 -1.10990 0.00170 0.00000 -0.05479 -0.05500 -1.16490 D10 -3.12631 0.00139 0.00000 -0.07666 -0.07542 3.08145 D11 -0.83211 0.00083 0.00000 0.24569 0.24624 -0.58587 D12 1.35378 0.00018 0.00000 0.22338 0.22294 1.57672 D13 -2.89487 -0.00040 0.00000 0.20018 0.20125 -2.69362 D14 1.36316 -0.00092 0.00000 0.18903 0.18868 1.55184 D15 -2.73413 -0.00157 0.00000 0.16673 0.16538 -2.56876 D16 -0.69960 -0.00215 0.00000 0.14353 0.14368 -0.55592 D17 -2.87045 -0.00238 0.00000 0.15033 0.15062 -2.71983 D18 -0.68456 -0.00302 0.00000 0.12803 0.12732 -0.55724 D19 1.34997 -0.00360 0.00000 0.10482 0.10563 1.45560 D20 1.86101 -0.00218 0.00000 -0.14952 -0.15027 1.71073 D21 -1.40181 0.00068 0.00000 -0.06915 -0.06921 -1.47102 D22 -0.34403 0.00112 0.00000 -0.08911 -0.08964 -0.43367 D23 2.67634 0.00398 0.00000 -0.00875 -0.00858 2.66776 D24 -2.34317 -0.00073 0.00000 -0.13313 -0.13289 -2.47607 D25 0.67720 0.00213 0.00000 -0.05276 -0.05183 0.62537 D26 -0.04577 0.00120 0.00000 0.04231 0.04182 -0.00395 D27 -3.10963 -0.00205 0.00000 -0.04447 -0.04496 3.12859 D28 -3.06009 -0.00191 0.00000 -0.04462 -0.04413 -3.10423 D29 0.15923 -0.00516 0.00000 -0.13141 -0.13091 0.02832 Item Value Threshold Converged? Maximum Force 0.018910 0.000450 NO RMS Force 0.003925 0.000300 NO Maximum Displacement 0.363832 0.001800 NO RMS Displacement 0.116813 0.001200 NO Predicted change in Energy=-3.494805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611198 0.893080 2.267733 2 6 0 -0.154561 0.300421 1.372472 3 6 0 0.140675 -1.034629 0.757784 4 6 0 0.245195 -1.060821 -0.827908 5 6 0 -0.649632 -0.111325 -1.570285 6 6 0 -0.274470 1.064040 -2.034072 7 1 0 0.381918 1.860807 2.664755 8 1 0 -1.031796 0.803590 1.013087 9 1 0 -1.654077 -0.453227 -1.755101 10 1 0 0.728460 1.425852 -1.900233 11 1 0 -0.946249 1.700163 -2.567254 12 1 0 1.521433 0.435049 2.612642 13 1 0 -0.632712 -1.739672 1.045363 14 1 0 1.078159 -1.406120 1.159580 15 1 0 1.278232 -0.878095 -1.095524 16 1 0 -0.000309 -2.071254 -1.143039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318758 0.000000 3 C 2.493471 1.499121 0.000000 4 C 3.678951 2.618102 1.589349 0.000000 5 C 4.162800 3.012382 2.626211 1.501127 0.000000 6 C 4.395356 3.493141 3.517274 2.497982 1.318077 7 H 1.070836 2.095855 3.475383 4.555579 4.784241 8 H 2.069196 1.073256 2.195204 2.914790 2.767116 9 H 4.809076 3.549401 3.142254 2.199112 1.077017 10 H 4.203515 3.571683 3.669403 2.750812 2.090674 11 H 5.143358 4.255290 4.440313 3.473888 2.088880 12 H 1.075771 2.089282 2.739880 3.962801 4.744357 13 H 3.157987 2.120756 1.085317 2.177316 3.081138 14 H 2.594683 2.115940 1.085505 2.182468 3.480505 15 H 3.859209 3.087523 2.180204 1.082669 2.128378 16 H 4.560108 3.460698 2.169700 1.086534 2.108431 6 7 8 9 10 6 C 0.000000 7 H 4.810889 0.000000 8 H 3.150643 2.417499 0.000000 9 H 2.069599 5.388428 3.103174 0.000000 10 H 1.074565 4.598738 3.460223 3.037843 0.000000 11 H 1.067813 5.400347 3.691884 2.407842 1.823407 12 H 5.021239 1.825924 3.035354 5.472666 4.687914 13 H 4.179959 4.076193 2.574586 3.246648 4.533196 14 H 4.258016 3.663757 3.058789 4.107126 4.183875 15 H 2.657752 4.737579 3.551131 3.035456 2.501595 16 H 3.270959 5.486939 3.738660 2.393236 3.651602 11 12 13 14 15 11 H 0.000000 12 H 5.875482 0.000000 13 H 4.998177 3.438911 0.000000 14 H 5.257044 2.387003 1.746821 0.000000 15 H 3.709680 3.941317 2.996234 2.324721 0.000000 16 H 4.140867 4.764702 2.301953 2.628222 1.749443 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 2.381665 0.785929 -0.187612 2 6 0 1.326292 0.276771 0.417425 3 6 0 0.730399 -1.060760 0.096042 4 6 0 -0.800846 -1.054209 -0.329726 5 6 0 -1.669990 -0.020286 0.325233 6 6 0 -1.999748 1.134419 -0.218128 7 1 0 2.763015 1.757868 0.050291 8 1 0 0.817235 0.854657 1.164945 9 1 0 -2.068493 -0.279452 1.291667 10 1 0 -1.650616 1.414853 -1.194936 11 1 0 -2.631747 1.833556 0.283875 12 1 0 2.885092 0.250878 -0.973465 13 1 0 0.826144 -1.711679 0.959205 14 1 0 1.298535 -1.513097 -0.710763 15 1 0 -0.845670 -0.944288 -1.405867 16 1 0 -1.200129 -2.034474 -0.084351 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9420511 2.1522954 1.7400002 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 218.0704175842 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= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.002656 -0.005233 0.007444 Ang= 1.09 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=4723068. 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) = -231.685532370 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0018 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 0.001602981 -0.004070923 -0.004264474 2 6 0.004045597 0.009811182 -0.003186601 3 6 -0.002414711 -0.007262489 -0.007201553 4 6 0.005445014 -0.004036839 0.010179118 5 6 -0.004276650 0.004162014 -0.002524914 6 6 0.002744733 -0.004868990 0.002435266 7 1 -0.001509243 0.000759111 0.001565667 8 1 -0.001879902 -0.000816530 0.001028230 9 1 -0.000768558 0.001261872 0.002710848 10 1 -0.000355452 0.000799032 0.000424024 11 1 -0.002448119 0.002543080 -0.002223680 12 1 -0.000667757 0.000757219 0.001329452 13 1 -0.001631847 0.000492052 0.000913473 14 1 -0.001448646 -0.001897918 -0.001383080 15 1 0.000080909 0.002188181 -0.000464232 16 1 0.003481650 0.000179946 0.000662455 ------------------------------------------------------------------- Cartesian Forces: Max 0.010179118 RMS 0.003444350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010953133 RMS 0.002594751 Search for a saddle point. Step number 26 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00285 0.00430 0.01304 0.01773 0.02324 Eigenvalues --- 0.03040 0.03667 0.04151 0.04592 0.05081 Eigenvalues --- 0.05365 0.05877 0.06432 0.08962 0.09768 Eigenvalues --- 0.13224 0.13345 0.15450 0.16023 0.16061 Eigenvalues --- 0.16143 0.16400 0.16673 0.21907 0.22167 Eigenvalues --- 0.22301 0.25090 0.25329 0.27789 0.34007 Eigenvalues --- 0.36078 0.36443 0.36516 0.36692 0.36718 Eigenvalues --- 0.36762 0.36808 0.36854 0.39431 0.55222 Eigenvalues --- 0.58404 0.843351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D15 D18 D7 D9 1 0.29849 -0.28300 -0.26767 0.26253 0.26178 D5 D12 D16 D14 D19 1 0.25639 -0.25466 -0.24720 -0.24707 -0.23188 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25400 0.00259 0.00297 -0.00285 2 R2 -0.14146 -0.00841 -0.00283 0.00430 3 R3 0.30252 0.00543 0.00140 0.01304 4 R4 -0.27020 -0.01990 0.00248 0.01773 5 R5 0.00019 -0.00350 0.00070 0.02324 6 R6 0.21383 0.02409 0.00101 0.03040 7 R7 0.09472 -0.00282 0.00008 0.03667 8 R8 -0.00004 0.00033 0.00130 0.04151 9 R9 -0.27030 -0.02498 -0.00016 0.04592 10 R10 -0.02988 -0.00460 0.00077 0.05081 11 R11 0.10416 0.00340 -0.00054 0.05365 12 R12 0.25403 0.00160 -0.00270 0.05877 13 R13 0.00000 0.00069 0.00108 0.06432 14 R14 0.00000 0.00008 0.00339 0.08962 15 R15 -0.26273 -0.01680 0.00066 0.09768 16 A1 0.19471 0.02076 0.00056 0.13224 17 A2 -0.20998 -0.02646 0.00100 0.13345 18 A3 0.01270 0.00507 0.00562 0.15450 19 A4 0.01979 -0.00798 0.00017 0.16023 20 A5 -0.06017 -0.00729 0.00123 0.16061 21 A6 0.04331 0.01386 0.00165 0.16143 22 A7 0.01936 -0.03071 -0.00062 0.16400 23 A8 0.14670 0.00548 -0.00337 0.16673 24 A9 0.01515 0.02102 0.00060 0.21907 25 A10 -0.18024 -0.01872 0.00101 0.22167 26 A11 -0.01533 0.00856 0.00101 0.22301 27 A12 0.01101 0.01761 -0.00389 0.25090 28 A13 0.02992 -0.03553 0.01027 0.25329 29 A14 -0.13303 -0.03312 0.00364 0.27789 30 A15 -0.11470 0.01431 -0.00022 0.34007 31 A16 0.22609 0.01251 0.00433 0.36078 32 A17 -0.09319 0.00953 -0.00034 0.36443 33 A18 0.08292 0.03867 0.00246 0.36516 34 A19 0.01784 -0.00307 0.00061 0.36692 35 A20 0.04151 0.00383 -0.00012 0.36718 36 A21 -0.06183 -0.00267 -0.00123 0.36762 37 A22 -0.06058 -0.00970 -0.00199 0.36808 38 A23 -0.00577 0.00059 0.00075 0.36854 39 A24 0.06702 0.00980 0.00316 0.39431 40 D1 0.03873 -0.02824 -0.01281 0.55222 41 D2 -0.04066 0.00907 0.00155 0.58404 42 D3 0.12877 -0.00634 -0.00392 0.84335 43 D4 0.04938 0.03097 0.000001000.00000 44 D5 -0.07847 0.25639 0.000001000.00000 45 D6 0.03033 0.29849 0.000001000.00000 46 D7 -0.07319 0.26253 0.000001000.00000 47 D8 -0.00393 0.21968 0.000001000.00000 48 D9 0.10487 0.26178 0.000001000.00000 49 D10 0.00135 0.22582 0.000001000.00000 50 D11 -0.18643 -0.21873 0.000001000.00000 51 D12 0.02732 -0.25466 0.000001000.00000 52 D13 0.00120 -0.21886 0.000001000.00000 53 D14 -0.12174 -0.24707 0.000001000.00000 54 D15 0.09202 -0.28300 0.000001000.00000 55 D16 0.06590 -0.24720 0.000001000.00000 56 D17 -0.20763 -0.23175 0.000001000.00000 57 D18 0.00613 -0.26767 0.000001000.00000 58 D19 -0.01999 -0.23188 0.000001000.00000 59 D20 0.12726 0.08006 0.000001000.00000 60 D21 0.05310 0.02376 0.000001000.00000 61 D22 0.09762 0.14095 0.000001000.00000 62 D23 0.02345 0.08464 0.000001000.00000 63 D24 -0.07280 0.08231 0.000001000.00000 64 D25 -0.14696 0.02601 0.000001000.00000 65 D26 -0.07801 -0.06207 0.000001000.00000 66 D27 0.01420 0.03210 0.000001000.00000 67 D28 -0.00397 -0.00427 0.000001000.00000 68 D29 0.08824 0.08989 0.000001000.00000 RFO step: Lambda0=1.869398427D-03 Lambda=-3.12864502D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11997048 RMS(Int)= 0.01981894 Iteration 2 RMS(Cart)= 0.03067078 RMS(Int)= 0.00074643 Iteration 3 RMS(Cart)= 0.00088298 RMS(Int)= 0.00057503 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00057503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49209 -0.00241 0.00000 -0.00608 -0.00608 2.48601 R2 2.02359 0.00159 0.00000 0.01418 0.01418 2.03777 R3 2.03291 -0.00046 0.00000 -0.00861 -0.00861 2.02430 R4 2.83293 0.00398 0.00000 0.03730 0.03730 2.87023 R5 2.02816 0.00081 0.00000 0.00501 0.00501 2.03317 R6 3.00343 -0.01095 0.00000 -0.07487 -0.07487 2.92857 R7 2.05095 0.00109 0.00000 0.00546 0.00546 2.05642 R8 2.05131 -0.00111 0.00000 -0.00159 -0.00159 2.04972 R9 2.83672 0.00510 0.00000 0.04265 0.04265 2.87937 R10 2.04595 0.00056 0.00000 0.00679 0.00679 2.05274 R11 2.05325 -0.00115 0.00000 -0.00483 -0.00483 2.04842 R12 2.49080 -0.00160 0.00000 -0.00442 -0.00442 2.48638 R13 2.03527 -0.00015 0.00000 -0.00075 -0.00075 2.03452 R14 2.03063 -0.00001 0.00000 -0.00013 -0.00013 2.03050 R15 2.01787 0.00417 0.00000 0.02889 0.02889 2.04676 A1 2.13353 -0.00136 0.00000 -0.03197 -0.03226 2.10127 A2 2.11487 0.00201 0.00000 0.04382 0.04353 2.15840 A3 2.03428 -0.00059 0.00000 -0.01052 -0.01082 2.02347 A4 2.17029 -0.00023 0.00000 0.00872 0.00776 2.17805 A5 2.08431 0.00050 0.00000 0.01438 0.01341 2.09772 A6 2.02771 -0.00021 0.00000 -0.01993 -0.02087 2.00684 A7 2.02274 -0.00850 0.00000 0.00075 0.00032 2.02306 A8 1.90661 0.00222 0.00000 0.00447 0.00378 1.91039 A9 1.89979 0.00335 0.00000 -0.02972 -0.02988 1.86990 A10 1.87603 0.00346 0.00000 0.04706 0.04678 1.92281 A11 1.88269 0.00106 0.00000 -0.00618 -0.00633 1.87636 A12 1.87028 -0.00121 0.00000 -0.01753 -0.01757 1.85271 A13 2.03061 -0.00888 0.00000 0.00092 0.00058 2.03119 A14 1.88239 0.00345 0.00000 0.06100 0.06087 1.94326 A15 1.86485 0.00155 0.00000 -0.00392 -0.00375 1.86109 A16 1.91748 0.00205 0.00000 -0.01025 -0.01116 1.90632 A17 1.88609 0.00357 0.00000 -0.00877 -0.00889 1.87720 A18 1.87639 -0.00140 0.00000 -0.04380 -0.04392 1.83246 A19 2.17534 -0.00015 0.00000 0.00515 0.00367 2.17900 A20 2.02640 0.00003 0.00000 -0.01150 -0.01296 2.01344 A21 2.08077 0.00016 0.00000 0.00984 0.00834 2.08910 A22 2.12008 0.00062 0.00000 0.01639 0.01478 2.13486 A23 2.12687 -0.00012 0.00000 -0.00089 -0.00251 2.12436 A24 2.03620 -0.00049 0.00000 -0.01631 -0.01794 2.01827 D1 3.11086 0.00215 0.00000 0.06383 0.06426 -3.10806 D2 0.01596 0.00065 0.00000 -0.02035 -0.02079 -0.00483 D3 0.00447 -0.00010 0.00000 0.01751 0.01795 0.02241 D4 -3.09043 -0.00160 0.00000 -0.06667 -0.06710 3.12565 D5 -2.13971 0.00022 0.00000 -0.25807 -0.25788 -2.39758 D6 2.02201 -0.00006 0.00000 -0.32412 -0.32371 1.69830 D7 -0.01482 -0.00173 0.00000 -0.28891 -0.28858 -0.30340 D8 0.95657 0.00170 0.00000 -0.17555 -0.17598 0.78059 D9 -1.16490 0.00142 0.00000 -0.24160 -0.24182 -1.40672 D10 3.08145 -0.00026 0.00000 -0.20639 -0.20669 2.87477 D11 -0.58587 -0.00104 0.00000 0.05115 0.05072 -0.53515 D12 1.57672 -0.00191 0.00000 0.08780 0.08794 1.66467 D13 -2.69362 -0.00107 0.00000 0.06484 0.06461 -2.62902 D14 1.55184 -0.00127 0.00000 0.09402 0.09397 1.64580 D15 -2.56876 -0.00213 0.00000 0.13067 0.13119 -2.43757 D16 -0.55592 -0.00130 0.00000 0.10771 0.10785 -0.44807 D17 -2.71983 -0.00039 0.00000 0.09429 0.09401 -2.62582 D18 -0.55724 -0.00126 0.00000 0.13094 0.13123 -0.42601 D19 1.45560 -0.00043 0.00000 0.10798 0.10789 1.56349 D20 1.71073 0.00048 0.00000 0.03027 0.03037 1.74111 D21 -1.47102 0.00151 0.00000 0.13296 0.13256 -1.33845 D22 -0.43367 0.00081 0.00000 -0.04400 -0.04344 -0.47711 D23 2.66776 0.00184 0.00000 0.05869 0.05875 2.72651 D24 -2.47607 -0.00068 0.00000 0.01910 0.01918 -2.45688 D25 0.62537 0.00035 0.00000 0.12179 0.12137 0.74674 D26 -0.00395 -0.00017 0.00000 0.08243 0.08268 0.07873 D27 3.12859 0.00041 0.00000 -0.02825 -0.02784 3.10075 D28 -3.10423 -0.00123 0.00000 -0.02277 -0.02317 -3.12740 D29 0.02832 -0.00065 0.00000 -0.13345 -0.13369 -0.10538 Item Value Threshold Converged? Maximum Force 0.010953 0.000450 NO RMS Force 0.002595 0.000300 NO Maximum Displacement 0.494606 0.001800 NO RMS Displacement 0.143562 0.001200 NO Predicted change in Energy=-5.265918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549988 0.850029 2.368365 2 6 0 -0.080509 0.343266 1.330911 3 6 0 0.212431 -1.014896 0.717305 4 6 0 0.238802 -1.066917 -0.831328 5 6 0 -0.672822 -0.085296 -1.557283 6 6 0 -0.281138 1.053531 -2.087207 7 1 0 0.262698 1.810475 2.765633 8 1 0 -0.891398 0.882976 0.874015 9 1 0 -1.716664 -0.348615 -1.570418 10 1 0 0.750750 1.352342 -2.108636 11 1 0 -0.966558 1.696717 -2.625365 12 1 0 1.354125 0.355239 2.874376 13 1 0 -0.492346 -1.747617 1.105385 14 1 0 1.191152 -1.320929 1.070785 15 1 0 1.250618 -0.964775 -1.213113 16 1 0 -0.067663 -2.067669 -1.113424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315539 0.000000 3 C 2.513541 1.518859 0.000000 4 C 3.742933 2.601126 1.549731 0.000000 5 C 4.216729 2.979290 2.611815 1.523696 0.000000 6 C 4.536992 3.496892 3.519557 2.518703 1.315736 7 H 1.078339 2.080605 3.490114 4.606309 4.812146 8 H 2.076478 1.075909 2.201116 2.826239 2.626125 9 H 4.699837 3.401973 3.065781 2.210444 1.076623 10 H 4.509563 3.679634 3.725526 2.783239 2.096986 11 H 5.287166 4.274228 4.462768 3.508437 2.098248 12 H 1.071215 2.107273 2.798873 4.122949 4.893075 13 H 3.070723 2.142957 1.088209 2.179171 3.144151 14 H 2.609188 2.110529 1.084665 2.142318 3.450787 15 H 4.075706 3.155144 2.192454 1.086261 2.142792 16 H 4.584464 3.433300 2.130341 1.083976 2.119677 6 7 8 9 10 6 C 0.000000 7 H 4.941535 0.000000 8 H 3.028256 2.402168 0.000000 9 H 2.072153 5.232675 2.858870 0.000000 10 H 1.074495 4.920018 3.437027 3.044843 0.000000 11 H 1.083099 5.530539 3.593533 2.420528 1.826129 12 H 5.270578 1.822293 3.053248 5.448060 5.117488 13 H 4.252491 3.998316 2.670729 3.258233 4.635188 14 H 4.216468 3.679705 3.038573 4.046819 4.177206 15 H 2.680275 4.950598 3.515468 3.051571 2.533942 16 H 3.276539 5.495109 3.651679 2.425530 3.654685 11 12 13 14 15 11 H 0.000000 12 H 6.118192 0.000000 13 H 5.099686 3.310708 0.000000 14 H 5.236737 2.467598 1.737074 0.000000 15 H 3.740837 4.296593 3.004363 2.312265 0.000000 16 H 4.155066 4.877962 2.281645 2.629259 1.721678 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 2.460364 0.756494 -0.152091 2 6 0 1.303583 0.338369 0.314464 3 6 0 0.716486 -1.040392 0.066944 4 6 0 -0.797610 -1.082896 -0.260732 5 6 0 -1.656873 0.007964 0.366438 6 6 0 -2.062841 1.094950 -0.253895 7 1 0 2.823869 1.741535 0.093618 8 1 0 0.713683 0.976223 0.949083 9 1 0 -1.883323 -0.126468 1.410356 10 1 0 -1.871480 1.266337 -1.297230 11 1 0 -2.704411 1.820913 0.230324 12 1 0 3.098502 0.163655 -0.775647 13 1 0 0.934876 -1.685125 0.915958 14 1 0 1.245489 -1.465876 -0.778998 15 1 0 -0.969612 -1.101406 -1.333130 16 1 0 -1.166242 -2.036720 0.098897 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1350719 2.0922387 1.6990745 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 217.5941479447 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= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 0.020449 -0.003550 -0.002829 Ang= 2.40 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=4722848. 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) = -231.683283584 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0019 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 -0.004627981 0.007662450 0.000403684 2 6 -0.003435682 -0.005531888 -0.005395705 3 6 0.007554483 0.004808871 0.011707974 4 6 -0.002620575 -0.003163781 -0.015171940 5 6 -0.000084276 -0.000841035 0.013133378 6 6 -0.001766364 -0.000597035 -0.014557229 7 1 0.001588224 -0.002868514 -0.000082283 8 1 0.002092556 0.001126971 0.002126177 9 1 -0.000106010 -0.000131747 -0.001590964 10 1 -0.000049512 0.000333235 0.002976802 11 1 0.003003888 -0.002434308 0.006653363 12 1 0.002268259 -0.002329887 -0.001119047 13 1 -0.002682222 0.003555866 -0.002848294 14 1 -0.000490699 -0.003615119 0.000440361 15 1 -0.000529151 0.005761407 0.005086866 16 1 -0.000114937 -0.001735489 -0.001763141 ------------------------------------------------------------------- Cartesian Forces: Max 0.015171940 RMS 0.005031531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006652393 RMS 0.002309072 Search for a saddle point. Step number 27 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00017 0.00298 0.01298 0.01909 0.02362 Eigenvalues --- 0.03064 0.03641 0.04135 0.04606 0.05094 Eigenvalues --- 0.05329 0.06071 0.06429 0.09035 0.09899 Eigenvalues --- 0.13285 0.13403 0.15587 0.16023 0.16071 Eigenvalues --- 0.16178 0.16422 0.16687 0.21927 0.22122 Eigenvalues --- 0.22286 0.25131 0.25503 0.27830 0.34007 Eigenvalues --- 0.36126 0.36443 0.36549 0.36693 0.36718 Eigenvalues --- 0.36763 0.36821 0.36885 0.39426 0.54833 Eigenvalues --- 0.58396 0.843261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D6 D10 D8 D14 1 0.28277 0.27029 0.26708 0.26603 -0.26255 D15 D16 D7 D5 D17 1 -0.26065 -0.25586 0.25460 0.25355 -0.25280 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25420 -0.00046 0.00402 0.00017 2 R2 -0.14183 0.00036 -0.00167 0.00298 3 R3 0.30277 0.00185 0.00175 0.01298 4 R4 -0.27119 -0.00096 0.00216 0.01909 5 R5 0.00004 0.00145 -0.00160 0.02362 6 R6 0.21591 -0.01843 -0.00124 0.03064 7 R7 0.09460 0.00321 0.00234 0.03641 8 R8 0.00000 -0.00004 -0.00198 0.04135 9 R9 -0.27140 0.00636 0.00130 0.04606 10 R10 -0.03006 0.00084 0.00321 0.05094 11 R11 0.10430 -0.00007 -0.00043 0.05329 12 R12 0.25419 0.00007 0.00610 0.06071 13 R13 0.00001 -0.00018 -0.00081 0.06429 14 R14 0.00001 -0.00002 -0.00333 0.09035 15 R15 -0.26349 0.00181 -0.00056 0.09899 16 A1 0.19665 0.00162 0.00110 0.13285 17 A2 -0.20994 0.00060 -0.00244 0.13403 18 A3 0.01410 -0.00217 -0.00544 0.15587 19 A4 0.01783 0.00094 0.00004 0.16023 20 A5 -0.06223 0.00121 -0.00146 0.16071 21 A6 0.04211 -0.00254 -0.00339 0.16178 22 A7 0.02042 -0.02589 0.00318 0.16422 23 A8 0.14795 0.00562 0.00274 0.16687 24 A9 0.01632 0.01206 -0.00271 0.21927 25 A10 -0.18235 -0.00101 -0.00018 0.22122 26 A11 -0.01475 0.00673 0.00096 0.22286 27 A12 0.01474 0.00551 0.00263 0.25131 28 A13 0.02915 -0.01969 -0.00676 0.25503 29 A14 -0.13711 0.00533 -0.00369 0.27830 30 A15 -0.11547 -0.00949 -0.00011 0.34007 31 A16 0.22371 0.00981 -0.00368 0.36126 32 A17 -0.09297 0.00998 0.00044 0.36443 33 A18 0.08915 0.00628 -0.00346 0.36549 34 A19 0.01991 0.00328 -0.00048 0.36693 35 A20 0.04403 -0.00551 -0.00005 0.36718 36 A21 -0.05990 0.00229 0.00020 0.36763 37 A22 -0.05836 -0.00170 0.00171 0.36821 38 A23 -0.00312 0.00023 -0.00438 0.36885 39 A24 0.07008 -0.00068 0.00137 0.39426 40 D1 0.03618 0.00704 -0.00806 0.54833 41 D2 -0.03916 -0.00612 0.00127 0.58396 42 D3 0.12750 0.01278 -0.00139 0.84326 43 D4 0.05216 -0.00038 0.000001000.00000 44 D5 -0.07249 0.25355 0.000001000.00000 45 D6 0.03386 0.27029 0.000001000.00000 46 D7 -0.06633 0.25460 0.000001000.00000 47 D8 0.00139 0.26603 0.000001000.00000 48 D9 0.10774 0.28277 0.000001000.00000 49 D10 0.00754 0.26708 0.000001000.00000 50 D11 -0.17625 -0.24895 0.000001000.00000 51 D12 0.03835 -0.24705 0.000001000.00000 52 D13 0.01056 -0.24226 0.000001000.00000 53 D14 -0.11349 -0.26255 0.000001000.00000 54 D15 0.10111 -0.26065 0.000001000.00000 55 D16 0.07333 -0.25586 0.000001000.00000 56 D17 -0.19938 -0.25280 0.000001000.00000 57 D18 0.01522 -0.25090 0.000001000.00000 58 D19 -0.01257 -0.24611 0.000001000.00000 59 D20 0.12537 0.01676 0.000001000.00000 60 D21 0.05125 0.01565 0.000001000.00000 61 D22 0.09289 0.01671 0.000001000.00000 62 D23 0.01877 0.01559 0.000001000.00000 63 D24 -0.07423 -0.00066 0.000001000.00000 64 D25 -0.14835 -0.00178 0.000001000.00000 65 D26 -0.08186 0.02056 0.000001000.00000 66 D27 0.01265 -0.00201 0.000001000.00000 67 D28 -0.00119 0.02146 0.000001000.00000 68 D29 0.09332 -0.00110 0.000001000.00000 RFO step: Lambda0=4.109645890D-03 Lambda=-3.13916146D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14650060 RMS(Int)= 0.03853491 Iteration 2 RMS(Cart)= 0.05577800 RMS(Int)= 0.00162518 Iteration 3 RMS(Cart)= 0.00204453 RMS(Int)= 0.00046727 Iteration 4 RMS(Cart)= 0.00000307 RMS(Int)= 0.00046726 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48601 -0.00005 0.00000 0.00362 0.00362 2.48963 R2 2.03777 -0.00301 0.00000 -0.00823 -0.00823 2.02953 R3 2.02430 0.00225 0.00000 -0.00017 -0.00017 2.02413 R4 2.87023 -0.00297 0.00000 -0.01768 -0.01768 2.85255 R5 2.03317 -0.00191 0.00000 -0.00580 -0.00580 2.02737 R6 2.92857 0.00528 0.00000 0.05458 0.05458 2.98315 R7 2.05642 -0.00167 0.00000 -0.00887 -0.00887 2.04755 R8 2.04972 0.00072 0.00000 0.00084 0.00084 2.05056 R9 2.87937 -0.00611 0.00000 -0.03858 -0.03858 2.84079 R10 2.05274 -0.00174 0.00000 -0.00557 -0.00557 2.04717 R11 2.04842 0.00209 0.00000 0.00354 0.00354 2.05195 R12 2.48638 0.00000 0.00000 0.00126 0.00126 2.48764 R13 2.03452 0.00015 0.00000 0.00120 0.00120 2.03572 R14 2.03050 -0.00001 0.00000 0.00024 0.00024 2.03074 R15 2.04676 -0.00665 0.00000 -0.01899 -0.01899 2.02777 A1 2.10127 0.00333 0.00000 0.01474 0.01473 2.11600 A2 2.15840 -0.00402 0.00000 -0.02437 -0.02438 2.13402 A3 2.02347 0.00070 0.00000 0.00971 0.00970 2.03317 A4 2.17805 -0.00242 0.00000 -0.00733 -0.00781 2.17024 A5 2.09772 -0.00129 0.00000 -0.00770 -0.00817 2.08954 A6 2.00684 0.00373 0.00000 0.01685 0.01637 2.02321 A7 2.02306 -0.00264 0.00000 0.02101 0.02105 2.04411 A8 1.91039 0.00057 0.00000 -0.00120 -0.00117 1.90922 A9 1.86990 0.00205 0.00000 -0.00981 -0.00978 1.86013 A10 1.92281 -0.00079 0.00000 -0.01126 -0.01130 1.91151 A11 1.87636 0.00090 0.00000 -0.00590 -0.00588 1.87048 A12 1.85271 0.00024 0.00000 0.00614 0.00609 1.85880 A13 2.03119 -0.00414 0.00000 0.00315 0.00283 2.03402 A14 1.94326 -0.00258 0.00000 -0.03799 -0.03805 1.90521 A15 1.86109 0.00301 0.00000 0.03424 0.03441 1.89550 A16 1.90632 0.00297 0.00000 -0.00520 -0.00566 1.90065 A17 1.87720 0.00002 0.00000 -0.01335 -0.01355 1.86365 A18 1.83246 0.00135 0.00000 0.02379 0.02418 1.85664 A19 2.17900 -0.00157 0.00000 -0.00719 -0.00742 2.17159 A20 2.01344 0.00149 0.00000 0.01443 0.01420 2.02764 A21 2.08910 0.00015 0.00000 -0.00511 -0.00534 2.08376 A22 2.13486 -0.00098 0.00000 -0.00285 -0.00491 2.12995 A23 2.12436 0.00028 0.00000 0.00218 0.00012 2.12448 A24 2.01827 0.00123 0.00000 0.01253 0.01048 2.02874 D1 -3.10806 -0.00014 0.00000 -0.04295 -0.04273 3.13239 D2 -0.00483 0.00051 0.00000 0.01804 0.01782 0.01299 D3 0.02241 0.00064 0.00000 -0.03326 -0.03304 -0.01063 D4 3.12565 0.00129 0.00000 0.02773 0.02751 -3.13003 D5 -2.39758 -0.00035 0.00000 -0.28844 -0.28825 -2.68583 D6 1.69830 0.00229 0.00000 -0.28848 -0.28835 1.40995 D7 -0.30340 0.00063 0.00000 -0.28987 -0.28974 -0.59314 D8 0.78059 -0.00088 0.00000 -0.34614 -0.34626 0.43433 D9 -1.40672 0.00176 0.00000 -0.34618 -0.34635 -1.75307 D10 2.87477 0.00010 0.00000 -0.34758 -0.34775 2.52702 D11 -0.53515 0.00030 0.00000 0.23971 0.23967 -0.29548 D12 1.66467 -0.00135 0.00000 0.20099 0.20124 1.86591 D13 -2.62902 0.00064 0.00000 0.22934 0.22917 -2.39985 D14 1.64580 -0.00168 0.00000 0.24506 0.24498 1.89078 D15 -2.43757 -0.00333 0.00000 0.20634 0.20655 -2.23102 D16 -0.44807 -0.00134 0.00000 0.23469 0.23448 -0.21359 D17 -2.62582 -0.00131 0.00000 0.24319 0.24315 -2.38267 D18 -0.42601 -0.00296 0.00000 0.20447 0.20473 -0.22129 D19 1.56349 -0.00096 0.00000 0.23282 0.23265 1.79614 D20 1.74111 -0.00035 0.00000 0.08697 0.08708 1.82819 D21 -1.33845 -0.00183 0.00000 0.04696 0.04691 -1.29155 D22 -0.47711 0.00394 0.00000 0.14146 0.14157 -0.33554 D23 2.72651 0.00246 0.00000 0.10145 0.10140 2.82791 D24 -2.45688 0.00088 0.00000 0.12311 0.12313 -2.33375 D25 0.74674 -0.00060 0.00000 0.08311 0.08296 0.82970 D26 0.07873 -0.00313 0.00000 -0.09424 -0.09412 -0.01539 D27 3.10075 0.00250 0.00000 0.03057 0.03068 3.13143 D28 -3.12740 -0.00155 0.00000 -0.05198 -0.05210 3.10369 D29 -0.10538 0.00407 0.00000 0.07282 0.07270 -0.03268 Item Value Threshold Converged? Maximum Force 0.006652 0.000450 NO RMS Force 0.002309 0.000300 NO Maximum Displacement 0.544512 0.001800 NO RMS Displacement 0.185163 0.001200 NO Predicted change in Energy= 2.436900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426059 0.795522 2.488817 2 6 0 -0.063880 0.347684 1.350797 3 6 0 0.334147 -0.958633 0.707594 4 6 0 0.179732 -1.065437 -0.859817 5 6 0 -0.696949 -0.038074 -1.519976 6 6 0 -0.249247 0.984495 -2.217713 7 1 0 0.112762 1.737953 2.897604 8 1 0 -0.780768 0.936496 0.811948 9 1 0 -1.758318 -0.159091 -1.380921 10 1 0 0.801224 1.165339 -2.354148 11 1 0 -0.915550 1.687935 -2.678858 12 1 0 1.151061 0.246557 3.054781 13 1 0 -0.204203 -1.771276 1.180664 14 1 0 1.383920 -1.109521 0.937095 15 1 0 1.161492 -1.034722 -1.316735 16 1 0 -0.240018 -2.037365 -1.101129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317455 0.000000 3 C 2.501652 1.509504 0.000000 4 C 3.838905 2.634971 1.578616 0.000000 5 C 4.245757 2.964949 2.621575 1.503282 0.000000 6 C 4.758485 3.629622 3.559989 2.496023 1.316405 7 H 1.073982 2.087261 3.480909 4.688463 4.829587 8 H 2.070796 1.072840 2.201236 2.779405 2.528770 9 H 4.545070 3.254263 3.062609 2.202056 1.077259 10 H 4.871532 3.891475 3.755487 2.756019 2.094890 11 H 5.413056 4.331250 4.475950 3.477012 2.090430 12 H 1.071124 2.095202 2.762086 4.241330 4.942121 13 H 2.949059 2.130406 1.083514 2.192983 3.246574 14 H 2.637144 2.095405 1.085109 2.163539 3.393407 15 H 4.286359 3.244735 2.188195 1.083314 2.118588 16 H 4.621323 3.425117 2.182844 1.085848 2.093176 6 7 8 9 10 6 C 0.000000 7 H 5.183167 0.000000 8 H 3.076307 2.406385 0.000000 9 H 2.070098 5.040386 2.639051 0.000000 10 H 1.074620 5.327548 3.546721 3.041799 0.000000 11 H 1.073052 5.670701 3.573311 2.409648 1.823692 12 H 5.504963 1.824016 3.039454 5.320197 5.497551 13 H 4.375531 3.919571 2.792921 3.402371 4.704199 14 H 4.123706 3.683415 2.981228 4.018728 4.043118 15 H 2.622820 5.152495 3.491326 3.048957 2.458920 16 H 3.221566 5.510657 3.577167 2.431344 3.593265 11 12 13 14 15 11 H 0.000000 12 H 6.262832 0.000000 13 H 5.231449 3.069317 0.000000 14 H 5.117464 2.525424 1.737636 0.000000 15 H 3.685422 4.555429 2.940176 2.266013 0.000000 16 H 4.101637 4.941962 2.297535 2.766302 1.736666 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 2.547925 0.723091 -0.117400 2 6 0 1.332268 0.362839 0.240490 3 6 0 0.735043 -0.998199 -0.023137 4 6 0 -0.837797 -1.086334 -0.125280 5 6 0 -1.613035 0.077401 0.426612 6 6 0 -2.198712 0.997871 -0.310028 7 1 0 2.919898 1.709320 0.088573 8 1 0 0.693177 1.067279 0.736789 9 1 0 -1.660693 0.150290 1.500345 10 1 0 -2.148881 0.985809 -1.383424 11 1 0 -2.749817 1.806502 0.130245 12 1 0 3.216083 0.056573 -0.623983 13 1 0 1.089037 -1.697420 0.725048 14 1 0 1.137095 -1.333910 -0.973460 15 1 0 -1.119042 -1.235928 -1.160699 16 1 0 -1.171010 -1.968525 0.413025 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5569026 1.9772105 1.6431325 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 216.9731764987 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= 8.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.026281 -0.009292 -0.002257 Ang= 3.21 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=4722761. 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) = -231.680765279 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 -0.003422758 0.001281976 -0.003172146 2 6 -0.001484925 0.005555974 -0.004150312 3 6 0.007481838 -0.003230092 -0.000811560 4 6 0.000334491 -0.004161633 0.000481643 5 6 -0.002545452 0.006750234 0.003600584 6 6 -0.000751764 0.000246470 -0.000955314 7 1 -0.000291127 -0.000992789 0.000811825 8 1 -0.001146465 0.000986379 0.001687630 9 1 0.000201470 -0.000746464 -0.000994055 10 1 -0.000020391 -0.001069231 -0.000750340 11 1 -0.000165361 0.000567027 0.000124572 12 1 0.002774812 -0.000984310 0.001136557 13 1 -0.003310617 -0.000087208 -0.001189189 14 1 -0.000816954 -0.004495227 -0.000152501 15 1 0.000532212 0.002135235 0.001495951 16 1 0.002630992 -0.001756342 0.002836655 ------------------------------------------------------------------- Cartesian Forces: Max 0.007481838 RMS 0.002516183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007044020 RMS 0.002071646 Search for a saddle point. Step number 28 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00133 0.00308 0.01295 0.01908 0.02347 Eigenvalues --- 0.03062 0.03667 0.04167 0.04593 0.05068 Eigenvalues --- 0.05323 0.06009 0.06405 0.09046 0.09974 Eigenvalues --- 0.13362 0.13399 0.15605 0.16023 0.16074 Eigenvalues --- 0.16188 0.16423 0.16713 0.21925 0.22161 Eigenvalues --- 0.22302 0.25128 0.25581 0.27842 0.34007 Eigenvalues --- 0.36125 0.36443 0.36549 0.36693 0.36718 Eigenvalues --- 0.36763 0.36823 0.36886 0.39428 0.54970 Eigenvalues --- 0.58400 0.843301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D5 D6 D8 D7 D12 1 0.28012 0.27170 0.27072 0.26468 -0.26317 D9 D11 D15 D10 D14 1 0.26230 -0.26228 -0.25572 0.25528 -0.25482 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25410 0.00127 0.00272 -0.00133 2 R2 -0.14164 -0.00028 -0.00081 0.00308 3 R3 0.30276 -0.00302 0.00022 0.01295 4 R4 -0.27076 -0.01591 -0.00043 0.01908 5 R5 0.00017 0.00053 -0.00060 0.02347 6 R6 0.21466 -0.00912 -0.00014 0.03062 7 R7 0.09480 0.00085 0.00056 0.03667 8 R8 -0.00001 0.00112 0.00248 0.04167 9 R9 -0.27050 -0.01116 -0.00086 0.04593 10 R10 -0.02993 0.00050 -0.00028 0.05068 11 R11 0.10421 0.00145 0.00020 0.05323 12 R12 0.25415 -0.00041 0.00291 0.06009 13 R13 -0.00001 0.00041 -0.00181 0.06405 14 R14 0.00000 0.00040 -0.00187 0.09046 15 R15 -0.26304 -0.00196 -0.00114 0.09974 16 A1 0.19605 0.00166 0.00179 0.13362 17 A2 -0.20959 -0.00192 0.00055 0.13399 18 A3 0.01364 0.00027 0.00103 0.15605 19 A4 0.01924 0.00667 0.00035 0.16023 20 A5 -0.06084 0.00424 -0.00028 0.16074 21 A6 0.04298 -0.01109 -0.00056 0.16188 22 A7 0.02022 -0.00896 0.00191 0.16423 23 A8 0.14925 0.00572 -0.00298 0.16713 24 A9 0.01715 -0.00800 -0.00189 0.21925 25 A10 -0.18271 0.00764 -0.00193 0.22161 26 A11 -0.01569 -0.00281 0.00093 0.22302 27 A12 0.01416 0.00721 0.00111 0.25128 28 A13 0.03023 -0.00947 0.01010 0.25581 29 A14 -0.13374 0.00191 0.00374 0.27842 30 A15 -0.11475 0.00739 -0.00026 0.34007 31 A16 0.22620 0.00345 -0.00050 0.36125 32 A17 -0.09078 -0.00618 -0.00048 0.36443 33 A18 0.08963 0.00393 0.00017 0.36549 34 A19 0.01921 -0.00131 0.00089 0.36693 35 A20 0.04289 -0.00148 0.00051 0.36718 36 A21 -0.06071 0.00252 -0.00091 0.36763 37 A22 -0.06119 0.00036 -0.00132 0.36823 38 A23 -0.00607 -0.00091 0.00011 0.36886 39 A24 0.06687 0.00050 0.00511 0.39428 40 D1 0.03788 -0.01741 -0.00924 0.54970 41 D2 -0.04027 -0.00750 -0.00013 0.58400 42 D3 0.12898 -0.00475 -0.00080 0.84330 43 D4 0.05083 0.00515 0.000001000.00000 44 D5 -0.06495 0.28012 0.000001000.00000 45 D6 0.03946 0.27170 0.000001000.00000 46 D7 -0.05925 0.26468 0.000001000.00000 47 D8 0.00931 0.27072 0.000001000.00000 48 D9 0.11372 0.26230 0.000001000.00000 49 D10 0.01502 0.25528 0.000001000.00000 50 D11 -0.17984 -0.26228 0.000001000.00000 51 D12 0.03625 -0.26317 0.000001000.00000 52 D13 0.00787 -0.25343 0.000001000.00000 53 D14 -0.11859 -0.25482 0.000001000.00000 54 D15 0.09749 -0.25572 0.000001000.00000 55 D16 0.06911 -0.24598 0.000001000.00000 56 D17 -0.20314 -0.24397 0.000001000.00000 57 D18 0.01294 -0.24487 0.000001000.00000 58 D19 -0.01543 -0.23513 0.000001000.00000 59 D20 0.12249 -0.00118 0.000001000.00000 60 D21 0.04805 0.01312 0.000001000.00000 61 D22 0.09139 0.00048 0.000001000.00000 62 D23 0.01696 0.01478 0.000001000.00000 63 D24 -0.07653 -0.00260 0.000001000.00000 64 D25 -0.15096 0.01170 0.000001000.00000 65 D26 -0.07893 -0.00153 0.000001000.00000 66 D27 0.01293 0.00793 0.000001000.00000 67 D28 -0.00102 -0.01631 0.000001000.00000 68 D29 0.09085 -0.00685 0.000001000.00000 RFO step: Lambda0=2.135185016D-03 Lambda=-1.41297214D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14374539 RMS(Int)= 0.01779173 Iteration 2 RMS(Cart)= 0.03427949 RMS(Int)= 0.00053775 Iteration 3 RMS(Cart)= 0.00091041 RMS(Int)= 0.00009475 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00009475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48963 -0.00164 0.00000 -0.00245 -0.00245 2.48718 R2 2.02953 -0.00048 0.00000 0.00108 0.00108 2.03061 R3 2.02413 0.00298 0.00000 0.00637 0.00637 2.03050 R4 2.85255 0.00443 0.00000 0.02862 0.02862 2.88116 R5 2.02737 0.00046 0.00000 0.00089 0.00089 2.02826 R6 2.98315 -0.00595 0.00000 -0.00468 -0.00468 2.97847 R7 2.04755 0.00119 0.00000 0.00186 0.00186 2.04941 R8 2.05056 -0.00020 0.00000 -0.00191 -0.00191 2.04865 R9 2.84079 0.00539 0.00000 0.02573 0.02573 2.86652 R10 2.04717 -0.00009 0.00000 0.00021 0.00021 2.04737 R11 2.05195 -0.00008 0.00000 -0.00282 -0.00282 2.04913 R12 2.48764 0.00032 0.00000 0.00091 0.00091 2.48855 R13 2.03572 -0.00024 0.00000 -0.00080 -0.00080 2.03493 R14 2.03074 -0.00010 0.00000 -0.00069 -0.00069 2.03005 R15 2.02777 0.00042 0.00000 0.00581 0.00581 2.03359 A1 2.11600 0.00073 0.00000 -0.00233 -0.00238 2.11362 A2 2.13402 -0.00026 0.00000 0.00447 0.00442 2.13844 A3 2.03317 -0.00047 0.00000 -0.00215 -0.00219 2.03097 A4 2.17024 -0.00181 0.00000 -0.01110 -0.01118 2.15906 A5 2.08954 -0.00098 0.00000 -0.00600 -0.00609 2.08346 A6 2.02321 0.00281 0.00000 0.01754 0.01746 2.04067 A7 2.04411 -0.00704 0.00000 -0.01514 -0.01530 2.02881 A8 1.90922 0.00226 0.00000 -0.00170 -0.00204 1.90718 A9 1.86013 0.00436 0.00000 0.02648 0.02651 1.88663 A10 1.91151 0.00061 0.00000 -0.01423 -0.01442 1.89710 A11 1.87048 0.00125 0.00000 0.01308 0.01315 1.88364 A12 1.85880 -0.00091 0.00000 -0.00633 -0.00628 1.85253 A13 2.03402 -0.00514 0.00000 -0.00731 -0.00730 2.02672 A14 1.90521 0.00087 0.00000 0.00336 0.00338 1.90860 A15 1.89550 -0.00161 0.00000 -0.02342 -0.02337 1.87213 A16 1.90065 0.00195 0.00000 0.00522 0.00519 1.90584 A17 1.86365 0.00431 0.00000 0.02211 0.02200 1.88565 A18 1.85664 0.00005 0.00000 0.00077 0.00063 1.85728 A19 2.17159 0.00107 0.00000 0.00688 0.00675 2.17834 A20 2.02764 -0.00065 0.00000 -0.00400 -0.00413 2.02351 A21 2.08376 -0.00040 0.00000 -0.00232 -0.00245 2.08131 A22 2.12995 -0.00069 0.00000 -0.00161 -0.00185 2.12810 A23 2.12448 0.00046 0.00000 0.00250 0.00226 2.12675 A24 2.02874 0.00023 0.00000 -0.00072 -0.00096 2.02778 D1 3.13239 0.00143 0.00000 0.03356 0.03348 -3.11732 D2 0.01299 0.00044 0.00000 0.00841 0.00849 0.02149 D3 -0.01063 0.00137 0.00000 0.01589 0.01580 0.00518 D4 -3.13003 0.00038 0.00000 -0.00927 -0.00918 -3.13921 D5 -2.68583 -0.00096 0.00000 -0.28236 -0.28240 -2.96823 D6 1.40995 0.00181 0.00000 -0.24926 -0.24932 1.16063 D7 -0.59314 -0.00052 0.00000 -0.25493 -0.25501 -0.84815 D8 0.43433 -0.00005 0.00000 -0.25832 -0.25824 0.17609 D9 -1.75307 0.00273 0.00000 -0.22522 -0.22517 -1.97824 D10 2.52702 0.00039 0.00000 -0.23090 -0.23086 2.29617 D11 -0.29548 0.00090 0.00000 0.18888 0.18883 -0.10665 D12 1.86591 0.00038 0.00000 0.19321 0.19313 2.05903 D13 -2.39985 0.00003 0.00000 0.18314 0.18303 -2.21681 D14 1.89078 -0.00106 0.00000 0.16199 0.16212 2.05290 D15 -2.23102 -0.00158 0.00000 0.16632 0.16642 -2.06460 D16 -0.21359 -0.00193 0.00000 0.15625 0.15632 -0.05727 D17 -2.38267 -0.00115 0.00000 0.15434 0.15436 -2.22831 D18 -0.22129 -0.00167 0.00000 0.15867 0.15865 -0.06263 D19 1.79614 -0.00202 0.00000 0.14860 0.14856 1.94470 D20 1.82819 0.00134 0.00000 0.07282 0.07286 1.90105 D21 -1.29155 0.00042 0.00000 0.04276 0.04280 -1.24875 D22 -0.33554 0.00240 0.00000 0.06943 0.06948 -0.26606 D23 2.82791 0.00148 0.00000 0.03936 0.03943 2.86734 D24 -2.33375 -0.00082 0.00000 0.05463 0.05453 -2.27922 D25 0.82970 -0.00174 0.00000 0.02457 0.02447 0.85417 D26 -0.01539 0.00058 0.00000 0.02056 0.02055 0.00516 D27 3.13143 -0.00011 0.00000 -0.02194 -0.02195 3.10948 D28 3.10369 0.00152 0.00000 0.05151 0.05151 -3.12798 D29 -0.03268 0.00083 0.00000 0.00901 0.00902 -0.02366 Item Value Threshold Converged? Maximum Force 0.007044 0.000450 NO RMS Force 0.002072 0.000300 NO Maximum Displacement 0.497244 0.001800 NO RMS Displacement 0.165660 0.001200 NO Predicted change in Energy= 9.891979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313795 0.733151 2.569277 2 6 0 -0.017994 0.374218 1.347248 3 6 0 0.457058 -0.914619 0.685605 4 6 0 0.158203 -1.058164 -0.855270 5 6 0 -0.692642 0.033981 -1.475159 6 6 0 -0.247674 0.952272 -2.307584 7 1 0 -0.063351 1.641162 3.002798 8 1 0 -0.660390 1.009675 0.768012 9 1 0 -1.734617 0.030668 -1.203401 10 1 0 0.780345 0.988189 -2.617279 11 1 0 -0.900611 1.688893 -2.742456 12 1 0 0.954846 0.137157 3.192482 13 1 0 0.024958 -1.763510 1.204075 14 1 0 1.529413 -0.989725 0.825899 15 1 0 1.093516 -1.131826 -1.397089 16 1 0 -0.353391 -2.003660 -0.997157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316157 0.000000 3 C 2.506768 1.524646 0.000000 4 C 3.867885 2.633220 1.576139 0.000000 5 C 4.226016 2.921796 2.624986 1.516898 0.000000 6 C 4.913963 3.707384 3.597375 2.513127 1.316885 7 H 1.074553 2.085198 3.488871 4.713824 4.799076 8 H 2.066411 1.073309 2.226743 2.753379 2.446392 9 H 4.350008 3.093644 3.043904 2.211226 1.076836 10 H 5.213738 4.090449 3.825471 2.771154 2.093953 11 H 5.531974 4.385552 4.513662 3.496982 2.094762 12 H 1.074496 2.099406 2.763776 4.295082 4.950933 13 H 2.860160 2.142948 1.084499 2.180864 3.305181 14 H 2.735945 2.127584 1.084098 2.170537 3.358627 15 H 4.451760 3.321899 2.188578 1.083423 2.134377 16 H 4.544746 3.356044 2.162065 1.084353 2.120273 6 7 8 9 10 6 C 0.000000 7 H 5.358051 0.000000 8 H 3.103695 2.397812 0.000000 9 H 2.068713 4.804054 2.449263 0.000000 10 H 1.074255 5.720442 3.679181 3.039890 0.000000 11 H 1.076128 5.806137 3.583634 2.411217 1.825450 12 H 5.688690 1.826126 3.041107 5.154449 5.874353 13 H 4.447646 3.851622 2.889707 3.480104 4.769193 14 H 4.092446 3.767938 2.965837 3.976576 4.040881 15 H 2.640314 5.327928 3.514239 3.063862 2.466050 16 H 3.235108 5.419270 3.505746 2.467552 3.586267 11 12 13 14 15 11 H 0.000000 12 H 6.408908 0.000000 13 H 5.324554 2.903616 0.000000 14 H 5.080667 2.683413 1.733535 0.000000 15 H 3.707157 4.763791 2.882169 2.269774 0.000000 16 H 4.120736 4.883406 2.246385 2.810080 1.735967 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 2.595366 0.704237 -0.090396 2 6 0 1.334172 0.403341 0.135710 3 6 0 0.741477 -0.983064 -0.090430 4 6 0 -0.828054 -1.093586 0.002164 5 6 0 -1.560679 0.158130 0.446516 6 6 0 -2.308207 0.909170 -0.335357 7 1 0 2.974248 1.690679 0.104656 8 1 0 0.669523 1.162068 0.502546 9 1 0 -1.450212 0.425356 1.483802 10 1 0 -2.458014 0.675840 -1.373211 11 1 0 -2.830919 1.772800 0.037424 12 1 0 3.303600 -0.014640 -0.459395 13 1 0 1.181232 -1.679755 0.614818 14 1 0 1.042227 -1.321263 -1.075539 15 1 0 -1.222276 -1.416650 -0.953882 16 1 0 -1.053859 -1.883808 0.709542 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8256758 1.9166789 1.6079757 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 216.2675703682 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= 8.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999443 0.031876 -0.008666 -0.004757 Ang= 3.83 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=4722687. 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) = -231.679698686 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0020 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 -0.002384105 0.001184053 0.000363912 2 6 0.000558342 -0.002729689 -0.001601672 3 6 0.001529703 0.003168271 -0.000931355 4 6 -0.001839110 -0.000479383 -0.000195875 5 6 0.001099110 -0.000689876 0.002400749 6 6 -0.001374096 -0.001606851 -0.002901613 7 1 0.001221679 -0.000412673 0.000169997 8 1 0.000650570 -0.000560041 0.000520672 9 1 0.000165229 -0.000386956 0.000294128 10 1 0.000436459 0.000372288 0.000751307 11 1 0.001212570 -0.000739379 0.001828260 12 1 0.000751161 -0.000096444 -0.000065373 13 1 -0.002105894 0.001323937 0.000139397 14 1 0.000106707 -0.000304897 0.000056471 15 1 0.000243767 0.002341721 0.000721091 16 1 -0.000272092 -0.000384081 -0.001550096 ------------------------------------------------------------------- Cartesian Forces: Max 0.003168271 RMS 0.001287566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004029579 RMS 0.000931683 Search for a saddle point. Step number 29 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00230 0.00286 0.01294 0.01901 0.02346 Eigenvalues --- 0.03064 0.03672 0.04248 0.04612 0.05107 Eigenvalues --- 0.05329 0.06015 0.06422 0.09038 0.09851 Eigenvalues --- 0.13293 0.13375 0.15610 0.16023 0.16075 Eigenvalues --- 0.16186 0.16420 0.16722 0.21922 0.22146 Eigenvalues --- 0.22292 0.25136 0.25634 0.27853 0.34007 Eigenvalues --- 0.36123 0.36443 0.36550 0.36694 0.36718 Eigenvalues --- 0.36763 0.36823 0.36886 0.39429 0.55037 Eigenvalues --- 0.58401 0.843331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D5 D9 D6 D10 1 0.32061 0.31717 0.31067 0.30723 0.30608 D7 D11 D13 D17 D14 1 0.30263 -0.22950 -0.21826 -0.21728 -0.21518 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25413 -0.00036 0.00091 -0.00230 2 R2 -0.14164 0.00199 0.00135 0.00286 3 R3 0.30258 -0.00242 0.00023 0.01294 4 R4 -0.27133 -0.00251 0.00015 0.01901 5 R5 0.00014 0.00349 -0.00015 0.02346 6 R6 0.21480 -0.00037 -0.00052 0.03064 7 R7 0.09475 0.00114 0.00035 0.03672 8 R8 0.00003 0.00058 -0.00160 0.04248 9 R9 -0.27102 0.00911 0.00032 0.04612 10 R10 -0.02994 0.00100 0.00152 0.05107 11 R11 0.10426 -0.00038 0.00027 0.05329 12 R12 0.25410 0.00159 0.00192 0.06015 13 R13 0.00000 0.00040 0.00018 0.06422 14 R14 0.00002 -0.00052 0.00097 0.09038 15 R15 -0.26313 0.00418 0.00027 0.09851 16 A1 0.19649 -0.00553 -0.00126 0.13293 17 A2 -0.20921 0.00340 -0.00031 0.13375 18 A3 0.01413 0.00185 -0.00134 0.15610 19 A4 0.01894 0.00558 0.00036 0.16023 20 A5 -0.06121 0.00318 -0.00030 0.16075 21 A6 0.04210 -0.00877 0.00003 0.16186 22 A7 0.01992 -0.01488 0.00142 0.16420 23 A8 0.14772 0.01490 0.00103 0.16722 24 A9 0.01575 0.00062 0.00007 0.21922 25 A10 -0.18132 0.00654 0.00173 0.22146 26 A11 -0.01568 -0.00369 0.00007 0.22292 27 A12 0.01313 -0.00301 -0.00272 0.25136 28 A13 0.03057 -0.00398 -0.00389 0.25634 29 A14 -0.13381 0.00789 -0.00200 0.27853 30 A15 -0.11486 -0.01424 0.00016 0.34007 31 A16 0.22532 0.01089 -0.00046 0.36123 32 A17 -0.09328 0.00168 0.00010 0.36443 33 A18 0.08610 -0.00288 -0.00130 0.36550 34 A19 0.01842 0.00446 -0.00034 0.36694 35 A20 0.04234 -0.00050 -0.00013 0.36718 36 A21 -0.06128 -0.00388 0.00034 0.36763 37 A22 -0.06010 0.00222 0.00030 0.36823 38 A23 -0.00508 0.00040 -0.00120 0.36886 39 A24 0.06792 -0.00351 0.00029 0.39429 40 D1 0.03650 0.01052 -0.00177 0.55037 41 D2 -0.03974 0.00698 0.00152 0.58401 42 D3 0.12795 -0.00703 -0.00077 0.84333 43 D4 0.05171 -0.01057 0.000001000.00000 44 D5 -0.06163 0.31717 0.000001000.00000 45 D6 0.04526 0.30723 0.000001000.00000 46 D7 -0.05625 0.30263 0.000001000.00000 47 D8 0.01304 0.32061 0.000001000.00000 48 D9 0.11993 0.31067 0.000001000.00000 49 D10 0.01842 0.30608 0.000001000.00000 50 D11 -0.18006 -0.22950 0.000001000.00000 51 D12 0.03531 -0.21130 0.000001000.00000 52 D13 0.00747 -0.21826 0.000001000.00000 53 D14 -0.11650 -0.21518 0.000001000.00000 54 D15 0.09887 -0.19699 0.000001000.00000 55 D16 0.07103 -0.20395 0.000001000.00000 56 D17 -0.20206 -0.21728 0.000001000.00000 57 D18 0.01331 -0.19909 0.000001000.00000 58 D19 -0.01453 -0.20605 0.000001000.00000 59 D20 0.12098 -0.04559 0.000001000.00000 60 D21 0.04653 -0.03340 0.000001000.00000 61 D22 0.09110 -0.06224 0.000001000.00000 62 D23 0.01665 -0.05004 0.000001000.00000 63 D24 -0.07871 -0.06546 0.000001000.00000 64 D25 -0.15316 -0.05327 0.000001000.00000 65 D26 -0.07891 0.01522 0.000001000.00000 66 D27 0.01383 -0.01462 0.000001000.00000 67 D28 -0.00264 0.00263 0.000001000.00000 68 D29 0.09010 -0.02720 0.000001000.00000 RFO step: Lambda0=3.164035347D-04 Lambda=-8.66446029D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10408508 RMS(Int)= 0.00505890 Iteration 2 RMS(Cart)= 0.00693127 RMS(Int)= 0.00006248 Iteration 3 RMS(Cart)= 0.00002025 RMS(Int)= 0.00005981 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48718 0.00052 0.00000 0.00185 0.00185 2.48902 R2 2.03061 -0.00071 0.00000 -0.00231 -0.00231 2.02830 R3 2.03050 0.00046 0.00000 -0.00123 -0.00123 2.02927 R4 2.88116 -0.00272 0.00000 -0.01156 -0.01156 2.86960 R5 2.02826 -0.00100 0.00000 -0.00337 -0.00337 2.02489 R6 2.97847 -0.00111 0.00000 -0.01033 -0.01033 2.96814 R7 2.04941 -0.00013 0.00000 -0.00065 -0.00065 2.04876 R8 2.04865 0.00013 0.00000 0.00071 0.00071 2.04936 R9 2.86652 -0.00403 0.00000 -0.02301 -0.02301 2.84351 R10 2.04737 -0.00031 0.00000 -0.00043 -0.00043 2.04694 R11 2.04913 0.00067 0.00000 0.00192 0.00192 2.05105 R12 2.48855 -0.00108 0.00000 -0.00226 -0.00226 2.48629 R13 2.03493 -0.00008 0.00000 0.00007 0.00007 2.03499 R14 2.03005 0.00021 0.00000 0.00105 0.00105 2.03110 R15 2.03359 -0.00198 0.00000 -0.00643 -0.00643 2.02716 A1 2.11362 0.00126 0.00000 0.00660 0.00644 2.12007 A2 2.13844 -0.00080 0.00000 -0.00476 -0.00492 2.13352 A3 2.03097 -0.00045 0.00000 -0.00131 -0.00147 2.02950 A4 2.15906 -0.00013 0.00000 0.00019 0.00015 2.15921 A5 2.08346 0.00006 0.00000 0.00068 0.00064 2.08409 A6 2.04067 0.00007 0.00000 -0.00083 -0.00088 2.03979 A7 2.02881 0.00103 0.00000 0.00862 0.00864 2.03744 A8 1.90718 -0.00106 0.00000 -0.01008 -0.01009 1.89709 A9 1.88663 -0.00032 0.00000 -0.01137 -0.01138 1.87525 A10 1.89710 -0.00018 0.00000 0.00130 0.00132 1.89842 A11 1.88364 -0.00014 0.00000 0.00198 0.00200 1.88564 A12 1.85253 0.00069 0.00000 0.01006 0.01001 1.86254 A13 2.02672 -0.00116 0.00000 -0.00536 -0.00541 2.02131 A14 1.90860 -0.00045 0.00000 -0.00573 -0.00585 1.90274 A15 1.87213 0.00182 0.00000 0.02516 0.02517 1.89729 A16 1.90584 0.00033 0.00000 -0.00996 -0.01006 1.89578 A17 1.88565 -0.00068 0.00000 -0.00906 -0.00905 1.87660 A18 1.85728 0.00027 0.00000 0.00670 0.00664 1.86391 A19 2.17834 -0.00125 0.00000 -0.00547 -0.00547 2.17286 A20 2.02351 0.00011 0.00000 -0.00180 -0.00180 2.02171 A21 2.08131 0.00114 0.00000 0.00728 0.00728 2.08859 A22 2.12810 -0.00010 0.00000 -0.00201 -0.00221 2.12589 A23 2.12675 -0.00018 0.00000 -0.00141 -0.00161 2.12514 A24 2.02778 0.00033 0.00000 0.00457 0.00437 2.03216 D1 -3.11732 -0.00071 0.00000 -0.03375 -0.03375 3.13211 D2 0.02149 -0.00050 0.00000 -0.01585 -0.01585 0.00564 D3 0.00518 0.00039 0.00000 0.00037 0.00036 0.00554 D4 -3.13921 0.00060 0.00000 0.01826 0.01827 -3.12094 D5 -2.96823 -0.00001 0.00000 -0.16223 -0.16223 -3.13046 D6 1.16063 0.00034 0.00000 -0.16211 -0.16208 0.99855 D7 -0.84815 0.00026 0.00000 -0.16259 -0.16262 -1.01078 D8 0.17609 -0.00021 0.00000 -0.17972 -0.17972 -0.00363 D9 -1.97824 0.00014 0.00000 -0.17960 -0.17957 -2.15781 D10 2.29617 0.00006 0.00000 -0.18008 -0.18011 2.11605 D11 -0.10665 -0.00006 0.00000 0.00320 0.00319 -0.10346 D12 2.05903 -0.00086 0.00000 -0.01900 -0.01900 2.04003 D13 -2.21681 0.00020 0.00000 -0.00063 -0.00062 -2.21744 D14 2.05290 -0.00087 0.00000 -0.00285 -0.00287 2.05003 D15 -2.06460 -0.00167 0.00000 -0.02506 -0.02506 -2.08966 D16 -0.05727 -0.00061 0.00000 -0.00669 -0.00668 -0.06395 D17 -2.22831 -0.00023 0.00000 0.01065 0.01064 -2.21768 D18 -0.06263 -0.00103 0.00000 -0.01156 -0.01156 -0.07419 D19 1.94470 0.00003 0.00000 0.00681 0.00682 1.95153 D20 1.90105 -0.00046 0.00000 0.09598 0.09602 1.99707 D21 -1.24875 -0.00061 0.00000 0.09750 0.09754 -1.15121 D22 -0.26606 0.00074 0.00000 0.11598 0.11597 -0.15009 D23 2.86734 0.00059 0.00000 0.11751 0.11749 2.98483 D24 -2.27922 0.00061 0.00000 0.11818 0.11816 -2.16107 D25 0.85417 0.00047 0.00000 0.11970 0.11968 0.97385 D26 0.00516 -0.00084 0.00000 -0.01805 -0.01805 -0.01289 D27 3.10948 0.00093 0.00000 0.02056 0.02056 3.13004 D28 -3.12798 -0.00069 0.00000 -0.01958 -0.01958 3.13562 D29 -0.02366 0.00108 0.00000 0.01903 0.01903 -0.00463 Item Value Threshold Converged? Maximum Force 0.004030 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.347711 0.001800 NO RMS Displacement 0.103768 0.001200 NO Predicted change in Energy=-3.145283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245987 0.679422 2.617698 2 6 0 0.034034 0.402368 1.347595 3 6 0 0.494073 -0.879757 0.676445 4 6 0 0.166793 -1.034032 -0.851987 5 6 0 -0.690097 0.048125 -1.451039 6 6 0 -0.284286 0.895907 -2.371699 7 1 0 -0.088004 1.601760 3.053340 8 1 0 -0.478543 1.114211 0.732196 9 1 0 -1.701280 0.102747 -1.084740 10 1 0 0.718639 0.875779 -2.757655 11 1 0 -0.936748 1.645096 -2.776359 12 1 0 0.770846 0.007705 3.270738 13 1 0 0.070815 -1.722865 1.210690 14 1 0 1.569968 -0.942100 0.797462 15 1 0 1.094821 -1.087904 -1.408020 16 1 0 -0.345556 -1.978600 -1.004666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317135 0.000000 3 C 2.502209 1.518527 0.000000 4 C 3.870519 2.630406 1.570675 0.000000 5 C 4.222489 2.912423 2.605651 1.504722 0.000000 6 C 5.022165 3.765376 3.612480 2.497531 1.315687 7 H 1.073332 2.088779 3.485165 4.718464 4.802680 8 H 2.066181 1.071527 2.219234 2.746096 2.438813 9 H 4.222849 3.002889 2.981051 2.199122 1.076871 10 H 5.399665 4.188780 3.863338 2.753812 2.092078 11 H 5.606001 4.415177 4.510431 3.478323 2.089886 12 H 1.073844 2.096934 2.755821 4.294993 4.942790 13 H 2.789506 2.129956 1.084157 2.176773 3.286366 14 H 2.774080 2.114080 1.084473 2.167495 3.338293 15 H 4.477764 3.307506 2.179270 1.083195 2.116210 16 H 4.531724 3.368416 2.176824 1.085367 2.103704 6 7 8 9 10 6 C 0.000000 7 H 5.474286 0.000000 8 H 3.117620 2.403734 0.000000 9 H 2.072014 4.687580 2.412344 0.000000 10 H 1.074813 5.911462 3.697181 3.041748 0.000000 11 H 1.072726 5.891319 3.577953 2.413488 1.825514 12 H 5.808555 1.823704 3.038013 5.009055 6.090797 13 H 4.451694 3.804434 2.929122 3.426687 4.787524 14 H 4.106106 3.782734 2.903286 3.916051 4.082684 15 H 2.601177 5.342013 3.450407 3.056198 2.412277 16 H 3.183602 5.417815 3.549627 2.485237 3.514677 11 12 13 14 15 11 H 0.000000 12 H 6.493405 0.000000 13 H 5.315535 2.780057 0.000000 14 H 5.074387 2.767277 1.740060 0.000000 15 H 3.670002 4.816233 2.882604 2.260791 0.000000 16 H 4.076711 4.844671 2.268605 2.826876 1.740896 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 2.631418 0.672532 -0.056224 2 6 0 1.342598 0.422113 0.049031 3 6 0 0.737896 -0.962545 -0.102564 4 6 0 -0.822510 -1.071626 0.039753 5 6 0 -1.532922 0.190194 0.448791 6 6 0 -2.381158 0.847868 -0.312124 7 1 0 3.019311 1.667758 0.049153 8 1 0 0.663601 1.228986 0.239009 9 1 0 -1.315630 0.550868 1.439927 10 1 0 -2.618909 0.521839 -1.308319 11 1 0 -2.871539 1.739083 0.028468 12 1 0 3.349641 -0.098163 -0.264374 13 1 0 1.201257 -1.625085 0.619748 14 1 0 1.012113 -1.331281 -1.084867 15 1 0 -1.239518 -1.414420 -0.899345 16 1 0 -1.052266 -1.830803 0.780620 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2133884 1.8758957 1.5891785 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 216.5734484212 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= 8.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.015400 -0.004226 -0.001111 Ang= 1.83 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=4722656. 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) = -231.680027930 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -0.000183438 0.000956601 -0.001939060 2 6 -0.000578159 0.001163795 0.000576024 3 6 0.001143539 -0.001266683 0.001201333 4 6 0.001214570 -0.001589157 -0.001350668 5 6 -0.002209679 0.002354852 0.001121609 6 6 0.000010282 0.000548274 -0.000378144 7 1 -0.000085775 -0.000088410 0.000225782 8 1 0.000016237 0.000920827 -0.000215490 9 1 -0.000176783 -0.000010882 -0.000710741 10 1 -0.000260520 0.000040010 -0.000017529 11 1 -0.000201954 0.000297873 -0.000571770 12 1 -0.000058100 -0.001014378 0.000936822 13 1 -0.000205992 0.000203903 0.000141643 14 1 -0.000016505 -0.001754583 -0.000615056 15 1 0.000320005 0.000285145 0.000295602 16 1 0.001272273 -0.001047188 0.001299643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002354852 RMS 0.000926567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004161126 RMS 0.000806362 Search for a saddle point. Step number 30 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00273 0.00021 0.01346 0.01902 0.02353 Eigenvalues --- 0.03062 0.03696 0.04292 0.04612 0.05112 Eigenvalues --- 0.05324 0.06014 0.06401 0.09068 0.09878 Eigenvalues --- 0.13304 0.13370 0.15622 0.16023 0.16076 Eigenvalues --- 0.16189 0.16419 0.16731 0.21923 0.22168 Eigenvalues --- 0.22301 0.25163 0.25698 0.27880 0.34007 Eigenvalues --- 0.36123 0.36444 0.36552 0.36694 0.36718 Eigenvalues --- 0.36764 0.36823 0.36887 0.39429 0.54955 Eigenvalues --- 0.58402 0.843321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D9 D10 D5 D6 1 0.40616 0.40193 0.39758 0.36055 0.35632 D7 D20 D24 D22 D21 1 0.35197 -0.17038 -0.16070 -0.15737 -0.13395 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25406 0.00302 -0.00109 -0.00273 2 R2 -0.14157 -0.00201 -0.00158 0.00021 3 R3 0.30257 -0.00140 -0.00106 0.01346 4 R4 -0.27105 -0.01466 0.00023 0.01902 5 R5 0.00021 -0.00263 -0.00069 0.02353 6 R6 0.21500 0.00535 -0.00037 0.03062 7 R7 0.09475 0.00173 -0.00062 0.03696 8 R8 0.00001 -0.00163 0.00093 0.04292 9 R9 -0.27050 -0.01713 -0.00037 0.04612 10 R10 -0.02992 -0.00120 -0.00053 0.05112 11 R11 0.10421 -0.00196 -0.00029 0.05324 12 R12 0.25411 -0.00092 -0.00051 0.06014 13 R13 0.00000 0.00041 0.00042 0.06401 14 R14 -0.00001 0.00074 -0.00150 0.09068 15 R15 -0.26296 -0.00366 -0.00065 0.09878 16 A1 0.19550 0.00375 0.00023 0.13304 17 A2 -0.20992 -0.00770 0.00002 0.13370 18 A3 0.01332 0.00396 0.00055 0.15622 19 A4 0.01931 0.00061 -0.00014 0.16023 20 A5 -0.06086 0.00191 0.00037 0.16076 21 A6 0.04250 -0.00195 -0.00051 0.16189 22 A7 0.01959 -0.00391 0.00017 0.16419 23 A8 0.14836 0.00339 -0.00022 0.16731 24 A9 0.01624 -0.00458 -0.00064 0.21923 25 A10 -0.18122 0.00321 -0.00089 0.22168 26 A11 -0.01566 -0.00179 0.00003 0.22301 27 A12 0.01443 0.00429 0.00203 0.25163 28 A13 0.03112 -0.00482 0.00355 0.25698 29 A14 -0.13173 -0.00489 0.00284 0.27880 30 A15 -0.11463 0.01269 -0.00024 0.34007 31 A16 0.22631 -0.00389 -0.00051 0.36123 32 A17 -0.09250 -0.00466 -0.00028 0.36444 33 A18 0.08846 0.00660 0.00053 0.36552 34 A19 0.01856 -0.00906 0.00055 0.36694 35 A20 0.04241 0.00824 0.00003 0.36718 36 A21 -0.06140 0.00102 -0.00037 0.36764 37 A22 -0.06099 -0.00017 -0.00013 0.36823 38 A23 -0.00599 -0.00371 0.00007 0.36887 39 A24 0.06688 0.00386 0.00152 0.39429 40 D1 0.03753 0.04133 -0.00123 0.54955 41 D2 -0.03972 -0.00534 -0.00129 0.58402 42 D3 0.12825 0.04162 0.00065 0.84332 43 D4 0.05101 -0.00505 0.000001000.00000 44 D5 -0.05800 0.36055 0.000001000.00000 45 D6 0.04787 0.35632 0.000001000.00000 46 D7 -0.05252 0.35197 0.000001000.00000 47 D8 0.01660 0.40616 0.000001000.00000 48 D9 0.12248 0.40193 0.000001000.00000 49 D10 0.02208 0.39758 0.000001000.00000 50 D11 -0.17959 -0.00396 0.000001000.00000 51 D12 0.03763 -0.01650 0.000001000.00000 52 D13 0.00807 -0.00433 0.000001000.00000 53 D14 -0.11598 0.00035 0.000001000.00000 54 D15 0.10123 -0.01218 0.000001000.00000 55 D16 0.07167 -0.00002 0.000001000.00000 56 D17 -0.20203 0.00614 0.000001000.00000 57 D18 0.01519 -0.00640 0.000001000.00000 58 D19 -0.01437 0.00577 0.000001000.00000 59 D20 0.11765 -0.17038 0.000001000.00000 60 D21 0.04335 -0.13395 0.000001000.00000 61 D22 0.08935 -0.15737 0.000001000.00000 62 D23 0.01505 -0.12094 0.000001000.00000 63 D24 -0.08092 -0.16070 0.000001000.00000 64 D25 -0.15522 -0.12427 0.000001000.00000 65 D26 -0.07868 0.01238 0.000001000.00000 66 D27 0.01326 0.02746 0.000001000.00000 67 D28 -0.00210 -0.02538 0.000001000.00000 68 D29 0.08984 -0.01029 0.000001000.00000 RFO step: Lambda0=3.809412060D-04 Lambda=-1.64604681D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11942418 RMS(Int)= 0.02767140 Iteration 2 RMS(Cart)= 0.04788621 RMS(Int)= 0.00094012 Iteration 3 RMS(Cart)= 0.00182221 RMS(Int)= 0.00005981 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00005980 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48902 -0.00083 0.00000 -0.00063 -0.00063 2.48839 R2 2.02830 0.00004 0.00000 0.00285 0.00285 2.03116 R3 2.02927 0.00118 0.00000 -0.00435 -0.00435 2.02492 R4 2.86960 0.00172 0.00000 -0.00056 -0.00056 2.86904 R5 2.02489 0.00073 0.00000 0.00459 0.00459 2.02948 R6 2.96814 0.00022 0.00000 -0.00628 -0.00628 2.96187 R7 2.04876 -0.00001 0.00000 0.00063 0.00063 2.04939 R8 2.04936 0.00002 0.00000 0.00168 0.00168 2.05103 R9 2.84351 0.00416 0.00000 0.00912 0.00912 2.85263 R10 2.04694 0.00011 0.00000 0.00175 0.00175 2.04869 R11 2.05105 0.00013 0.00000 0.00049 0.00049 2.05153 R12 2.48629 0.00111 0.00000 0.00174 0.00174 2.48802 R13 2.03499 -0.00008 0.00000 0.00058 0.00058 2.03557 R14 2.03110 -0.00024 0.00000 -0.00055 -0.00055 2.03055 R15 2.02716 0.00055 0.00000 0.00523 0.00523 2.03239 A1 2.12007 0.00022 0.00000 -0.00826 -0.00828 2.11178 A2 2.13352 -0.00004 0.00000 0.00655 0.00653 2.14005 A3 2.02950 -0.00017 0.00000 0.00186 0.00184 2.03135 A4 2.15921 -0.00025 0.00000 0.00698 0.00694 2.16615 A5 2.08409 -0.00027 0.00000 0.00386 0.00382 2.08791 A6 2.03979 0.00052 0.00000 -0.01106 -0.01110 2.02869 A7 2.03744 -0.00169 0.00000 -0.01656 -0.01662 2.02082 A8 1.89709 0.00071 0.00000 0.01806 0.01812 1.91520 A9 1.87525 0.00124 0.00000 -0.00416 -0.00432 1.87093 A10 1.89842 0.00027 0.00000 0.00953 0.00960 1.90801 A11 1.88564 -0.00002 0.00000 -0.00358 -0.00373 1.88191 A12 1.86254 -0.00042 0.00000 -0.00282 -0.00279 1.85975 A13 2.02131 -0.00061 0.00000 -0.00603 -0.00612 2.01519 A14 1.90274 -0.00005 0.00000 0.01259 0.01258 1.91533 A15 1.89729 -0.00120 0.00000 -0.01408 -0.01412 1.88318 A16 1.89578 0.00074 0.00000 0.01203 0.01199 1.90778 A17 1.87660 0.00115 0.00000 -0.00036 -0.00048 1.87612 A18 1.86391 0.00002 0.00000 -0.00446 -0.00441 1.85951 A19 2.17286 0.00075 0.00000 0.00787 0.00786 2.18072 A20 2.02171 0.00009 0.00000 -0.00441 -0.00442 2.01729 A21 2.08859 -0.00084 0.00000 -0.00340 -0.00342 2.08517 A22 2.12589 -0.00006 0.00000 0.00290 0.00270 2.12859 A23 2.12514 0.00032 0.00000 0.00134 0.00114 2.12628 A24 2.03216 -0.00026 0.00000 -0.00419 -0.00439 2.02777 D1 3.13211 0.00013 0.00000 -0.01133 -0.01137 3.12075 D2 0.00564 0.00016 0.00000 0.00618 0.00622 0.01186 D3 0.00554 -0.00063 0.00000 -0.02368 -0.02372 -0.01818 D4 -3.12094 -0.00061 0.00000 -0.00617 -0.00613 -3.12707 D5 -3.13046 -0.00043 0.00000 0.19119 0.19111 -2.93935 D6 0.99855 -0.00013 0.00000 0.17570 0.17568 1.17423 D7 -1.01078 -0.00064 0.00000 0.17203 0.17204 -0.83873 D8 -0.00363 -0.00046 0.00000 0.17420 0.17418 0.17055 D9 -2.15781 -0.00016 0.00000 0.15872 0.15876 -1.99905 D10 2.11605 -0.00067 0.00000 0.15505 0.15511 2.27117 D11 -0.10346 -0.00058 0.00000 -0.29640 -0.29634 -0.39980 D12 2.04003 -0.00008 0.00000 -0.27478 -0.27472 1.76531 D13 -2.21744 -0.00074 0.00000 -0.28096 -0.28097 -2.49841 D14 2.05003 -0.00066 0.00000 -0.27653 -0.27651 1.77352 D15 -2.08966 -0.00016 0.00000 -0.25491 -0.25489 -2.34455 D16 -0.06395 -0.00082 0.00000 -0.26109 -0.26114 -0.32509 D17 -2.21768 -0.00102 0.00000 -0.27678 -0.27679 -2.49446 D18 -0.07419 -0.00052 0.00000 -0.25516 -0.25517 -0.32935 D19 1.95153 -0.00119 0.00000 -0.26133 -0.26142 1.69011 D20 1.99707 0.00052 0.00000 0.06100 0.06101 2.05808 D21 -1.15121 0.00012 0.00000 0.07146 0.07147 -1.07974 D22 -0.15009 0.00043 0.00000 0.03912 0.03911 -0.11098 D23 2.98483 0.00004 0.00000 0.04957 0.04957 3.03440 D24 -2.16107 -0.00056 0.00000 0.03842 0.03842 -2.12265 D25 0.97385 -0.00096 0.00000 0.04888 0.04887 1.02272 D26 -0.01289 -0.00015 0.00000 0.01315 0.01315 0.00026 D27 3.13004 -0.00044 0.00000 -0.02496 -0.02496 3.10508 D28 3.13562 0.00026 0.00000 0.00232 0.00232 3.13793 D29 -0.00463 -0.00003 0.00000 -0.03579 -0.03579 -0.04043 Item Value Threshold Converged? Maximum Force 0.004161 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.531247 0.001800 NO RMS Displacement 0.151892 0.001200 NO Predicted change in Energy=-1.215874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329428 0.721043 2.582844 2 6 0 0.055284 0.403103 1.334757 3 6 0 0.389005 -0.937254 0.704599 4 6 0 0.237572 -1.014686 -0.853498 5 6 0 -0.695174 0.001841 -1.466188 6 6 0 -0.338354 0.927356 -2.331955 7 1 0 0.087301 1.693104 2.972402 8 1 0 -0.407376 1.128075 0.691531 9 1 0 -1.722616 -0.058639 -1.148362 10 1 0 0.675617 1.025904 -2.673637 11 1 0 -1.052363 1.606659 -2.762560 12 1 0 0.801904 0.039993 3.261918 13 1 0 -0.210308 -1.716518 1.162522 14 1 0 1.423053 -1.158312 0.949307 15 1 0 1.212555 -0.933906 -1.320614 16 1 0 -0.144065 -1.999902 -1.103064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316800 0.000000 3 C 2.506252 1.518230 0.000000 4 C 3.850926 2.613773 1.567352 0.000000 5 C 4.238127 2.927370 2.601857 1.509547 0.000000 6 C 4.964246 3.724858 3.636822 2.507798 1.316605 7 H 1.074842 2.084948 3.486077 4.689586 4.813909 8 H 2.070174 1.073955 2.213589 2.719282 2.450915 9 H 4.329051 3.088691 2.943530 2.200751 1.077176 10 H 5.276683 4.103647 3.917731 2.769259 2.094208 11 H 5.591691 4.411739 4.535441 3.489971 2.093706 12 H 1.071543 2.098390 2.768641 4.285728 4.959606 13 H 2.872339 2.143128 1.084492 2.181169 3.177730 14 H 2.719638 2.111251 1.085359 2.162429 3.415767 15 H 4.330791 3.190277 2.186260 1.084120 2.129846 16 H 4.605828 3.428869 2.163569 1.085625 2.107737 6 7 8 9 10 6 C 0.000000 7 H 5.376221 0.000000 8 H 3.030926 2.401320 0.000000 9 H 2.071052 4.829606 2.554085 0.000000 10 H 1.074521 5.715683 3.536618 3.042075 0.000000 11 H 1.075492 5.847743 3.546236 2.414144 1.825130 12 H 5.777457 1.824076 3.041903 5.082666 6.018204 13 H 4.383814 3.871661 2.890048 3.221152 4.798110 14 H 4.268401 3.742689 2.940151 3.937605 4.295950 15 H 2.625342 5.157263 3.305249 3.067734 2.441276 16 H 3.180685 5.504657 3.615819 2.502474 3.506291 11 12 13 14 15 11 H 0.000000 12 H 6.495158 0.000000 13 H 5.211413 2.918453 0.000000 14 H 5.248877 2.677672 1.739231 0.000000 15 H 3.696422 4.702841 2.966982 2.290679 0.000000 16 H 4.072618 4.910102 2.284201 2.715946 1.738992 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 2.607204 0.706053 -0.072284 2 6 0 1.329410 0.421997 0.070947 3 6 0 0.754599 -0.980795 -0.011466 4 6 0 -0.807771 -1.073570 -0.095029 5 6 0 -1.558495 0.120381 0.443143 6 6 0 -2.349537 0.896783 -0.267420 7 1 0 2.957506 1.721020 -0.023135 8 1 0 0.623461 1.215830 0.228568 9 1 0 -1.412461 0.328457 1.489893 10 1 0 -2.521092 0.728054 -1.314653 11 1 0 -2.886862 1.716435 0.175453 12 1 0 3.350361 -0.046427 -0.244604 13 1 0 1.104581 -1.569887 0.829132 14 1 0 1.163117 -1.443016 -0.904477 15 1 0 -1.109528 -1.254274 -1.120506 16 1 0 -1.121542 -1.941289 0.476979 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0250606 1.9009686 1.5960423 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 216.5852590476 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= 8.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 -0.020466 0.005089 -0.002354 Ang= -2.43 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=4722714. 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) = -231.682233237 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0018 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 -0.002581686 0.003431572 -0.002415660 2 6 0.001784427 0.001960223 -0.001965563 3 6 0.002950821 -0.000072262 0.001037015 4 6 0.000656996 -0.001134018 -0.001953453 5 6 -0.001639683 0.001485700 0.002922670 6 6 -0.001296624 -0.001339105 -0.003051423 7 1 -0.000089286 -0.001286938 0.000642006 8 1 -0.000205528 -0.000122989 0.001392344 9 1 -0.000266457 -0.000528433 -0.000768649 10 1 0.000226740 0.000122626 0.000619840 11 1 0.001057588 -0.000210328 0.001677414 12 1 0.001510899 -0.001782338 0.001397712 13 1 -0.002367935 0.001383932 -0.000368816 14 1 -0.000985351 -0.003144433 -0.000598945 15 1 -0.000182207 0.002377922 0.000954850 16 1 0.001427284 -0.001141130 0.000478658 ------------------------------------------------------------------- Cartesian Forces: Max 0.003431572 RMS 0.001598231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002684797 RMS 0.000891739 Search for a saddle point. Step number 31 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00293 -0.00187 0.01339 0.01913 0.02353 Eigenvalues --- 0.03062 0.03688 0.04292 0.04623 0.05126 Eigenvalues --- 0.05338 0.06047 0.06427 0.09041 0.09780 Eigenvalues --- 0.13246 0.13347 0.15611 0.16023 0.16075 Eigenvalues --- 0.16185 0.16416 0.16718 0.21920 0.22156 Eigenvalues --- 0.22293 0.25163 0.25680 0.27879 0.34007 Eigenvalues --- 0.36120 0.36444 0.36549 0.36694 0.36718 Eigenvalues --- 0.36764 0.36822 0.36884 0.39414 0.54996 Eigenvalues --- 0.58405 0.843321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D9 D10 D5 D6 1 0.38245 0.37758 0.37199 0.33410 0.32924 D7 D12 D11 D15 D18 1 0.32365 -0.16099 -0.15740 -0.15484 -0.15162 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25407 0.00185 0.00192 -0.00293 2 R2 -0.14164 -0.00162 -0.00311 -0.00187 3 R3 0.30268 0.00044 -0.00090 0.01339 4 R4 -0.27108 -0.01038 -0.00075 0.01913 5 R5 0.00013 -0.00222 -0.00065 0.02353 6 R6 0.21509 -0.00133 0.00001 0.03062 7 R7 0.09474 0.00185 0.00002 0.03688 8 R8 -0.00003 -0.00165 0.00051 0.04292 9 R9 -0.27070 -0.01488 0.00020 0.04623 10 R10 -0.02996 -0.00079 0.00129 0.05126 11 R11 0.10420 -0.00087 -0.00092 0.05338 12 R12 0.25408 -0.00141 0.00173 0.06047 13 R13 -0.00001 0.00088 0.00022 0.06427 14 R14 0.00001 0.00065 -0.00129 0.09041 15 R15 -0.26308 -0.00299 -0.00004 0.09780 16 A1 0.19601 0.00277 -0.00063 0.13246 17 A2 -0.20978 -0.00587 0.00029 0.13347 18 A3 0.01358 0.00309 -0.00078 0.15611 19 A4 0.01955 0.00295 0.00041 0.16023 20 A5 -0.06057 0.00238 -0.00044 0.16075 21 A6 0.04306 -0.00402 -0.00103 0.16185 22 A7 0.02014 -0.00504 0.00151 0.16416 23 A8 0.14746 0.00552 0.00028 0.16718 24 A9 0.01612 -0.00222 -0.00162 0.21920 25 A10 -0.18151 0.00307 0.00064 0.22156 26 A11 -0.01472 -0.00435 -0.00053 0.22293 27 A12 0.01413 0.00336 0.00014 0.25163 28 A13 0.03007 -0.00667 0.00148 0.25680 29 A14 -0.13292 0.00140 -0.00038 0.27879 30 A15 -0.11561 0.00624 -0.00003 0.34007 31 A16 0.22544 0.00023 -0.00139 0.36120 32 A17 -0.09398 -0.00575 0.00011 0.36444 33 A18 0.08844 0.00547 -0.00143 0.36549 34 A19 0.01862 -0.00745 0.00025 0.36694 35 A20 0.04273 0.00487 -0.00018 0.36718 36 A21 -0.06111 0.00249 -0.00029 0.36764 37 A22 -0.06012 -0.00012 -0.00081 0.36822 38 A23 -0.00508 -0.00332 -0.00129 0.36884 39 A24 0.06790 0.00383 0.00287 0.39414 40 D1 0.03823 0.04318 -0.00246 0.54996 41 D2 -0.04032 -0.00660 0.00035 0.58405 42 D3 0.12921 0.04394 -0.00016 0.84332 43 D4 0.05065 -0.00584 0.000001000.00000 44 D5 -0.06001 0.33410 0.000001000.00000 45 D6 0.04693 0.32924 0.000001000.00000 46 D7 -0.05402 0.32365 0.000001000.00000 47 D8 0.01435 0.38245 0.000001000.00000 48 D9 0.12129 0.37758 0.000001000.00000 49 D10 0.02034 0.37199 0.000001000.00000 50 D11 -0.17867 -0.15740 0.000001000.00000 51 D12 0.03757 -0.16099 0.000001000.00000 52 D13 0.00799 -0.15028 0.000001000.00000 53 D14 -0.11534 -0.15126 0.000001000.00000 54 D15 0.10090 -0.15484 0.000001000.00000 55 D16 0.07132 -0.14414 0.000001000.00000 56 D17 -0.20157 -0.14803 0.000001000.00000 57 D18 0.01467 -0.15162 0.000001000.00000 58 D19 -0.01491 -0.14091 0.000001000.00000 59 D20 0.11642 -0.09192 0.000001000.00000 60 D21 0.04217 -0.06297 0.000001000.00000 61 D22 0.08787 -0.08899 0.000001000.00000 62 D23 0.01362 -0.06004 0.000001000.00000 63 D24 -0.08173 -0.09247 0.000001000.00000 64 D25 -0.15597 -0.06352 0.000001000.00000 65 D26 -0.07908 0.01249 0.000001000.00000 66 D27 0.01370 0.02593 0.000001000.00000 67 D28 -0.00195 -0.01749 0.000001000.00000 68 D29 0.09083 -0.00406 0.000001000.00000 RFO step: Lambda0=9.479691717D-04 Lambda=-4.29088428D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19696294 RMS(Int)= 0.04369763 Iteration 2 RMS(Cart)= 0.07514557 RMS(Int)= 0.00358477 Iteration 3 RMS(Cart)= 0.00497760 RMS(Int)= 0.00006559 Iteration 4 RMS(Cart)= 0.00001538 RMS(Int)= 0.00006471 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48839 -0.00051 0.00000 -0.00407 -0.00407 2.48432 R2 2.03116 -0.00091 0.00000 0.00182 0.00182 2.03298 R3 2.02492 0.00268 0.00000 0.00451 0.00451 2.02943 R4 2.86904 0.00146 0.00000 0.01775 0.01775 2.88679 R5 2.02948 -0.00083 0.00000 0.00228 0.00228 2.03176 R6 2.96187 -0.00086 0.00000 -0.01340 -0.01340 2.94846 R7 2.04939 0.00016 0.00000 -0.00108 -0.00108 2.04831 R8 2.05103 -0.00043 0.00000 0.00101 0.00101 2.05204 R9 2.85263 0.00030 0.00000 0.01630 0.01630 2.86893 R10 2.04869 -0.00040 0.00000 0.00136 0.00136 2.05005 R11 2.05153 0.00042 0.00000 0.00310 0.00310 2.05464 R12 2.48802 -0.00051 0.00000 -0.00018 -0.00018 2.48784 R13 2.03557 0.00006 0.00000 0.00038 0.00038 2.03594 R14 2.03055 0.00003 0.00000 -0.00066 -0.00066 2.02989 R15 2.03239 -0.00151 0.00000 0.00331 0.00331 2.03570 A1 2.11178 0.00137 0.00000 -0.00341 -0.00341 2.10837 A2 2.14005 -0.00097 0.00000 0.00792 0.00792 2.14797 A3 2.03135 -0.00040 0.00000 -0.00450 -0.00450 2.02685 A4 2.16615 -0.00080 0.00000 0.00219 0.00205 2.16820 A5 2.08791 -0.00059 0.00000 -0.00176 -0.00190 2.08602 A6 2.02869 0.00141 0.00000 -0.00127 -0.00141 2.02728 A7 2.02082 -0.00059 0.00000 0.00145 0.00145 2.02227 A8 1.91520 -0.00008 0.00000 -0.00019 -0.00018 1.91502 A9 1.87093 0.00143 0.00000 0.00834 0.00834 1.87927 A10 1.90801 -0.00031 0.00000 -0.00331 -0.00332 1.90469 A11 1.88191 -0.00040 0.00000 -0.00217 -0.00219 1.87972 A12 1.85975 0.00003 0.00000 -0.00446 -0.00447 1.85528 A13 2.01519 -0.00130 0.00000 0.00107 0.00098 2.01617 A14 1.91533 -0.00026 0.00000 0.01214 0.01207 1.92740 A15 1.88318 -0.00011 0.00000 -0.01963 -0.01961 1.86356 A16 1.90778 0.00086 0.00000 0.00906 0.00895 1.91673 A17 1.87612 0.00063 0.00000 0.00247 0.00241 1.87853 A18 1.85951 0.00031 0.00000 -0.00658 -0.00652 1.85299 A19 2.18072 -0.00092 0.00000 0.00885 0.00863 2.18935 A20 2.01729 0.00057 0.00000 -0.01051 -0.01073 2.00656 A21 2.08517 0.00036 0.00000 0.00178 0.00156 2.08673 A22 2.12859 -0.00029 0.00000 -0.00027 -0.00029 2.12829 A23 2.12628 -0.00004 0.00000 0.00300 0.00298 2.12926 A24 2.02777 0.00037 0.00000 -0.00308 -0.00310 2.02467 D1 3.12075 0.00101 0.00000 -0.02834 -0.02833 3.09241 D2 0.01186 0.00020 0.00000 0.00381 0.00381 0.01566 D3 -0.01818 0.00071 0.00000 -0.02917 -0.02917 -0.04735 D4 -3.12707 -0.00010 0.00000 0.00298 0.00297 -3.12410 D5 -2.93935 -0.00072 0.00000 -0.30535 -0.30536 3.03848 D6 1.17423 0.00021 0.00000 -0.30184 -0.30184 0.87240 D7 -0.83873 -0.00055 0.00000 -0.30102 -0.30101 -1.13974 D8 0.17055 0.00003 0.00000 -0.33651 -0.33652 -0.16597 D9 -1.99905 0.00096 0.00000 -0.33300 -0.33300 -2.33205 D10 2.27117 0.00020 0.00000 -0.33218 -0.33217 1.93900 D11 -0.39980 -0.00067 0.00000 -0.21451 -0.21451 -0.61431 D12 1.76531 -0.00072 0.00000 -0.19163 -0.19159 1.57372 D13 -2.49841 -0.00056 0.00000 -0.20386 -0.20390 -2.70230 D14 1.77352 -0.00149 0.00000 -0.21640 -0.21641 1.55712 D15 -2.34455 -0.00153 0.00000 -0.19352 -0.19349 -2.53804 D16 -0.32509 -0.00137 0.00000 -0.20575 -0.20579 -0.53088 D17 -2.49446 -0.00183 0.00000 -0.22458 -0.22457 -2.71904 D18 -0.32935 -0.00188 0.00000 -0.20170 -0.20166 -0.53101 D19 1.69011 -0.00172 0.00000 -0.21393 -0.21396 1.47616 D20 2.05808 0.00026 0.00000 0.23778 0.23775 2.29583 D21 -1.07974 -0.00024 0.00000 0.19800 0.19808 -0.88166 D22 -0.11098 0.00088 0.00000 0.21336 0.21330 0.10233 D23 3.03440 0.00039 0.00000 0.17359 0.17363 -3.07516 D24 -2.12265 -0.00026 0.00000 0.21513 0.21507 -1.90758 D25 1.02272 -0.00075 0.00000 0.17535 0.17539 1.19811 D26 0.00026 -0.00076 0.00000 -0.01070 -0.01077 -0.01052 D27 3.10508 0.00085 0.00000 -0.02273 -0.02280 3.08228 D28 3.13793 -0.00024 0.00000 0.03048 0.03055 -3.11470 D29 -0.04043 0.00137 0.00000 0.01845 0.01852 -0.02190 Item Value Threshold Converged? Maximum Force 0.002685 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 1.190228 0.001800 NO RMS Displacement 0.252166 0.001200 NO Predicted change in Energy=-3.617321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220125 0.655616 2.663034 2 6 0 0.259037 0.460953 1.363464 3 6 0 0.436538 -0.905621 0.704221 4 6 0 0.311838 -0.932612 -0.850813 5 6 0 -0.704327 0.027855 -1.442212 6 6 0 -0.484107 0.848099 -2.448144 7 1 0 0.137774 1.648427 3.069113 8 1 0 0.222466 1.306102 0.699868 9 1 0 -1.684450 -0.016183 -0.997067 10 1 0 0.471124 0.905363 -2.936098 11 1 0 -1.262428 1.469182 -2.859156 12 1 0 0.268744 -0.144963 3.377199 13 1 0 -0.268000 -1.611128 1.129390 14 1 0 1.426286 -1.270165 0.962438 15 1 0 1.280926 -0.772289 -1.311292 16 1 0 0.009920 -1.940775 -1.123946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314645 0.000000 3 C 2.514208 1.527622 0.000000 4 C 3.857201 2.616836 1.560259 0.000000 5 C 4.254613 2.997909 2.603867 1.518171 0.000000 6 C 5.163054 3.902627 3.722973 2.521097 1.316510 7 H 1.075804 2.081836 3.493584 4.696581 4.866974 8 H 2.068129 1.075162 2.222063 2.724782 2.661083 9 H 4.180317 3.094657 2.860782 2.201454 1.077374 10 H 5.610316 4.327668 4.066053 2.784231 2.093658 11 H 5.775329 4.600206 4.606933 3.504336 2.096814 12 H 1.073929 2.102941 2.784163 4.300969 4.919700 13 H 2.780011 2.150832 1.083920 2.172049 3.080549 14 H 2.838218 2.126043 1.085895 2.154951 3.465070 15 H 4.354248 3.117605 2.189306 1.084839 2.144434 16 H 4.596373 3.466635 2.143768 1.087266 2.118242 6 7 8 9 10 6 C 0.000000 7 H 5.609580 0.000000 8 H 3.258679 2.395346 0.000000 9 H 2.072061 4.756600 2.874779 0.000000 10 H 1.074171 6.060183 3.666425 3.042301 0.000000 11 H 1.077246 6.094018 3.859813 2.419047 1.824559 12 H 5.957145 1.824368 3.045625 4.792259 6.403270 13 H 4.346637 3.814692 2.989193 3.011976 4.838101 14 H 4.446202 3.823155 2.855744 3.884432 4.565506 15 H 2.652061 5.133674 3.079742 3.076343 2.471900 16 H 3.126561 5.520911 3.730105 2.567303 3.405453 11 12 13 14 15 11 H 0.000000 12 H 6.621334 0.000000 13 H 5.136700 2.736856 0.000000 14 H 5.416436 2.904660 1.736299 0.000000 15 H 3.726757 4.837355 3.009942 2.332137 0.000000 16 H 4.032075 4.853064 2.294216 2.609369 1.736639 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 2.660175 0.690720 0.025763 2 6 0 1.385140 0.425051 -0.153110 3 6 0 0.765829 -0.962253 0.006484 4 6 0 -0.788391 -1.031620 -0.111836 5 6 0 -1.540719 0.163448 0.445531 6 6 0 -2.497303 0.820800 -0.175783 7 1 0 3.045953 1.680312 -0.145232 8 1 0 0.723697 1.203646 -0.488157 9 1 0 -1.263699 0.448532 1.446892 10 1 0 -2.820673 0.553710 -1.164691 11 1 0 -3.032028 1.629587 0.293675 12 1 0 3.373435 -0.046609 0.343456 13 1 0 1.069441 -1.391534 0.954334 14 1 0 1.184534 -1.600996 -0.765437 15 1 0 -1.082487 -1.203696 -1.141775 16 1 0 -1.106567 -1.909825 0.444641 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4891706 1.7975492 1.5391990 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 215.3155648594 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= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.017639 -0.004196 -0.003751 Ang= 2.12 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=4722539. 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) = -231.684630054 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0020 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 -0.002022489 0.004443801 0.001655017 2 6 0.005648348 -0.003402889 -0.007001170 3 6 -0.000090967 0.003149390 0.002074623 4 6 -0.000789522 -0.000010260 -0.003277946 5 6 -0.001060890 -0.003190791 0.005659262 6 6 -0.001073389 -0.001250017 -0.002652863 7 1 -0.000301914 -0.001762627 0.000372939 8 1 -0.001067481 -0.000578991 -0.000211165 9 1 0.000124239 0.000611226 0.000020803 10 1 0.001018581 0.000900123 0.000946103 11 1 0.001984230 -0.000985339 0.002520325 12 1 -0.000052636 -0.001357077 -0.000388420 13 1 -0.002218072 0.001598080 0.000388872 14 1 -0.000388060 -0.001358160 -0.000858147 15 1 -0.000419478 0.003329521 0.001396502 16 1 0.000709502 -0.000135991 -0.000644735 ------------------------------------------------------------------- Cartesian Forces: Max 0.007001170 RMS 0.002252372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007565437 RMS 0.002154248 Search for a saddle point. Step number 32 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00289 -0.00028 0.01351 0.01923 0.02359 Eigenvalues --- 0.03063 0.03674 0.04285 0.04629 0.05143 Eigenvalues --- 0.05340 0.06041 0.06443 0.09043 0.09786 Eigenvalues --- 0.13258 0.13357 0.15604 0.16023 0.16072 Eigenvalues --- 0.16177 0.16414 0.16710 0.21925 0.22149 Eigenvalues --- 0.22285 0.25165 0.25703 0.27880 0.34007 Eigenvalues --- 0.36120 0.36444 0.36549 0.36694 0.36718 Eigenvalues --- 0.36764 0.36822 0.36884 0.39414 0.55144 Eigenvalues --- 0.58422 0.843321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D9 D10 D5 D6 1 0.34080 0.33331 0.32954 0.31124 0.30376 D7 D11 D12 D17 D14 1 0.29998 -0.21483 -0.20961 -0.20524 -0.20455 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25420 0.00065 0.00162 -0.00289 2 R2 -0.14170 -0.00035 -0.00310 -0.00028 3 R3 0.30261 -0.00051 0.00036 0.01351 4 R4 -0.27153 -0.00477 -0.00188 0.01923 5 R5 0.00008 -0.00130 0.00025 0.02359 6 R6 0.21541 -0.00253 -0.00022 0.03063 7 R7 0.09478 0.00145 0.00076 0.03674 8 R8 -0.00005 -0.00109 -0.00079 0.04285 9 R9 -0.27111 -0.00908 0.00006 0.04629 10 R10 -0.02999 -0.00015 0.00200 0.05143 11 R11 0.10414 -0.00035 0.00035 0.05340 12 R12 0.25411 -0.00110 0.00170 0.06041 13 R13 -0.00002 0.00106 0.00066 0.06443 14 R14 0.00002 0.00027 0.00072 0.09043 15 R15 -0.26319 -0.00070 0.00021 0.09786 16 A1 0.19614 -0.00097 -0.00071 0.13258 17 A2 -0.20998 -0.00189 0.00057 0.13357 18 A3 0.01371 0.00287 -0.00086 0.15604 19 A4 0.02018 0.00392 0.00015 0.16023 20 A5 -0.05981 0.00198 -0.00002 0.16072 21 A6 0.04373 -0.00432 0.00078 0.16177 22 A7 0.02016 -0.00387 0.00123 0.16414 23 A8 0.14746 0.00815 0.00156 0.16710 24 A9 0.01592 -0.00230 0.00077 0.21925 25 A10 -0.18163 0.00273 0.00054 0.22149 26 A11 -0.01506 -0.00541 -0.00090 0.22285 27 A12 0.01330 0.00066 -0.00142 0.25165 28 A13 0.02926 -0.00416 -0.00445 0.25703 29 A14 -0.13484 0.00495 -0.00119 0.27880 30 A15 -0.11618 -0.00007 0.00027 0.34007 31 A16 0.22443 0.00317 0.00022 0.36120 32 A17 -0.09491 -0.00628 -0.00013 0.36444 33 A18 0.08769 0.00245 -0.00045 0.36549 34 A19 0.01759 -0.00308 -0.00003 0.36694 35 A20 0.04213 0.00203 0.00023 0.36718 36 A21 -0.06194 0.00170 0.00005 0.36764 37 A22 -0.05984 0.00016 -0.00043 0.36822 38 A23 -0.00487 -0.00224 -0.00059 0.36884 39 A24 0.06827 0.00215 0.00108 0.39414 40 D1 0.03940 0.03218 -0.01508 0.55144 41 D2 -0.04092 0.00190 0.00506 0.58422 42 D3 0.13041 0.02977 -0.00205 0.84332 43 D4 0.05008 -0.00050 0.000001000.00000 44 D5 -0.05212 0.31124 0.000001000.00000 45 D6 0.05505 0.30376 0.000001000.00000 46 D7 -0.04634 0.29998 0.000001000.00000 47 D8 0.02226 0.34080 0.000001000.00000 48 D9 0.12943 0.33331 0.000001000.00000 49 D10 0.02804 0.32954 0.000001000.00000 50 D11 -0.17455 -0.21483 0.000001000.00000 51 D12 0.04030 -0.20961 0.000001000.00000 52 D13 0.01152 -0.20424 0.000001000.00000 53 D14 -0.11136 -0.20455 0.000001000.00000 54 D15 0.10349 -0.19933 0.000001000.00000 55 D16 0.07472 -0.19396 0.000001000.00000 56 D17 -0.19704 -0.20524 0.000001000.00000 57 D18 0.01781 -0.20002 0.000001000.00000 58 D19 -0.01097 -0.19466 0.000001000.00000 59 D20 0.11205 -0.04787 0.000001000.00000 60 D21 0.03802 -0.02661 0.000001000.00000 61 D22 0.08229 -0.05401 0.000001000.00000 62 D23 0.00825 -0.03274 0.000001000.00000 63 D24 -0.08634 -0.05512 0.000001000.00000 64 D25 -0.16037 -0.03386 0.000001000.00000 65 D26 -0.07829 0.01026 0.000001000.00000 66 D27 0.01478 0.01212 0.000001000.00000 67 D28 -0.00318 -0.01190 0.000001000.00000 68 D29 0.08989 -0.01004 0.000001000.00000 RFO step: Lambda0=7.249060252D-04 Lambda=-3.72063673D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16734333 RMS(Int)= 0.04800891 Iteration 2 RMS(Cart)= 0.08404732 RMS(Int)= 0.00382717 Iteration 3 RMS(Cart)= 0.00581669 RMS(Int)= 0.00011850 Iteration 4 RMS(Cart)= 0.00001790 RMS(Int)= 0.00011779 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48432 0.00189 0.00000 0.00401 0.00401 2.48832 R2 2.03298 -0.00146 0.00000 -0.00319 -0.00319 2.02979 R3 2.02943 0.00075 0.00000 0.00411 0.00411 2.03354 R4 2.88679 -0.00504 0.00000 -0.02078 -0.02078 2.86601 R5 2.03176 -0.00029 0.00000 0.00221 0.00221 2.03397 R6 2.94846 -0.00398 0.00000 -0.02508 -0.02508 2.92338 R7 2.04831 0.00055 0.00000 0.00124 0.00124 2.04955 R8 2.05204 -0.00010 0.00000 0.00112 0.00112 2.05317 R9 2.86893 -0.00567 0.00000 -0.01869 -0.01869 2.85024 R10 2.05005 -0.00048 0.00000 -0.00023 -0.00023 2.04981 R11 2.05464 0.00009 0.00000 0.00188 0.00188 2.05652 R12 2.48784 -0.00113 0.00000 -0.00060 -0.00060 2.48724 R13 2.03594 -0.00013 0.00000 -0.00047 -0.00047 2.03547 R14 2.02989 0.00052 0.00000 0.00177 0.00177 2.03166 R15 2.03570 -0.00296 0.00000 -0.00690 -0.00690 2.02880 A1 2.10837 0.00217 0.00000 0.01135 0.01125 2.11962 A2 2.14797 -0.00229 0.00000 -0.00866 -0.00875 2.13921 A3 2.02685 0.00012 0.00000 -0.00272 -0.00282 2.02403 A4 2.16820 -0.00044 0.00000 0.00565 0.00527 2.17347 A5 2.08602 0.00070 0.00000 0.00941 0.00902 2.09504 A6 2.02728 -0.00019 0.00000 -0.01227 -0.01266 2.01462 A7 2.02227 -0.00722 0.00000 -0.02279 -0.02283 1.99944 A8 1.91502 0.00183 0.00000 -0.00172 -0.00164 1.91338 A9 1.87927 0.00258 0.00000 -0.00491 -0.00495 1.87432 A10 1.90469 0.00203 0.00000 0.01351 0.01342 1.91811 A11 1.87972 0.00168 0.00000 0.00565 0.00545 1.88517 A12 1.85528 -0.00040 0.00000 0.01312 0.01301 1.86829 A13 2.01617 -0.00757 0.00000 -0.02539 -0.02542 1.99074 A14 1.92740 0.00081 0.00000 0.00563 0.00541 1.93281 A15 1.86356 0.00335 0.00000 0.01684 0.01681 1.88038 A16 1.91673 0.00271 0.00000 -0.00273 -0.00282 1.91391 A17 1.87853 0.00149 0.00000 0.00263 0.00278 1.88130 A18 1.85299 -0.00020 0.00000 0.00613 0.00601 1.85900 A19 2.18935 -0.00326 0.00000 -0.00790 -0.00793 2.18141 A20 2.00656 0.00201 0.00000 -0.00117 -0.00120 2.00536 A21 2.08673 0.00126 0.00000 0.00952 0.00949 2.09622 A22 2.12829 0.00011 0.00000 0.00049 0.00044 2.12873 A23 2.12926 -0.00077 0.00000 -0.00254 -0.00259 2.12667 A24 2.02467 0.00076 0.00000 0.00282 0.00276 2.02744 D1 3.09241 0.00110 0.00000 -0.00593 -0.00575 3.08666 D2 0.01566 -0.00036 0.00000 -0.05908 -0.05926 -0.04359 D3 -0.04735 0.00059 0.00000 0.02065 0.02082 -0.02653 D4 -3.12410 -0.00087 0.00000 -0.03250 -0.03268 3.12640 D5 3.03848 -0.00140 0.00000 -0.36588 -0.36577 2.67270 D6 0.87240 -0.00015 0.00000 -0.36530 -0.36523 0.50717 D7 -1.13974 -0.00204 0.00000 -0.37725 -0.37706 -1.51680 D8 -0.16597 0.00005 0.00000 -0.31364 -0.31378 -0.47976 D9 -2.33205 0.00130 0.00000 -0.31306 -0.31324 -2.64529 D10 1.93900 -0.00059 0.00000 -0.32501 -0.32507 1.61393 D11 -0.61431 -0.00035 0.00000 -0.14054 -0.14055 -0.75486 D12 1.57372 -0.00200 0.00000 -0.15969 -0.15970 1.41402 D13 -2.70230 0.00002 0.00000 -0.14031 -0.14021 -2.84251 D14 1.55712 -0.00166 0.00000 -0.14885 -0.14896 1.40815 D15 -2.53804 -0.00330 0.00000 -0.16800 -0.16811 -2.70615 D16 -0.53088 -0.00128 0.00000 -0.14862 -0.14862 -0.67949 D17 -2.71904 -0.00020 0.00000 -0.12346 -0.12346 -2.84250 D18 -0.53101 -0.00184 0.00000 -0.14261 -0.14260 -0.67361 D19 1.47616 0.00018 0.00000 -0.12324 -0.12311 1.35304 D20 2.29583 -0.00173 0.00000 0.20901 0.20907 2.50490 D21 -0.88166 -0.00106 0.00000 0.22370 0.22372 -0.65793 D22 0.10233 0.00084 0.00000 0.22364 0.22359 0.32592 D23 -3.07516 0.00150 0.00000 0.23833 0.23825 -2.83692 D24 -1.90758 -0.00114 0.00000 0.21638 0.21642 -1.69116 D25 1.19811 -0.00048 0.00000 0.23107 0.23108 1.42919 D26 -0.01052 -0.00096 0.00000 0.01761 0.01764 0.00712 D27 3.08228 0.00153 0.00000 0.03725 0.03727 3.11955 D28 -3.11470 -0.00166 0.00000 0.00252 0.00250 -3.11220 D29 -0.02190 0.00083 0.00000 0.02216 0.02213 0.00023 Item Value Threshold Converged? Maximum Force 0.007565 0.000450 NO RMS Force 0.002154 0.000300 NO Maximum Displacement 1.083283 0.001800 NO RMS Displacement 0.234864 0.001200 NO Predicted change in Energy=-3.291229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058846 0.653357 2.597147 2 6 0 0.462222 0.443781 1.361333 3 6 0 0.512963 -0.916485 0.692562 4 6 0 0.376805 -0.881035 -0.848013 5 6 0 -0.691751 0.057922 -1.349470 6 6 0 -0.605758 0.783292 -2.444367 7 1 0 0.090015 1.632164 3.038385 8 1 0 0.795714 1.269044 0.756176 9 1 0 -1.583695 0.093260 -0.746655 10 1 0 0.259143 0.750897 -3.082142 11 1 0 -1.407031 1.421645 -2.765414 12 1 0 -0.295405 -0.139134 3.233117 13 1 0 -0.251047 -1.559368 1.115990 14 1 0 1.473970 -1.361764 0.934743 15 1 0 1.325888 -0.634928 -1.311994 16 1 0 0.120585 -1.884789 -1.181397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316765 0.000000 3 C 2.509595 1.516626 0.000000 4 C 3.784783 2.577527 1.546987 0.000000 5 C 4.061246 2.971362 2.563338 1.508280 0.000000 6 C 5.086790 3.967266 3.739131 2.506742 1.316190 7 H 1.074117 2.088850 3.489611 4.637080 4.726803 8 H 2.076348 1.076332 2.204662 2.715096 2.848352 9 H 3.767315 2.958421 2.736222 2.191594 1.077126 10 H 5.683657 4.458703 4.134366 2.769184 2.094413 11 H 5.612141 4.634692 4.594653 3.487238 2.091952 12 H 1.076101 2.101753 2.777077 4.202131 4.603914 13 H 2.680673 2.140456 1.084574 2.170632 2.981332 14 H 2.971005 2.113198 1.086489 2.147811 3.453040 15 H 4.306559 3.009353 2.181368 1.084715 2.133615 16 H 4.552295 3.464741 2.145529 1.088263 2.112407 6 7 8 9 10 6 C 0.000000 7 H 5.591534 0.000000 8 H 3.527541 2.416267 0.000000 9 H 2.077193 4.415435 3.050010 0.000000 10 H 1.075109 6.185960 3.910124 3.046808 0.000000 11 H 1.073594 5.997463 4.156557 2.423058 1.823829 12 H 5.760296 1.823175 3.051024 4.189545 6.401733 13 H 4.276683 3.741363 3.037283 2.824283 4.818915 14 H 4.510534 3.912064 2.722695 3.780676 4.698352 15 H 2.650448 5.058941 2.860685 3.052137 2.488349 16 H 3.039954 5.493310 3.762532 2.646932 3.252518 11 12 13 14 15 11 H 0.000000 12 H 6.297152 0.000000 13 H 5.028721 2.549756 0.000000 14 H 5.453320 3.147703 1.745733 0.000000 15 H 3.716284 4.851024 3.039148 2.366019 0.000000 16 H 3.971804 4.765322 2.349893 2.565786 1.741254 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 2.565361 0.750729 0.105170 2 6 0 1.414214 0.313858 -0.361599 3 6 0 0.762788 -0.994282 0.044069 4 6 0 -0.778871 -1.011446 -0.083052 5 6 0 -1.451417 0.241116 0.420616 6 6 0 -2.516282 0.795168 -0.119240 7 1 0 3.005987 1.662166 -0.253798 8 1 0 0.873590 0.892966 -1.090194 9 1 0 -1.006056 0.672063 1.301602 10 1 0 -3.000629 0.375396 -0.982409 11 1 0 -2.966422 1.678089 0.293591 12 1 0 3.132911 0.211972 0.843833 13 1 0 1.052391 -1.246330 1.058418 14 1 0 1.161927 -1.770265 -0.603231 15 1 0 -1.077695 -1.198842 -1.108817 16 1 0 -1.150762 -1.848073 0.505223 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3391993 1.8441263 1.5828466 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 216.4844386895 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= 8.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999372 0.035344 -0.002721 0.000079 Ang= 4.06 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=4722699. 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) = -231.687404987 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0018 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 0.001657141 0.001251638 0.000399780 2 6 -0.001615781 0.000071010 -0.003355273 3 6 0.002300300 0.000951797 0.003991936 4 6 -0.000129829 -0.003702043 -0.004899803 5 6 -0.003093025 0.000899866 0.003153226 6 6 -0.000795169 -0.000894955 -0.000681654 7 1 -0.001273135 -0.000165133 -0.000534478 8 1 0.001423969 0.000164427 0.001561959 9 1 -0.000285860 0.001285439 -0.001044459 10 1 0.000884301 0.001367457 0.001279872 11 1 -0.000038796 -0.000380834 0.000162559 12 1 0.000052251 -0.000034984 -0.001519092 13 1 -0.000638135 0.000657247 -0.000176476 14 1 -0.000430497 -0.002590045 -0.000883221 15 1 0.000345987 0.001575555 0.001692848 16 1 0.001636277 -0.000456442 0.000852276 ------------------------------------------------------------------- Cartesian Forces: Max 0.004899803 RMS 0.001671315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006112004 RMS 0.001492693 Search for a saddle point. Step number 33 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00303 0.00041 0.01366 0.01954 0.02367 Eigenvalues --- 0.03071 0.03703 0.04345 0.04654 0.05142 Eigenvalues --- 0.05356 0.06080 0.06446 0.09020 0.09582 Eigenvalues --- 0.13117 0.13292 0.15606 0.16023 0.16075 Eigenvalues --- 0.16191 0.16414 0.16714 0.21919 0.22142 Eigenvalues --- 0.22286 0.25179 0.25709 0.27890 0.34008 Eigenvalues --- 0.36121 0.36444 0.36549 0.36694 0.36718 Eigenvalues --- 0.36764 0.36822 0.36884 0.39414 0.55137 Eigenvalues --- 0.58421 0.843361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D9 D10 D5 D6 1 0.35315 0.34032 0.33738 0.31230 0.29946 D7 D11 D12 D14 D17 1 0.29653 -0.21816 -0.20955 -0.20366 -0.20259 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25402 0.00132 0.00026 -0.00303 2 R2 -0.14158 -0.00078 -0.00272 0.00041 3 R3 0.30241 -0.00018 -0.00107 0.01366 4 R4 -0.27095 -0.00635 0.00083 0.01954 5 R5 0.00003 -0.00104 -0.00011 0.02367 6 R6 0.21592 -0.00396 0.00117 0.03071 7 R7 0.09472 0.00139 -0.00061 0.03703 8 R8 -0.00007 -0.00146 -0.00052 0.04345 9 R9 -0.27059 -0.01536 -0.00120 0.04654 10 R10 -0.02998 -0.00020 0.00098 0.05142 11 R11 0.10406 -0.00009 -0.00035 0.05356 12 R12 0.25404 -0.00115 0.00067 0.06080 13 R13 -0.00001 0.00145 0.00079 0.06446 14 R14 -0.00002 0.00047 -0.00169 0.09020 15 R15 -0.26294 -0.00193 -0.00049 0.09582 16 A1 0.19516 -0.00138 -0.00030 0.13117 17 A2 -0.21034 -0.00120 -0.00108 0.13292 18 A3 0.01312 0.00251 -0.00060 0.15606 19 A4 0.01893 0.00271 -0.00024 0.16023 20 A5 -0.06116 0.00306 -0.00009 0.16075 21 A6 0.04293 -0.00539 -0.00152 0.16191 22 A7 0.02043 -0.00209 -0.00015 0.16414 23 A8 0.14593 0.00873 0.00110 0.16714 24 A9 0.01537 -0.00703 -0.00035 0.21919 25 A10 -0.18085 0.00563 -0.00085 0.22142 26 A11 -0.01336 -0.00750 -0.00083 0.22286 27 A12 0.01476 0.00189 0.00332 0.25179 28 A13 0.02974 -0.00474 0.00257 0.25709 29 A14 -0.13180 0.00947 0.00338 0.27890 30 A15 -0.11680 -0.00045 -0.00019 0.34008 31 A16 0.22459 0.00350 0.00070 0.36121 32 A17 -0.09727 -0.01060 -0.00017 0.36444 33 A18 0.08932 0.00262 -0.00019 0.36549 34 A19 0.01807 -0.00328 0.00022 0.36694 35 A20 0.04245 0.00005 0.00046 0.36718 36 A21 -0.06186 0.00368 -0.00022 0.36764 37 A22 -0.06029 -0.00004 0.00032 0.36822 38 A23 -0.00528 -0.00244 0.00028 0.36884 39 A24 0.06771 0.00241 0.00058 0.39414 40 D1 0.03890 0.03014 -0.00926 0.55137 41 D2 -0.03894 -0.01243 0.00094 0.58421 42 D3 0.12926 0.03334 -0.00311 0.84336 43 D4 0.05142 -0.00923 0.000001000.00000 44 D5 -0.04572 0.31230 0.000001000.00000 45 D6 0.06310 0.29946 0.000001000.00000 46 D7 -0.03898 0.29653 0.000001000.00000 47 D8 0.02829 0.35315 0.000001000.00000 48 D9 0.13711 0.34032 0.000001000.00000 49 D10 0.03503 0.33738 0.000001000.00000 50 D11 -0.17080 -0.21816 0.000001000.00000 51 D12 0.04637 -0.20955 0.000001000.00000 52 D13 0.01443 -0.20154 0.000001000.00000 53 D14 -0.10556 -0.20366 0.000001000.00000 54 D15 0.11161 -0.19505 0.000001000.00000 55 D16 0.07967 -0.18704 0.000001000.00000 56 D17 -0.19375 -0.20259 0.000001000.00000 57 D18 0.02341 -0.19399 0.000001000.00000 58 D19 -0.00853 -0.18598 0.000001000.00000 59 D20 0.10490 -0.03533 0.000001000.00000 60 D21 0.03104 -0.01075 0.000001000.00000 61 D22 0.07932 -0.04711 0.000001000.00000 62 D23 0.00545 -0.02253 0.000001000.00000 63 D24 -0.09138 -0.04623 0.000001000.00000 64 D25 -0.16525 -0.02165 0.000001000.00000 65 D26 -0.07907 0.01980 0.000001000.00000 66 D27 0.01352 0.01704 0.000001000.00000 67 D28 -0.00286 -0.00592 0.000001000.00000 68 D29 0.08973 -0.00868 0.000001000.00000 RFO step: Lambda0=2.292203960D-05 Lambda=-2.85049741D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16452884 RMS(Int)= 0.01752841 Iteration 2 RMS(Cart)= 0.02324745 RMS(Int)= 0.00033011 Iteration 3 RMS(Cart)= 0.00041872 RMS(Int)= 0.00006817 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00006817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48832 -0.00152 0.00000 -0.00249 -0.00249 2.48583 R2 2.02979 -0.00041 0.00000 0.00184 0.00184 2.03163 R3 2.03354 -0.00089 0.00000 -0.00069 -0.00069 2.03284 R4 2.86601 -0.00037 0.00000 0.00252 0.00252 2.86852 R5 2.03397 -0.00031 0.00000 0.00107 0.00107 2.03504 R6 2.92338 -0.00039 0.00000 -0.00959 -0.00959 2.91379 R7 2.04955 -0.00001 0.00000 0.00057 0.00057 2.05011 R8 2.05317 0.00048 0.00000 0.00293 0.00293 2.05609 R9 2.85024 0.00282 0.00000 0.02541 0.02541 2.87564 R10 2.04981 -0.00006 0.00000 0.00098 0.00098 2.05079 R11 2.05652 -0.00023 0.00000 0.00041 0.00041 2.05693 R12 2.48724 -0.00058 0.00000 0.00022 0.00022 2.48746 R13 2.03547 -0.00031 0.00000 -0.00166 -0.00166 2.03381 R14 2.03166 -0.00009 0.00000 -0.00044 -0.00044 2.03122 R15 2.02880 -0.00025 0.00000 0.00486 0.00486 2.03366 A1 2.11962 0.00091 0.00000 0.00308 0.00305 2.12267 A2 2.13921 -0.00161 0.00000 -0.00312 -0.00314 2.13607 A3 2.02403 0.00073 0.00000 0.00037 0.00034 2.02437 A4 2.17347 -0.00017 0.00000 0.00872 0.00850 2.18197 A5 2.09504 -0.00096 0.00000 -0.00365 -0.00387 2.09117 A6 2.01462 0.00113 0.00000 -0.00543 -0.00565 2.00897 A7 1.99944 -0.00611 0.00000 -0.02104 -0.02109 1.97834 A8 1.91338 0.00228 0.00000 0.00124 0.00102 1.91439 A9 1.87432 0.00282 0.00000 0.01688 0.01695 1.89127 A10 1.91811 0.00089 0.00000 -0.00523 -0.00536 1.91275 A11 1.88517 0.00134 0.00000 0.01097 0.01109 1.89626 A12 1.86829 -0.00092 0.00000 -0.00091 -0.00092 1.86737 A13 1.99074 -0.00470 0.00000 -0.00974 -0.00979 1.98095 A14 1.93281 -0.00073 0.00000 -0.01121 -0.01127 1.92155 A15 1.88038 0.00143 0.00000 0.00327 0.00331 1.88369 A16 1.91391 0.00256 0.00000 0.00143 0.00128 1.91519 A17 1.88130 0.00190 0.00000 0.01838 0.01838 1.89968 A18 1.85900 -0.00012 0.00000 -0.00060 -0.00063 1.85837 A19 2.18141 -0.00090 0.00000 0.00126 0.00125 2.18266 A20 2.00536 0.00209 0.00000 0.00435 0.00434 2.00970 A21 2.09622 -0.00118 0.00000 -0.00581 -0.00582 2.09039 A22 2.12873 -0.00014 0.00000 0.00155 0.00151 2.13024 A23 2.12667 -0.00017 0.00000 0.00057 0.00052 2.12720 A24 2.02744 0.00035 0.00000 -0.00170 -0.00174 2.02570 D1 3.08666 0.00110 0.00000 -0.00119 -0.00119 3.08547 D2 -0.04359 0.00118 0.00000 0.03975 0.03976 -0.00384 D3 -0.02653 -0.00042 0.00000 -0.01560 -0.01561 -0.04213 D4 3.12640 -0.00033 0.00000 0.02534 0.02535 -3.13144 D5 2.67270 -0.00120 0.00000 -0.20324 -0.20320 2.46951 D6 0.50717 0.00033 0.00000 -0.18173 -0.18173 0.32544 D7 -1.51680 -0.00132 0.00000 -0.19057 -0.19062 -1.70742 D8 -0.47976 -0.00129 0.00000 -0.24248 -0.24243 -0.72218 D9 -2.64529 0.00024 0.00000 -0.22097 -0.22096 -2.86625 D10 1.61393 -0.00141 0.00000 -0.22981 -0.22985 1.38408 D11 -0.75486 -0.00008 0.00000 -0.17370 -0.17380 -0.92867 D12 1.41402 -0.00082 0.00000 -0.18817 -0.18819 1.22583 D13 -2.84251 -0.00054 0.00000 -0.19306 -0.19312 -3.03563 D14 1.40815 -0.00089 0.00000 -0.19186 -0.19184 1.21631 D15 -2.70615 -0.00164 0.00000 -0.20632 -0.20623 -2.91238 D16 -0.67949 -0.00135 0.00000 -0.21122 -0.21116 -0.89066 D17 -2.84250 -0.00074 0.00000 -0.18958 -0.18961 -3.03211 D18 -0.67361 -0.00149 0.00000 -0.20404 -0.20400 -0.87761 D19 1.35304 -0.00121 0.00000 -0.20894 -0.20893 1.14411 D20 2.50490 -0.00172 0.00000 0.11643 0.11644 2.62135 D21 -0.65793 -0.00149 0.00000 0.10578 0.10577 -0.55216 D22 0.32592 0.00072 0.00000 0.13741 0.13745 0.46337 D23 -2.83692 0.00096 0.00000 0.12677 0.12678 -2.71014 D24 -1.69116 -0.00152 0.00000 0.12726 0.12725 -1.56391 D25 1.42919 -0.00129 0.00000 0.11662 0.11658 1.54576 D26 0.00712 -0.00163 0.00000 -0.03349 -0.03347 -0.02635 D27 3.11955 -0.00005 0.00000 -0.01590 -0.01589 3.10366 D28 -3.11220 -0.00191 0.00000 -0.02245 -0.02246 -3.13466 D29 0.00023 -0.00033 0.00000 -0.00486 -0.00488 -0.00465 Item Value Threshold Converged? Maximum Force 0.006112 0.000450 NO RMS Force 0.001493 0.000300 NO Maximum Displacement 0.797496 0.001800 NO RMS Displacement 0.173547 0.001200 NO Predicted change in Energy=-2.421837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002204 0.692586 2.526313 2 6 0 0.595349 0.402534 1.388576 3 6 0 0.533538 -0.945171 0.692828 4 6 0 0.432502 -0.836575 -0.841934 5 6 0 -0.708843 0.052583 -1.313497 6 6 0 -0.710877 0.752808 -2.428104 7 1 0 0.124092 1.651392 2.997112 8 1 0 1.217731 1.137429 0.906623 9 1 0 -1.575034 0.062161 -0.674806 10 1 0 0.131367 0.764751 -3.095820 11 1 0 -1.561446 1.339257 -2.729342 12 1 0 -0.620635 -0.012753 3.047632 13 1 0 -0.307747 -1.514691 1.073401 14 1 0 1.434005 -1.502010 0.943662 15 1 0 1.370535 -0.477517 -1.252906 16 1 0 0.284724 -1.838924 -1.239737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315445 0.000000 3 C 2.515200 1.517957 0.000000 4 C 3.724053 2.556772 1.541913 0.000000 5 C 3.957187 3.020692 2.562102 1.521724 0.000000 6 C 5.005833 4.049193 3.764561 2.519800 1.316308 7 H 1.075090 2.090244 3.495642 4.585125 4.672400 8 H 2.073351 1.076898 2.202510 2.751495 3.133291 9 H 3.623848 3.013961 2.707622 2.205870 1.076246 10 H 5.624079 4.522863 4.176054 2.781174 2.095188 11 H 5.521331 4.741989 4.617231 3.503197 2.094535 12 H 1.075735 2.098464 2.783276 4.112968 4.362511 13 H 2.660657 2.142585 1.084874 2.162480 2.883490 14 H 3.061223 2.128046 1.088039 2.152711 3.478984 15 H 4.186164 2.890126 2.169135 1.085231 2.146740 16 H 4.546591 3.468235 2.143714 1.088481 2.137853 6 7 8 9 10 6 C 0.000000 7 H 5.562158 0.000000 8 H 3.871417 2.414612 0.000000 9 H 2.073118 4.346914 3.384768 0.000000 10 H 1.074878 6.157111 4.163967 3.044134 0.000000 11 H 1.076167 5.977520 4.580917 2.419149 1.824824 12 H 5.529731 1.823883 3.047364 3.843570 6.237951 13 H 4.191015 3.729776 3.064089 2.673706 4.771906 14 H 4.588413 3.984530 2.648544 3.757710 4.811703 15 H 2.688320 4.914116 2.700919 3.049890 2.544621 16 H 3.020019 5.491721 3.786296 2.718818 3.201200 11 12 13 14 15 11 H 0.000000 12 H 6.007203 0.000000 13 H 4.917076 2.500261 0.000000 14 H 5.525983 3.296381 1.746623 0.000000 15 H 3.751939 4.761869 3.050257 2.424568 0.000000 16 H 3.965867 4.747222 2.409722 2.490299 1.741433 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 2.476042 0.833435 0.119893 2 6 0 1.469147 0.202830 -0.444817 3 6 0 0.769069 -1.013807 0.133006 4 6 0 -0.756863 -1.003305 -0.088164 5 6 0 -1.431383 0.271996 0.395855 6 6 0 -2.523786 0.792868 -0.121847 7 1 0 2.965015 1.660474 -0.362527 8 1 0 1.115721 0.516721 -1.412428 9 1 0 -0.967062 0.740545 1.246251 10 1 0 -3.021036 0.351948 -0.966651 11 1 0 -2.977461 1.680575 0.283482 12 1 0 2.868157 0.549152 1.080431 13 1 0 0.982365 -1.088585 1.194073 14 1 0 1.182743 -1.903144 -0.337930 15 1 0 -0.982612 -1.161535 -1.137796 16 1 0 -1.179182 -1.850250 0.449535 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0142665 1.8677740 1.6047345 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 216.3569853735 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= 8.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999483 0.031589 0.005202 -0.002800 Ang= 3.68 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=4722645. 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) = -231.689398490 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0019 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 -0.000841871 0.001451064 0.001538468 2 6 0.003515841 -0.003221790 -0.002771262 3 6 -0.001192379 0.002909681 0.004709604 4 6 -0.000876402 0.000620609 -0.005774804 5 6 0.000798496 -0.003854402 0.003160186 6 6 -0.000604795 0.000649923 -0.000222213 7 1 -0.000747798 -0.000743807 -0.001021931 8 1 -0.000490605 0.000301369 0.000315764 9 1 -0.000297905 0.000262662 -0.000355121 10 1 0.000518448 0.000397103 0.000451086 11 1 0.001574433 -0.001104631 0.001155396 12 1 0.000264881 -0.000018814 -0.001171455 13 1 -0.000515836 0.000455272 0.000330921 14 1 -0.000539327 -0.000168249 -0.001293906 15 1 -0.000112429 0.001303076 0.000688373 16 1 -0.000452751 0.000760934 0.000260895 ------------------------------------------------------------------- Cartesian Forces: Max 0.005774804 RMS 0.001732544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004922146 RMS 0.001310757 Search for a saddle point. Step number 34 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00301 0.00128 0.01359 0.02002 0.02368 Eigenvalues --- 0.03068 0.03723 0.04400 0.04660 0.05140 Eigenvalues --- 0.05374 0.06118 0.06444 0.08994 0.09439 Eigenvalues --- 0.13013 0.13255 0.15611 0.16023 0.16073 Eigenvalues --- 0.16183 0.16414 0.16718 0.21919 0.22118 Eigenvalues --- 0.22287 0.25175 0.25751 0.27906 0.34008 Eigenvalues --- 0.36120 0.36444 0.36549 0.36694 0.36718 Eigenvalues --- 0.36764 0.36823 0.36884 0.39417 0.55297 Eigenvalues --- 0.58430 0.843491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D9 D10 D5 D6 1 0.34139 0.32942 0.32638 0.30454 0.29257 D7 D11 D12 D14 D17 1 0.28953 -0.22826 -0.21922 -0.21458 -0.21320 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25403 0.00120 0.00023 -0.00301 2 R2 -0.14159 -0.00054 -0.00171 0.00128 3 R3 0.30238 -0.00021 -0.00040 0.01359 4 R4 -0.27094 -0.00559 -0.00147 0.02002 5 R5 0.00000 -0.00090 0.00027 0.02368 6 R6 0.21608 -0.00535 0.00037 0.03068 7 R7 0.09469 0.00137 0.00058 0.03723 8 R8 -0.00014 -0.00122 -0.00010 0.04400 9 R9 -0.27110 -0.01374 0.00006 0.04660 10 R10 -0.03000 -0.00015 0.00039 0.05140 11 R11 0.10404 0.00011 0.00001 0.05374 12 R12 0.25400 -0.00111 0.00062 0.06118 13 R13 0.00003 0.00141 0.00103 0.06444 14 R14 -0.00001 0.00047 -0.00080 0.08994 15 R15 -0.26300 -0.00152 0.00036 0.09439 16 A1 0.19540 -0.00137 -0.00074 0.13013 17 A2 -0.20988 -0.00096 -0.00022 0.13255 18 A3 0.01346 0.00229 -0.00118 0.15611 19 A4 0.01957 0.00354 0.00013 0.16023 20 A5 -0.06019 0.00376 -0.00059 0.16073 21 A6 0.04385 -0.00573 -0.00072 0.16183 22 A7 0.02036 -0.00283 0.00009 0.16414 23 A8 0.14406 0.00881 0.00061 0.16718 24 A9 0.01416 -0.00675 -0.00054 0.21919 25 A10 -0.17952 0.00570 -0.00002 0.22118 26 A11 -0.01270 -0.00671 0.00010 0.22287 27 A12 0.01442 0.00169 0.00087 0.25175 28 A13 0.03077 -0.00454 -0.00436 0.25751 29 A14 -0.13001 0.00988 -0.00223 0.27906 30 A15 -0.11639 -0.00085 0.00002 0.34008 31 A16 0.22475 0.00367 -0.00012 0.36120 32 A17 -0.09838 -0.01004 0.00005 0.36444 33 A18 0.08688 0.00191 -0.00046 0.36549 34 A19 0.01782 -0.00286 0.00004 0.36694 35 A20 0.04211 -0.00015 -0.00024 0.36718 36 A21 -0.06192 0.00365 0.00019 0.36764 37 A22 -0.06074 0.00010 -0.00072 0.36823 38 A23 -0.00571 -0.00232 0.00011 0.36884 39 A24 0.06731 0.00220 -0.00079 0.39417 40 D1 0.03954 0.02754 -0.00802 0.55297 41 D2 -0.04051 -0.01066 0.00265 0.58430 42 D3 0.13024 0.03057 -0.00273 0.84349 43 D4 0.05019 -0.00764 0.000001000.00000 44 D5 -0.04335 0.30454 0.000001000.00000 45 D6 0.06788 0.29257 0.000001000.00000 46 D7 -0.03644 0.28953 0.000001000.00000 47 D8 0.03058 0.34139 0.000001000.00000 48 D9 0.14181 0.32942 0.000001000.00000 49 D10 0.03749 0.32638 0.000001000.00000 50 D11 -0.16565 -0.22826 0.000001000.00000 51 D12 0.05190 -0.21922 0.000001000.00000 52 D13 0.02018 -0.21212 0.000001000.00000 53 D14 -0.09820 -0.21458 0.000001000.00000 54 D15 0.11935 -0.20554 0.000001000.00000 55 D16 0.08763 -0.19844 0.000001000.00000 56 D17 -0.18785 -0.21320 0.000001000.00000 57 D18 0.02971 -0.20415 0.000001000.00000 58 D19 -0.00201 -0.19705 0.000001000.00000 59 D20 0.10213 -0.02657 0.000001000.00000 60 D21 0.02807 -0.00314 0.000001000.00000 61 D22 0.07883 -0.03900 0.000001000.00000 62 D23 0.00477 -0.01558 0.000001000.00000 63 D24 -0.09461 -0.03764 0.000001000.00000 64 D25 -0.16867 -0.01421 0.000001000.00000 65 D26 -0.07805 0.01795 0.000001000.00000 66 D27 0.01413 0.01555 0.000001000.00000 67 D28 -0.00265 -0.00641 0.000001000.00000 68 D29 0.08953 -0.00881 0.000001000.00000 RFO step: Lambda0=1.722208003D-05 Lambda=-1.48195563D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12729495 RMS(Int)= 0.00894112 Iteration 2 RMS(Cart)= 0.01295783 RMS(Int)= 0.00013781 Iteration 3 RMS(Cart)= 0.00010627 RMS(Int)= 0.00011835 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48583 0.00018 0.00000 0.00135 0.00135 2.48718 R2 2.03163 -0.00120 0.00000 -0.00367 -0.00367 2.02795 R3 2.03284 -0.00071 0.00000 0.00132 0.00132 2.03417 R4 2.86852 -0.00334 0.00000 -0.02048 -0.02048 2.84804 R5 2.03504 -0.00022 0.00000 0.00036 0.00036 2.03540 R6 2.91379 0.00053 0.00000 0.00461 0.00461 2.91840 R7 2.05011 0.00028 0.00000 0.00156 0.00156 2.05167 R8 2.05609 -0.00066 0.00000 -0.00192 -0.00192 2.05417 R9 2.87564 -0.00492 0.00000 -0.02058 -0.02058 2.85506 R10 2.05079 0.00007 0.00000 0.00066 0.00066 2.05145 R11 2.05693 -0.00073 0.00000 -0.00225 -0.00225 2.05468 R12 2.48746 -0.00121 0.00000 -0.00072 -0.00072 2.48674 R13 2.03381 0.00003 0.00000 -0.00036 -0.00036 2.03345 R14 2.03122 0.00013 0.00000 0.00037 0.00037 2.03160 R15 2.03366 -0.00217 0.00000 -0.00591 -0.00591 2.02775 A1 2.12267 0.00048 0.00000 0.00218 0.00218 2.12485 A2 2.13607 -0.00114 0.00000 -0.00592 -0.00592 2.13015 A3 2.02437 0.00068 0.00000 0.00371 0.00371 2.02808 A4 2.18197 -0.00108 0.00000 0.00101 0.00047 2.18244 A5 2.09117 0.00003 0.00000 -0.00056 -0.00110 2.09007 A6 2.00897 0.00109 0.00000 0.00219 0.00165 2.01062 A7 1.97834 -0.00352 0.00000 -0.01104 -0.01107 1.96728 A8 1.91439 0.00110 0.00000 0.00073 0.00071 1.91510 A9 1.89127 0.00147 0.00000 0.00503 0.00497 1.89624 A10 1.91275 0.00091 0.00000 0.00234 0.00234 1.91509 A11 1.89626 0.00042 0.00000 -0.00523 -0.00523 1.89102 A12 1.86737 -0.00021 0.00000 0.00932 0.00931 1.87668 A13 1.98095 -0.00419 0.00000 -0.01582 -0.01589 1.96506 A14 1.92155 0.00013 0.00000 -0.00537 -0.00549 1.91606 A15 1.88369 0.00211 0.00000 0.01182 0.01185 1.89553 A16 1.91519 0.00169 0.00000 -0.00122 -0.00137 1.91382 A17 1.89968 0.00049 0.00000 0.00195 0.00201 1.90169 A18 1.85837 0.00003 0.00000 0.01068 0.01068 1.86905 A19 2.18266 -0.00184 0.00000 -0.00616 -0.00624 2.17642 A20 2.00970 0.00144 0.00000 0.00365 0.00358 2.01328 A21 2.09039 0.00041 0.00000 0.00313 0.00306 2.09345 A22 2.13024 -0.00004 0.00000 -0.00092 -0.00092 2.12932 A23 2.12720 -0.00048 0.00000 -0.00209 -0.00209 2.12511 A24 2.02570 0.00053 0.00000 0.00300 0.00300 2.02870 D1 3.08547 0.00128 0.00000 0.04581 0.04578 3.13125 D2 -0.00384 0.00018 0.00000 -0.01835 -0.01832 -0.02216 D3 -0.04213 0.00023 0.00000 0.04793 0.04790 0.00577 D4 -3.13144 -0.00086 0.00000 -0.01623 -0.01621 3.13554 D5 2.46951 -0.00100 0.00000 -0.20046 -0.20046 2.26904 D6 0.32544 -0.00051 0.00000 -0.19626 -0.19627 0.12916 D7 -1.70742 -0.00170 0.00000 -0.21065 -0.21068 -1.91810 D8 -0.72218 0.00003 0.00000 -0.13906 -0.13903 -0.86121 D9 -2.86625 0.00051 0.00000 -0.13486 -0.13484 -3.00109 D10 1.38408 -0.00068 0.00000 -0.14925 -0.14925 1.23483 D11 -0.92867 -0.00036 0.00000 -0.12676 -0.12679 -1.05546 D12 1.22583 -0.00108 0.00000 -0.14393 -0.14388 1.08195 D13 -3.03563 0.00021 0.00000 -0.12742 -0.12739 3.12017 D14 1.21631 -0.00073 0.00000 -0.13183 -0.13188 1.08443 D15 -2.91238 -0.00146 0.00000 -0.14901 -0.14897 -3.06135 D16 -0.89066 -0.00017 0.00000 -0.13250 -0.13248 -1.02313 D17 -3.03211 -0.00024 0.00000 -0.12233 -0.12240 3.12868 D18 -0.87761 -0.00096 0.00000 -0.13950 -0.13949 -1.01710 D19 1.14411 0.00033 0.00000 -0.12299 -0.12299 1.02111 D20 2.62135 -0.00156 0.00000 0.06756 0.06757 2.68892 D21 -0.55216 -0.00102 0.00000 0.09035 0.09036 -0.46180 D22 0.46337 0.00000 0.00000 0.08690 0.08688 0.55025 D23 -2.71014 0.00054 0.00000 0.10969 0.10967 -2.60046 D24 -1.56391 -0.00125 0.00000 0.07367 0.07368 -1.49024 D25 1.54576 -0.00071 0.00000 0.09646 0.09647 1.64223 D26 -0.02635 -0.00034 0.00000 0.02594 0.02594 -0.00042 D27 3.10366 0.00053 0.00000 0.02569 0.02569 3.12935 D28 -3.13466 -0.00091 0.00000 0.00217 0.00217 -3.13249 D29 -0.00465 -0.00005 0.00000 0.00193 0.00193 -0.00272 Item Value Threshold Converged? Maximum Force 0.004922 0.000450 NO RMS Force 0.001311 0.000300 NO Maximum Displacement 0.465932 0.001800 NO RMS Displacement 0.128817 0.001200 NO Predicted change in Energy=-1.022223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042053 0.731871 2.436362 2 6 0 0.694983 0.344709 1.416968 3 6 0 0.549888 -0.969643 0.693893 4 6 0 0.468570 -0.801173 -0.839087 5 6 0 -0.713338 0.035987 -1.269055 6 6 0 -0.772214 0.732035 -2.384272 7 1 0 0.113649 1.677796 2.918673 8 1 0 1.464291 0.995219 1.036017 9 1 0 -1.551016 0.031753 -0.593652 10 1 0 0.041702 0.753135 -3.086328 11 1 0 -1.641622 1.302686 -2.648663 12 1 0 -0.824114 0.114054 2.843049 13 1 0 -0.332943 -1.489819 1.052737 14 1 0 1.411949 -1.590296 0.924667 15 1 0 1.386270 -0.354382 -1.208799 16 1 0 0.387462 -1.786072 -1.292507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316161 0.000000 3 C 2.506341 1.507120 0.000000 4 C 3.652331 2.540490 1.544352 0.000000 5 C 3.829490 3.048507 2.541692 1.510833 0.000000 6 C 4.875618 4.092935 3.757495 2.505568 1.315925 7 H 1.073145 2.090500 3.485525 4.515752 4.573457 8 H 2.073497 1.077090 2.194052 2.781097 3.312937 9 H 3.456605 3.030684 2.659768 2.198347 1.076053 10 H 5.523366 4.568726 4.185247 2.765535 2.094485 11 H 5.361149 4.786104 4.597703 3.486215 2.090348 12 H 1.076434 2.096322 2.771489 4.008341 4.114336 13 H 2.633427 2.134195 1.085699 2.166946 2.804193 14 H 3.129186 2.121473 1.087022 2.150235 3.460355 15 H 4.062912 2.803794 2.167560 1.085579 2.136439 16 H 4.519843 3.460643 2.153770 1.087288 2.128898 6 7 8 9 10 6 C 0.000000 7 H 5.458979 0.000000 8 H 4.095070 2.415479 0.000000 9 H 2.074427 4.221018 3.560360 0.000000 10 H 1.075075 6.076201 4.367619 3.044762 0.000000 11 H 1.073040 5.849523 4.828882 2.417963 1.824044 12 H 5.263980 1.824940 3.046082 3.513698 6.026240 13 H 4.116142 3.703369 3.066878 2.551368 4.722612 14 H 4.594875 4.042533 2.588442 3.703445 4.843277 15 H 2.687209 4.773399 2.620441 3.025748 2.561166 16 H 2.979541 5.459615 3.783803 2.747832 3.128085 11 12 13 14 15 11 H 0.000000 12 H 5.678033 0.000000 13 H 4.817788 2.453339 0.000000 14 H 5.519269 3.403671 1.752469 0.000000 15 H 3.739948 4.639257 3.059323 2.465730 0.000000 16 H 3.936593 4.709694 2.471218 2.450258 1.747673 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 2.366489 0.912766 0.108721 2 6 0 1.518935 0.094729 -0.478433 3 6 0 0.774009 -1.019978 0.209990 4 6 0 -0.741773 -0.995331 -0.084661 5 6 0 -1.401602 0.283759 0.374871 6 6 0 -2.500984 0.787800 -0.143743 7 1 0 2.875928 1.684370 -0.436016 8 1 0 1.308642 0.206583 -1.528856 9 1 0 -0.913627 0.786234 1.191749 10 1 0 -3.019845 0.309185 -0.954606 11 1 0 -2.935834 1.695835 0.227462 12 1 0 2.599519 0.837954 1.156963 13 1 0 0.939988 -0.964634 1.281498 14 1 0 1.174166 -1.970109 -0.134597 15 1 0 -0.911609 -1.132158 -1.148106 16 1 0 -1.207773 -1.835727 0.424038 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7793975 1.9259268 1.6452297 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 217.2599140981 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= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999585 0.028174 0.004977 -0.003342 Ang= 3.30 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=4722804. 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) = -231.690116610 A.U. after 13 cycles NFock= 13 Conv=0.20D-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 0.000073245 -0.000920172 0.001217930 2 6 -0.001203312 0.002760475 -0.002228292 3 6 0.001192058 -0.001862979 0.001799139 4 6 0.000908167 -0.000966473 -0.001663886 5 6 -0.001291239 0.001391901 0.000735799 6 6 -0.000708392 -0.000279830 -0.000010832 7 1 -0.000233792 0.000257114 -0.000154178 8 1 0.000441579 -0.000184841 0.000979403 9 1 -0.000600778 0.000415131 -0.000828320 10 1 0.000562654 0.000979995 0.000691436 11 1 -0.000316098 -0.000227286 -0.000234615 12 1 0.000667035 0.000664814 -0.001008541 13 1 0.000508652 -0.000236458 -0.000406943 14 1 -0.000363867 -0.001002448 -0.000280071 15 1 0.000077101 -0.000454587 0.000411266 16 1 0.000286986 -0.000334356 0.000980704 ------------------------------------------------------------------- Cartesian Forces: Max 0.002760475 RMS 0.000950908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003192807 RMS 0.000806433 Search for a saddle point. Step number 35 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00337 0.00201 0.01360 0.02058 0.02375 Eigenvalues --- 0.03068 0.03762 0.04450 0.04686 0.05144 Eigenvalues --- 0.05397 0.06143 0.06447 0.08974 0.09306 Eigenvalues --- 0.12929 0.13209 0.15612 0.16023 0.16076 Eigenvalues --- 0.16189 0.16415 0.16722 0.21916 0.22134 Eigenvalues --- 0.22291 0.25183 0.25812 0.27927 0.34007 Eigenvalues --- 0.36120 0.36444 0.36549 0.36694 0.36718 Eigenvalues --- 0.36764 0.36824 0.36884 0.39418 0.55392 Eigenvalues --- 0.58433 0.843521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D9 D10 D5 D6 1 0.38062 0.36403 0.36343 0.34256 0.32597 D7 D11 D12 D14 D17 1 0.32537 -0.18751 -0.17615 -0.17029 -0.16874 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25395 0.00125 -0.00063 -0.00337 2 R2 -0.14149 -0.00088 -0.00040 0.00201 3 R3 0.30229 0.00087 -0.00080 0.01360 4 R4 -0.27044 -0.00691 0.00099 0.02058 5 R5 -0.00001 -0.00098 -0.00043 0.02375 6 R6 0.21594 -0.00470 0.00053 0.03068 7 R7 0.09463 0.00153 -0.00122 0.03762 8 R8 -0.00009 -0.00139 -0.00002 0.04450 9 R9 -0.27060 -0.01819 0.00073 0.04686 10 R10 -0.03000 -0.00011 0.00040 0.05144 11 R11 0.10407 0.00036 -0.00027 0.05397 12 R12 0.25396 -0.00100 -0.00003 0.06143 13 R13 0.00004 0.00162 0.00044 0.06447 14 R14 -0.00002 0.00046 -0.00085 0.08974 15 R15 -0.26283 -0.00214 -0.00039 0.09306 16 A1 0.19527 -0.00149 0.00017 0.12929 17 A2 -0.20976 -0.00068 -0.00064 0.13209 18 A3 0.01332 0.00211 0.00010 0.15612 19 A4 0.01825 0.00242 -0.00008 0.16023 20 A5 -0.06149 0.00311 0.00030 0.16076 21 A6 0.04253 -0.00590 -0.00082 0.16189 22 A7 0.02081 0.00203 -0.00039 0.16415 23 A8 0.14303 0.00827 0.00054 0.16722 24 A9 0.01366 -0.01137 -0.00048 0.21916 25 A10 -0.17929 0.00712 -0.00175 0.22134 26 A11 -0.01201 -0.00857 -0.00054 0.22291 27 A12 0.01361 0.00208 0.00198 0.25183 28 A13 0.03117 -0.00420 0.00359 0.25812 29 A14 -0.12745 0.01242 0.00224 0.27927 30 A15 -0.11668 -0.00081 -0.00002 0.34007 31 A16 0.22516 0.00412 0.00028 0.36120 32 A17 -0.09976 -0.01331 0.00004 0.36444 33 A18 0.08715 0.00178 0.00009 0.36549 34 A19 0.01843 -0.00346 -0.00017 0.36694 35 A20 0.04251 -0.00159 0.00020 0.36718 36 A21 -0.06152 0.00524 -0.00016 0.36764 37 A22 -0.06070 0.00003 0.00036 0.36824 38 A23 -0.00566 -0.00245 -0.00006 0.36884 39 A24 0.06724 0.00235 -0.00051 0.39418 40 D1 0.03748 0.02481 -0.00308 0.55392 41 D2 -0.03905 -0.01491 0.00045 0.58433 42 D3 0.12811 0.02955 -0.00096 0.84352 43 D4 0.05158 -0.01017 0.000001000.00000 44 D5 -0.04026 0.34256 0.000001000.00000 45 D6 0.07216 0.32597 0.000001000.00000 46 D7 -0.03290 0.32537 0.000001000.00000 47 D8 0.03379 0.38062 0.000001000.00000 48 D9 0.14621 0.36403 0.000001000.00000 49 D10 0.04115 0.36343 0.000001000.00000 50 D11 -0.16326 -0.18751 0.000001000.00000 51 D12 0.05553 -0.17615 0.000001000.00000 52 D13 0.02214 -0.16753 0.000001000.00000 53 D14 -0.09500 -0.17029 0.000001000.00000 54 D15 0.12380 -0.15892 0.000001000.00000 55 D16 0.09040 -0.15031 0.000001000.00000 56 D17 -0.18530 -0.16874 0.000001000.00000 57 D18 0.03349 -0.15738 0.000001000.00000 58 D19 0.00010 -0.14876 0.000001000.00000 59 D20 0.09876 -0.04215 0.000001000.00000 60 D21 0.02474 -0.01760 0.000001000.00000 61 D22 0.07847 -0.05818 0.000001000.00000 62 D23 0.00445 -0.03362 0.000001000.00000 63 D24 -0.09663 -0.05501 0.000001000.00000 64 D25 -0.17065 -0.03045 0.000001000.00000 65 D26 -0.07899 0.02456 0.000001000.00000 66 D27 0.01318 0.01830 0.000001000.00000 67 D28 -0.00231 -0.00101 0.000001000.00000 68 D29 0.08986 -0.00728 0.000001000.00000 RFO step: Lambda0=1.135540758D-04 Lambda=-3.75285931D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05049605 RMS(Int)= 0.00117895 Iteration 2 RMS(Cart)= 0.00160969 RMS(Int)= 0.00001660 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00001658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48718 -0.00024 0.00000 -0.00010 -0.00010 2.48708 R2 2.02795 0.00012 0.00000 0.00155 0.00155 2.02951 R3 2.03417 -0.00125 0.00000 -0.00335 -0.00335 2.03082 R4 2.84804 0.00165 0.00000 0.00820 0.00820 2.85624 R5 2.03540 -0.00014 0.00000 -0.00036 -0.00036 2.03505 R6 2.91840 0.00003 0.00000 -0.00131 -0.00131 2.91709 R7 2.05167 -0.00043 0.00000 -0.00065 -0.00065 2.05102 R8 2.05417 0.00022 0.00000 0.00032 0.00032 2.05450 R9 2.85506 0.00300 0.00000 0.01346 0.01346 2.86852 R10 2.05145 -0.00026 0.00000 -0.00041 -0.00041 2.05104 R11 2.05468 -0.00013 0.00000 -0.00042 -0.00042 2.05426 R12 2.48674 -0.00011 0.00000 -0.00028 -0.00028 2.48646 R13 2.03345 -0.00005 0.00000 -0.00016 -0.00016 2.03329 R14 2.03160 -0.00001 0.00000 -0.00001 -0.00001 2.03159 R15 2.02775 0.00019 0.00000 0.00251 0.00251 2.03026 A1 2.12485 0.00028 0.00000 -0.00092 -0.00092 2.12392 A2 2.13015 -0.00049 0.00000 0.00107 0.00107 2.13122 A3 2.02808 0.00022 0.00000 -0.00007 -0.00008 2.02801 A4 2.18244 -0.00038 0.00000 0.00102 0.00096 2.18340 A5 2.09007 -0.00027 0.00000 -0.00014 -0.00020 2.08987 A6 2.01062 0.00065 0.00000 -0.00068 -0.00074 2.00987 A7 1.96728 -0.00319 0.00000 -0.00744 -0.00746 1.95982 A8 1.91510 0.00129 0.00000 0.00123 0.00118 1.91629 A9 1.89624 0.00149 0.00000 0.00999 0.01000 1.90624 A10 1.91509 0.00034 0.00000 -0.00475 -0.00477 1.91032 A11 1.89102 0.00087 0.00000 0.00521 0.00523 1.89625 A12 1.87668 -0.00070 0.00000 -0.00391 -0.00391 1.87277 A13 1.96506 -0.00090 0.00000 0.00509 0.00509 1.97015 A14 1.91606 -0.00056 0.00000 -0.00295 -0.00295 1.91311 A15 1.89553 -0.00001 0.00000 -0.00382 -0.00384 1.89169 A16 1.91382 0.00077 0.00000 -0.00049 -0.00049 1.91334 A17 1.90169 0.00076 0.00000 0.00471 0.00471 1.90640 A18 1.86905 0.00000 0.00000 -0.00291 -0.00292 1.86613 A19 2.17642 0.00027 0.00000 0.00225 0.00224 2.17866 A20 2.01328 0.00094 0.00000 0.00273 0.00272 2.01599 A21 2.09345 -0.00121 0.00000 -0.00505 -0.00506 2.08840 A22 2.12932 -0.00013 0.00000 0.00025 0.00023 2.12956 A23 2.12511 0.00006 0.00000 0.00057 0.00055 2.12566 A24 2.02870 0.00008 0.00000 -0.00072 -0.00073 2.02796 D1 3.13125 0.00011 0.00000 -0.00208 -0.00208 3.12917 D2 -0.02216 0.00050 0.00000 0.01946 0.01946 -0.00269 D3 0.00577 -0.00060 0.00000 -0.00844 -0.00844 -0.00267 D4 3.13554 -0.00021 0.00000 0.01311 0.01311 -3.13453 D5 2.26904 -0.00044 0.00000 0.03309 0.03309 2.30213 D6 0.12916 0.00040 0.00000 0.04348 0.04348 0.17264 D7 -1.91810 -0.00035 0.00000 0.04171 0.04170 -1.87640 D8 -0.86121 -0.00081 0.00000 0.01241 0.01242 -0.84880 D9 -3.00109 0.00003 0.00000 0.02280 0.02281 -2.97829 D10 1.23483 -0.00072 0.00000 0.02103 0.02103 1.25586 D11 -1.05546 0.00031 0.00000 -0.07322 -0.07323 -1.12869 D12 1.08195 0.00027 0.00000 -0.07246 -0.07248 1.00947 D13 3.12017 -0.00005 0.00000 -0.07978 -0.07979 3.04038 D14 1.08443 0.00000 0.00000 -0.08025 -0.08024 1.00419 D15 -3.06135 -0.00004 0.00000 -0.07949 -0.07948 -3.14084 D16 -1.02313 -0.00036 0.00000 -0.08681 -0.08679 -1.10993 D17 3.12868 -0.00015 0.00000 -0.08459 -0.08460 3.04408 D18 -1.01710 -0.00019 0.00000 -0.08383 -0.08384 -1.10094 D19 1.02111 -0.00051 0.00000 -0.09116 -0.09115 0.92996 D20 2.68892 -0.00085 0.00000 -0.00915 -0.00915 2.67977 D21 -0.46180 -0.00091 0.00000 -0.01806 -0.01808 -0.47987 D22 0.55025 -0.00007 0.00000 -0.00853 -0.00852 0.54173 D23 -2.60046 -0.00013 0.00000 -0.01743 -0.01744 -2.61790 D24 -1.49024 -0.00093 0.00000 -0.00746 -0.00744 -1.49768 D25 1.64223 -0.00100 0.00000 -0.01636 -0.01636 1.62587 D26 -0.00042 -0.00117 0.00000 -0.02467 -0.02466 -0.02508 D27 3.12935 -0.00038 0.00000 -0.01341 -0.01340 3.11595 D28 -3.13249 -0.00111 0.00000 -0.01542 -0.01543 3.13526 D29 -0.00272 -0.00033 0.00000 -0.00416 -0.00418 -0.00690 Item Value Threshold Converged? Maximum Force 0.003193 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.138707 0.001800 NO RMS Displacement 0.050658 0.001200 NO Predicted change in Energy=-1.358369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009905 0.739695 2.456296 2 6 0 0.705366 0.343155 1.425140 3 6 0 0.526712 -0.969003 0.696558 4 6 0 0.475336 -0.785830 -0.835332 5 6 0 -0.731121 0.013034 -1.294104 6 6 0 -0.784879 0.725039 -2.399285 7 1 0 0.171912 1.680861 2.940606 8 1 0 1.493869 0.972393 1.048258 9 1 0 -1.593899 -0.041647 -0.653533 10 1 0 0.056012 0.810535 -3.063641 11 1 0 -1.673874 1.254216 -2.688991 12 1 0 -0.801134 0.139726 2.867260 13 1 0 -0.383295 -1.455397 1.033164 14 1 0 1.355370 -1.629307 0.940099 15 1 0 1.384680 -0.300223 -1.174880 16 1 0 0.450312 -1.769385 -1.297615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316108 0.000000 3 C 2.510834 1.511459 0.000000 4 C 3.660260 2.537175 1.543657 0.000000 5 C 3.887633 3.093019 2.551329 1.517957 0.000000 6 C 4.917059 4.122244 3.764876 2.513327 1.315775 7 H 1.073968 2.090614 3.490475 4.520436 4.640031 8 H 2.073175 1.076902 2.197294 2.770680 3.370106 9 H 3.576391 3.123392 2.679502 2.206489 1.075968 10 H 5.520785 4.559524 4.186574 2.773008 2.094480 11 H 5.432081 4.839100 4.609470 3.495274 2.091655 12 H 1.074661 2.095384 2.775680 4.024328 4.163881 13 H 2.642566 2.138602 1.085355 2.162601 2.773707 14 H 3.126500 2.132692 1.087193 2.153618 3.470216 15 H 4.026380 2.763243 2.164638 1.085364 2.142186 16 H 4.538626 3.455614 2.150156 1.087066 2.138414 6 7 8 9 10 6 C 0.000000 7 H 5.508492 0.000000 8 H 4.139979 2.414638 0.000000 9 H 2.071224 4.359239 3.668608 0.000000 10 H 1.075070 6.068103 4.359053 3.042538 0.000000 11 H 1.074369 5.939808 4.907245 2.414279 1.824752 12 H 5.298995 1.824087 3.044526 3.613496 6.029947 13 H 4.086230 3.712507 3.068898 2.511812 4.702260 14 H 4.612494 4.044727 2.607628 3.709248 4.865295 15 H 2.693940 4.725752 2.563946 3.034897 2.562530 16 H 2.993581 5.472131 3.756258 2.752947 3.151239 11 12 13 14 15 11 H 0.000000 12 H 5.733732 0.000000 13 H 4.781426 2.466356 0.000000 14 H 5.537266 3.390270 1.749818 0.000000 15 H 3.750141 4.616301 3.055425 2.498092 0.000000 16 H 3.948449 4.749421 2.495199 2.417874 1.745435 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 2.391344 0.908182 0.104700 2 6 0 1.533376 0.094346 -0.472970 3 6 0 0.772173 -1.006800 0.228851 4 6 0 -0.733705 -0.985365 -0.109896 5 6 0 -1.432672 0.267145 0.386951 6 6 0 -2.517657 0.784626 -0.148107 7 1 0 2.911400 1.666354 -0.450389 8 1 0 1.339037 0.184415 -1.528355 9 1 0 -0.991654 0.731912 1.251359 10 1 0 -2.986320 0.354849 -1.014952 11 1 0 -2.985984 1.662021 0.258240 12 1 0 2.618647 0.848002 1.153322 13 1 0 0.902447 -0.917015 1.302613 14 1 0 1.181387 -1.969574 -0.067122 15 1 0 -0.867000 -1.075788 -1.183242 16 1 0 -1.199119 -1.857987 0.341358 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8366384 1.8908504 1.6286377 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 216.7088662410 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= 8.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002086 0.002339 -0.000646 Ang= -0.37 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=4722756. 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) = -231.690137717 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0018 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 0.000422240 0.000589549 0.000323058 2 6 0.000016607 -0.000602659 -0.000942379 3 6 -0.000691719 0.000960408 0.001753511 4 6 -0.000119162 0.000331896 -0.002512928 5 6 0.000970928 -0.001135791 0.001870410 6 6 -0.000106004 0.000915030 -0.000098247 7 1 -0.000146280 -0.000369818 -0.000226550 8 1 -0.000053506 0.000124796 0.000309332 9 1 -0.000417897 -0.000393002 -0.000353108 10 1 0.000139018 0.000222153 0.000242217 11 1 0.000590311 -0.000505577 0.000321017 12 1 -0.000347397 -0.000006856 -0.000655393 13 1 0.000343080 -0.000320871 0.000281392 14 1 0.000235212 0.000454936 -0.000381074 15 1 0.000137187 -0.000256900 -0.000036652 16 1 -0.000972616 -0.000007293 0.000105394 ------------------------------------------------------------------- Cartesian Forces: Max 0.002512928 RMS 0.000696699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002405612 RMS 0.000602825 Search for a saddle point. Step number 36 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00134 0.00302 0.01292 0.02101 0.02369 Eigenvalues --- 0.03076 0.03749 0.04453 0.04666 0.05143 Eigenvalues --- 0.05402 0.06155 0.06448 0.08959 0.09305 Eigenvalues --- 0.12914 0.13213 0.15621 0.16023 0.16079 Eigenvalues --- 0.16186 0.16417 0.16723 0.21915 0.22134 Eigenvalues --- 0.22300 0.25176 0.25904 0.27987 0.34008 Eigenvalues --- 0.36119 0.36444 0.36549 0.36694 0.36719 Eigenvalues --- 0.36764 0.36824 0.36884 0.39418 0.55574 Eigenvalues --- 0.58438 0.843671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D10 D9 D5 D7 1 0.42601 0.40948 0.40384 0.37353 0.35700 D6 D22 D24 D20 D23 1 0.35136 -0.11856 -0.11433 -0.10466 -0.09121 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25396 0.00015 -0.00057 -0.00134 2 R2 -0.14152 -0.00220 0.00038 0.00302 3 R3 0.30237 0.00389 -0.00073 0.01292 4 R4 -0.27063 -0.00862 -0.00035 0.02101 5 R5 0.00000 -0.00155 -0.00008 0.02369 6 R6 0.21597 0.00227 -0.00018 0.03076 7 R7 0.09465 0.00120 -0.00011 0.03749 8 R8 -0.00010 -0.00231 -0.00007 0.04453 9 R9 -0.27090 -0.02903 0.00046 0.04666 10 R10 -0.03000 -0.00017 0.00001 0.05143 11 R11 0.10408 0.00085 -0.00008 0.05402 12 R12 0.25397 -0.00006 0.00007 0.06155 13 R13 0.00004 0.00237 0.00074 0.06448 14 R14 -0.00002 0.00007 0.00005 0.08959 15 R15 -0.26288 -0.00447 0.00009 0.09305 16 A1 0.19544 -0.00109 -0.00030 0.12914 17 A2 -0.20963 -0.00103 -0.00034 0.13213 18 A3 0.01348 0.00208 -0.00055 0.15621 19 A4 0.01867 -0.00154 0.00001 0.16023 20 A5 -0.06106 0.00205 -0.00027 0.16079 21 A6 0.04298 -0.00009 -0.00035 0.16186 22 A7 0.02075 0.01361 0.00016 0.16417 23 A8 0.14228 0.00244 0.00036 0.16723 24 A9 0.01312 -0.01820 -0.00042 0.21915 25 A10 -0.17876 0.00875 0.00036 0.22134 26 A11 -0.01198 -0.01026 0.00057 0.22300 27 A12 0.01321 0.00298 0.00086 0.25176 28 A13 0.03139 -0.00621 -0.00142 0.25904 29 A14 -0.12790 0.01265 -0.00131 0.27987 30 A15 -0.11632 0.00529 -0.00007 0.34008 31 A16 0.22512 0.00262 0.00001 0.36119 32 A17 -0.09934 -0.01764 0.00015 0.36444 33 A18 0.08616 0.00369 -0.00008 0.36549 34 A19 0.01820 -0.00398 0.00009 0.36694 35 A20 0.04226 -0.00360 -0.00017 0.36719 36 A21 -0.06159 0.00800 0.00001 0.36764 37 A22 -0.06099 -0.00056 -0.00006 0.36824 38 A23 -0.00595 -0.00206 -0.00013 0.36884 39 A24 0.06698 0.00261 0.00000 0.39418 40 D1 0.03787 0.02136 -0.00388 0.55574 41 D2 -0.03982 -0.03334 0.00067 0.58438 42 D3 0.12864 0.02631 -0.00108 0.84367 43 D4 0.05095 -0.02839 0.000001000.00000 44 D5 -0.04071 0.37353 0.000001000.00000 45 D6 0.07269 0.35136 0.000001000.00000 46 D7 -0.03341 0.35700 0.000001000.00000 47 D8 0.03331 0.42601 0.000001000.00000 48 D9 0.14671 0.40384 0.000001000.00000 49 D10 0.04061 0.40948 0.000001000.00000 50 D11 -0.16238 -0.07883 0.000001000.00000 51 D12 0.05600 -0.07055 0.000001000.00000 52 D13 0.02347 -0.05625 0.000001000.00000 53 D14 -0.09337 -0.06034 0.000001000.00000 54 D15 0.12500 -0.05205 0.000001000.00000 55 D16 0.09247 -0.03775 0.000001000.00000 56 D17 -0.18396 -0.05771 0.000001000.00000 57 D18 0.03441 -0.04942 0.000001000.00000 58 D19 0.00188 -0.03512 0.000001000.00000 59 D20 0.09941 -0.10466 0.000001000.00000 60 D21 0.02526 -0.07732 0.000001000.00000 61 D22 0.07852 -0.11856 0.000001000.00000 62 D23 0.00437 -0.09121 0.000001000.00000 63 D24 -0.09677 -0.11433 0.000001000.00000 64 D25 -0.17092 -0.08699 0.000001000.00000 65 D26 -0.07819 0.04316 0.000001000.00000 66 D27 0.01373 0.02670 0.000001000.00000 67 D28 -0.00222 0.01488 0.000001000.00000 68 D29 0.08971 -0.00158 0.000001000.00000 RFO step: Lambda0=2.073074248D-04 Lambda=-1.61582856D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08068394 RMS(Int)= 0.00380044 Iteration 2 RMS(Cart)= 0.00503101 RMS(Int)= 0.00001952 Iteration 3 RMS(Cart)= 0.00001123 RMS(Int)= 0.00001674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48708 -0.00033 0.00000 -0.00045 -0.00045 2.48663 R2 2.02951 -0.00045 0.00000 -0.00115 -0.00115 2.02836 R3 2.03082 0.00001 0.00000 0.00251 0.00251 2.03333 R4 2.85624 -0.00082 0.00000 -0.00325 -0.00325 2.85299 R5 2.03505 -0.00007 0.00000 -0.00073 -0.00073 2.03432 R6 2.91709 0.00035 0.00000 0.00308 0.00308 2.92017 R7 2.05102 -0.00006 0.00000 0.00030 0.00030 2.05133 R8 2.05450 -0.00018 0.00000 -0.00113 -0.00113 2.05337 R9 2.86852 -0.00201 0.00000 -0.01359 -0.01359 2.85493 R10 2.05104 0.00001 0.00000 -0.00004 -0.00004 2.05100 R11 2.05426 -0.00002 0.00000 0.00051 0.00051 2.05477 R12 2.48646 -0.00007 0.00000 0.00033 0.00033 2.48679 R13 2.03329 0.00014 0.00000 0.00108 0.00108 2.03436 R14 2.03159 -0.00002 0.00000 -0.00014 -0.00014 2.03145 R15 2.03026 -0.00082 0.00000 -0.00222 -0.00222 2.02804 A1 2.12392 0.00031 0.00000 -0.00049 -0.00049 2.12343 A2 2.13122 -0.00055 0.00000 -0.00008 -0.00008 2.13113 A3 2.02801 0.00024 0.00000 0.00056 0.00056 2.02856 A4 2.18340 -0.00058 0.00000 -0.00192 -0.00198 2.18142 A5 2.08987 -0.00002 0.00000 0.00013 0.00006 2.08993 A6 2.00987 0.00061 0.00000 0.00196 0.00190 2.01177 A7 1.95982 -0.00140 0.00000 0.00976 0.00975 1.96957 A8 1.91629 0.00032 0.00000 -0.00220 -0.00224 1.91404 A9 1.90624 0.00051 0.00000 -0.00830 -0.00829 1.89795 A10 1.91032 0.00044 0.00000 0.00305 0.00303 1.91336 A11 1.89625 0.00035 0.00000 -0.00377 -0.00375 1.89250 A12 1.87277 -0.00016 0.00000 0.00103 0.00102 1.87380 A13 1.97015 -0.00241 0.00000 -0.00194 -0.00194 1.96821 A14 1.91311 0.00015 0.00000 0.00452 0.00451 1.91762 A15 1.89169 0.00126 0.00000 0.00400 0.00398 1.89568 A16 1.91334 0.00089 0.00000 -0.00032 -0.00032 1.91302 A17 1.90640 0.00035 0.00000 -0.00745 -0.00745 1.89895 A18 1.86613 -0.00013 0.00000 0.00136 0.00133 1.86746 A19 2.17866 -0.00056 0.00000 -0.00140 -0.00141 2.17725 A20 2.01599 0.00047 0.00000 -0.00230 -0.00231 2.01368 A21 2.08840 0.00009 0.00000 0.00383 0.00382 2.09221 A22 2.12956 -0.00002 0.00000 -0.00045 -0.00046 2.12910 A23 2.12566 -0.00015 0.00000 -0.00044 -0.00045 2.12521 A24 2.02796 0.00017 0.00000 0.00089 0.00087 2.02884 D1 3.12917 0.00016 0.00000 0.00535 0.00534 3.13451 D2 -0.00269 -0.00004 0.00000 -0.01646 -0.01646 -0.01915 D3 -0.00267 -0.00044 0.00000 0.00738 0.00737 0.00470 D4 -3.13453 -0.00064 0.00000 -0.01444 -0.01443 3.13423 D5 2.30213 -0.00050 0.00000 0.13756 0.13756 2.43969 D6 0.17264 -0.00033 0.00000 0.12858 0.12858 0.30122 D7 -1.87640 -0.00062 0.00000 0.13346 0.13344 -1.74295 D8 -0.84880 -0.00032 0.00000 0.15847 0.15848 -0.69031 D9 -2.97829 -0.00015 0.00000 0.14949 0.14950 -2.82878 D10 1.25586 -0.00044 0.00000 0.15438 0.15437 1.41023 D11 -1.12869 0.00033 0.00000 0.01204 0.01203 -1.11666 D12 1.00947 -0.00007 0.00000 0.01358 0.01356 1.02303 D13 3.04038 0.00057 0.00000 0.01992 0.01991 3.06030 D14 1.00419 0.00010 0.00000 0.01799 0.01800 1.02219 D15 -3.14084 -0.00030 0.00000 0.01952 0.01953 -3.12130 D16 -1.10993 0.00033 0.00000 0.02587 0.02589 -1.08404 D17 3.04408 0.00035 0.00000 0.01879 0.01879 3.06287 D18 -1.10094 -0.00005 0.00000 0.02032 0.02032 -1.08063 D19 0.92996 0.00059 0.00000 0.02667 0.02667 0.95664 D20 2.67977 -0.00105 0.00000 -0.06318 -0.06318 2.61658 D21 -0.47987 -0.00092 0.00000 -0.05463 -0.05464 -0.53451 D22 0.54173 -0.00023 0.00000 -0.06742 -0.06741 0.47432 D23 -2.61790 -0.00010 0.00000 -0.05886 -0.05887 -2.67677 D24 -1.49768 -0.00079 0.00000 -0.06458 -0.06457 -1.56225 D25 1.62587 -0.00065 0.00000 -0.05602 -0.05602 1.56985 D26 -0.02508 -0.00023 0.00000 0.02129 0.02130 -0.00378 D27 3.11595 0.00002 0.00000 0.01181 0.01182 3.12777 D28 3.13526 -0.00037 0.00000 0.01246 0.01245 -3.13547 D29 -0.00690 -0.00012 0.00000 0.00299 0.00298 -0.00392 Item Value Threshold Converged? Maximum Force 0.002406 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.285275 0.001800 NO RMS Displacement 0.080513 0.001200 NO Predicted change in Energy= 3.523208D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033092 0.719204 2.511995 2 6 0 0.660103 0.373032 1.408124 3 6 0 0.494622 -0.948181 0.696559 4 6 0 0.459970 -0.801219 -0.841332 5 6 0 -0.730211 -0.006970 -1.326152 6 6 0 -0.744847 0.733974 -2.413587 7 1 0 0.196304 1.672557 2.977384 8 1 0 1.342908 1.063119 0.942889 9 1 0 -1.614851 -0.083505 -0.717474 10 1 0 0.117021 0.830061 -3.048860 11 1 0 -1.622723 1.269563 -2.720540 12 1 0 -0.662087 0.062245 3.004832 13 1 0 -0.413899 -1.435130 1.036877 14 1 0 1.327354 -1.594062 0.961295 15 1 0 1.375818 -0.333185 -1.187934 16 1 0 0.422889 -1.793642 -1.284075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315869 0.000000 3 C 2.507786 1.509739 0.000000 4 C 3.706577 2.545382 1.545286 0.000000 5 C 3.980117 3.090896 2.545085 1.510766 0.000000 6 C 4.986659 4.087742 3.746857 2.506070 1.315951 7 H 1.073362 2.089606 3.487036 4.557596 4.711652 8 H 2.072677 1.076515 2.196724 2.727412 3.254452 9 H 3.713426 3.146745 2.682728 2.198940 1.076538 10 H 5.562593 4.513150 4.163280 2.766201 2.094313 11 H 5.515799 4.802179 4.591090 3.486713 2.090557 12 H 1.075992 2.096248 2.772555 4.098483 4.332073 13 H 2.648949 2.135592 1.085516 2.166370 2.779137 14 H 3.070990 2.124697 1.086595 2.151841 3.461914 15 H 4.074299 2.783973 2.169342 1.085341 2.135621 16 H 4.569079 3.463911 2.154730 1.087335 2.126877 6 7 8 9 10 6 C 0.000000 7 H 5.552411 0.000000 8 H 3.966483 2.413563 0.000000 9 H 2.074121 4.473925 3.580487 0.000000 10 H 1.074998 6.085368 4.182245 3.044560 0.000000 11 H 1.073192 5.994797 4.717869 2.417256 1.824189 12 H 5.460525 1.825018 3.045220 3.845070 6.151727 13 H 4.089039 3.714247 3.055560 2.519310 4.701725 14 H 4.593865 4.001835 2.657289 3.708991 4.839693 15 H 2.671754 4.771177 2.547774 3.037725 2.529972 16 H 3.004703 5.497809 3.737229 2.719924 3.176765 11 12 13 14 15 11 H 0.000000 12 H 5.929614 0.000000 13 H 4.784851 2.485272 0.000000 14 H 5.518986 3.298071 1.750124 0.000000 15 H 3.729467 4.678538 3.060581 2.492257 0.000000 16 H 3.953628 4.797522 2.493103 2.428905 1.746496 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 2.464366 0.848243 0.113679 2 6 0 1.506749 0.150558 -0.458785 3 6 0 0.760609 -0.990336 0.190020 4 6 0 -0.750401 -0.980117 -0.133485 5 6 0 -1.457244 0.237946 0.413424 6 6 0 -2.516025 0.798352 -0.131236 7 1 0 2.964604 1.646469 -0.400815 8 1 0 1.198176 0.389900 -1.461972 9 1 0 -1.041854 0.644318 1.319650 10 1 0 -2.961844 0.417580 -1.032279 11 1 0 -2.988404 1.657233 0.305711 12 1 0 2.797848 0.646209 1.116540 13 1 0 0.903477 -0.955583 1.265532 14 1 0 1.181163 -1.928075 -0.162783 15 1 0 -0.898161 -1.035465 -1.207295 16 1 0 -1.203322 -1.870452 0.296008 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0464413 1.8568056 1.6125802 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 216.6196524194 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= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 -0.021852 -0.002495 0.003781 Ang= -2.56 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=4722698. 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) = -231.689877227 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 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 0.000173348 -0.000221909 0.001015601 2 6 -0.002258434 0.002291451 -0.002873630 3 6 0.001030598 -0.001263420 0.000894733 4 6 0.000540110 -0.001340345 -0.001209490 5 6 -0.001016346 0.001766754 0.001451968 6 6 -0.000607945 -0.000059321 -0.000025594 7 1 0.000003457 -0.000095334 0.000142076 8 1 0.001034990 -0.000086990 0.001063937 9 1 -0.000422570 0.000105748 -0.000870871 10 1 0.000389601 0.000832859 0.000673551 11 1 -0.000172193 -0.000265586 -0.000213737 12 1 0.000051460 0.000622099 -0.001049973 13 1 0.000586974 -0.000606572 -0.000143814 14 1 0.000308500 -0.000713528 -0.000500108 15 1 0.000371157 -0.000499672 0.000505837 16 1 -0.000012707 -0.000466233 0.001139514 ------------------------------------------------------------------- Cartesian Forces: Max 0.002873630 RMS 0.000949104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003391420 RMS 0.000864123 Search for a saddle point. Step number 37 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00004 0.00276 0.01305 0.02194 0.02380 Eigenvalues --- 0.03079 0.03793 0.04443 0.04688 0.05143 Eigenvalues --- 0.05390 0.06136 0.06446 0.08980 0.09341 Eigenvalues --- 0.12953 0.13216 0.15623 0.16023 0.16081 Eigenvalues --- 0.16186 0.16417 0.16721 0.21916 0.22151 Eigenvalues --- 0.22302 0.25175 0.26068 0.28071 0.34008 Eigenvalues --- 0.36120 0.36444 0.36550 0.36694 0.36721 Eigenvalues --- 0.36764 0.36827 0.36884 0.39417 0.55569 Eigenvalues --- 0.58439 0.843651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D7 D6 D5 D10 D9 1 0.36696 0.35837 0.33976 0.31296 0.30437 D8 D21 D23 D25 D20 1 0.28576 -0.20185 -0.19997 -0.19607 -0.18375 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25397 -0.00075 -0.00037 -0.00004 2 R2 -0.14150 0.00218 -0.00026 0.00276 3 R3 0.30231 -0.00306 -0.00119 0.01305 4 R4 -0.27056 0.01978 0.00106 0.02194 5 R5 0.00002 0.00009 -0.00059 0.02380 6 R6 0.21593 -0.01421 -0.00014 0.03079 7 R7 0.09464 -0.00021 -0.00140 0.03793 8 R8 -0.00008 0.00218 -0.00027 0.04443 9 R9 -0.27060 0.01558 0.00120 0.04688 10 R10 -0.03000 0.00082 0.00016 0.05143 11 R11 0.10406 0.00044 -0.00012 0.05390 12 R12 0.25397 -0.00015 0.00001 0.06136 13 R13 0.00002 0.00039 0.00057 0.06446 14 R14 -0.00002 -0.00052 -0.00060 0.08980 15 R15 -0.26284 0.00401 -0.00056 0.09341 16 A1 0.19541 -0.00379 0.00021 0.12953 17 A2 -0.20969 0.00600 -0.00052 0.13216 18 A3 0.01342 -0.00221 0.00006 0.15623 19 A4 0.01827 0.00033 -0.00007 0.16023 20 A5 -0.06150 -0.00339 0.00017 0.16081 21 A6 0.04250 0.00359 -0.00065 0.16186 22 A7 0.02065 0.00487 -0.00010 0.16417 23 A8 0.14320 -0.01011 0.00032 0.16721 24 A9 0.01370 0.01347 -0.00031 0.21916 25 A10 -0.17932 -0.01136 -0.00090 0.22151 26 A11 -0.01222 0.01177 -0.00010 0.22302 27 A12 0.01364 -0.00884 0.00090 0.25175 28 A13 0.03102 0.00794 0.00333 0.26068 29 A14 -0.12787 -0.00239 0.00245 0.28071 30 A15 -0.11664 -0.00529 -0.00006 0.34008 31 A16 0.22517 -0.00592 0.00028 0.36120 32 A17 -0.09929 0.01067 -0.00015 0.36444 33 A18 0.08758 -0.00556 0.00025 0.36550 34 A19 0.01841 0.00744 0.00012 0.36694 35 A20 0.04250 -0.00320 0.00038 0.36721 36 A21 -0.06151 -0.00438 -0.00017 0.36764 37 A22 -0.06075 -0.00064 0.00053 0.36827 38 A23 -0.00570 0.00249 0.00006 0.36884 39 A24 0.06719 -0.00179 -0.00010 0.39417 40 D1 0.03737 -0.05213 -0.00459 0.55569 41 D2 -0.03906 0.00415 0.00100 0.58439 42 D3 0.12808 -0.05242 -0.00085 0.84365 43 D4 0.05164 0.00386 0.000001000.00000 44 D5 -0.04115 0.33976 0.000001000.00000 45 D6 0.07119 0.35837 0.000001000.00000 46 D7 -0.03391 0.36696 0.000001000.00000 47 D8 0.03288 0.28576 0.000001000.00000 48 D9 0.14522 0.30437 0.000001000.00000 49 D10 0.04012 0.31296 0.000001000.00000 50 D11 -0.16499 -0.09488 0.000001000.00000 51 D12 0.05371 -0.09872 0.000001000.00000 52 D13 0.02045 -0.10977 0.000001000.00000 53 D14 -0.09685 -0.11280 0.000001000.00000 54 D15 0.12185 -0.11663 0.000001000.00000 55 D16 0.08859 -0.12768 0.000001000.00000 56 D17 -0.18697 -0.12298 0.000001000.00000 57 D18 0.03174 -0.12682 0.000001000.00000 58 D19 -0.00153 -0.13787 0.000001000.00000 59 D20 0.09969 -0.18375 0.000001000.00000 60 D21 0.02567 -0.20185 0.000001000.00000 61 D22 0.07883 -0.18187 0.000001000.00000 62 D23 0.00482 -0.19997 0.000001000.00000 63 D24 -0.09582 -0.17797 0.000001000.00000 64 D25 -0.16984 -0.19607 0.000001000.00000 65 D26 -0.07885 -0.01447 0.000001000.00000 66 D27 0.01329 -0.00695 0.000001000.00000 67 D28 -0.00228 0.00439 0.000001000.00000 68 D29 0.08986 0.01190 0.000001000.00000 RFO step: Lambda0=3.520023671D-04 Lambda=-4.07259762D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15624279 RMS(Int)= 0.02923852 Iteration 2 RMS(Cart)= 0.04391908 RMS(Int)= 0.00092440 Iteration 3 RMS(Cart)= 0.00149653 RMS(Int)= 0.00024015 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00024015 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48663 0.00006 0.00000 -0.00109 -0.00109 2.48554 R2 2.02836 -0.00002 0.00000 0.00341 0.00341 2.03177 R3 2.03333 -0.00089 0.00000 -0.00489 -0.00489 2.02844 R4 2.85299 0.00128 0.00000 0.02730 0.02730 2.88030 R5 2.03432 0.00014 0.00000 0.00061 0.00061 2.03493 R6 2.92017 -0.00142 0.00000 -0.01830 -0.01830 2.90186 R7 2.05133 -0.00026 0.00000 -0.00064 -0.00064 2.05069 R8 2.05337 0.00054 0.00000 0.00339 0.00339 2.05676 R9 2.85493 0.00237 0.00000 0.02845 0.02845 2.88338 R10 2.05100 -0.00006 0.00000 0.00110 0.00110 2.05210 R11 2.05477 -0.00004 0.00000 0.00030 0.00030 2.05507 R12 2.48679 -0.00007 0.00000 -0.00013 -0.00013 2.48666 R13 2.03436 -0.00015 0.00000 -0.00025 -0.00025 2.03411 R14 2.03145 -0.00001 0.00000 -0.00069 -0.00069 2.03076 R15 2.02804 0.00007 0.00000 0.00640 0.00640 2.03444 A1 2.12343 0.00038 0.00000 -0.00450 -0.00450 2.11893 A2 2.13113 -0.00051 0.00000 0.00799 0.00799 2.13913 A3 2.02856 0.00013 0.00000 -0.00347 -0.00347 2.02509 A4 2.18142 -0.00033 0.00000 0.00099 -0.00005 2.18137 A5 2.08993 -0.00037 0.00000 -0.00484 -0.00587 2.08407 A6 2.01177 0.00071 0.00000 0.00469 0.00365 2.01542 A7 1.96957 -0.00339 0.00000 0.00234 0.00203 1.97160 A8 1.91404 0.00124 0.00000 -0.01413 -0.01422 1.89982 A9 1.89795 0.00161 0.00000 0.02294 0.02267 1.92062 A10 1.91336 0.00040 0.00000 -0.01731 -0.01738 1.89598 A11 1.89250 0.00089 0.00000 0.01820 0.01791 1.91042 A12 1.87380 -0.00062 0.00000 -0.01202 -0.01181 1.86199 A13 1.96821 -0.00208 0.00000 0.01220 0.01215 1.98036 A14 1.91762 -0.00038 0.00000 -0.00701 -0.00702 1.91060 A15 1.89568 0.00023 0.00000 -0.00789 -0.00811 1.88757 A16 1.91302 0.00108 0.00000 -0.00872 -0.00865 1.90437 A17 1.89895 0.00131 0.00000 0.01905 0.01903 1.91799 A18 1.86746 -0.00006 0.00000 -0.00839 -0.00842 1.85904 A19 2.17725 0.00028 0.00000 0.01059 0.01044 2.18769 A20 2.01368 0.00068 0.00000 -0.00304 -0.00319 2.01049 A21 2.09221 -0.00096 0.00000 -0.00781 -0.00796 2.08426 A22 2.12910 -0.00013 0.00000 -0.00064 -0.00067 2.12843 A23 2.12521 0.00006 0.00000 0.00385 0.00383 2.12903 A24 2.02884 0.00008 0.00000 -0.00310 -0.00312 2.02572 D1 3.13451 -0.00040 0.00000 -0.07211 -0.07197 3.06254 D2 -0.01915 0.00019 0.00000 0.01697 0.01683 -0.00232 D3 0.00470 -0.00096 0.00000 -0.07404 -0.07390 -0.06919 D4 3.13423 -0.00037 0.00000 0.01505 0.01490 -3.13405 D5 2.43969 -0.00068 0.00000 0.29683 0.29685 2.73654 D6 0.30122 0.00025 0.00000 0.32778 0.32779 0.62901 D7 -1.74295 -0.00062 0.00000 0.33701 0.33721 -1.40574 D8 -0.69031 -0.00124 0.00000 0.21136 0.21123 -0.47909 D9 -2.82878 -0.00031 0.00000 0.24231 0.24216 -2.58662 D10 1.41023 -0.00118 0.00000 0.25154 0.25159 1.66181 D11 -1.11666 0.00075 0.00000 -0.09387 -0.09386 -1.21051 D12 1.02303 0.00042 0.00000 -0.10172 -0.10172 0.92130 D13 3.06030 0.00027 0.00000 -0.12024 -0.12017 2.94013 D14 1.02219 0.00029 0.00000 -0.12303 -0.12299 0.89920 D15 -3.12130 -0.00004 0.00000 -0.13088 -0.13086 3.03102 D16 -1.08404 -0.00019 0.00000 -0.14941 -0.14931 -1.23334 D17 3.06287 0.00027 0.00000 -0.13668 -0.13678 2.92609 D18 -1.08063 -0.00006 0.00000 -0.14453 -0.14465 -1.22527 D19 0.95664 -0.00021 0.00000 -0.16306 -0.16309 0.79355 D20 2.61658 -0.00098 0.00000 -0.19750 -0.19757 2.41901 D21 -0.53451 -0.00107 0.00000 -0.23005 -0.23016 -0.76467 D22 0.47432 0.00016 0.00000 -0.19059 -0.19058 0.28374 D23 -2.67677 0.00007 0.00000 -0.22314 -0.22317 -2.89995 D24 -1.56225 -0.00112 0.00000 -0.18649 -0.18636 -1.74861 D25 1.56985 -0.00121 0.00000 -0.21904 -0.21895 1.35090 D26 -0.00378 -0.00102 0.00000 -0.03161 -0.03158 -0.03536 D27 3.12777 -0.00037 0.00000 -0.01718 -0.01715 3.11062 D28 -3.13547 -0.00094 0.00000 0.00228 0.00225 -3.13323 D29 -0.00392 -0.00028 0.00000 0.01670 0.01667 0.01275 Item Value Threshold Converged? Maximum Force 0.003391 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.568024 0.001800 NO RMS Displacement 0.186784 0.001200 NO Predicted change in Energy= 1.242807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172734 0.721882 2.597627 2 6 0 0.584419 0.430470 1.382892 3 6 0 0.398963 -0.918160 0.697362 4 6 0 0.445202 -0.822921 -0.834584 5 6 0 -0.760342 -0.106165 -1.435457 6 6 0 -0.715480 0.760798 -2.424349 7 1 0 0.397052 1.669710 3.052913 8 1 0 1.156658 1.156181 0.830202 9 1 0 -1.713045 -0.383265 -1.018059 10 1 0 0.212325 1.060470 -2.876246 11 1 0 -1.605430 1.214606 -2.825688 12 1 0 -0.394572 0.034484 3.195825 13 1 0 -0.560787 -1.331341 0.990230 14 1 0 1.158357 -1.618434 1.040190 15 1 0 1.352216 -0.308655 -1.138039 16 1 0 0.513195 -1.831797 -1.234819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315290 0.000000 3 C 2.520303 1.524188 0.000000 4 C 3.773689 2.550994 1.535600 0.000000 5 C 4.221618 3.168509 2.559735 1.525819 0.000000 6 C 5.100067 4.036575 3.715638 2.526401 1.315882 7 H 1.075166 2.088011 3.499385 4.618242 4.963744 8 H 2.068940 1.076838 2.212383 2.682261 3.225154 9 H 4.225009 3.421267 2.772970 2.210201 1.076405 10 H 5.484478 4.321529 4.089069 2.787431 2.093559 11 H 5.728612 4.808581 4.580193 3.510143 2.095555 12 H 1.073402 2.098083 2.789183 4.205301 4.647832 13 H 2.708782 2.137676 1.085178 2.144867 2.724855 14 H 2.978950 2.155194 1.088391 2.157825 3.478102 15 H 4.050726 2.736953 2.156127 1.085922 2.142979 16 H 4.617882 3.460540 2.140352 1.087494 2.154057 6 7 8 9 10 6 C 0.000000 7 H 5.662530 0.000000 8 H 3.775359 2.404404 0.000000 9 H 2.069219 5.023946 3.744484 0.000000 10 H 1.074633 5.963239 3.826053 3.040440 0.000000 11 H 1.076580 6.226958 4.582366 2.415014 1.824978 12 H 5.675990 1.822376 3.043138 4.435054 6.187973 13 H 4.007534 3.765424 3.027043 2.501953 4.611734 14 H 4.601635 3.929699 2.782550 3.742591 4.838385 15 H 2.659641 4.731843 2.461292 3.068515 2.489019 16 H 3.105829 5.537029 3.688681 2.664841 3.339164 11 12 13 14 15 11 H 0.000000 12 H 6.254397 0.000000 13 H 4.704716 2.599568 0.000000 14 H 5.532599 3.128976 1.743668 0.000000 15 H 3.730436 4.685230 3.038913 2.549075 0.000000 16 H 4.037327 4.892612 2.520861 2.374326 1.741633 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 2.589138 0.757436 0.141527 2 6 0 1.481456 0.273530 -0.376991 3 6 0 0.738022 -0.952911 0.139049 4 6 0 -0.746804 -0.962157 -0.252455 5 6 0 -1.569815 0.106715 0.460489 6 6 0 -2.504554 0.845888 -0.097571 7 1 0 3.105536 1.584231 -0.312042 8 1 0 1.080542 0.714868 -1.273690 9 1 0 -1.369858 0.212827 1.512822 10 1 0 -2.742894 0.767916 -1.142535 11 1 0 -3.072765 1.567015 0.464690 12 1 0 3.036540 0.352443 1.029223 13 1 0 0.811328 -0.977680 1.221464 14 1 0 1.215239 -1.859913 -0.227293 15 1 0 -0.838990 -0.824823 -1.325706 16 1 0 -1.149341 -1.947886 -0.031220 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2925731 1.7808189 1.5694810 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 215.4657609459 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= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998214 -0.059485 0.004440 0.003291 Ang= -6.85 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=4722654. 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) = -231.688630378 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0020 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 -0.000378479 0.002845718 0.000477784 2 6 0.005963022 -0.005551040 -0.001665265 3 6 -0.007822755 0.004221162 0.005644891 4 6 0.001446407 0.004156187 -0.007907721 5 6 0.003116356 -0.006455493 0.003531977 6 6 0.000445421 0.002046554 0.000150054 7 1 -0.001543133 -0.000543682 -0.000950798 8 1 -0.000652178 -0.000124940 -0.000122239 9 1 -0.000140206 -0.000000221 0.000706057 10 1 0.000244774 0.000106207 0.000107962 11 1 0.001717344 -0.001466681 0.001326868 12 1 -0.000404388 -0.001380459 0.000013646 13 1 0.000046808 -0.001667296 0.001423184 14 1 0.001032035 0.003517591 -0.001049976 15 1 0.000249072 -0.000391769 -0.000360467 16 1 -0.003320099 0.000688163 -0.001325956 ------------------------------------------------------------------- Cartesian Forces: Max 0.007907721 RMS 0.002832759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009257012 RMS 0.001886537 Search for a saddle point. Step number 38 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00043 0.00346 0.01302 0.02241 0.02389 Eigenvalues --- 0.03088 0.03822 0.04442 0.04690 0.05137 Eigenvalues --- 0.05373 0.06136 0.06424 0.08990 0.09412 Eigenvalues --- 0.12994 0.13246 0.15634 0.16023 0.16076 Eigenvalues --- 0.16174 0.16415 0.16732 0.21917 0.22132 Eigenvalues --- 0.22302 0.25177 0.26202 0.28156 0.34008 Eigenvalues --- 0.36118 0.36445 0.36550 0.36694 0.36722 Eigenvalues --- 0.36764 0.36830 0.36885 0.39417 0.55557 Eigenvalues --- 0.58440 0.843701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D10 D5 D7 D9 1 0.36736 0.36360 0.35944 0.35569 0.35423 D6 D22 D24 D20 D23 1 0.34632 -0.20182 -0.19944 -0.19554 -0.19533 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25401 0.00082 -0.00038 -0.00043 2 R2 -0.14159 -0.00077 0.00143 0.00346 3 R3 0.30244 0.00295 -0.00017 0.01302 4 R4 -0.27125 0.00254 -0.00209 0.02241 5 R5 0.00000 -0.00110 0.00121 0.02389 6 R6 0.21641 0.00692 0.00142 0.03088 7 R7 0.09466 0.00140 0.00209 0.03822 8 R8 -0.00017 -0.00219 0.00015 0.04442 9 R9 -0.27132 -0.01654 0.00207 0.04690 10 R10 -0.03003 -0.00008 -0.00050 0.05137 11 R11 0.10406 0.00036 0.00025 0.05373 12 R12 0.25398 -0.00016 -0.00066 0.06136 13 R13 0.00002 0.00140 0.00153 0.06424 14 R14 0.00000 -0.00005 0.00047 0.08990 15 R15 -0.26300 -0.00206 0.00079 0.09412 16 A1 0.19558 -0.00017 -0.00063 0.12994 17 A2 -0.20985 0.00113 -0.00043 0.13246 18 A3 0.01355 -0.00097 -0.00135 0.15634 19 A4 0.02009 -0.00442 0.00019 0.16023 20 A5 -0.05945 -0.00115 -0.00083 0.16076 21 A6 0.04419 0.00607 0.00026 0.16174 22 A7 0.01964 0.01305 0.00057 0.16415 23 A8 0.14298 -0.00101 0.00111 0.16732 24 A9 0.01298 -0.01238 -0.00062 0.21917 25 A10 -0.17805 0.00423 0.00152 0.22132 26 A11 -0.01321 -0.00295 0.00091 0.22302 27 A12 0.01379 -0.00150 0.00251 0.25177 28 A13 0.03206 -0.00325 -0.00870 0.26202 29 A14 -0.12843 0.00685 -0.00760 0.28156 30 A15 -0.11521 0.00274 0.00010 0.34008 31 A16 0.22511 -0.00043 -0.00001 0.36118 32 A17 -0.09830 -0.00715 0.00045 0.36445 33 A18 0.08476 0.00159 -0.00045 0.36550 34 A19 0.01748 0.00041 -0.00024 0.36694 35 A20 0.04188 -0.00528 -0.00109 0.36722 36 A21 -0.06194 0.00510 0.00056 0.36764 37 A22 -0.06109 -0.00063 -0.00170 0.36830 38 A23 -0.00615 -0.00020 0.00036 0.36885 39 A24 0.06692 0.00087 0.00006 0.39417 40 D1 0.04044 0.00336 -0.00750 0.55557 41 D2 -0.04074 -0.00511 0.00263 0.58440 42 D3 0.13117 0.00537 -0.00178 0.84370 43 D4 0.05000 -0.00310 0.000001000.00000 44 D5 -0.04566 0.35944 0.000001000.00000 45 D6 0.06736 0.34632 0.000001000.00000 46 D7 -0.03934 0.35569 0.000001000.00000 47 D8 0.02861 0.36736 0.000001000.00000 48 D9 0.14163 0.35423 0.000001000.00000 49 D10 0.03493 0.36360 0.000001000.00000 50 D11 -0.16571 -0.01355 0.000001000.00000 51 D12 0.05252 -0.01131 0.000001000.00000 52 D13 0.02128 -0.00426 0.000001000.00000 53 D14 -0.09613 -0.00345 0.000001000.00000 54 D15 0.12209 -0.00121 0.000001000.00000 55 D16 0.09086 0.00584 0.000001000.00000 56 D17 -0.18643 -0.00449 0.000001000.00000 57 D18 0.03180 -0.00226 0.000001000.00000 58 D19 0.00056 0.00479 0.000001000.00000 59 D20 0.10509 -0.19554 0.000001000.00000 60 D21 0.03110 -0.18905 0.000001000.00000 61 D22 0.08343 -0.20182 0.000001000.00000 62 D23 0.00943 -0.19533 0.000001000.00000 63 D24 -0.09276 -0.19944 0.000001000.00000 64 D25 -0.16675 -0.19294 0.000001000.00000 65 D26 -0.07743 0.01671 0.000001000.00000 66 D27 0.01436 0.00472 0.000001000.00000 67 D28 -0.00295 0.01020 0.000001000.00000 68 D29 0.08884 -0.00179 0.000001000.00000 RFO step: Lambda0=2.222622962D-04 Lambda=-1.65130504D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12265840 RMS(Int)= 0.01312257 Iteration 2 RMS(Cart)= 0.01852213 RMS(Int)= 0.00030511 Iteration 3 RMS(Cart)= 0.00032204 RMS(Int)= 0.00014891 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48554 0.00051 0.00000 0.00189 0.00189 2.48743 R2 2.03177 -0.00120 0.00000 -0.00327 -0.00327 2.02850 R3 2.02844 0.00111 0.00000 0.00729 0.00729 2.03573 R4 2.88030 -0.00485 0.00000 -0.01526 -0.01526 2.86503 R5 2.03493 -0.00037 0.00000 -0.00169 -0.00169 2.03324 R6 2.90186 0.00379 0.00000 0.02378 0.02378 2.92564 R7 2.05069 0.00098 0.00000 0.00232 0.00232 2.05301 R8 2.05676 -0.00187 0.00000 -0.00540 -0.00540 2.05136 R9 2.88338 -0.00926 0.00000 -0.03944 -0.03944 2.84394 R10 2.05210 0.00012 0.00000 -0.00087 -0.00087 2.05123 R11 2.05507 -0.00036 0.00000 0.00006 0.00006 2.05513 R12 2.48666 -0.00066 0.00000 -0.00010 -0.00010 2.48655 R13 2.03411 0.00040 0.00000 0.00170 0.00170 2.03581 R14 2.03076 0.00020 0.00000 0.00042 0.00042 2.03119 R15 2.03444 -0.00253 0.00000 -0.00696 -0.00696 2.02748 A1 2.11893 0.00079 0.00000 0.00340 0.00340 2.12233 A2 2.13913 -0.00131 0.00000 -0.00414 -0.00415 2.13498 A3 2.02509 0.00053 0.00000 0.00072 0.00072 2.02581 A4 2.18137 -0.00116 0.00000 -0.00559 -0.00615 2.17522 A5 2.08407 0.00074 0.00000 0.00257 0.00201 2.08608 A6 2.01542 0.00052 0.00000 0.00696 0.00641 2.02183 A7 1.97160 -0.00162 0.00000 0.01430 0.01405 1.98565 A8 1.89982 0.00069 0.00000 0.00787 0.00750 1.90733 A9 1.92062 -0.00063 0.00000 -0.02984 -0.02985 1.89077 A10 1.89598 0.00138 0.00000 0.01688 0.01663 1.91261 A11 1.91042 0.00019 0.00000 -0.01479 -0.01478 1.89564 A12 1.86199 0.00011 0.00000 0.00599 0.00612 1.86811 A13 1.98036 -0.00539 0.00000 -0.01288 -0.01291 1.96745 A14 1.91060 0.00127 0.00000 0.01204 0.01200 1.92260 A15 1.88757 0.00345 0.00000 0.00991 0.00966 1.89723 A16 1.90437 0.00185 0.00000 0.00472 0.00480 1.90917 A17 1.91799 -0.00059 0.00000 -0.02018 -0.02018 1.89781 A18 1.85904 -0.00031 0.00000 0.00773 0.00762 1.86666 A19 2.18769 -0.00271 0.00000 -0.00634 -0.00643 2.18125 A20 2.01049 0.00097 0.00000 -0.00449 -0.00459 2.00590 A21 2.08426 0.00177 0.00000 0.01176 0.01166 2.09592 A22 2.12843 0.00028 0.00000 -0.00031 -0.00039 2.12804 A23 2.12903 -0.00082 0.00000 -0.00264 -0.00272 2.12632 A24 2.02572 0.00054 0.00000 0.00304 0.00296 2.02867 D1 3.06254 0.00211 0.00000 0.05468 0.05464 3.11718 D2 -0.00232 0.00040 0.00000 -0.01040 -0.01036 -0.01268 D3 -0.06919 0.00101 0.00000 0.05740 0.05737 -0.01183 D4 -3.13405 -0.00070 0.00000 -0.00767 -0.00764 3.14149 D5 2.73654 -0.00060 0.00000 0.20243 0.20243 2.93897 D6 0.62901 -0.00177 0.00000 0.16630 0.16622 0.79524 D7 -1.40574 -0.00195 0.00000 0.17137 0.17137 -1.23437 D8 -0.47909 0.00107 0.00000 0.26508 0.26513 -0.21396 D9 -2.58662 -0.00011 0.00000 0.22895 0.22892 -2.35769 D10 1.66181 -0.00029 0.00000 0.23401 0.23407 1.89589 D11 -1.21051 -0.00079 0.00000 0.05668 0.05658 -1.15393 D12 0.92130 -0.00118 0.00000 0.06273 0.06259 0.98389 D13 2.94013 0.00103 0.00000 0.08378 0.08377 3.02390 D14 0.89920 -0.00001 0.00000 0.08761 0.08771 0.98691 D15 3.03102 -0.00040 0.00000 0.09366 0.09371 3.12473 D16 -1.23334 0.00181 0.00000 0.11471 0.11489 -1.11845 D17 2.92609 0.00100 0.00000 0.09608 0.09605 3.02214 D18 -1.22527 0.00061 0.00000 0.10213 0.10205 -1.12322 D19 0.79355 0.00282 0.00000 0.12319 0.12323 0.91678 D20 2.41901 -0.00128 0.00000 -0.11361 -0.11366 2.30536 D21 -0.76467 -0.00044 0.00000 -0.08740 -0.08754 -0.85221 D22 0.28374 -0.00060 0.00000 -0.12375 -0.12372 0.16001 D23 -2.89995 0.00025 0.00000 -0.09754 -0.09761 -2.99756 D24 -1.74861 -0.00096 0.00000 -0.12435 -0.12419 -1.87280 D25 1.35090 -0.00012 0.00000 -0.09814 -0.09808 1.25282 D26 -0.03536 0.00028 0.00000 0.03766 0.03773 0.00237 D27 3.11062 0.00036 0.00000 0.01345 0.01352 3.12414 D28 -3.13323 -0.00057 0.00000 0.01081 0.01074 -3.12248 D29 0.01275 -0.00049 0.00000 -0.01339 -0.01346 -0.00071 Item Value Threshold Converged? Maximum Force 0.009257 0.000450 NO RMS Force 0.001887 0.000300 NO Maximum Displacement 0.633958 0.001800 NO RMS Displacement 0.134155 0.001200 NO Predicted change in Energy=-7.606006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240259 0.710943 2.621526 2 6 0 0.486315 0.461075 1.352810 3 6 0 0.347154 -0.900209 0.700021 4 6 0 0.421600 -0.861468 -0.845885 5 6 0 -0.740517 -0.133484 -1.465876 6 6 0 -0.641498 0.790648 -2.397315 7 1 0 0.376330 1.690666 3.038529 8 1 0 0.821182 1.256994 0.710915 9 1 0 -1.709583 -0.431509 -1.101633 10 1 0 0.308878 1.098025 -2.794331 11 1 0 -1.506867 1.267069 -2.815968 12 1 0 -0.096735 -0.051431 3.303957 13 1 0 -0.591781 -1.351553 1.008191 14 1 0 1.143377 -1.538977 1.069324 15 1 0 1.349324 -0.396426 -1.164149 16 1 0 0.434028 -1.882502 -1.220118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316289 0.000000 3 C 2.509864 1.516111 0.000000 4 C 3.811601 2.566626 1.548182 0.000000 5 C 4.287404 3.131072 2.542047 1.504947 0.000000 6 C 5.096333 3.929888 3.664685 2.503318 1.315828 7 H 1.073435 2.089411 3.490286 4.648022 4.986434 8 H 2.070285 1.075943 2.208698 2.659168 3.018402 9 H 4.355341 3.412179 2.774131 2.189112 1.077302 10 H 5.430106 4.199521 4.025531 2.765640 2.093476 11 H 5.738298 4.690534 4.527324 3.482941 2.090835 12 H 1.077260 2.099900 2.774516 4.259814 4.813781 13 H 2.747550 2.136978 1.086407 2.169037 2.761670 14 H 2.878732 2.124218 1.085533 2.155924 3.457124 15 H 4.097271 2.795563 2.175608 1.085462 2.127819 16 H 4.639152 3.480668 2.158560 1.087527 2.121089 6 7 8 9 10 6 C 0.000000 7 H 5.603071 0.000000 8 H 3.466700 2.409097 0.000000 9 H 2.076840 5.098588 3.541348 0.000000 10 H 1.074857 5.863278 3.546051 3.046127 0.000000 11 H 1.072898 6.164494 4.225969 2.421818 1.823726 12 H 5.788813 1.824594 3.046049 4.706905 6.218914 13 H 4.023552 3.783465 2.981503 2.558773 4.612028 14 H 4.542083 3.859627 2.837204 3.752189 4.751632 15 H 2.625493 4.792198 2.555112 3.059747 2.444055 16 H 3.112600 5.559400 3.706105 2.591234 3.373034 11 12 13 14 15 11 H 0.000000 12 H 6.417194 0.000000 13 H 4.724273 2.684386 0.000000 14 H 5.476603 2.957069 1.746322 0.000000 15 H 3.695070 4.708936 3.065814 2.517189 0.000000 16 H 4.029096 4.909357 2.509891 2.421308 1.746231 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 2.634485 0.697675 0.118964 2 6 0 1.433923 0.348564 -0.292606 3 6 0 0.727333 -0.933845 0.100778 4 6 0 -0.770662 -0.965727 -0.288919 5 6 0 -1.589204 0.047548 0.464825 6 6 0 -2.454846 0.874632 -0.081067 7 1 0 3.098482 1.608635 -0.208332 8 1 0 0.895308 0.993720 -0.964410 9 1 0 -1.434933 0.053501 1.531008 10 1 0 -2.644680 0.882022 -1.139002 11 1 0 -3.024139 1.567648 0.507784 12 1 0 3.213345 0.086477 0.791160 13 1 0 0.828272 -1.085025 1.171869 14 1 0 1.229762 -1.763745 -0.386266 15 1 0 -0.883333 -0.798511 -1.355489 16 1 0 -1.164267 -1.957802 -0.080169 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4577348 1.7948269 1.5717094 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 216.0681906919 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= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999481 -0.031999 -0.002045 0.003123 Ang= -3.69 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=4722698. 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) = -231.689064841 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0018 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 0.000316864 -0.000593420 0.000818418 2 6 -0.000726795 0.002493111 -0.002302349 3 6 0.000520086 -0.001923747 0.001027338 4 6 0.002293744 -0.000284214 0.000045279 5 6 -0.002592202 0.000464047 0.001297268 6 6 -0.000450533 -0.000193441 -0.000789783 7 1 -0.000209674 -0.000007711 -0.000102836 8 1 0.000163657 0.000121315 0.000233070 9 1 -0.000369740 0.001114687 -0.000754982 10 1 0.000108736 0.000661316 0.000939762 11 1 -0.000262229 0.000176031 -0.000018971 12 1 -0.000146631 0.000801509 -0.001485680 13 1 0.000606793 -0.000672334 -0.001197089 14 1 0.000320371 -0.001256986 -0.000866173 15 1 0.000730860 -0.000519882 0.001604546 16 1 -0.000303307 -0.000380282 0.001552181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002592202 RMS 0.001021987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005770972 RMS 0.001320911 Search for a saddle point. Step number 39 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00121 0.00324 0.01304 0.02244 0.02389 Eigenvalues --- 0.03096 0.03851 0.04430 0.04730 0.05146 Eigenvalues --- 0.05364 0.06108 0.06438 0.09019 0.09420 Eigenvalues --- 0.13013 0.13235 0.15630 0.16024 0.16085 Eigenvalues --- 0.16189 0.16419 0.16724 0.21916 0.22166 Eigenvalues --- 0.22309 0.25182 0.26303 0.28248 0.34008 Eigenvalues --- 0.36121 0.36445 0.36551 0.36695 0.36723 Eigenvalues --- 0.36765 0.36832 0.36885 0.39416 0.55535 Eigenvalues --- 0.58440 0.843671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D6 D10 D7 D8 1 0.36002 0.35766 0.35661 0.35425 0.35385 D5 D24 D22 D20 D25 1 0.35149 -0.21028 -0.20189 -0.20177 -0.19304 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25396 -0.00029 0.00006 -0.00121 2 R2 -0.14151 0.00072 0.00060 0.00324 3 R3 0.30225 -0.00242 -0.00008 0.01304 4 R4 -0.27091 0.01183 0.00005 0.02244 5 R5 0.00005 -0.00111 0.00025 0.02389 6 R6 0.21584 -0.00513 -0.00023 0.03096 7 R7 0.09460 -0.00084 -0.00080 0.03851 8 R8 -0.00004 0.00006 0.00017 0.04430 9 R9 -0.27033 0.00372 0.00066 0.04730 10 R10 -0.03001 0.00010 0.00055 0.05146 11 R11 0.10404 -0.00070 -0.00010 0.05364 12 R12 0.25398 0.00113 0.00045 0.06108 13 R13 -0.00002 0.00048 0.00032 0.06438 14 R14 -0.00001 -0.00044 -0.00141 0.09019 15 R15 -0.26283 0.00200 -0.00024 0.09420 16 A1 0.19544 -0.00112 -0.00010 0.13013 17 A2 -0.20984 0.00090 -0.00073 0.13235 18 A3 0.01348 0.00025 0.00023 0.15630 19 A4 0.01891 -0.00490 -0.00024 0.16024 20 A5 -0.06092 0.00034 0.00057 0.16085 21 A6 0.04274 0.00458 -0.00036 0.16189 22 A7 0.01994 -0.00294 -0.00070 0.16419 23 A8 0.14464 0.00403 0.00056 0.16724 24 A9 0.01451 0.00509 -0.00026 0.21916 25 A10 -0.17975 -0.00550 -0.00154 0.22166 26 A11 -0.01294 0.00082 -0.00123 0.22309 27 A12 0.01476 -0.00134 -0.00016 0.25182 28 A13 0.03091 -0.00189 0.00469 0.26303 29 A14 -0.12787 -0.00312 0.00490 0.28248 30 A15 -0.11665 -0.00624 -0.00018 0.34008 31 A16 0.22513 0.00748 0.00080 0.36121 32 A17 -0.09922 0.00081 -0.00020 0.36445 33 A18 0.08839 0.00317 0.00027 0.36551 34 A19 0.01817 0.00280 0.00024 0.36695 35 A20 0.04259 0.00098 0.00044 0.36723 36 A21 -0.06176 -0.00355 -0.00052 0.36765 37 A22 -0.06049 -0.00042 0.00068 0.36832 38 A23 -0.00549 0.00083 -0.00004 0.36885 39 A24 0.06744 -0.00037 -0.00007 0.39416 40 D1 0.03804 -0.00901 -0.00760 0.55535 41 D2 -0.03938 -0.01148 0.00074 0.58440 42 D3 0.12867 -0.01137 -0.00161 0.84367 43 D4 0.05125 -0.01383 0.000001000.00000 44 D5 -0.04662 0.35149 0.000001000.00000 45 D6 0.06427 0.35766 0.000001000.00000 46 D7 -0.03979 0.35425 0.000001000.00000 47 D8 0.02761 0.35385 0.000001000.00000 48 D9 0.13849 0.36002 0.000001000.00000 49 D10 0.03444 0.35661 0.000001000.00000 50 D11 -0.17182 0.02926 0.000001000.00000 51 D12 0.04726 0.03532 0.000001000.00000 52 D13 0.01350 0.03374 0.000001000.00000 53 D14 -0.10471 0.02830 0.000001000.00000 54 D15 0.11437 0.03436 0.000001000.00000 55 D16 0.08061 0.03277 0.000001000.00000 56 D17 -0.19411 0.02411 0.000001000.00000 57 D18 0.02497 0.03017 0.000001000.00000 58 D19 -0.00879 0.02859 0.000001000.00000 59 D20 0.10564 -0.20177 0.000001000.00000 60 D21 0.03194 -0.18453 0.000001000.00000 61 D22 0.08503 -0.20189 0.000001000.00000 62 D23 0.01134 -0.18465 0.000001000.00000 63 D24 -0.08969 -0.21028 0.000001000.00000 64 D25 -0.16339 -0.19304 0.000001000.00000 65 D26 -0.07895 0.00917 0.000001000.00000 66 D27 0.01349 0.01179 0.000001000.00000 67 D28 -0.00264 -0.00893 0.000001000.00000 68 D29 0.08980 -0.00632 0.000001000.00000 RFO step: Lambda0=2.937414309D-06 Lambda=-4.71493567D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03533928 RMS(Int)= 0.00041230 Iteration 2 RMS(Cart)= 0.00074356 RMS(Int)= 0.00002022 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00002022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48743 -0.00070 0.00000 -0.00079 -0.00079 2.48663 R2 2.02850 -0.00007 0.00000 0.00115 0.00115 2.02965 R3 2.03573 -0.00146 0.00000 -0.00405 -0.00405 2.03168 R4 2.86503 0.00125 0.00000 0.00646 0.00646 2.87149 R5 2.03324 0.00000 0.00000 0.00003 0.00003 2.03327 R6 2.92564 -0.00388 0.00000 -0.00895 -0.00895 2.91669 R7 2.05301 -0.00058 0.00000 -0.00179 -0.00179 2.05122 R8 2.05136 0.00068 0.00000 0.00186 0.00186 2.05322 R9 2.84394 0.00355 0.00000 0.01568 0.01568 2.85961 R10 2.05123 -0.00007 0.00000 0.00007 0.00007 2.05130 R11 2.05513 -0.00018 0.00000 -0.00073 -0.00073 2.05439 R12 2.48655 0.00031 0.00000 0.00096 0.00096 2.48752 R13 2.03581 -0.00023 0.00000 -0.00078 -0.00078 2.03503 R14 2.03119 -0.00006 0.00000 -0.00027 -0.00027 2.03092 R15 2.02748 0.00030 0.00000 0.00313 0.00313 2.03061 A1 2.12233 0.00034 0.00000 -0.00065 -0.00065 2.12168 A2 2.13498 -0.00073 0.00000 -0.00024 -0.00025 2.13474 A3 2.02581 0.00040 0.00000 0.00092 0.00092 2.02673 A4 2.17522 -0.00039 0.00000 0.00003 0.00003 2.17525 A5 2.08608 -0.00005 0.00000 0.00142 0.00142 2.08750 A6 2.02183 0.00045 0.00000 -0.00148 -0.00148 2.02035 A7 1.98565 -0.00577 0.00000 -0.01116 -0.01117 1.97448 A8 1.90733 0.00242 0.00000 0.00496 0.00487 1.91220 A9 1.89077 0.00294 0.00000 0.01175 0.01175 1.90251 A10 1.91261 0.00042 0.00000 -0.00671 -0.00672 1.90589 A11 1.89564 0.00101 0.00000 0.00186 0.00191 1.89754 A12 1.86811 -0.00074 0.00000 0.00011 0.00007 1.86818 A13 1.96745 -0.00275 0.00000 0.00171 0.00172 1.96917 A14 1.92260 -0.00086 0.00000 -0.00703 -0.00705 1.91555 A15 1.89723 0.00007 0.00000 -0.00721 -0.00723 1.89000 A16 1.90917 0.00195 0.00000 0.00625 0.00625 1.91542 A17 1.89781 0.00163 0.00000 0.00506 0.00506 1.90287 A18 1.86666 0.00013 0.00000 0.00127 0.00121 1.86787 A19 2.18125 -0.00001 0.00000 0.00163 0.00162 2.18287 A20 2.00590 0.00138 0.00000 0.00491 0.00490 2.01081 A21 2.09592 -0.00136 0.00000 -0.00642 -0.00643 2.08949 A22 2.12804 -0.00022 0.00000 0.00030 0.00028 2.12832 A23 2.12632 0.00007 0.00000 0.00076 0.00075 2.12707 A24 2.02867 0.00016 0.00000 -0.00089 -0.00091 2.02777 D1 3.11718 0.00025 0.00000 -0.00896 -0.00897 3.10822 D2 -0.01268 0.00012 0.00000 -0.00598 -0.00597 -0.01866 D3 -0.01183 -0.00049 0.00000 -0.01157 -0.01157 -0.02340 D4 3.14149 -0.00062 0.00000 -0.00858 -0.00858 3.13292 D5 2.93897 -0.00084 0.00000 -0.02617 -0.02616 2.91281 D6 0.79524 0.00085 0.00000 -0.01336 -0.01333 0.78191 D7 -1.23437 -0.00122 0.00000 -0.02269 -0.02272 -1.25709 D8 -0.21396 -0.00072 0.00000 -0.02904 -0.02903 -0.24299 D9 -2.35769 0.00096 0.00000 -0.01623 -0.01620 -2.37389 D10 1.89589 -0.00110 0.00000 -0.02556 -0.02559 1.87029 D11 -1.15393 0.00081 0.00000 0.05632 0.05630 -1.09763 D12 0.98389 0.00077 0.00000 0.06046 0.06042 1.04432 D13 3.02390 0.00048 0.00000 0.05380 0.05379 3.07769 D14 0.98691 0.00021 0.00000 0.04986 0.04988 1.03679 D15 3.12473 0.00016 0.00000 0.05400 0.05401 -3.10445 D16 -1.11845 -0.00013 0.00000 0.04734 0.04738 -1.07107 D17 3.02214 0.00013 0.00000 0.04732 0.04732 3.06946 D18 -1.12322 0.00008 0.00000 0.05147 0.05145 -1.07178 D19 0.91678 -0.00021 0.00000 0.04481 0.04482 0.96160 D20 2.30536 -0.00096 0.00000 0.01113 0.01112 2.31647 D21 -0.85221 -0.00064 0.00000 0.01995 0.01996 -0.83225 D22 0.16001 0.00063 0.00000 0.01444 0.01444 0.17445 D23 -2.99756 0.00095 0.00000 0.02327 0.02329 -2.97427 D24 -1.87280 -0.00152 0.00000 0.00662 0.00659 -1.86620 D25 1.25282 -0.00120 0.00000 0.01544 0.01544 1.26826 D26 0.00237 -0.00080 0.00000 -0.00540 -0.00541 -0.00305 D27 3.12414 0.00026 0.00000 0.00508 0.00507 3.12921 D28 -3.12248 -0.00116 0.00000 -0.01475 -0.01473 -3.13721 D29 -0.00071 -0.00010 0.00000 -0.00427 -0.00425 -0.00496 Item Value Threshold Converged? Maximum Force 0.005771 0.000450 NO RMS Force 0.001321 0.000300 NO Maximum Displacement 0.105076 0.001800 NO RMS Displacement 0.035376 0.001200 NO Predicted change in Energy=-2.408039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215854 0.716354 2.602002 2 6 0 0.476712 0.457186 1.338556 3 6 0 0.372942 -0.917628 0.699743 4 6 0 0.422335 -0.874923 -0.842323 5 6 0 -0.739049 -0.115569 -1.446038 6 6 0 -0.636982 0.800938 -2.385369 7 1 0 0.334724 1.702873 3.009707 8 1 0 0.800951 1.251316 0.689003 9 1 0 -1.709003 -0.375905 -1.057313 10 1 0 0.312187 1.085416 -2.801498 11 1 0 -1.499406 1.301445 -2.785847 12 1 0 -0.118148 -0.041908 3.287101 13 1 0 -0.549361 -1.395819 1.014242 14 1 0 1.190786 -1.536837 1.057836 15 1 0 1.358619 -0.432093 -1.167264 16 1 0 0.408303 -1.896986 -1.212539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315869 0.000000 3 C 2.512602 1.519528 0.000000 4 C 3.799759 2.556111 1.543447 0.000000 5 C 4.241529 3.091939 2.546409 1.513242 0.000000 6 C 5.060470 3.902063 3.673054 2.512300 1.316338 7 H 1.074045 2.089173 3.493483 4.635821 4.930861 8 H 2.070770 1.075961 2.210798 2.647489 2.966206 9 H 4.276528 3.348370 2.777626 2.199509 1.076891 10 H 5.416945 4.190678 4.034174 2.773703 2.093976 11 H 5.684485 4.650647 4.536442 3.493845 2.093122 12 H 1.075119 2.097566 2.775334 4.247137 4.774259 13 H 2.750965 2.142809 1.085458 2.159249 2.779928 14 H 2.900313 2.136547 1.086517 2.153892 3.466071 15 H 4.102707 2.801376 2.166337 1.085501 2.139653 16 H 4.627884 3.472015 2.148770 1.087139 2.131756 6 7 8 9 10 6 C 0.000000 7 H 5.555587 0.000000 8 H 3.423778 2.409759 0.000000 9 H 2.073143 5.003878 3.463717 0.000000 10 H 1.074716 5.843960 3.528457 3.043493 0.000000 11 H 1.074554 6.092096 4.167582 2.417698 1.824496 12 H 5.758167 1.823815 3.044221 4.638567 6.207019 13 H 4.048552 3.790168 2.989389 2.583861 4.632350 14 H 4.545502 3.877933 2.839332 3.772319 4.747905 15 H 2.643212 4.801409 2.567214 3.070106 2.463448 16 H 3.122010 5.549032 3.698897 2.611660 3.380643 11 12 13 14 15 11 H 0.000000 12 H 6.371277 0.000000 13 H 4.755891 2.680467 0.000000 14 H 5.483327 2.986259 1.746395 0.000000 15 H 3.713930 4.708975 3.054197 2.489919 0.000000 16 H 4.042847 4.895429 2.475246 2.428289 1.746728 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 2.608882 0.719512 0.112660 2 6 0 1.415544 0.346471 -0.297581 3 6 0 0.734901 -0.954123 0.095033 4 6 0 -0.765676 -0.985786 -0.264820 5 6 0 -1.567312 0.068285 0.467449 6 6 0 -2.445101 0.874601 -0.091197 7 1 0 3.056359 1.637363 -0.220335 8 1 0 0.862493 0.979399 -0.969316 9 1 0 -1.383852 0.130404 1.526777 10 1 0 -2.658916 0.840773 -1.143886 11 1 0 -2.995077 1.598794 0.481286 12 1 0 3.195737 0.125015 0.789457 13 1 0 0.849596 -1.116619 1.162112 14 1 0 1.231609 -1.779285 -0.407867 15 1 0 -0.888728 -0.861592 -1.336150 16 1 0 -1.156641 -1.968010 -0.011339 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2951170 1.8235131 1.5842744 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 216.2297504373 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= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.007989 -0.001414 -0.001384 Ang= 0.94 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=4722713. 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) = -231.689328723 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0019 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 0.000401426 0.001044365 0.000380350 2 6 0.000258778 -0.000370932 -0.001926714 3 6 -0.001060181 0.000737223 0.001934462 4 6 0.000582526 0.000376753 -0.002684897 5 6 0.000434038 -0.000564155 0.002367703 6 6 -0.000318125 0.000248557 -0.000284068 7 1 -0.000632061 -0.000326545 -0.000256290 8 1 0.000436074 -0.000130861 0.000347293 9 1 -0.000148500 -0.000085827 -0.000361864 10 1 0.000192621 0.000295351 0.000479314 11 1 0.000617337 -0.000600468 0.000492738 12 1 -0.000185107 -0.000315030 -0.000357976 13 1 0.000048696 -0.000371313 0.000196350 14 1 0.000053796 0.000097986 -0.000693557 15 1 -0.000111475 0.000082181 0.000254536 16 1 -0.000569844 -0.000117283 0.000112618 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684897 RMS 0.000771051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003258540 RMS 0.000770594 Search for a saddle point. Step number 40 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00289 0.00341 0.01323 0.02247 0.02391 Eigenvalues --- 0.03127 0.03893 0.04446 0.04719 0.05143 Eigenvalues --- 0.05384 0.06123 0.06440 0.08976 0.09365 Eigenvalues --- 0.12976 0.13220 0.15633 0.16024 0.16088 Eigenvalues --- 0.16188 0.16426 0.16720 0.21916 0.22166 Eigenvalues --- 0.22313 0.25188 0.26385 0.28395 0.34008 Eigenvalues --- 0.36118 0.36445 0.36551 0.36695 0.36724 Eigenvalues --- 0.36766 0.36835 0.36885 0.39419 0.55218 Eigenvalues --- 0.58438 0.843531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D7 D10 D6 D5 D9 1 0.36123 0.35904 0.35702 0.35504 0.35483 D8 D24 D22 D20 D25 1 0.35284 -0.18809 -0.18657 -0.17808 -0.17060 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25398 -0.00110 -0.00057 -0.00289 2 R2 -0.14154 0.00208 0.00033 0.00341 3 R3 0.30236 -0.00502 -0.00028 0.01323 4 R4 -0.27107 0.01451 -0.00007 0.02247 5 R5 0.00005 0.00046 -0.00003 0.02391 6 R6 0.21607 -0.01005 0.00032 0.03127 7 R7 0.09465 -0.00159 0.00021 0.03893 8 R8 -0.00009 0.00177 -0.00007 0.04446 9 R9 -0.27075 0.01485 -0.00013 0.04719 10 R10 -0.03001 0.00142 0.00016 0.05143 11 R11 0.10407 -0.00136 -0.00003 0.05384 12 R12 0.25396 0.00136 0.00030 0.06123 13 R13 0.00000 0.00065 0.00045 0.06440 14 R14 0.00000 -0.00059 -0.00031 0.08976 15 R15 -0.26291 0.00498 0.00016 0.09365 16 A1 0.19552 -0.00327 -0.00011 0.12976 17 A2 -0.20976 0.00411 -0.00005 0.13220 18 A3 0.01351 -0.00092 -0.00031 0.15633 19 A4 0.01897 -0.00540 0.00003 0.16024 20 A5 -0.06090 -0.00035 -0.00012 0.16088 21 A6 0.04284 0.00573 -0.00001 0.16188 22 A7 0.02020 0.00398 0.00018 0.16426 23 A8 0.14350 0.00150 0.00018 0.16720 24 A9 0.01373 0.00012 0.00009 0.21916 25 A10 -0.17914 -0.00452 0.00009 0.22166 26 A11 -0.01273 0.00274 0.00014 0.22313 27 A12 0.01362 -0.00426 0.00073 0.25188 28 A13 0.03099 0.00879 -0.00062 0.26385 29 A14 -0.12813 -0.00291 -0.00113 0.28395 30 A15 -0.11661 -0.01163 -0.00001 0.34008 31 A16 0.22507 0.00836 0.00017 0.36118 32 A17 -0.09951 -0.00146 0.00006 0.36445 33 A18 0.08660 -0.00199 -0.00012 0.36551 34 A19 0.01831 0.00689 -0.00009 0.36695 35 A20 0.04264 -0.00090 -0.00011 0.36724 36 A21 -0.06140 -0.00588 0.00004 0.36766 37 A22 -0.06076 0.00074 -0.00017 0.36835 38 A23 -0.00577 0.00187 -0.00010 0.36885 39 A24 0.06721 -0.00262 0.00041 0.39419 40 D1 0.03836 -0.03066 -0.00570 0.55218 41 D2 -0.03931 -0.02844 0.00143 0.58438 42 D3 0.12907 -0.02099 -0.00142 0.84353 43 D4 0.05140 -0.01877 0.000001000.00000 44 D5 -0.04753 0.35504 0.000001000.00000 45 D6 0.06470 0.35702 0.000001000.00000 46 D7 -0.04070 0.36123 0.000001000.00000 47 D8 0.02666 0.35284 0.000001000.00000 48 D9 0.13890 0.35483 0.000001000.00000 49 D10 0.03349 0.35904 0.000001000.00000 50 D11 -0.17189 -0.07737 0.000001000.00000 51 D12 0.04633 -0.06258 0.000001000.00000 52 D13 0.01361 -0.07314 0.000001000.00000 53 D14 -0.10387 -0.07601 0.000001000.00000 54 D15 0.11434 -0.06122 0.000001000.00000 55 D16 0.08162 -0.07178 0.000001000.00000 56 D17 -0.19359 -0.08206 0.000001000.00000 57 D18 0.02463 -0.06728 0.000001000.00000 58 D19 -0.00809 -0.07784 0.000001000.00000 59 D20 0.10585 -0.17808 0.000001000.00000 60 D21 0.03191 -0.16059 0.000001000.00000 61 D22 0.08496 -0.18657 0.000001000.00000 62 D23 0.01102 -0.16907 0.000001000.00000 63 D24 -0.09001 -0.18809 0.000001000.00000 64 D25 -0.16395 -0.17060 0.000001000.00000 65 D26 -0.07884 0.01261 0.000001000.00000 66 D27 0.01331 0.01185 0.000001000.00000 67 D28 -0.00222 -0.00563 0.000001000.00000 68 D29 0.08993 -0.00640 0.000001000.00000 RFO step: Lambda0=1.094438000D-04 Lambda=-1.23708972D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04495168 RMS(Int)= 0.00104703 Iteration 2 RMS(Cart)= 0.00146994 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48663 -0.00006 0.00000 0.00012 0.00012 2.48675 R2 2.02965 -0.00047 0.00000 -0.00022 -0.00022 2.02943 R3 2.03168 0.00005 0.00000 0.00031 0.00031 2.03199 R4 2.87149 -0.00083 0.00000 0.00161 0.00161 2.87310 R5 2.03327 -0.00017 0.00000 -0.00062 -0.00062 2.03265 R6 2.91669 -0.00036 0.00000 0.00038 0.00038 2.91708 R7 2.05122 0.00018 0.00000 0.00010 0.00010 2.05132 R8 2.05322 -0.00024 0.00000 -0.00051 -0.00051 2.05271 R9 2.85961 -0.00203 0.00000 -0.00251 -0.00251 2.85710 R10 2.05130 -0.00014 0.00000 -0.00030 -0.00030 2.05100 R11 2.05439 0.00008 0.00000 0.00004 0.00004 2.05444 R12 2.48752 -0.00049 0.00000 0.00012 0.00012 2.48764 R13 2.03503 0.00002 0.00000 0.00008 0.00008 2.03511 R14 2.03092 0.00006 0.00000 -0.00005 -0.00005 2.03086 R15 2.03061 -0.00096 0.00000 -0.00044 -0.00044 2.03017 A1 2.12168 0.00041 0.00000 0.00031 0.00030 2.12198 A2 2.13474 -0.00068 0.00000 -0.00057 -0.00058 2.13416 A3 2.02673 0.00027 0.00000 0.00030 0.00030 2.02702 A4 2.17525 -0.00026 0.00000 -0.00077 -0.00077 2.17448 A5 2.08750 -0.00002 0.00000 0.00002 0.00002 2.08752 A6 2.02035 0.00028 0.00000 0.00078 0.00078 2.02112 A7 1.97448 -0.00286 0.00000 -0.00231 -0.00231 1.97217 A8 1.91220 0.00093 0.00000 0.00114 0.00113 1.91333 A9 1.90251 0.00117 0.00000 0.00230 0.00230 1.90482 A10 1.90589 0.00069 0.00000 -0.00114 -0.00114 1.90475 A11 1.89754 0.00053 0.00000 -0.00015 -0.00015 1.89740 A12 1.86818 -0.00034 0.00000 0.00029 0.00029 1.86847 A13 1.96917 -0.00326 0.00000 -0.00347 -0.00347 1.96570 A14 1.91555 0.00039 0.00000 -0.00065 -0.00065 1.91490 A15 1.89000 0.00128 0.00000 0.00101 0.00101 1.89101 A16 1.91542 0.00112 0.00000 0.00039 0.00038 1.91580 A17 1.90287 0.00081 0.00000 0.00102 0.00102 1.90389 A18 1.86787 -0.00018 0.00000 0.00202 0.00202 1.86988 A19 2.18287 -0.00086 0.00000 -0.00044 -0.00044 2.18243 A20 2.01081 0.00066 0.00000 0.00036 0.00036 2.01117 A21 2.08949 0.00020 0.00000 0.00009 0.00009 2.08957 A22 2.12832 -0.00007 0.00000 -0.00046 -0.00046 2.12786 A23 2.12707 -0.00022 0.00000 -0.00006 -0.00006 2.12700 A24 2.02777 0.00030 0.00000 0.00052 0.00052 2.02829 D1 3.10822 0.00063 0.00000 0.00587 0.00587 3.11408 D2 -0.01866 0.00039 0.00000 0.00344 0.00344 -0.01522 D3 -0.02340 -0.00005 0.00000 0.00227 0.00227 -0.02112 D4 3.13292 -0.00028 0.00000 -0.00016 -0.00016 3.13276 D5 2.91281 -0.00051 0.00000 0.06878 0.06879 2.98159 D6 0.78191 -0.00011 0.00000 0.07102 0.07102 0.85293 D7 -1.25709 -0.00090 0.00000 0.06870 0.06870 -1.18839 D8 -0.24299 -0.00029 0.00000 0.07113 0.07113 -0.17187 D9 -2.37389 0.00011 0.00000 0.07336 0.07336 -2.30053 D10 1.87029 -0.00067 0.00000 0.07104 0.07104 1.94133 D11 -1.09763 0.00027 0.00000 0.01740 0.01740 -1.08024 D12 1.04432 -0.00028 0.00000 0.01500 0.01500 1.05932 D13 3.07769 0.00045 0.00000 0.01762 0.01762 3.09531 D14 1.03679 0.00001 0.00000 0.01645 0.01645 1.05324 D15 -3.10445 -0.00053 0.00000 0.01406 0.01406 -3.09039 D16 -1.07107 0.00019 0.00000 0.01668 0.01668 -1.05439 D17 3.06946 0.00029 0.00000 0.01609 0.01609 3.08555 D18 -1.07178 -0.00026 0.00000 0.01369 0.01369 -1.05808 D19 0.96160 0.00046 0.00000 0.01632 0.01632 0.97791 D20 2.31647 -0.00082 0.00000 -0.04996 -0.04996 2.26651 D21 -0.83225 -0.00074 0.00000 -0.04797 -0.04797 -0.88022 D22 0.17445 0.00013 0.00000 -0.04699 -0.04699 0.12746 D23 -2.97427 0.00021 0.00000 -0.04500 -0.04500 -3.01926 D24 -1.86620 -0.00075 0.00000 -0.05023 -0.05023 -1.91643 D25 1.26826 -0.00068 0.00000 -0.04824 -0.04824 1.22002 D26 -0.00305 -0.00045 0.00000 0.00116 0.00116 -0.00189 D27 3.12921 0.00001 0.00000 0.00189 0.00189 3.13109 D28 -3.13721 -0.00052 0.00000 -0.00092 -0.00092 -3.13813 D29 -0.00496 -0.00006 0.00000 -0.00019 -0.00019 -0.00515 Item Value Threshold Converged? Maximum Force 0.003259 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.196766 0.001800 NO RMS Displacement 0.045124 0.001200 NO Predicted change in Energy=-5.727360D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240963 0.722971 2.597430 2 6 0 0.442128 0.463885 1.323035 3 6 0 0.356854 -0.920240 0.699753 4 6 0 0.417527 -0.891959 -0.842445 5 6 0 -0.734884 -0.129487 -1.456014 6 6 0 -0.617268 0.817032 -2.363311 7 1 0 0.338179 1.717293 2.991374 8 1 0 0.696827 1.264769 0.651698 9 1 0 -1.712233 -0.412391 -1.103113 10 1 0 0.340042 1.124861 -2.742456 11 1 0 -1.473795 1.320195 -2.772399 12 1 0 -0.023234 -0.042949 3.304392 13 1 0 -0.563732 -1.404081 1.010807 14 1 0 1.177241 -1.528549 1.069697 15 1 0 1.358314 -0.456608 -1.163937 16 1 0 0.398534 -1.916881 -1.204512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315931 0.000000 3 C 2.512917 1.520380 0.000000 4 C 3.804197 2.555039 1.543650 0.000000 5 C 4.255511 3.075803 2.542541 1.511914 0.000000 6 C 5.035311 3.851776 3.653682 2.510874 1.316403 7 H 1.073927 2.089304 3.494060 4.638174 4.933693 8 H 2.070562 1.075630 2.211822 2.638550 2.904513 9 H 4.335671 3.360852 2.790942 2.198593 1.076933 10 H 5.355905 4.120138 4.003939 2.771933 2.093749 11 H 5.668521 4.601805 4.519587 3.492199 2.092949 12 H 1.075281 2.097430 2.774572 4.255742 4.814083 13 H 2.772950 2.144419 1.085511 2.158629 2.781922 14 H 2.877486 2.138776 1.086246 2.153763 3.463064 15 H 4.097287 2.805661 2.165922 1.085342 2.138643 16 H 4.631243 3.472527 2.149711 1.087161 2.131354 6 7 8 9 10 6 C 0.000000 7 H 5.513257 0.000000 8 H 3.319276 2.409873 0.000000 9 H 2.073289 5.050205 3.419912 0.000000 10 H 1.074687 5.764355 3.415722 3.043422 0.000000 11 H 1.074321 6.054917 4.054518 2.417689 1.824570 12 H 5.763271 1.824021 3.043911 4.734480 6.169288 13 H 4.039911 3.805136 2.973335 2.602146 4.615121 14 H 4.528526 3.864241 2.864986 3.783645 4.719533 15 H 2.638860 4.799285 2.587902 3.071468 2.455533 16 H 3.138304 5.551245 3.695591 2.594053 3.408943 11 12 13 14 15 11 H 0.000000 12 H 6.394503 0.000000 13 H 4.750004 2.721276 0.000000 14 H 5.468549 2.939729 1.746409 0.000000 15 H 3.710124 4.695290 3.053110 2.484143 0.000000 16 H 4.054941 4.900992 2.469121 2.434997 1.747920 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 2.612025 0.710580 0.102302 2 6 0 1.395526 0.366097 -0.262579 3 6 0 0.730650 -0.955254 0.088884 4 6 0 -0.768214 -0.992653 -0.278352 5 6 0 -1.575582 0.046511 0.466081 6 6 0 -2.416278 0.892386 -0.091272 7 1 0 3.043985 1.647946 -0.194471 8 1 0 0.809126 1.040708 -0.860921 9 1 0 -1.429390 0.063758 1.532906 10 1 0 -2.591461 0.903911 -1.151522 11 1 0 -2.972048 1.605285 0.489296 12 1 0 3.232415 0.073264 0.706597 13 1 0 0.841579 -1.147974 1.151375 14 1 0 1.238123 -1.759855 -0.435540 15 1 0 -0.886708 -0.852458 -1.348059 16 1 0 -1.154380 -1.980581 -0.040039 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2537540 1.8410366 1.5908729 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 216.4493086362 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= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.009009 0.000449 0.000914 Ang= -1.04 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=4722768. 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) = -231.689342067 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0018 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 0.000189629 0.000803228 0.000263110 2 6 0.000558803 -0.000675132 -0.001485044 3 6 -0.000910920 0.000770749 0.001827477 4 6 0.000710782 0.000384536 -0.002387585 5 6 0.000105124 -0.000618853 0.001705607 6 6 -0.000304988 0.000205677 -0.000225277 7 1 -0.000495893 -0.000297671 -0.000172275 8 1 0.000252984 -0.000061777 0.000211813 9 1 -0.000120952 -0.000041110 -0.000300301 10 1 0.000161167 0.000196597 0.000352260 11 1 0.000503524 -0.000454131 0.000436042 12 1 -0.000078145 -0.000225709 -0.000308432 13 1 -0.000061340 -0.000161501 0.000196925 14 1 -0.000038283 0.000068130 -0.000420243 15 1 -0.000073960 0.000109871 0.000200366 16 1 -0.000397532 -0.000002904 0.000105558 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387585 RMS 0.000651641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002495561 RMS 0.000586039 Search for a saddle point. Step number 41 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00154 0.00241 0.01326 0.02250 0.02391 Eigenvalues --- 0.03134 0.03913 0.04457 0.04728 0.05141 Eigenvalues --- 0.05389 0.06123 0.06439 0.08963 0.09335 Eigenvalues --- 0.12959 0.13209 0.15635 0.16024 0.16088 Eigenvalues --- 0.16188 0.16428 0.16719 0.21916 0.22166 Eigenvalues --- 0.22315 0.25190 0.26439 0.28441 0.34008 Eigenvalues --- 0.36118 0.36445 0.36552 0.36695 0.36724 Eigenvalues --- 0.36766 0.36836 0.36885 0.39420 0.55082 Eigenvalues --- 0.58436 0.843491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D9 D8 D7 D6 1 0.33942 0.33658 0.33284 0.33269 0.32985 D5 D24 D22 D20 D25 1 0.32611 -0.18456 -0.17920 -0.17590 -0.16831 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25397 -0.00093 -0.00021 -0.00154 2 R2 -0.14153 0.00108 0.00026 0.00241 3 R3 0.30234 -0.00402 -0.00018 0.01326 4 R4 -0.27111 0.00880 -0.00013 0.02250 5 R5 0.00007 0.00024 0.00003 0.02391 6 R6 0.21606 -0.00370 0.00023 0.03134 7 R7 0.09464 -0.00080 0.00020 0.03913 8 R8 -0.00008 0.00072 0.00000 0.04457 9 R9 -0.27068 0.00976 0.00006 0.04728 10 R10 -0.03000 0.00117 0.00012 0.05141 11 R11 0.10406 -0.00170 0.00000 0.05389 12 R12 0.25395 0.00105 0.00027 0.06123 13 R13 0.00000 0.00077 0.00035 0.06439 14 R14 0.00000 -0.00031 -0.00021 0.08963 15 R15 -0.26289 0.00284 0.00000 0.09335 16 A1 0.19560 -0.00183 -0.00008 0.12959 17 A2 -0.20966 0.00212 -0.00010 0.13209 18 A3 0.01360 -0.00032 -0.00030 0.15635 19 A4 0.01894 -0.00540 0.00004 0.16024 20 A5 -0.06095 -0.00109 -0.00008 0.16088 21 A6 0.04277 0.00656 -0.00006 0.16188 22 A7 0.02027 -0.00021 0.00013 0.16428 23 A8 0.14326 0.00073 0.00024 0.16719 24 A9 0.01358 0.00117 0.00000 0.21916 25 A10 -0.17905 -0.00321 0.00004 0.22166 26 A11 -0.01267 0.00463 0.00012 0.22315 27 A12 0.01335 -0.00327 0.00080 0.25190 28 A13 0.03105 0.00118 -0.00093 0.26439 29 A14 -0.12768 -0.00315 -0.00077 0.28441 30 A15 -0.11671 -0.00722 0.00002 0.34008 31 A16 0.22508 0.00902 0.00008 0.36118 32 A17 -0.09991 -0.00047 0.00004 0.36445 33 A18 0.08652 0.00039 -0.00011 0.36552 34 A19 0.01836 0.00549 -0.00006 0.36695 35 A20 0.04267 -0.00035 -0.00006 0.36724 36 A21 -0.06136 -0.00507 0.00006 0.36766 37 A22 -0.06076 0.00001 -0.00019 0.36836 38 A23 -0.00578 0.00153 0.00000 0.36885 39 A24 0.06718 -0.00153 0.00020 0.39420 40 D1 0.03816 -0.01706 -0.00425 0.55082 41 D2 -0.03935 -0.02407 0.00103 0.58436 42 D3 0.12896 -0.00959 -0.00116 0.84349 43 D4 0.05145 -0.01661 0.000001000.00000 44 D5 -0.04892 0.32611 0.000001000.00000 45 D6 0.06361 0.32985 0.000001000.00000 46 D7 -0.04206 0.33269 0.000001000.00000 47 D8 0.02527 0.33284 0.000001000.00000 48 D9 0.13780 0.33658 0.000001000.00000 49 D10 0.03213 0.33942 0.000001000.00000 50 D11 -0.17336 -0.13418 0.000001000.00000 51 D12 0.04503 -0.12405 0.000001000.00000 52 D13 0.01200 -0.12942 0.000001000.00000 53 D14 -0.10521 -0.13570 0.000001000.00000 54 D15 0.11318 -0.12557 0.000001000.00000 55 D16 0.08016 -0.13094 0.000001000.00000 56 D17 -0.19496 -0.13879 0.000001000.00000 57 D18 0.02344 -0.12866 0.000001000.00000 58 D19 -0.00959 -0.13403 0.000001000.00000 59 D20 0.10673 -0.17590 0.000001000.00000 60 D21 0.03279 -0.15965 0.000001000.00000 61 D22 0.08644 -0.17920 0.000001000.00000 62 D23 0.01250 -0.16295 0.000001000.00000 63 D24 -0.08887 -0.18456 0.000001000.00000 64 D25 -0.16280 -0.16831 0.000001000.00000 65 D26 -0.07889 0.01244 0.000001000.00000 66 D27 0.01324 0.01335 0.000001000.00000 67 D28 -0.00216 -0.00451 0.000001000.00000 68 D29 0.08996 -0.00360 0.000001000.00000 RFO step: Lambda0=2.717075891D-05 Lambda=-8.25764203D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03649220 RMS(Int)= 0.00063507 Iteration 2 RMS(Cart)= 0.00085148 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48675 -0.00010 0.00000 0.00020 0.00020 2.48695 R2 2.02943 -0.00038 0.00000 -0.00063 -0.00063 2.02880 R3 2.03199 -0.00002 0.00000 0.00062 0.00062 2.03260 R4 2.87310 -0.00100 0.00000 -0.00206 -0.00206 2.87104 R5 2.03265 -0.00012 0.00000 -0.00067 -0.00067 2.03197 R6 2.91708 0.00013 0.00000 0.00444 0.00444 2.92152 R7 2.05132 0.00018 0.00000 0.00039 0.00039 2.05171 R8 2.05271 -0.00021 0.00000 -0.00089 -0.00089 2.05182 R9 2.85710 -0.00142 0.00000 -0.00393 -0.00393 2.85317 R10 2.05100 -0.00008 0.00000 -0.00044 -0.00044 2.05056 R11 2.05444 -0.00003 0.00000 -0.00026 -0.00026 2.05418 R12 2.48764 -0.00039 0.00000 0.00004 0.00004 2.48769 R13 2.03511 0.00002 0.00000 0.00008 0.00008 2.03518 R14 2.03086 0.00008 0.00000 0.00015 0.00015 2.03101 R15 2.03017 -0.00078 0.00000 -0.00129 -0.00129 2.02888 A1 2.12198 0.00034 0.00000 0.00094 0.00094 2.12293 A2 2.13416 -0.00055 0.00000 -0.00148 -0.00148 2.13268 A3 2.02702 0.00022 0.00000 0.00055 0.00055 2.02757 A4 2.17448 -0.00025 0.00000 -0.00088 -0.00089 2.17359 A5 2.08752 0.00002 0.00000 0.00011 0.00010 2.08763 A6 2.02112 0.00024 0.00000 0.00085 0.00084 2.02197 A7 1.97217 -0.00211 0.00000 -0.00346 -0.00346 1.96871 A8 1.91333 0.00067 0.00000 0.00088 0.00087 1.91420 A9 1.90482 0.00076 0.00000 0.00152 0.00152 1.90634 A10 1.90475 0.00055 0.00000 -0.00037 -0.00038 1.90437 A11 1.89740 0.00047 0.00000 0.00055 0.00055 1.89795 A12 1.86847 -0.00025 0.00000 0.00112 0.00112 1.86959 A13 1.96570 -0.00250 0.00000 -0.00602 -0.00602 1.95968 A14 1.91490 0.00029 0.00000 -0.00049 -0.00050 1.91440 A15 1.89101 0.00098 0.00000 0.00158 0.00157 1.89258 A16 1.91580 0.00093 0.00000 0.00190 0.00189 1.91769 A17 1.90389 0.00054 0.00000 0.00045 0.00045 1.90434 A18 1.86988 -0.00014 0.00000 0.00304 0.00304 1.87292 A19 2.18243 -0.00068 0.00000 -0.00114 -0.00114 2.18130 A20 2.01117 0.00055 0.00000 0.00083 0.00083 2.01199 A21 2.08957 0.00014 0.00000 0.00032 0.00032 2.08989 A22 2.12786 -0.00007 0.00000 -0.00082 -0.00082 2.12704 A23 2.12700 -0.00017 0.00000 -0.00019 -0.00019 2.12681 A24 2.02829 0.00024 0.00000 0.00102 0.00102 2.02931 D1 3.11408 0.00052 0.00000 0.01274 0.01274 3.12683 D2 -0.01522 0.00028 0.00000 0.00452 0.00452 -0.01070 D3 -0.02112 0.00004 0.00000 0.00926 0.00926 -0.01187 D4 3.13276 -0.00020 0.00000 0.00104 0.00104 3.13380 D5 2.98159 -0.00039 0.00000 0.04784 0.04784 3.02944 D6 0.85293 -0.00013 0.00000 0.05006 0.05006 0.90298 D7 -1.18839 -0.00064 0.00000 0.04733 0.04733 -1.14106 D8 -0.17187 -0.00015 0.00000 0.05578 0.05578 -0.11609 D9 -2.30053 0.00010 0.00000 0.05799 0.05799 -2.24254 D10 1.94133 -0.00041 0.00000 0.05527 0.05527 1.99660 D11 -1.08024 0.00004 0.00000 0.01316 0.01316 -1.06707 D12 1.05932 -0.00028 0.00000 0.01108 0.01108 1.07040 D13 3.09531 0.00027 0.00000 0.01534 0.01534 3.11065 D14 1.05324 -0.00014 0.00000 0.01168 0.01167 1.06492 D15 -3.09039 -0.00047 0.00000 0.00959 0.00959 -3.08079 D16 -1.05439 0.00009 0.00000 0.01385 0.01385 -1.04054 D17 3.08555 0.00012 0.00000 0.01311 0.01311 3.09866 D18 -1.05808 -0.00020 0.00000 0.01102 0.01103 -1.04706 D19 0.97791 0.00035 0.00000 0.01528 0.01528 0.99320 D20 2.26651 -0.00061 0.00000 -0.04304 -0.04304 2.22347 D21 -0.88022 -0.00053 0.00000 -0.04044 -0.04044 -0.92066 D22 0.12746 0.00008 0.00000 -0.03961 -0.03960 0.08786 D23 -3.01926 0.00016 0.00000 -0.03701 -0.03701 -3.05627 D24 -1.91643 -0.00060 0.00000 -0.04462 -0.04462 -1.96106 D25 1.22002 -0.00052 0.00000 -0.04202 -0.04202 1.17800 D26 -0.00189 -0.00030 0.00000 0.00246 0.00246 0.00057 D27 3.13109 0.00007 0.00000 0.00394 0.00394 3.13504 D28 -3.13813 -0.00039 0.00000 -0.00025 -0.00025 -3.13838 D29 -0.00515 -0.00002 0.00000 0.00123 0.00124 -0.00392 Item Value Threshold Converged? Maximum Force 0.002496 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.148233 0.001800 NO RMS Displacement 0.036616 0.001200 NO Predicted change in Energy=-2.792433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258129 0.731145 2.586779 2 6 0 0.417902 0.466578 1.307549 3 6 0 0.345431 -0.924044 0.699971 4 6 0 0.415362 -0.907456 -0.844358 5 6 0 -0.730272 -0.141454 -1.461088 6 6 0 -0.601945 0.831888 -2.338082 7 1 0 0.332317 1.731886 2.968378 8 1 0 0.618385 1.268710 0.620085 9 1 0 -1.712201 -0.442874 -1.137309 10 1 0 0.360855 1.158137 -2.686927 11 1 0 -1.453634 1.339793 -2.749613 12 1 0 0.049191 -0.037806 3.309269 13 1 0 -0.574734 -1.410471 1.008956 14 1 0 1.167074 -1.523519 1.080025 15 1 0 1.359829 -0.478556 -1.162938 16 1 0 0.389771 -1.934095 -1.200699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316036 0.000000 3 C 2.511437 1.519287 0.000000 4 C 3.805579 2.553171 1.546000 0.000000 5 C 4.257181 3.058326 2.537668 1.509832 0.000000 6 C 5.000413 3.803179 3.634637 2.508275 1.316427 7 H 1.073594 2.089660 3.492822 4.637884 4.925309 8 H 2.070422 1.075275 2.211121 2.630875 2.852843 9 H 4.373712 3.367756 2.800174 2.197313 1.076973 10 H 5.291961 4.054300 3.975776 2.768521 2.093365 11 H 5.637168 4.552550 4.501247 3.489022 2.092282 12 H 1.075607 2.096957 2.771571 4.259458 4.834729 13 H 2.787419 2.144248 1.085720 2.160576 2.781316 14 H 2.860069 2.138578 1.085776 2.155888 3.459376 15 H 4.091148 2.807813 2.167462 1.085111 2.138002 16 H 4.633122 3.472079 2.152839 1.087024 2.129756 6 7 8 9 10 6 C 0.000000 7 H 5.462724 0.000000 8 H 3.229670 2.410570 0.000000 9 H 2.073533 5.076052 3.383723 0.000000 10 H 1.074764 5.684406 3.318866 3.043372 0.000000 11 H 1.073638 6.003230 3.956410 2.417494 1.824637 12 H 5.750905 1.824329 3.043464 4.799858 6.122236 13 H 4.028844 3.812674 2.958508 2.614676 4.597024 14 H 4.512297 3.854913 2.882559 3.791384 4.693740 15 H 2.635676 4.796832 2.604198 3.072345 2.449338 16 H 3.150842 5.551929 3.691270 2.577993 3.430978 11 12 13 14 15 11 H 0.000000 12 H 6.392676 0.000000 13 H 4.739542 2.750442 0.000000 14 H 5.452779 2.902849 1.746919 0.000000 15 H 3.706684 4.681096 3.054198 2.481931 0.000000 16 H 4.063942 4.904255 2.467191 2.444274 1.749580 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 2.607507 0.706928 0.093374 2 6 0 1.377414 0.376303 -0.237547 3 6 0 0.727284 -0.958015 0.086739 4 6 0 -0.772104 -1.000559 -0.287616 5 6 0 -1.579250 0.030630 0.463887 6 6 0 -2.385313 0.910187 -0.092550 7 1 0 3.025160 1.659765 -0.171714 8 1 0 0.766301 1.076434 -0.778449 9 1 0 -1.463475 0.014378 1.534496 10 1 0 -2.528690 0.954866 -1.156770 11 1 0 -2.941126 1.618756 0.492001 12 1 0 3.252251 0.041915 0.640177 13 1 0 0.835312 -1.169400 1.146189 14 1 0 1.243687 -1.747393 -0.450959 15 1 0 -0.886435 -0.851356 -1.356322 16 1 0 -1.156213 -1.990814 -0.056366 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1896432 1.8634093 1.6011089 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 216.7366445398 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= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005732 0.000406 0.000972 Ang= -0.67 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=4722802. 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) = -231.689376979 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0018 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 0.000103469 0.000277705 0.000197110 2 6 0.000255783 -0.000076615 -0.000675613 3 6 -0.000368245 0.000267504 0.000605611 4 6 0.000548779 -0.000028302 -0.000814494 5 6 -0.000288278 -0.000311715 0.000695990 6 6 -0.000109322 0.000087840 -0.000078665 7 1 -0.000126418 -0.000144060 -0.000045659 8 1 0.000130266 0.000042265 0.000145207 9 1 -0.000069995 0.000020801 -0.000228728 10 1 0.000053069 0.000145685 0.000246679 11 1 0.000154927 -0.000176078 0.000155760 12 1 -0.000133235 0.000025022 -0.000325242 13 1 0.000006565 -0.000002239 0.000019283 14 1 -0.000022256 -0.000232209 -0.000252684 15 1 -0.000057555 0.000126011 0.000156818 16 1 -0.000077554 -0.000021614 0.000198628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814494 RMS 0.000270696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001197599 RMS 0.000287072 Search for a saddle point. Step number 42 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00187 0.00386 0.01333 0.02249 0.02392 Eigenvalues --- 0.03132 0.03914 0.04473 0.04737 0.05144 Eigenvalues --- 0.05394 0.06131 0.06441 0.08955 0.09288 Eigenvalues --- 0.12930 0.13193 0.15633 0.16024 0.16089 Eigenvalues --- 0.16187 0.16428 0.16718 0.21916 0.22165 Eigenvalues --- 0.22315 0.25187 0.26430 0.28432 0.34008 Eigenvalues --- 0.36118 0.36445 0.36552 0.36695 0.36724 Eigenvalues --- 0.36766 0.36836 0.36885 0.39420 0.55042 Eigenvalues --- 0.58434 0.843461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D9 D7 D8 D6 1 0.31744 0.31535 0.30973 0.30832 0.30764 D5 D24 D22 D20 D25 1 0.30061 -0.20264 -0.19428 -0.19391 -0.18601 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25396 -0.00169 0.00012 -0.00187 2 R2 -0.14151 0.00095 -0.00008 0.00386 3 R3 0.30231 -0.00490 -0.00027 0.01333 4 R4 -0.27106 0.01024 -0.00005 0.02249 5 R5 0.00009 0.00011 0.00000 0.02392 6 R6 0.21594 -0.00494 0.00003 0.03132 7 R7 0.09463 -0.00096 -0.00010 0.03914 8 R8 -0.00005 0.00114 0.00004 0.04473 9 R9 -0.27056 0.01204 0.00005 0.04737 10 R10 -0.02999 0.00090 0.00006 0.05144 11 R11 0.10406 -0.00201 -0.00007 0.05394 12 R12 0.25394 0.00076 0.00002 0.06131 13 R13 0.00000 0.00054 0.00031 0.06441 14 R14 -0.00001 -0.00037 -0.00015 0.08955 15 R15 -0.26285 0.00282 0.00001 0.09288 16 A1 0.19565 -0.00121 -0.00007 0.12930 17 A2 -0.20953 0.00114 -0.00016 0.13193 18 A3 0.01367 0.00005 -0.00015 0.15633 19 A4 0.01880 -0.00543 -0.00001 0.16024 20 A5 -0.06112 -0.00288 -0.00006 0.16089 21 A6 0.04257 0.00833 -0.00011 0.16187 22 A7 0.02032 -0.00041 0.00002 0.16428 23 A8 0.14294 0.00043 0.00021 0.16718 24 A9 0.01343 0.00492 -0.00011 0.21916 25 A10 -0.17889 -0.00551 0.00007 0.22165 26 A11 -0.01251 0.00468 -0.00001 0.22315 27 A12 0.01323 -0.00430 0.00028 0.25187 28 A13 0.03107 -0.00180 0.00009 0.26430 29 A14 -0.12703 -0.00436 0.00009 0.28432 30 A15 -0.11697 -0.00629 -0.00002 0.34008 31 A16 0.22507 0.01008 0.00008 0.36118 32 A17 -0.10060 0.00046 0.00000 0.36445 33 A18 0.08653 0.00188 -0.00002 0.36552 34 A19 0.01845 0.00563 -0.00001 0.36695 35 A20 0.04271 -0.00017 0.00004 0.36724 36 A21 -0.06131 -0.00543 -0.00003 0.36766 37 A22 -0.06077 -0.00027 0.00002 0.36836 38 A23 -0.00581 0.00159 0.00000 0.36885 39 A24 0.06711 -0.00128 0.00000 0.39420 40 D1 0.03767 -0.01695 -0.00214 0.55042 41 D2 -0.03932 -0.02496 0.00043 0.58434 42 D3 0.12856 -0.00944 -0.00061 0.84346 43 D4 0.05157 -0.01745 0.000001000.00000 44 D5 -0.04978 0.30061 0.000001000.00000 45 D6 0.06311 0.30764 0.000001000.00000 46 D7 -0.04284 0.30973 0.000001000.00000 47 D8 0.02438 0.30832 0.000001000.00000 48 D9 0.13727 0.31535 0.000001000.00000 49 D10 0.03132 0.31744 0.000001000.00000 50 D11 -0.17494 -0.15181 0.000001000.00000 51 D12 0.04368 -0.14325 0.000001000.00000 52 D13 0.01013 -0.14702 0.000001000.00000 53 D14 -0.10652 -0.15547 0.000001000.00000 54 D15 0.11210 -0.14692 0.000001000.00000 55 D16 0.07855 -0.15068 0.000001000.00000 56 D17 -0.19647 -0.16104 0.000001000.00000 57 D18 0.02214 -0.15249 0.000001000.00000 58 D19 -0.01141 -0.15625 0.000001000.00000 59 D20 0.10726 -0.19391 0.000001000.00000 60 D21 0.03331 -0.17727 0.000001000.00000 61 D22 0.08787 -0.19428 0.000001000.00000 62 D23 0.01393 -0.17765 0.000001000.00000 63 D24 -0.08781 -0.20264 0.000001000.00000 64 D25 -0.16175 -0.18601 0.000001000.00000 65 D26 -0.07898 0.01097 0.000001000.00000 66 D27 0.01311 0.01798 0.000001000.00000 67 D28 -0.00212 -0.00636 0.000001000.00000 68 D29 0.08997 0.00065 0.000001000.00000 RFO step: Lambda0=7.683121177D-06 Lambda=-1.94656839D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01398238 RMS(Int)= 0.00009889 Iteration 2 RMS(Cart)= 0.00014245 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48695 -0.00012 0.00000 -0.00010 -0.00010 2.48685 R2 2.02880 -0.00016 0.00000 -0.00003 -0.00003 2.02877 R3 2.03260 -0.00021 0.00000 0.00005 0.00005 2.03265 R4 2.87104 -0.00016 0.00000 -0.00011 -0.00011 2.87093 R5 2.03197 -0.00004 0.00000 0.00001 0.00001 2.03199 R6 2.92152 -0.00033 0.00000 -0.00031 -0.00031 2.92121 R7 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 R8 2.05182 0.00002 0.00000 0.00009 0.00009 2.05191 R9 2.85317 -0.00024 0.00000 0.00012 0.00012 2.85329 R10 2.05056 -0.00005 0.00000 -0.00008 -0.00008 2.05048 R11 2.05418 -0.00004 0.00000 0.00006 0.00006 2.05424 R12 2.48769 -0.00016 0.00000 -0.00012 -0.00012 2.48757 R13 2.03518 -0.00001 0.00000 -0.00009 -0.00009 2.03509 R14 2.03101 0.00001 0.00000 0.00000 0.00000 2.03101 R15 2.02888 -0.00027 0.00000 -0.00006 -0.00006 2.02882 A1 2.12293 0.00019 0.00000 0.00012 0.00012 2.12304 A2 2.13268 -0.00031 0.00000 -0.00014 -0.00014 2.13254 A3 2.02757 0.00013 0.00000 0.00003 0.00003 2.02760 A4 2.17359 -0.00015 0.00000 0.00039 0.00039 2.17397 A5 2.08763 -0.00006 0.00000 -0.00026 -0.00026 2.08737 A6 2.02197 0.00021 0.00000 -0.00013 -0.00013 2.02184 A7 1.96871 -0.00107 0.00000 0.00033 0.00033 1.96904 A8 1.91420 0.00042 0.00000 -0.00028 -0.00028 1.91392 A9 1.90634 0.00044 0.00000 0.00050 0.00050 1.90684 A10 1.90437 0.00020 0.00000 -0.00022 -0.00022 1.90415 A11 1.89795 0.00019 0.00000 -0.00025 -0.00025 1.89769 A12 1.86959 -0.00014 0.00000 -0.00009 -0.00009 1.86950 A13 1.95968 -0.00120 0.00000 -0.00007 -0.00007 1.95961 A14 1.91440 0.00004 0.00000 0.00008 0.00008 1.91449 A15 1.89258 0.00042 0.00000 0.00046 0.00046 1.89305 A16 1.91769 0.00053 0.00000 -0.00056 -0.00056 1.91713 A17 1.90434 0.00029 0.00000 0.00013 0.00013 1.90447 A18 1.87292 -0.00004 0.00000 -0.00003 -0.00003 1.87290 A19 2.18130 -0.00026 0.00000 -0.00019 -0.00019 2.18110 A20 2.01199 0.00031 0.00000 -0.00006 -0.00006 2.01194 A21 2.08989 -0.00005 0.00000 0.00025 0.00025 2.09014 A22 2.12704 -0.00003 0.00000 -0.00001 -0.00001 2.12704 A23 2.12681 -0.00008 0.00000 -0.00005 -0.00005 2.12676 A24 2.02931 0.00011 0.00000 0.00006 0.00006 2.02937 D1 3.12683 0.00013 0.00000 0.00037 0.00037 3.12719 D2 -0.01070 0.00006 0.00000 0.00106 0.00106 -0.00963 D3 -0.01187 -0.00012 0.00000 0.00031 0.00031 -0.01156 D4 3.13380 -0.00019 0.00000 0.00100 0.00100 3.13480 D5 3.02944 -0.00021 0.00000 -0.02687 -0.02687 3.00257 D6 0.90298 -0.00004 0.00000 -0.02660 -0.02660 0.87638 D7 -1.14106 -0.00036 0.00000 -0.02663 -0.02663 -1.16769 D8 -0.11609 -0.00014 0.00000 -0.02754 -0.02755 -0.14363 D9 -2.24254 0.00003 0.00000 -0.02728 -0.02728 -2.26982 D10 1.99660 -0.00029 0.00000 -0.02730 -0.02730 1.96930 D11 -1.06707 -0.00010 0.00000 0.00327 0.00327 -1.06380 D12 1.07040 -0.00021 0.00000 0.00256 0.00256 1.07296 D13 3.11065 0.00001 0.00000 0.00284 0.00284 3.11349 D14 1.06492 -0.00015 0.00000 0.00297 0.00297 1.06789 D15 -3.08079 -0.00025 0.00000 0.00226 0.00226 -3.07853 D16 -1.04054 -0.00004 0.00000 0.00254 0.00254 -1.03800 D17 3.09866 -0.00010 0.00000 0.00260 0.00260 3.10126 D18 -1.04706 -0.00021 0.00000 0.00189 0.00189 -1.04516 D19 0.99320 0.00001 0.00000 0.00217 0.00217 0.99537 D20 2.22347 -0.00038 0.00000 0.00912 0.00912 2.23259 D21 -0.92066 -0.00032 0.00000 0.00798 0.00798 -0.91268 D22 0.08786 0.00001 0.00000 0.00946 0.00946 0.09732 D23 -3.05627 0.00007 0.00000 0.00832 0.00832 -3.04795 D24 -1.96106 -0.00042 0.00000 0.00974 0.00974 -1.95131 D25 1.17800 -0.00036 0.00000 0.00860 0.00860 1.18660 D26 0.00057 -0.00021 0.00000 -0.00092 -0.00092 -0.00035 D27 3.13504 0.00004 0.00000 -0.00010 -0.00010 3.13494 D28 -3.13838 -0.00028 0.00000 0.00027 0.00027 -3.13811 D29 -0.00392 -0.00003 0.00000 0.00109 0.00109 -0.00282 Item Value Threshold Converged? Maximum Force 0.001198 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.061815 0.001800 NO RMS Displacement 0.013986 0.001200 NO Predicted change in Energy=-5.883836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246501 0.731298 2.584236 2 6 0 0.428294 0.464775 1.308413 3 6 0 0.354125 -0.924999 0.699246 4 6 0 0.415845 -0.906628 -0.845249 5 6 0 -0.731467 -0.137290 -1.454825 6 6 0 -0.606005 0.830271 -2.338512 7 1 0 0.322712 1.731386 2.967100 8 1 0 0.650409 1.264793 0.625138 9 1 0 -1.711833 -0.431839 -1.120327 10 1 0 0.355279 1.149268 -2.698080 11 1 0 -1.458675 1.340913 -2.744501 12 1 0 0.016480 -0.035505 3.302631 13 1 0 -0.564074 -1.412520 1.012326 14 1 0 1.178132 -1.524645 1.074009 15 1 0 1.359176 -0.478769 -1.168411 16 1 0 0.386563 -1.932646 -1.203194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315982 0.000000 3 C 2.511591 1.519229 0.000000 4 C 3.804320 2.553266 1.545837 0.000000 5 C 4.245572 3.056634 2.537522 1.509897 0.000000 6 C 4.997001 3.808337 3.637417 2.508153 1.316365 7 H 1.073577 2.089663 3.492925 4.637003 4.914943 8 H 2.070223 1.075280 2.210987 2.632894 2.863855 9 H 4.348765 3.358994 2.796827 2.197295 1.076925 10 H 5.299943 4.065199 3.980504 2.768277 2.093306 11 H 5.628028 4.555698 4.503332 3.488900 2.092171 12 H 1.075634 2.096849 2.771789 4.257142 4.816968 13 H 2.779189 2.143991 1.085718 2.160267 2.782277 14 H 2.870192 2.138924 1.085822 2.155592 3.459237 15 H 4.096910 2.809177 2.167347 1.085067 2.137622 16 H 4.632585 3.472397 2.153064 1.087058 2.129933 6 7 8 9 10 6 C 0.000000 7 H 5.461139 0.000000 8 H 3.248170 2.410369 0.000000 9 H 2.073584 5.052324 3.391961 0.000000 10 H 1.074763 5.695101 3.338297 3.043379 0.000000 11 H 1.073605 5.995681 3.975990 2.417577 1.824641 12 H 5.741041 1.824353 3.043289 4.765156 6.125929 13 H 4.032367 3.806793 2.965280 2.612910 4.601638 14 H 4.513765 3.862289 2.874185 3.789622 4.696333 15 H 2.635272 4.802239 2.599842 3.071744 2.449122 16 H 3.147674 5.551627 3.692700 2.581193 3.425472 11 12 13 14 15 11 H 0.000000 12 H 6.374827 0.000000 13 H 4.742937 2.734724 0.000000 14 H 5.453915 2.921255 1.746899 0.000000 15 H 3.706155 4.689300 3.053915 2.480943 0.000000 16 H 4.061616 4.902914 2.466327 2.445138 1.749556 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 2.602261 0.711601 0.097506 2 6 0 1.379662 0.370437 -0.249862 3 6 0 0.728250 -0.960529 0.085175 4 6 0 -0.773071 -1.002134 -0.280772 5 6 0 -1.573286 0.037910 0.466056 6 6 0 -2.387226 0.908387 -0.093039 7 1 0 3.021096 1.661531 -0.175953 8 1 0 0.776305 1.058692 -0.814214 9 1 0 -1.445854 0.035625 1.535413 10 1 0 -2.542270 0.938755 -1.156127 11 1 0 -2.937575 1.623913 0.488138 12 1 0 3.239446 0.058396 0.666986 13 1 0 0.841342 -1.165965 1.145265 14 1 0 1.239830 -1.754458 -0.450524 15 1 0 -0.892831 -0.861238 -1.349967 16 1 0 -1.159030 -1.989286 -0.039397 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1692126 1.8653741 1.6028244 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 216.7454653432 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= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002790 -0.000373 -0.000101 Ang= 0.32 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=4722802. 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) = -231.689392297 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0018 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 0.000030124 0.000212371 0.000275330 2 6 0.000285382 -0.000108054 -0.000812289 3 6 -0.000470706 0.000167955 0.000654073 4 6 0.000510424 0.000100439 -0.000860046 5 6 -0.000274987 -0.000421950 0.000663958 6 6 -0.000112820 0.000168617 -0.000025459 7 1 -0.000054626 -0.000144942 -0.000040583 8 1 0.000163937 0.000051830 0.000108961 9 1 -0.000106079 0.000046214 -0.000221243 10 1 0.000053006 0.000159875 0.000248798 11 1 0.000140605 -0.000184316 0.000113415 12 1 -0.000198549 0.000059809 -0.000354009 13 1 0.000066132 -0.000020233 0.000093669 14 1 0.000042984 -0.000172580 -0.000242443 15 1 0.000008749 0.000098376 0.000143876 16 1 -0.000083576 -0.000013412 0.000253992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860046 RMS 0.000287215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001230150 RMS 0.000305406 Search for a saddle point. Step number 43 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00166 0.00451 0.01026 0.02241 0.02392 Eigenvalues --- 0.03133 0.03914 0.04472 0.04735 0.05142 Eigenvalues --- 0.05393 0.06136 0.06343 0.08945 0.09290 Eigenvalues --- 0.12929 0.13182 0.15620 0.16024 0.16087 Eigenvalues --- 0.16183 0.16427 0.16697 0.21912 0.22164 Eigenvalues --- 0.22314 0.25145 0.26429 0.28425 0.34008 Eigenvalues --- 0.36115 0.36445 0.36552 0.36695 0.36724 Eigenvalues --- 0.36766 0.36836 0.36885 0.39420 0.53814 Eigenvalues --- 0.58397 0.842781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D9 D10 D5 D6 1 0.39805 0.39781 0.39618 0.38671 0.38647 D7 D24 D20 D22 D25 1 0.38485 -0.11036 -0.10910 -0.10645 -0.09732 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25396 0.00104 -0.00031 -0.00166 2 R2 -0.14150 0.00008 0.00001 0.00451 3 R3 0.30231 -0.00029 -0.00037 0.01026 4 R4 -0.27105 0.00504 -0.00006 0.02241 5 R5 0.00009 -0.00164 0.00000 0.02392 6 R6 0.21595 0.00393 0.00001 0.03133 7 R7 0.09463 0.00093 -0.00018 0.03914 8 R8 -0.00005 -0.00243 0.00003 0.04472 9 R9 -0.27056 -0.00542 -0.00007 0.04735 10 R10 -0.02999 -0.00062 0.00002 0.05142 11 R11 0.10406 -0.00035 -0.00003 0.05393 12 R12 0.25394 0.00083 -0.00004 0.06136 13 R13 0.00000 0.00042 0.00038 0.06343 14 R14 -0.00001 0.00005 -0.00010 0.08945 15 R15 -0.26285 -0.00013 -0.00006 0.09290 16 A1 0.19565 0.00054 -0.00005 0.12929 17 A2 -0.20952 -0.00120 -0.00018 0.13182 18 A3 0.01367 0.00068 -0.00014 0.15620 19 A4 0.01880 -0.00228 -0.00002 0.16024 20 A5 -0.06109 0.00103 -0.00003 0.16087 21 A6 0.04259 0.00130 -0.00011 0.16183 22 A7 0.02033 0.00200 -0.00003 0.16427 23 A8 0.14296 0.00417 0.00023 0.16697 24 A9 0.01342 -0.00133 -0.00012 0.21912 25 A10 -0.17890 -0.00321 -0.00009 0.22164 26 A11 -0.01254 -0.00178 -0.00002 0.22314 27 A12 0.01318 0.00000 0.00033 0.25145 28 A13 0.03110 -0.00333 0.00002 0.26429 29 A14 -0.12698 -0.00194 0.00017 0.28425 30 A15 -0.11695 0.00233 -0.00002 0.34008 31 A16 0.22509 0.00297 0.00012 0.36115 32 A17 -0.10058 -0.00303 0.00002 0.36445 33 A18 0.08657 0.00328 0.00002 0.36552 34 A19 0.01843 -0.00087 0.00005 0.36695 35 A20 0.04268 0.00226 0.00005 0.36724 36 A21 -0.06134 -0.00134 -0.00003 0.36766 37 A22 -0.06079 0.00019 0.00004 0.36836 38 A23 -0.00583 -0.00116 0.00004 0.36885 39 A24 0.06709 0.00094 -0.00006 0.39420 40 D1 0.03767 0.01926 -0.00228 0.53814 41 D2 -0.03936 0.00753 0.00033 0.58397 42 D3 0.12856 0.01139 -0.00055 0.84278 43 D4 0.05153 -0.00034 0.000001000.00000 44 D5 -0.04931 0.38671 0.000001000.00000 45 D6 0.06357 0.38647 0.000001000.00000 46 D7 -0.04238 0.38485 0.000001000.00000 47 D8 0.02486 0.39805 0.000001000.00000 48 D9 0.13774 0.39781 0.000001000.00000 49 D10 0.03179 0.39618 0.000001000.00000 50 D11 -0.17459 -0.04488 0.000001000.00000 51 D12 0.04409 -0.04474 0.000001000.00000 52 D13 0.01050 -0.04055 0.000001000.00000 53 D14 -0.10618 -0.04050 0.000001000.00000 54 D15 0.11250 -0.04036 0.000001000.00000 55 D16 0.07891 -0.03617 0.000001000.00000 56 D17 -0.19610 -0.04326 0.000001000.00000 57 D18 0.02258 -0.04312 0.000001000.00000 58 D19 -0.01101 -0.03894 0.000001000.00000 59 D20 0.10704 -0.10910 0.000001000.00000 60 D21 0.03311 -0.09606 0.000001000.00000 61 D22 0.08769 -0.10645 0.000001000.00000 62 D23 0.01376 -0.09341 0.000001000.00000 63 D24 -0.08803 -0.11036 0.000001000.00000 64 D25 -0.16196 -0.09732 0.000001000.00000 65 D26 -0.07894 0.00488 0.000001000.00000 66 D27 0.01312 0.00077 0.000001000.00000 67 D28 -0.00214 -0.00871 0.000001000.00000 68 D29 0.08992 -0.01282 0.000001000.00000 RFO step: Lambda0=5.566062807D-05 Lambda=-2.84863168D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03637593 RMS(Int)= 0.00061610 Iteration 2 RMS(Cart)= 0.00086445 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48685 -0.00006 0.00000 -0.00006 -0.00006 2.48678 R2 2.02877 -0.00015 0.00000 0.00011 0.00011 2.02887 R3 2.03265 -0.00024 0.00000 -0.00033 -0.00033 2.03233 R4 2.87093 -0.00025 0.00000 0.00142 0.00142 2.87234 R5 2.03199 0.00000 0.00000 -0.00023 -0.00023 2.03175 R6 2.92121 -0.00031 0.00000 0.00017 0.00017 2.92138 R7 2.05171 -0.00002 0.00000 0.00004 0.00004 2.05175 R8 2.05191 0.00004 0.00000 -0.00022 -0.00022 2.05169 R9 2.85329 -0.00020 0.00000 0.00026 0.00026 2.85355 R10 2.05048 0.00000 0.00000 -0.00005 -0.00005 2.05043 R11 2.05424 -0.00007 0.00000 -0.00018 -0.00018 2.05406 R12 2.48757 -0.00011 0.00000 0.00013 0.00013 2.48770 R13 2.03509 0.00002 0.00000 0.00006 0.00006 2.03515 R14 2.03101 0.00001 0.00000 -0.00002 -0.00002 2.03099 R15 2.02882 -0.00024 0.00000 0.00024 0.00024 2.02906 A1 2.12304 0.00017 0.00000 -0.00011 -0.00011 2.12293 A2 2.13254 -0.00030 0.00000 0.00006 0.00006 2.13259 A3 2.02760 0.00013 0.00000 0.00005 0.00005 2.02766 A4 2.17397 -0.00020 0.00000 -0.00061 -0.00061 2.17337 A5 2.08737 -0.00001 0.00000 -0.00012 -0.00012 2.08724 A6 2.02184 0.00021 0.00000 0.00074 0.00074 2.02257 A7 1.96904 -0.00123 0.00000 0.00057 0.00057 1.96961 A8 1.91392 0.00046 0.00000 0.00018 0.00018 1.91410 A9 1.90684 0.00043 0.00000 0.00050 0.00049 1.90733 A10 1.90415 0.00028 0.00000 -0.00108 -0.00108 1.90307 A11 1.89769 0.00027 0.00000 0.00015 0.00015 1.89784 A12 1.86950 -0.00017 0.00000 -0.00035 -0.00035 1.86916 A13 1.95961 -0.00120 0.00000 -0.00038 -0.00038 1.95922 A14 1.91449 0.00003 0.00000 -0.00044 -0.00044 1.91404 A15 1.89305 0.00040 0.00000 -0.00025 -0.00025 1.89280 A16 1.91713 0.00057 0.00000 0.00081 0.00081 1.91794 A17 1.90447 0.00030 0.00000 -0.00027 -0.00027 1.90420 A18 1.87290 -0.00004 0.00000 0.00056 0.00056 1.87346 A19 2.18110 -0.00023 0.00000 0.00030 0.00030 2.18140 A20 2.01194 0.00032 0.00000 0.00008 0.00008 2.01202 A21 2.09014 -0.00009 0.00000 -0.00038 -0.00038 2.08976 A22 2.12704 -0.00002 0.00000 -0.00010 -0.00010 2.12694 A23 2.12676 -0.00007 0.00000 0.00004 0.00004 2.12680 A24 2.02937 0.00010 0.00000 0.00006 0.00006 2.02943 D1 3.12719 0.00006 0.00000 0.00260 0.00260 3.12979 D2 -0.00963 0.00000 0.00000 0.00000 0.00000 -0.00963 D3 -0.01156 -0.00019 0.00000 0.00251 0.00251 -0.00905 D4 3.13480 -0.00025 0.00000 -0.00009 -0.00009 3.13471 D5 3.00257 -0.00025 0.00000 0.06461 0.06461 3.06718 D6 0.87638 -0.00009 0.00000 0.06549 0.06549 0.94186 D7 -1.16769 -0.00041 0.00000 0.06552 0.06552 -1.10217 D8 -0.14363 -0.00019 0.00000 0.06712 0.06712 -0.07651 D9 -2.26982 -0.00004 0.00000 0.06799 0.06799 -2.20182 D10 1.96930 -0.00035 0.00000 0.06803 0.06803 2.03732 D11 -1.06380 -0.00013 0.00000 -0.01194 -0.01194 -1.07575 D12 1.07296 -0.00021 0.00000 -0.01148 -0.01148 1.06148 D13 3.11349 -0.00002 0.00000 -0.01119 -0.01119 3.10230 D14 1.06789 -0.00017 0.00000 -0.01211 -0.01211 1.05578 D15 -3.07853 -0.00025 0.00000 -0.01165 -0.01165 -3.09018 D16 -1.03800 -0.00006 0.00000 -0.01136 -0.01136 -1.04936 D17 3.10126 -0.00007 0.00000 -0.01304 -0.01304 3.08822 D18 -1.04516 -0.00015 0.00000 -0.01258 -0.01258 -1.05774 D19 0.99537 0.00004 0.00000 -0.01229 -0.01229 0.98308 D20 2.23259 -0.00040 0.00000 -0.03288 -0.03288 2.19971 D21 -0.91268 -0.00032 0.00000 -0.03037 -0.03037 -0.94305 D22 0.09732 -0.00002 0.00000 -0.03263 -0.03263 0.06469 D23 -3.04795 0.00007 0.00000 -0.03012 -0.03012 -3.07807 D24 -1.95131 -0.00047 0.00000 -0.03362 -0.03362 -1.98493 D25 1.18660 -0.00039 0.00000 -0.03111 -0.03111 1.15549 D26 -0.00035 -0.00021 0.00000 0.00236 0.00236 0.00200 D27 3.13494 0.00001 0.00000 0.00237 0.00237 3.13731 D28 -3.13811 -0.00030 0.00000 -0.00026 -0.00026 -3.13837 D29 -0.00282 -0.00007 0.00000 -0.00025 -0.00025 -0.00307 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.152020 0.001800 NO RMS Displacement 0.036343 0.001200 NO Predicted change in Energy= 1.447251D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276256 0.733600 2.588207 2 6 0 0.405481 0.470114 1.305400 3 6 0 0.331921 -0.922268 0.700261 4 6 0 0.414942 -0.911105 -0.843397 5 6 0 -0.728956 -0.151936 -1.472170 6 6 0 -0.596979 0.835874 -2.332296 7 1 0 0.347042 1.735618 2.967201 8 1 0 0.577691 1.274355 0.612938 9 1 0 -1.712794 -0.470719 -1.171710 10 1 0 0.367874 1.179627 -2.657846 11 1 0 -1.447456 1.339277 -2.752025 12 1 0 0.096926 -0.037414 3.316215 13 1 0 -0.593587 -1.403321 1.001684 14 1 0 1.146537 -1.525629 1.088999 15 1 0 1.360242 -0.479202 -1.155139 16 1 0 0.396323 -1.939008 -1.196323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315948 0.000000 3 C 2.511840 1.519978 0.000000 4 C 3.807913 2.554444 1.545929 0.000000 5 C 4.275662 3.064113 2.537386 1.510032 0.000000 6 C 4.998435 3.790981 3.626337 2.508534 1.316436 7 H 1.073633 2.089617 3.493366 4.640087 4.942534 8 H 2.070016 1.075157 2.212053 2.631280 2.844171 9 H 4.420824 3.392393 2.808742 2.197496 1.076957 10 H 5.265777 4.026430 3.961835 2.768682 2.093305 11 H 5.644121 4.544393 4.494335 3.489356 2.092364 12 H 1.075461 2.096704 2.771535 4.262258 4.860435 13 H 2.800020 2.144794 1.085741 2.159568 2.775652 14 H 2.847653 2.139856 1.085708 2.155696 3.458915 15 H 4.081489 2.804821 2.167086 1.085041 2.138308 16 H 4.634644 3.473122 2.152891 1.086963 2.129782 6 7 8 9 10 6 C 0.000000 7 H 5.457599 0.000000 8 H 3.201019 2.410086 0.000000 9 H 2.073448 5.122639 3.387709 0.000000 10 H 1.074752 5.652496 3.278876 3.043259 0.000000 11 H 1.073730 6.007233 3.927902 2.417413 1.824769 12 H 5.757587 1.824284 3.042955 4.858427 6.102787 13 H 4.016147 3.821123 2.948383 2.616489 4.581287 14 H 4.507972 3.847410 2.896572 3.794656 4.686532 15 H 2.635496 4.788078 2.610258 3.073092 2.448395 16 H 3.158648 5.553399 3.692157 2.569991 3.444233 11 12 13 14 15 11 H 0.000000 12 H 6.411234 0.000000 13 H 4.726655 2.774809 0.000000 14 H 5.448849 2.876970 1.746600 0.000000 15 H 3.706761 4.667349 3.053413 2.485324 0.000000 16 H 4.070243 4.905986 2.469437 2.440574 1.749820 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 2.613985 0.699726 0.089257 2 6 0 1.374547 0.383805 -0.220108 3 6 0 0.723905 -0.954643 0.089010 4 6 0 -0.771717 -0.999094 -0.299622 5 6 0 -1.590489 0.017019 0.460194 6 6 0 -2.376432 0.917723 -0.091195 7 1 0 3.030400 1.657066 -0.161315 8 1 0 0.755136 1.100491 -0.728688 9 1 0 -1.500636 -0.028883 1.532414 10 1 0 -2.493849 0.992112 -1.156921 11 1 0 -2.940285 1.615309 0.499009 12 1 0 3.267846 0.017744 0.603050 13 1 0 0.821206 -1.172332 1.148244 14 1 0 1.247199 -1.740108 -0.447617 15 1 0 -0.876737 -0.834221 -1.366910 16 1 0 -1.153076 -1.994395 -0.086479 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1983054 1.8632443 1.5999161 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 216.7280572981 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= 9.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007643 0.001258 0.000708 Ang= -0.89 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=4722802. 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) = -231.689384765 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0018 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 0.000196251 0.000293432 0.000263720 2 6 0.000258442 -0.000348494 -0.000900482 3 6 -0.000391639 0.000276757 0.000783892 4 6 0.000495301 0.000234410 -0.000990973 5 6 -0.000127163 -0.000368636 0.000744929 6 6 -0.000145939 0.000146445 -0.000099455 7 1 -0.000104565 -0.000173784 -0.000051834 8 1 -0.000005033 0.000024555 0.000029011 9 1 -0.000068872 0.000034681 -0.000155038 10 1 0.000045618 0.000116324 0.000201778 11 1 0.000211245 -0.000222666 0.000151721 12 1 -0.000157025 -0.000041133 -0.000213148 13 1 -0.000072533 0.000054892 0.000055427 14 1 -0.000041457 -0.000139837 -0.000132636 15 1 -0.000039320 0.000134289 0.000109820 16 1 -0.000053310 -0.000021235 0.000203266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990973 RMS 0.000307094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173537 RMS 0.000283160 Search for a saddle point. Step number 44 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00145 0.00469 0.01057 0.02240 0.02392 Eigenvalues --- 0.03131 0.03908 0.04473 0.04735 0.05143 Eigenvalues --- 0.05394 0.06135 0.06335 0.08943 0.09287 Eigenvalues --- 0.12930 0.13182 0.15619 0.16024 0.16087 Eigenvalues --- 0.16183 0.16427 0.16695 0.21913 0.22162 Eigenvalues --- 0.22314 0.25140 0.26439 0.28420 0.34008 Eigenvalues --- 0.36114 0.36445 0.36551 0.36695 0.36724 Eigenvalues --- 0.36766 0.36836 0.36885 0.39420 0.53647 Eigenvalues --- 0.58393 0.842711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D8 D10 D6 D5 1 0.39182 0.38985 0.38736 0.37764 0.37568 D7 D24 D20 D22 D25 1 0.37319 -0.12959 -0.12281 -0.11872 -0.11818 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25396 0.00153 0.00004 -0.00145 2 R2 -0.14151 -0.00098 0.00007 0.00469 3 R3 0.30232 -0.00007 -0.00014 0.01057 4 R4 -0.27110 -0.00160 -0.00004 0.02240 5 R5 0.00009 -0.00136 -0.00002 0.02392 6 R6 0.21595 0.00685 -0.00001 0.03131 7 R7 0.09463 0.00132 -0.00006 0.03908 8 R8 -0.00005 -0.00219 -0.00001 0.04473 9 R9 -0.27057 -0.00698 0.00000 0.04735 10 R10 -0.02998 -0.00069 0.00001 0.05143 11 R11 0.10406 -0.00091 0.00002 0.05394 12 R12 0.25393 0.00093 0.00005 0.06135 13 R13 0.00000 0.00046 0.00026 0.06335 14 R14 -0.00001 0.00005 -0.00010 0.08943 15 R15 -0.26285 -0.00183 -0.00010 0.09287 16 A1 0.19565 0.00162 0.00000 0.12930 17 A2 -0.20952 -0.00278 -0.00001 0.13182 18 A3 0.01367 0.00118 -0.00011 0.15619 19 A4 0.01876 -0.00390 0.00000 0.16024 20 A5 -0.06114 0.00169 0.00000 0.16087 21 A6 0.04251 0.00223 -0.00003 0.16183 22 A7 0.02029 -0.00482 0.00001 0.16427 23 A8 0.14298 0.00380 0.00015 0.16695 24 A9 0.01342 0.00097 -0.00003 0.21913 25 A10 -0.17889 -0.00109 -0.00015 0.22162 26 A11 -0.01259 0.00002 0.00002 0.22314 27 A12 0.01310 0.00141 0.00029 0.25140 28 A13 0.03106 -0.00903 -0.00037 0.26439 29 A14 -0.12696 -0.00153 -0.00003 0.28420 30 A15 -0.11700 -0.00061 -0.00001 0.34008 31 A16 0.22509 0.00571 0.00006 0.36114 32 A17 -0.10064 -0.00036 0.00001 0.36445 33 A18 0.08652 0.00643 -0.00001 0.36551 34 A19 0.01847 -0.00090 0.00003 0.36695 35 A20 0.04274 0.00285 0.00004 0.36724 36 A21 -0.06128 -0.00194 0.00000 0.36766 37 A22 -0.06079 -0.00047 -0.00002 0.36836 38 A23 -0.00583 -0.00107 0.00003 0.36885 39 A24 0.06709 0.00154 0.00002 0.39420 40 D1 0.03754 0.01957 -0.00216 0.53647 41 D2 -0.03930 0.00491 0.00038 0.58393 42 D3 0.12843 0.01001 -0.00047 0.84271 43 D4 0.05159 -0.00465 0.000001000.00000 44 D5 -0.05038 0.37568 0.000001000.00000 45 D6 0.06249 0.37764 0.000001000.00000 46 D7 -0.04351 0.37319 0.000001000.00000 47 D8 0.02378 0.38985 0.000001000.00000 48 D9 0.13665 0.39182 0.000001000.00000 49 D10 0.03066 0.38736 0.000001000.00000 50 D11 -0.17546 -0.06669 0.000001000.00000 51 D12 0.04316 -0.06665 0.000001000.00000 52 D13 0.00957 -0.06014 0.000001000.00000 53 D14 -0.10709 -0.06586 0.000001000.00000 54 D15 0.11153 -0.06582 0.000001000.00000 55 D16 0.07794 -0.05931 0.000001000.00000 56 D17 -0.19694 -0.06477 0.000001000.00000 57 D18 0.02169 -0.06473 0.000001000.00000 58 D19 -0.01190 -0.05822 0.000001000.00000 59 D20 0.10778 -0.12281 0.000001000.00000 60 D21 0.03383 -0.11139 0.000001000.00000 61 D22 0.08847 -0.11872 0.000001000.00000 62 D23 0.01452 -0.10731 0.000001000.00000 63 D24 -0.08724 -0.12959 0.000001000.00000 64 D25 -0.16118 -0.11818 0.000001000.00000 65 D26 -0.07903 0.00279 0.000001000.00000 66 D27 0.01303 0.00185 0.000001000.00000 67 D28 -0.00210 -0.00910 0.000001000.00000 68 D29 0.08996 -0.01004 0.000001000.00000 RFO step: Lambda0=1.253675717D-06 Lambda=-1.47270281D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00802597 RMS(Int)= 0.00002353 Iteration 2 RMS(Cart)= 0.00003682 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48678 0.00002 0.00000 0.00002 0.00002 2.48681 R2 2.02887 -0.00019 0.00000 -0.00021 -0.00021 2.02866 R3 2.03233 -0.00009 0.00000 0.00011 0.00011 2.03243 R4 2.87234 -0.00056 0.00000 -0.00132 -0.00132 2.87102 R5 2.03175 0.00000 0.00000 0.00003 0.00003 2.03178 R6 2.92138 -0.00015 0.00000 0.00057 0.00057 2.92195 R7 2.05175 0.00005 0.00000 0.00004 0.00004 2.05180 R8 2.05169 0.00000 0.00000 0.00008 0.00008 2.05177 R9 2.85355 -0.00043 0.00000 -0.00028 -0.00028 2.85327 R10 2.05043 -0.00001 0.00000 -0.00005 -0.00005 2.05038 R11 2.05406 -0.00005 0.00000 -0.00008 -0.00008 2.05398 R12 2.48770 -0.00012 0.00000 -0.00002 -0.00002 2.48769 R13 2.03515 0.00001 0.00000 -0.00002 -0.00002 2.03513 R14 2.03099 0.00002 0.00000 0.00000 0.00000 2.03099 R15 2.02906 -0.00033 0.00000 -0.00034 -0.00034 2.02872 A1 2.12293 0.00016 0.00000 0.00019 0.00019 2.12312 A2 2.13259 -0.00026 0.00000 -0.00027 -0.00027 2.13232 A3 2.02766 0.00010 0.00000 0.00008 0.00008 2.02774 A4 2.17337 -0.00019 0.00000 -0.00022 -0.00022 2.17314 A5 2.08724 0.00006 0.00000 0.00008 0.00008 2.08732 A6 2.02257 0.00014 0.00000 0.00015 0.00015 2.02272 A7 1.96961 -0.00117 0.00000 -0.00130 -0.00130 1.96831 A8 1.91410 0.00038 0.00000 -0.00025 -0.00025 1.91385 A9 1.90733 0.00041 0.00000 0.00070 0.00070 1.90803 A10 1.90307 0.00032 0.00000 0.00028 0.00028 1.90335 A11 1.89784 0.00026 0.00000 0.00033 0.00033 1.89817 A12 1.86916 -0.00015 0.00000 0.00032 0.00032 1.86947 A13 1.95922 -0.00114 0.00000 -0.00114 -0.00114 1.95809 A14 1.91404 0.00011 0.00000 0.00016 0.00016 1.91421 A15 1.89280 0.00034 0.00000 -0.00061 -0.00061 1.89219 A16 1.91794 0.00047 0.00000 0.00041 0.00041 1.91836 A17 1.90420 0.00031 0.00000 0.00061 0.00061 1.90481 A18 1.87346 -0.00005 0.00000 0.00063 0.00063 1.87408 A19 2.18140 -0.00026 0.00000 -0.00006 -0.00006 2.18135 A20 2.01202 0.00028 0.00000 0.00001 0.00001 2.01203 A21 2.08976 -0.00001 0.00000 0.00004 0.00004 2.08980 A22 2.12694 -0.00002 0.00000 -0.00021 -0.00021 2.12672 A23 2.12680 -0.00007 0.00000 0.00007 0.00007 2.12687 A24 2.02943 0.00010 0.00000 0.00015 0.00015 2.02957 D1 3.12979 0.00011 0.00000 0.00048 0.00048 3.13027 D2 -0.00963 0.00004 0.00000 -0.00015 -0.00015 -0.00978 D3 -0.00905 -0.00012 0.00000 0.00036 0.00036 -0.00869 D4 3.13471 -0.00018 0.00000 -0.00027 -0.00027 3.13444 D5 3.06718 -0.00010 0.00000 -0.01397 -0.01397 3.05321 D6 0.94186 0.00002 0.00000 -0.01327 -0.01327 0.92860 D7 -1.10217 -0.00025 0.00000 -0.01391 -0.01391 -1.11609 D8 -0.07651 -0.00003 0.00000 -0.01336 -0.01336 -0.08987 D9 -2.20182 0.00008 0.00000 -0.01266 -0.01266 -2.21448 D10 2.03732 -0.00019 0.00000 -0.01331 -0.01331 2.02402 D11 -1.07575 -0.00009 0.00000 0.00339 0.00339 -1.07235 D12 1.06148 -0.00020 0.00000 0.00326 0.00326 1.06474 D13 3.10230 0.00000 0.00000 0.00375 0.00375 3.10605 D14 1.05578 -0.00017 0.00000 0.00240 0.00240 1.05818 D15 -3.09018 -0.00027 0.00000 0.00227 0.00227 -3.08791 D16 -1.04936 -0.00007 0.00000 0.00276 0.00276 -1.04660 D17 3.08822 -0.00002 0.00000 0.00312 0.00312 3.09134 D18 -1.05774 -0.00013 0.00000 0.00299 0.00299 -1.05475 D19 0.98308 0.00007 0.00000 0.00348 0.00348 0.98656 D20 2.19971 -0.00027 0.00000 -0.00380 -0.00380 2.19591 D21 -0.94305 -0.00023 0.00000 -0.00448 -0.00448 -0.94752 D22 0.06469 0.00004 0.00000 -0.00352 -0.00352 0.06118 D23 -3.07807 0.00008 0.00000 -0.00420 -0.00420 -3.08226 D24 -1.98493 -0.00036 0.00000 -0.00488 -0.00488 -1.98981 D25 1.15549 -0.00032 0.00000 -0.00555 -0.00555 1.14994 D26 0.00200 -0.00017 0.00000 -0.00002 -0.00002 0.00198 D27 3.13731 0.00000 0.00000 0.00082 0.00082 3.13813 D28 -3.13837 -0.00022 0.00000 0.00068 0.00068 -3.13769 D29 -0.00307 -0.00005 0.00000 0.00153 0.00153 -0.00154 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.031665 0.001800 NO RMS Displacement 0.008033 0.001200 NO Predicted change in Energy=-6.736212D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269739 0.735837 2.582769 2 6 0 0.410453 0.468849 1.301882 3 6 0 0.336736 -0.924072 0.699766 4 6 0 0.415343 -0.913612 -0.844431 5 6 0 -0.729225 -0.151900 -1.468539 6 6 0 -0.598277 0.838528 -2.325793 7 1 0 0.340707 1.738284 2.960280 8 1 0 0.592438 1.270762 0.609196 9 1 0 -1.712668 -0.471494 -1.167697 10 1 0 0.366272 1.182579 -2.651940 11 1 0 -1.449040 1.344214 -2.741725 12 1 0 0.080170 -0.032997 3.310571 13 1 0 -0.587743 -1.405156 1.004368 14 1 0 1.152950 -1.526427 1.086830 15 1 0 1.360552 -0.483784 -1.159211 16 1 0 0.393058 -1.941749 -1.196325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315961 0.000000 3 C 2.511073 1.519279 0.000000 4 C 3.806256 2.553015 1.546232 0.000000 5 C 4.266040 3.059318 2.536546 1.509884 0.000000 6 C 4.985778 3.783415 3.624226 2.508357 1.316427 7 H 1.073522 2.089643 3.492574 4.638313 4.932746 8 H 2.070090 1.075173 2.211534 2.629807 2.843895 9 H 4.410621 3.389795 2.809324 2.197362 1.076944 10 H 5.254624 4.017969 3.958887 2.768306 2.093176 11 H 5.628015 4.535938 4.491990 3.489044 2.092246 12 H 1.075518 2.096609 2.770586 4.260501 4.848624 13 H 2.794722 2.144015 1.085764 2.160058 2.775956 14 H 2.852321 2.139784 1.085752 2.156241 3.458586 15 H 4.084087 2.804849 2.167452 1.085016 2.138457 16 H 4.633166 3.471646 2.152673 1.086918 2.130065 6 7 8 9 10 6 C 0.000000 7 H 5.443695 0.000000 8 H 3.196684 2.410299 0.000000 9 H 2.073454 5.112696 3.392096 0.000000 10 H 1.074754 5.639722 3.270158 3.043177 0.000000 11 H 1.073553 5.989269 3.924499 2.417407 1.824704 12 H 5.743557 1.824286 3.042965 4.843701 6.091882 13 H 4.015495 3.816912 2.951190 2.618215 4.579858 14 H 4.506196 3.850699 2.892503 3.795727 4.683586 15 H 2.635609 4.790394 2.606855 3.073257 2.448183 16 H 3.160441 5.551823 3.690513 2.568376 3.446877 11 12 13 14 15 11 H 0.000000 12 H 6.392612 0.000000 13 H 4.725894 2.765411 0.000000 14 H 5.446904 2.885518 1.746860 0.000000 15 H 3.706715 4.671353 3.053826 2.484935 0.000000 16 H 4.071749 4.904421 2.468391 2.441869 1.750167 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 2.607542 0.703434 0.092003 2 6 0 1.372077 0.380584 -0.226033 3 6 0 0.724178 -0.957409 0.087347 4 6 0 -0.772906 -1.002138 -0.296805 5 6 0 -1.586949 0.018709 0.461453 6 6 0 -2.370113 0.921017 -0.091243 7 1 0 3.022674 1.660421 -0.161555 8 1 0 0.754368 1.091287 -0.745008 9 1 0 -1.496587 -0.025426 1.533691 10 1 0 -2.488242 0.993136 -1.157049 11 1 0 -2.930080 1.622510 0.497705 12 1 0 3.259187 0.027412 0.616494 13 1 0 0.824850 -1.172715 1.146777 14 1 0 1.246019 -1.743765 -0.449480 15 1 0 -0.881049 -0.841941 -1.364468 16 1 0 -1.154114 -1.996095 -0.077436 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1621066 1.8707241 1.6042453 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 216.8079991210 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= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000944 -0.000128 0.000105 Ang= 0.11 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=4722802. 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) = -231.689397926 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 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 0.000177358 0.000235003 0.000255690 2 6 0.000248195 -0.000094628 -0.000591508 3 6 -0.000399040 0.000186084 0.000495696 4 6 0.000361455 0.000057672 -0.000720946 5 6 -0.000139561 -0.000470497 0.000523823 6 6 -0.000038882 0.000127589 0.000005708 7 1 -0.000067121 -0.000103311 -0.000019755 8 1 0.000047810 0.000012940 0.000073467 9 1 -0.000067571 0.000079831 -0.000096659 10 1 0.000038582 0.000126627 0.000183317 11 1 0.000113194 -0.000182628 0.000070699 12 1 -0.000176095 0.000002848 -0.000233400 13 1 -0.000004143 0.000007489 0.000022548 14 1 -0.000031290 -0.000118344 -0.000165046 15 1 -0.000043729 0.000133281 0.000114738 16 1 -0.000019163 0.000000044 0.000081626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720946 RMS 0.000228812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000933867 RMS 0.000222662 Search for a saddle point. Step number 45 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00250 0.00390 0.00952 0.02236 0.02392 Eigenvalues --- 0.03129 0.03903 0.04482 0.04742 0.05144 Eigenvalues --- 0.05398 0.06146 0.06210 0.08929 0.09281 Eigenvalues --- 0.12922 0.13182 0.15605 0.16024 0.16087 Eigenvalues --- 0.16181 0.16426 0.16668 0.21911 0.22170 Eigenvalues --- 0.22314 0.25079 0.26416 0.28417 0.34008 Eigenvalues --- 0.36110 0.36445 0.36551 0.36695 0.36724 Eigenvalues --- 0.36766 0.36835 0.36884 0.39420 0.51920 Eigenvalues --- 0.58353 0.842091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D8 D10 D6 D5 1 0.41352 0.41331 0.41283 0.40173 0.40151 D7 D3 D18 D1 D12 1 0.40104 0.02145 0.02116 0.02057 0.01800 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25396 0.00150 -0.00030 -0.00250 2 R2 -0.14150 -0.00053 -0.00024 0.00390 3 R3 0.30231 0.00160 -0.00011 0.00952 4 R4 -0.27106 -0.00822 -0.00003 0.02236 5 R5 0.00009 -0.00022 -0.00001 0.02392 6 R6 0.21593 0.00531 -0.00003 0.03129 7 R7 0.09463 0.00172 -0.00008 0.03903 8 R8 -0.00005 -0.00239 0.00003 0.04482 9 R9 -0.27056 -0.00438 -0.00006 0.04742 10 R10 -0.02998 0.00012 0.00001 0.05144 11 R11 0.10407 -0.00025 -0.00002 0.05398 12 R12 0.25393 0.00199 0.00004 0.06146 13 R13 0.00000 0.00043 -0.00028 0.06210 14 R14 -0.00001 -0.00026 -0.00007 0.08929 15 R15 -0.26284 -0.00066 0.00002 0.09281 16 A1 0.19565 -0.00304 -0.00005 0.12922 17 A2 -0.20951 0.00230 -0.00015 0.13182 18 A3 0.01367 0.00074 -0.00012 0.15605 19 A4 0.01876 -0.00401 -0.00001 0.16024 20 A5 -0.06116 0.00766 -0.00004 0.16087 21 A6 0.04249 -0.00364 -0.00007 0.16181 22 A7 0.02031 -0.00375 -0.00002 0.16426 23 A8 0.14287 -0.00274 0.00022 0.16668 24 A9 0.01336 -0.00205 -0.00006 0.21911 25 A10 -0.17883 0.00335 0.00006 0.22170 26 A11 -0.01253 0.00272 -0.00002 0.22314 27 A12 0.01311 0.00287 0.00028 0.25079 28 A13 0.03107 0.00743 -0.00005 0.26416 29 A14 -0.12688 0.00473 -0.00014 0.28417 30 A15 -0.11705 -0.01086 0.00000 0.34008 31 A16 0.22505 0.00017 0.00011 0.36110 32 A17 -0.10084 -0.00167 0.00002 0.36445 33 A18 0.08642 -0.00032 0.00000 0.36551 34 A19 0.01846 0.00032 -0.00001 0.36695 35 A20 0.04272 0.00074 0.00000 0.36724 36 A21 -0.06130 -0.00106 0.00000 0.36766 37 A22 -0.06081 -0.00119 0.00000 0.36835 38 A23 -0.00586 -0.00006 0.00002 0.36884 39 A24 0.06706 0.00121 -0.00003 0.39420 40 D1 0.03752 0.02057 -0.00165 0.51920 41 D2 -0.03929 0.00838 0.00023 0.58353 42 D3 0.12841 0.02145 -0.00033 0.84209 43 D4 0.05160 0.00926 0.000001000.00000 44 D5 -0.05013 0.40151 0.000001000.00000 45 D6 0.06287 0.40173 0.000001000.00000 46 D7 -0.04322 0.40104 0.000001000.00000 47 D8 0.02403 0.41331 0.000001000.00000 48 D9 0.13702 0.41352 0.000001000.00000 49 D10 0.03094 0.41283 0.000001000.00000 50 D11 -0.17546 0.00935 0.000001000.00000 51 D12 0.04317 0.01800 0.000001000.00000 52 D13 0.00950 0.01406 0.000001000.00000 53 D14 -0.10696 0.00573 0.000001000.00000 54 D15 0.11168 0.01438 0.000001000.00000 55 D16 0.07801 0.01044 0.000001000.00000 56 D17 -0.19691 0.01250 0.000001000.00000 57 D18 0.02172 0.02116 0.000001000.00000 58 D19 -0.01195 0.01721 0.000001000.00000 59 D20 0.10782 0.01793 0.000001000.00000 60 D21 0.03388 0.01737 0.000001000.00000 61 D22 0.08869 0.00665 0.000001000.00000 62 D23 0.01475 0.00609 0.000001000.00000 63 D24 -0.08711 0.00792 0.000001000.00000 64 D25 -0.16105 0.00736 0.000001000.00000 65 D26 -0.07902 0.00396 0.000001000.00000 66 D27 0.01302 -0.00583 0.000001000.00000 67 D28 -0.00213 0.00454 0.000001000.00000 68 D29 0.08991 -0.00525 0.000001000.00000 RFO step: Lambda0=3.556028426D-05 Lambda=-2.43952225D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02718898 RMS(Int)= 0.00040709 Iteration 2 RMS(Cart)= 0.00056549 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48681 0.00004 0.00000 0.00008 0.00008 2.48689 R2 2.02866 -0.00011 0.00000 -0.00009 -0.00009 2.02858 R3 2.03243 -0.00013 0.00000 0.00016 0.00016 2.03259 R4 2.87102 -0.00014 0.00000 -0.00041 -0.00041 2.87061 R5 2.03178 -0.00003 0.00000 -0.00022 -0.00022 2.03156 R6 2.92195 -0.00015 0.00000 0.00103 0.00103 2.92298 R7 2.05180 0.00001 0.00000 0.00018 0.00018 2.05198 R8 2.05177 -0.00002 0.00000 -0.00030 -0.00030 2.05147 R9 2.85327 -0.00037 0.00000 -0.00079 -0.00079 2.85248 R10 2.05038 -0.00002 0.00000 -0.00013 -0.00013 2.05025 R11 2.05398 -0.00003 0.00000 -0.00010 -0.00010 2.05388 R12 2.48769 -0.00010 0.00000 0.00014 0.00014 2.48782 R13 2.03513 0.00001 0.00000 0.00001 0.00001 2.03514 R14 2.03099 0.00002 0.00000 0.00000 0.00000 2.03099 R15 2.02872 -0.00020 0.00000 -0.00015 -0.00015 2.02858 A1 2.12312 0.00015 0.00000 -0.00012 -0.00012 2.12300 A2 2.13232 -0.00024 0.00000 0.00004 0.00004 2.13236 A3 2.02774 0.00009 0.00000 0.00008 0.00008 2.02782 A4 2.17314 -0.00010 0.00000 -0.00052 -0.00052 2.17263 A5 2.08732 -0.00001 0.00000 0.00041 0.00041 2.08773 A6 2.02272 0.00011 0.00000 0.00011 0.00011 2.02283 A7 1.96831 -0.00081 0.00000 -0.00022 -0.00022 1.96809 A8 1.91385 0.00034 0.00000 -0.00038 -0.00038 1.91347 A9 1.90803 0.00026 0.00000 0.00059 0.00059 1.90862 A10 1.90335 0.00018 0.00000 -0.00047 -0.00047 1.90288 A11 1.89817 0.00016 0.00000 0.00021 0.00021 1.89838 A12 1.86947 -0.00010 0.00000 0.00030 0.00030 1.86977 A13 1.95809 -0.00093 0.00000 -0.00045 -0.00045 1.95763 A14 1.91421 0.00004 0.00000 0.00029 0.00029 1.91450 A15 1.89219 0.00038 0.00000 -0.00095 -0.00095 1.89124 A16 1.91836 0.00042 0.00000 0.00039 0.00039 1.91875 A17 1.90481 0.00019 0.00000 0.00007 0.00007 1.90487 A18 1.87408 -0.00005 0.00000 0.00068 0.00068 1.87477 A19 2.18135 -0.00024 0.00000 -0.00003 -0.00003 2.18132 A20 2.01203 0.00026 0.00000 -0.00002 -0.00002 2.01201 A21 2.08980 -0.00002 0.00000 0.00005 0.00005 2.08985 A22 2.12672 0.00000 0.00000 -0.00030 -0.00030 2.12642 A23 2.12687 -0.00008 0.00000 0.00005 0.00005 2.12692 A24 2.02957 0.00008 0.00000 0.00025 0.00025 2.02983 D1 3.13027 0.00007 0.00000 0.00440 0.00440 3.13467 D2 -0.00978 0.00003 0.00000 0.00160 0.00160 -0.00818 D3 -0.00869 -0.00016 0.00000 0.00427 0.00427 -0.00442 D4 3.13444 -0.00019 0.00000 0.00148 0.00148 3.13592 D5 3.05321 -0.00010 0.00000 0.04699 0.04699 3.10020 D6 0.92860 -0.00002 0.00000 0.04801 0.04801 0.97661 D7 -1.11609 -0.00025 0.00000 0.04753 0.04753 -1.06856 D8 -0.08987 -0.00007 0.00000 0.04970 0.04970 -0.04018 D9 -2.21448 0.00001 0.00000 0.05072 0.05072 -2.16377 D10 2.02402 -0.00021 0.00000 0.05023 0.05023 2.07425 D11 -1.07235 -0.00015 0.00000 0.00287 0.00287 -1.06948 D12 1.06474 -0.00023 0.00000 0.00327 0.00327 1.06801 D13 3.10605 -0.00005 0.00000 0.00371 0.00371 3.10976 D14 1.05818 -0.00013 0.00000 0.00190 0.00190 1.06009 D15 -3.08791 -0.00021 0.00000 0.00231 0.00231 -3.08560 D16 -1.04660 -0.00003 0.00000 0.00274 0.00274 -1.04385 D17 3.09134 -0.00007 0.00000 0.00212 0.00212 3.09346 D18 -1.05475 -0.00015 0.00000 0.00252 0.00252 -1.05223 D19 0.98656 0.00003 0.00000 0.00296 0.00296 0.98952 D20 2.19591 -0.00030 0.00000 -0.02392 -0.02392 2.17199 D21 -0.94752 -0.00023 0.00000 -0.02339 -0.02339 -0.97092 D22 0.06118 0.00000 0.00000 -0.02426 -0.02426 0.03691 D23 -3.08226 0.00007 0.00000 -0.02374 -0.02374 -3.10600 D24 -1.98981 -0.00029 0.00000 -0.02536 -0.02536 -2.01516 D25 1.14994 -0.00022 0.00000 -0.02483 -0.02483 1.12511 D26 0.00198 -0.00015 0.00000 0.00234 0.00234 0.00432 D27 3.13813 -0.00002 0.00000 0.00192 0.00192 3.14005 D28 -3.13769 -0.00023 0.00000 0.00179 0.00179 -3.13590 D29 -0.00154 -0.00009 0.00000 0.00137 0.00137 -0.00017 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.123546 0.001800 NO RMS Displacement 0.027205 0.001200 NO Predicted change in Energy= 5.784095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288932 0.738119 2.582330 2 6 0 0.389426 0.471728 1.297495 3 6 0 0.323494 -0.923663 0.700771 4 6 0 0.413500 -0.919101 -0.843376 5 6 0 -0.726036 -0.159351 -1.477982 6 6 0 -0.588415 0.844755 -2.318221 7 1 0 0.348255 1.742931 2.955407 8 1 0 0.527060 1.275831 0.597338 9 1 0 -1.711862 -0.492244 -1.200218 10 1 0 0.378911 1.200986 -2.622315 11 1 0 -1.435891 1.349578 -2.741645 12 1 0 0.145519 -0.033555 3.317769 13 1 0 -0.602708 -1.405041 0.999972 14 1 0 1.137643 -1.522991 1.096348 15 1 0 1.361225 -0.491317 -1.153093 16 1 0 0.392409 -1.948803 -1.190578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316003 0.000000 3 C 2.510573 1.519059 0.000000 4 C 3.807539 2.553098 1.546775 0.000000 5 C 4.280391 3.057088 2.536267 1.509465 0.000000 6 C 4.979608 3.764136 3.615687 2.508024 1.316499 7 H 1.073477 2.089575 3.492093 4.639118 4.942440 8 H 2.070273 1.075056 2.211314 2.627980 2.817260 9 H 4.452487 3.403414 2.818254 2.196976 1.076951 10 H 5.225960 3.987083 3.944630 2.767776 2.093065 11 H 5.629707 4.518524 4.484785 3.488635 2.092273 12 H 1.075602 2.096738 2.769954 4.262761 4.875927 13 H 2.809272 2.143621 1.085862 2.160265 2.776186 14 H 2.835678 2.139905 1.085594 2.156756 3.458322 15 H 4.076114 2.806640 2.168092 1.084946 2.138320 16 H 4.633043 3.471237 2.152409 1.086868 2.129709 6 7 8 9 10 6 C 0.000000 7 H 5.430950 0.000000 8 H 3.151284 2.410528 0.000000 9 H 2.073555 5.148719 3.371953 0.000000 10 H 1.074752 5.604072 3.223928 3.043143 0.000000 11 H 1.073476 5.982834 3.873942 2.417533 1.824781 12 H 5.751041 1.824366 3.043158 4.906371 6.071504 13 H 4.009013 3.825935 2.936931 2.627595 4.569016 14 H 4.499419 3.839984 2.907787 3.802149 4.671635 15 H 2.635091 4.785158 2.623481 3.073449 2.446925 16 H 3.168211 5.551580 3.689585 2.559221 3.459946 11 12 13 14 15 11 H 0.000000 12 H 6.413301 0.000000 13 H 4.720362 2.795175 0.000000 14 H 5.441041 2.852620 1.747003 0.000000 15 H 3.706245 4.655759 3.054114 2.484819 0.000000 16 H 4.077721 4.904521 2.466666 2.442687 1.750508 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 2.612200 0.697063 0.083245 2 6 0 1.364875 0.389756 -0.202422 3 6 0 0.722080 -0.955324 0.089325 4 6 0 -0.772579 -1.002680 -0.305978 5 6 0 -1.595628 0.006874 0.456831 6 6 0 -2.358937 0.928146 -0.092518 7 1 0 3.021957 1.661601 -0.149389 8 1 0 0.732318 1.120119 -0.673789 9 1 0 -1.529799 -0.062357 1.529537 10 1 0 -2.453472 1.024113 -1.158795 11 1 0 -2.925446 1.621608 0.499537 12 1 0 3.279224 0.000201 0.559041 13 1 0 0.815925 -1.182825 1.146932 14 1 0 1.251640 -1.732395 -0.453114 15 1 0 -0.874193 -0.832650 -1.372689 16 1 0 -1.150213 -2.000422 -0.098170 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1674823 1.8747734 1.6047770 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 216.8704838131 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= 9.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004369 0.000650 0.000431 Ang= -0.51 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=4722788. 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) = -231.689395931 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0018 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 0.000308490 0.000185813 0.000233099 2 6 0.000297833 0.000000924 -0.000376071 3 6 -0.000337407 0.000182617 0.000323438 4 6 0.000444283 -0.000113468 -0.000554822 5 6 -0.000251792 -0.000500201 0.000331885 6 6 -0.000015244 0.000022839 -0.000006621 7 1 -0.000016245 -0.000075964 0.000016765 8 1 -0.000128348 0.000046761 0.000104822 9 1 -0.000079785 0.000174735 0.000000900 10 1 0.000028389 0.000148824 0.000182322 11 1 0.000075794 -0.000164863 0.000020141 12 1 -0.000193972 0.000046910 -0.000248904 13 1 -0.000047911 0.000042413 -0.000102895 14 1 -0.000110581 -0.000202203 -0.000089253 15 1 -0.000038984 0.000182074 0.000180322 16 1 0.000065481 0.000022789 -0.000015127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554822 RMS 0.000205181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000734628 RMS 0.000177743 Search for a saddle point. Step number 46 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00213 0.00321 0.00985 0.02235 0.02392 Eigenvalues --- 0.03129 0.03901 0.04483 0.04740 0.05145 Eigenvalues --- 0.05399 0.06149 0.06196 0.08927 0.09277 Eigenvalues --- 0.12920 0.13176 0.15602 0.16024 0.16087 Eigenvalues --- 0.16181 0.16426 0.16662 0.21911 0.22174 Eigenvalues --- 0.22313 0.25071 0.26414 0.28421 0.34008 Eigenvalues --- 0.36109 0.36445 0.36551 0.36695 0.36724 Eigenvalues --- 0.36766 0.36835 0.36884 0.39420 0.51738 Eigenvalues --- 0.58351 0.842021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D10 D9 D5 D7 1 0.41310 0.41184 0.41085 0.40158 0.40032 D6 D11 D14 D17 D13 1 0.39934 -0.03444 -0.03189 -0.03186 -0.02800 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25396 0.00105 0.00003 -0.00213 2 R2 -0.14150 0.00001 -0.00012 0.00321 3 R3 0.30231 0.00004 -0.00022 0.00985 4 R4 -0.27106 -0.00148 -0.00003 0.02235 5 R5 0.00010 -0.00064 -0.00001 0.02392 6 R6 0.21591 0.00424 -0.00003 0.03129 7 R7 0.09462 0.00145 -0.00016 0.03901 8 R8 -0.00004 -0.00199 0.00007 0.04483 9 R9 -0.27054 -0.00150 -0.00008 0.04740 10 R10 -0.02998 0.00010 -0.00001 0.05145 11 R11 0.10407 -0.00021 -0.00008 0.05399 12 R12 0.25393 0.00124 0.00001 0.06149 13 R13 0.00000 0.00059 -0.00034 0.06196 14 R14 -0.00001 -0.00008 -0.00009 0.08927 15 R15 -0.26284 -0.00011 0.00008 0.09277 16 A1 0.19566 -0.00138 -0.00011 0.12920 17 A2 -0.20951 0.00130 -0.00027 0.13176 18 A3 0.01367 0.00007 -0.00015 0.15602 19 A4 0.01872 -0.00344 -0.00001 0.16024 20 A5 -0.06122 0.00374 -0.00007 0.16087 21 A6 0.04243 -0.00031 -0.00016 0.16181 22 A7 0.02029 0.00331 -0.00002 0.16426 23 A8 0.14284 0.00039 0.00029 0.16662 24 A9 0.01333 -0.00324 -0.00014 0.21911 25 A10 -0.17880 -0.00021 0.00024 0.22174 26 A11 -0.01253 -0.00093 -0.00004 0.22313 27 A12 0.01309 0.00056 0.00024 0.25071 28 A13 0.03104 0.00590 0.00014 0.26414 29 A14 -0.12688 0.00146 -0.00011 0.28421 30 A15 -0.11709 -0.00689 0.00001 0.34008 31 A16 0.22502 0.00323 0.00007 0.36109 32 A17 -0.10096 -0.00443 0.00004 0.36445 33 A18 0.08636 0.00030 -0.00003 0.36551 34 A19 0.01847 0.00043 -0.00003 0.36695 35 A20 0.04274 0.00157 0.00000 0.36724 36 A21 -0.06129 -0.00200 0.00002 0.36766 37 A22 -0.06079 0.00002 0.00002 0.36835 38 A23 -0.00585 -0.00043 0.00001 0.36884 39 A24 0.06707 0.00038 -0.00007 0.39420 40 D1 0.03735 0.01454 -0.00118 0.51738 41 D2 -0.03929 0.00262 0.00019 0.58351 42 D3 0.12825 0.01519 -0.00027 0.84202 43 D4 0.05161 0.00327 0.000001000.00000 44 D5 -0.05103 0.40158 0.000001000.00000 45 D6 0.06202 0.39934 0.000001000.00000 46 D7 -0.04412 0.40032 0.000001000.00000 47 D8 0.02310 0.41310 0.000001000.00000 48 D9 0.13615 0.41085 0.000001000.00000 49 D10 0.03001 0.41184 0.000001000.00000 50 D11 -0.17637 -0.03444 0.000001000.00000 51 D12 0.04223 -0.02524 0.000001000.00000 52 D13 0.00853 -0.02800 0.000001000.00000 53 D14 -0.10781 -0.03189 0.000001000.00000 54 D15 0.11080 -0.02269 0.000001000.00000 55 D16 0.07709 -0.02544 0.000001000.00000 56 D17 -0.19779 -0.03186 0.000001000.00000 57 D18 0.02082 -0.02266 0.000001000.00000 58 D19 -0.01289 -0.02541 0.000001000.00000 59 D20 0.10840 -0.01440 0.000001000.00000 60 D21 0.03446 -0.01224 0.000001000.00000 61 D22 0.08932 -0.02262 0.000001000.00000 62 D23 0.01539 -0.02047 0.000001000.00000 63 D24 -0.08648 -0.02225 0.000001000.00000 64 D25 -0.16041 -0.02009 0.000001000.00000 65 D26 -0.07909 -0.00041 0.000001000.00000 66 D27 0.01296 -0.00663 0.000001000.00000 67 D28 -0.00217 -0.00266 0.000001000.00000 68 D29 0.08988 -0.00888 0.000001000.00000 RFO step: Lambda0=4.140963182D-07 Lambda=-1.79309813D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01022421 RMS(Int)= 0.00005157 Iteration 2 RMS(Cart)= 0.00007188 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48689 0.00003 0.00000 -0.00020 -0.00020 2.48669 R2 2.02858 -0.00007 0.00000 0.00015 0.00015 2.02873 R3 2.03259 -0.00018 0.00000 -0.00027 -0.00027 2.03232 R4 2.87061 0.00009 0.00000 0.00159 0.00159 2.87220 R5 2.03156 -0.00005 0.00000 -0.00013 -0.00013 2.03143 R6 2.92298 -0.00013 0.00000 -0.00028 -0.00028 2.92270 R7 2.05198 -0.00001 0.00000 -0.00008 -0.00008 2.05190 R8 2.05147 0.00000 0.00000 0.00012 0.00012 2.05159 R9 2.85248 -0.00020 0.00000 0.00072 0.00072 2.85319 R10 2.05025 -0.00001 0.00000 -0.00004 -0.00004 2.05021 R11 2.05388 -0.00002 0.00000 0.00001 0.00001 2.05389 R12 2.48782 -0.00011 0.00000 -0.00020 -0.00020 2.48762 R13 2.03514 0.00002 0.00000 0.00000 0.00000 2.03514 R14 2.03099 0.00002 0.00000 0.00004 0.00004 2.03103 R15 2.02858 -0.00015 0.00000 0.00019 0.00019 2.02876 A1 2.12300 0.00016 0.00000 0.00025 0.00025 2.12325 A2 2.13236 -0.00023 0.00000 -0.00005 -0.00005 2.13231 A3 2.02782 0.00007 0.00000 -0.00020 -0.00020 2.02762 A4 2.17263 -0.00006 0.00000 0.00020 0.00020 2.17282 A5 2.08773 -0.00008 0.00000 -0.00096 -0.00096 2.08678 A6 2.02283 0.00014 0.00000 0.00076 0.00076 2.02358 A7 1.96809 -0.00046 0.00000 0.00186 0.00185 1.96994 A8 1.91347 0.00029 0.00000 0.00019 0.00020 1.91366 A9 1.90862 0.00014 0.00000 0.00022 0.00022 1.90884 A10 1.90288 0.00004 0.00000 -0.00116 -0.00116 1.90172 A11 1.89838 0.00006 0.00000 -0.00066 -0.00066 1.89772 A12 1.86977 -0.00007 0.00000 -0.00058 -0.00058 1.86919 A13 1.95763 -0.00073 0.00000 -0.00024 -0.00024 1.95739 A14 1.91450 -0.00004 0.00000 -0.00058 -0.00058 1.91391 A15 1.89124 0.00036 0.00000 0.00070 0.00070 1.89194 A16 1.91875 0.00040 0.00000 0.00040 0.00040 1.91915 A17 1.90487 0.00008 0.00000 -0.00036 -0.00036 1.90451 A18 1.87477 -0.00004 0.00000 0.00010 0.00010 1.87487 A19 2.18132 -0.00021 0.00000 0.00010 0.00010 2.18142 A20 2.01201 0.00026 0.00000 -0.00011 -0.00011 2.01190 A21 2.08985 -0.00005 0.00000 0.00001 0.00001 2.08986 A22 2.12642 0.00002 0.00000 0.00014 0.00014 2.12656 A23 2.12692 -0.00008 0.00000 0.00003 0.00003 2.12696 A24 2.02983 0.00005 0.00000 -0.00017 -0.00017 2.02965 D1 3.13467 0.00001 0.00000 -0.00060 -0.00060 3.13407 D2 -0.00818 0.00000 0.00000 -0.00079 -0.00079 -0.00897 D3 -0.00442 -0.00018 0.00000 -0.00008 -0.00008 -0.00449 D4 3.13592 -0.00020 0.00000 -0.00027 -0.00027 3.13565 D5 3.10020 0.00002 0.00000 -0.00738 -0.00738 3.09282 D6 0.97661 0.00006 0.00000 -0.00730 -0.00730 0.96931 D7 -1.06856 -0.00011 0.00000 -0.00684 -0.00684 -1.07540 D8 -0.04018 0.00003 0.00000 -0.00720 -0.00720 -0.04737 D9 -2.16377 0.00008 0.00000 -0.00711 -0.00711 -2.17088 D10 2.07425 -0.00010 0.00000 -0.00665 -0.00665 2.06760 D11 -1.06948 -0.00024 0.00000 -0.00600 -0.00600 -1.07548 D12 1.06801 -0.00026 0.00000 -0.00606 -0.00606 1.06195 D13 3.10976 -0.00012 0.00000 -0.00586 -0.00586 3.10390 D14 1.06009 -0.00014 0.00000 -0.00533 -0.00533 1.05476 D15 -3.08560 -0.00016 0.00000 -0.00539 -0.00539 -3.09100 D16 -1.04385 -0.00003 0.00000 -0.00520 -0.00520 -1.04905 D17 3.09346 -0.00017 0.00000 -0.00702 -0.00702 3.08644 D18 -1.05223 -0.00018 0.00000 -0.00709 -0.00709 -1.05932 D19 0.98952 -0.00005 0.00000 -0.00689 -0.00689 0.98263 D20 2.17199 -0.00023 0.00000 -0.01700 -0.01700 2.15499 D21 -0.97092 -0.00016 0.00000 -0.01645 -0.01645 -0.98737 D22 0.03691 0.00004 0.00000 -0.01638 -0.01638 0.02053 D23 -3.10600 0.00011 0.00000 -0.01583 -0.01583 -3.12182 D24 -2.01516 -0.00020 0.00000 -0.01652 -0.01652 -2.03168 D25 1.12511 -0.00012 0.00000 -0.01597 -0.01597 1.10914 D26 0.00432 -0.00016 0.00000 0.00058 0.00058 0.00490 D27 3.14005 -0.00004 0.00000 0.00138 0.00138 3.14142 D28 -3.13590 -0.00024 0.00000 0.00000 0.00000 -3.13590 D29 -0.00017 -0.00012 0.00000 0.00080 0.00080 0.00063 Item Value Threshold Converged? Maximum Force 0.000735 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.036802 0.001800 NO RMS Displacement 0.010239 0.001200 NO Predicted change in Energy=-8.776923D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288287 0.741893 2.579359 2 6 0 0.395737 0.473231 1.295668 3 6 0 0.323500 -0.923003 0.699499 4 6 0 0.413639 -0.922711 -0.844499 5 6 0 -0.727237 -0.165979 -1.481202 6 6 0 -0.591256 0.847667 -2.310007 7 1 0 0.353057 1.746607 2.952020 8 1 0 0.544083 1.276080 0.596364 9 1 0 -1.712452 -0.509706 -1.214696 10 1 0 0.375430 1.214957 -2.602840 11 1 0 -1.439548 1.350414 -2.734517 12 1 0 0.133908 -0.027725 3.314522 13 1 0 -0.604915 -1.400060 0.998613 14 1 0 1.134452 -1.526182 1.095958 15 1 0 1.360952 -0.494442 -1.154731 16 1 0 0.393828 -1.953179 -1.189509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315897 0.000000 3 C 2.511372 1.519903 0.000000 4 C 3.809123 2.555248 1.546627 0.000000 5 C 4.282951 3.062787 2.536255 1.509845 0.000000 6 C 4.968972 3.757027 3.609595 2.508339 1.316392 7 H 1.073556 2.089691 3.493070 4.641388 4.947572 8 H 2.069555 1.074989 2.212523 2.632068 2.830560 9 H 4.468144 3.422361 2.824899 2.197244 1.076950 10 H 5.204475 3.968493 3.934337 2.768184 2.093067 11 H 5.620764 4.514434 4.479869 3.489064 2.092280 12 H 1.075458 2.096492 2.770525 4.263414 4.874387 13 H 2.807941 2.144473 1.085821 2.159253 2.772616 14 H 2.839126 2.140850 1.085656 2.156183 3.458004 15 H 4.077078 2.805796 2.167520 1.084925 2.138926 16 H 4.634535 3.473265 2.152802 1.086871 2.129778 6 7 8 9 10 6 C 0.000000 7 H 5.421138 0.000000 8 H 3.149527 2.409772 0.000000 9 H 2.073462 5.169023 3.400136 0.000000 10 H 1.074772 5.580288 3.204229 3.043132 0.000000 11 H 1.073575 5.975542 3.877510 2.417515 1.824783 12 H 5.738248 1.824195 3.042455 4.914790 6.051261 13 H 3.999928 3.825575 2.940022 2.630229 4.557395 14 H 4.495979 3.842746 2.907027 3.804893 4.665947 15 H 2.635723 4.785766 2.620755 3.074027 2.447512 16 H 3.173428 5.553588 3.693241 2.553559 3.469139 11 12 13 14 15 11 H 0.000000 12 H 6.400461 0.000000 13 H 4.711473 2.791522 0.000000 14 H 5.438090 2.858056 1.746648 0.000000 15 H 3.707023 4.658077 3.053141 2.486241 0.000000 16 H 4.081917 4.905224 2.468056 2.440125 1.750558 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 2.610509 0.696490 0.088277 2 6 0 1.365573 0.387962 -0.205883 3 6 0 0.719321 -0.955901 0.088216 4 6 0 -0.774740 -1.004082 -0.308665 5 6 0 -1.599779 0.002579 0.456564 6 6 0 -2.349458 0.936138 -0.090552 7 1 0 3.022925 1.659381 -0.146834 8 1 0 0.737932 1.116516 -0.686379 9 1 0 -1.547097 -0.079897 1.529058 10 1 0 -2.430808 1.045608 -1.156635 11 1 0 -2.917076 1.627446 0.503136 12 1 0 3.273205 0.002220 0.573489 13 1 0 0.810680 -1.181095 1.146492 14 1 0 1.248569 -1.735604 -0.450866 15 1 0 -0.874896 -0.831029 -1.375006 16 1 0 -1.151996 -2.002661 -0.104201 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1334929 1.8785355 1.6065454 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 216.8587116191 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= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001161 0.000472 0.000741 Ang= -0.17 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=4722818. 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) = -231.689408748 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0018 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 0.000339031 0.000162355 0.000373811 2 6 0.000202498 -0.000345770 -0.000803669 3 6 -0.000451220 0.000146922 0.000603598 4 6 0.000346290 0.000287105 -0.000754117 5 6 -0.000045672 -0.000655440 0.000492466 6 6 -0.000039182 0.000185240 -0.000104420 7 1 -0.000033206 -0.000121101 -0.000045665 8 1 -0.000086843 -0.000011158 -0.000056502 9 1 -0.000064936 0.000207246 0.000064576 10 1 0.000019575 0.000102422 0.000159958 11 1 0.000127972 -0.000207761 0.000039423 12 1 -0.000221950 -0.000026950 -0.000172869 13 1 -0.000066367 0.000102774 0.000055057 14 1 -0.000065493 -0.000078885 -0.000034687 15 1 -0.000050828 0.000212698 0.000097045 16 1 0.000090330 0.000040303 0.000085997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803669 RMS 0.000271209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000922483 RMS 0.000221891 Search for a saddle point. Step number 47 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00214 0.00206 0.00833 0.02234 0.02392 Eigenvalues --- 0.03130 0.03888 0.04483 0.04737 0.05147 Eigenvalues --- 0.05407 0.06119 0.06148 0.08929 0.09290 Eigenvalues --- 0.12928 0.13182 0.15596 0.16024 0.16088 Eigenvalues --- 0.16181 0.16426 0.16642 0.21909 0.22194 Eigenvalues --- 0.22313 0.25051 0.26463 0.28420 0.34008 Eigenvalues --- 0.36107 0.36445 0.36551 0.36695 0.36724 Eigenvalues --- 0.36766 0.36836 0.36884 0.39419 0.51321 Eigenvalues --- 0.58344 0.841891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D10 D9 D5 D7 1 0.41336 0.41268 0.41157 0.40149 0.40081 D6 D11 D17 D14 D13 1 0.39969 -0.03223 -0.03050 -0.02966 -0.02636 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25396 0.00087 -0.00001 -0.00214 2 R2 -0.14150 0.00016 -0.00024 0.00206 3 R3 0.30232 -0.00006 -0.00012 0.00833 4 R4 -0.27110 0.00011 0.00000 0.02234 5 R5 0.00010 -0.00071 0.00000 0.02392 6 R6 0.21592 0.00370 0.00001 0.03130 7 R7 0.09462 0.00141 -0.00009 0.03888 8 R8 -0.00005 -0.00204 0.00000 0.04483 9 R9 -0.27056 -0.00100 -0.00003 0.04737 10 R10 -0.02998 0.00007 -0.00003 0.05147 11 R11 0.10407 -0.00009 0.00004 0.05407 12 R12 0.25394 0.00108 -0.00031 0.06119 13 R13 0.00000 0.00059 -0.00006 0.06148 14 R14 -0.00001 -0.00007 -0.00002 0.08929 15 R15 -0.26284 0.00009 -0.00009 0.09290 16 A1 0.19564 -0.00139 0.00004 0.12928 17 A2 -0.20952 0.00138 0.00002 0.13182 18 A3 0.01366 0.00001 -0.00008 0.15596 19 A4 0.01871 -0.00302 -0.00001 0.16024 20 A5 -0.06120 0.00327 0.00003 0.16088 21 A6 0.04240 -0.00026 0.00002 0.16181 22 A7 0.02028 0.00405 -0.00007 0.16426 23 A8 0.14297 0.00045 0.00018 0.16642 24 A9 0.01337 -0.00288 -0.00002 0.21909 25 A10 -0.17886 -0.00100 -0.00022 0.22194 26 A11 -0.01265 -0.00106 -0.00003 0.22313 27 A12 0.01295 0.00025 0.00024 0.25051 28 A13 0.03104 0.00598 -0.00048 0.26463 29 A14 -0.12683 0.00100 -0.00013 0.28420 30 A15 -0.11711 -0.00562 -0.00001 0.34008 31 A16 0.22505 0.00289 0.00012 0.36107 32 A17 -0.10094 -0.00469 0.00001 0.36445 33 A18 0.08639 0.00003 0.00003 0.36551 34 A19 0.01848 0.00033 0.00004 0.36695 35 A20 0.04275 0.00149 0.00001 0.36724 36 A21 -0.06128 -0.00181 -0.00001 0.36766 37 A22 -0.06081 0.00008 -0.00003 0.36836 38 A23 -0.00587 -0.00047 0.00006 0.36884 39 A24 0.06705 0.00037 -0.00008 0.39419 40 D1 0.03734 0.01533 -0.00163 0.51321 41 D2 -0.03924 0.00305 0.00021 0.58344 42 D3 0.12822 0.01642 -0.00018 0.84189 43 D4 0.05164 0.00414 0.000001000.00000 44 D5 -0.05077 0.40149 0.000001000.00000 45 D6 0.06215 0.39969 0.000001000.00000 46 D7 -0.04394 0.40081 0.000001000.00000 47 D8 0.02339 0.41336 0.000001000.00000 48 D9 0.13631 0.41157 0.000001000.00000 49 D10 0.03022 0.41268 0.000001000.00000 50 D11 -0.17615 -0.03223 0.000001000.00000 51 D12 0.04245 -0.02375 0.000001000.00000 52 D13 0.00874 -0.02636 0.000001000.00000 53 D14 -0.10775 -0.02966 0.000001000.00000 54 D15 0.11085 -0.02118 0.000001000.00000 55 D16 0.07714 -0.02379 0.000001000.00000 56 D17 -0.19753 -0.03050 0.000001000.00000 57 D18 0.02107 -0.02201 0.000001000.00000 58 D19 -0.01264 -0.02463 0.000001000.00000 59 D20 0.10885 -0.00708 0.000001000.00000 60 D21 0.03491 -0.00554 0.000001000.00000 61 D22 0.08979 -0.01451 0.000001000.00000 62 D23 0.01586 -0.01298 0.000001000.00000 63 D24 -0.08600 -0.01346 0.000001000.00000 64 D25 -0.15994 -0.01193 0.000001000.00000 65 D26 -0.07912 -0.00124 0.000001000.00000 66 D27 0.01291 -0.00707 0.000001000.00000 67 D28 -0.00216 -0.00284 0.000001000.00000 68 D29 0.08987 -0.00867 0.000001000.00000 RFO step: Lambda0=3.418778041D-08 Lambda=-3.74418669D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02501600 RMS(Int)= 0.00034427 Iteration 2 RMS(Cart)= 0.00047538 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48669 0.00015 0.00000 0.00049 0.00049 2.48718 R2 2.02873 -0.00013 0.00000 -0.00044 -0.00044 2.02829 R3 2.03232 -0.00007 0.00000 0.00030 0.00030 2.03262 R4 2.87220 -0.00058 0.00000 -0.00426 -0.00426 2.86794 R5 2.03143 0.00002 0.00000 0.00015 0.00015 2.03158 R6 2.92270 -0.00006 0.00000 0.00163 0.00163 2.92433 R7 2.05190 0.00003 0.00000 0.00011 0.00011 2.05201 R8 2.05159 -0.00002 0.00000 0.00012 0.00012 2.05171 R9 2.85319 -0.00046 0.00000 -0.00179 -0.00179 2.85140 R10 2.05021 0.00001 0.00000 0.00002 0.00002 2.05023 R11 2.05389 -0.00007 0.00000 -0.00044 -0.00044 2.05345 R12 2.48762 0.00001 0.00000 0.00043 0.00043 2.48805 R13 2.03514 0.00001 0.00000 -0.00001 -0.00001 2.03513 R14 2.03103 0.00001 0.00000 -0.00002 -0.00002 2.03100 R15 2.02876 -0.00021 0.00000 -0.00058 -0.00058 2.02818 A1 2.12325 0.00010 0.00000 0.00014 0.00014 2.12339 A2 2.13231 -0.00019 0.00000 -0.00031 -0.00031 2.13199 A3 2.02762 0.00009 0.00000 0.00018 0.00018 2.02780 A4 2.17282 -0.00017 0.00000 -0.00115 -0.00115 2.17167 A5 2.08678 0.00014 0.00000 0.00102 0.00102 2.08780 A6 2.02358 0.00004 0.00000 0.00013 0.00013 2.02371 A7 1.96994 -0.00092 0.00000 -0.00213 -0.00213 1.96781 A8 1.91366 0.00031 0.00000 -0.00046 -0.00046 1.91320 A9 1.90884 0.00023 0.00000 -0.00046 -0.00046 1.90838 A10 1.90172 0.00031 0.00000 0.00181 0.00181 1.90353 A11 1.89772 0.00023 0.00000 0.00059 0.00059 1.89831 A12 1.86919 -0.00012 0.00000 0.00081 0.00081 1.87001 A13 1.95739 -0.00078 0.00000 -0.00110 -0.00110 1.95630 A14 1.91391 0.00010 0.00000 0.00125 0.00125 1.91516 A15 1.89194 0.00023 0.00000 -0.00324 -0.00324 1.88871 A16 1.91915 0.00031 0.00000 0.00080 0.00080 1.91995 A17 1.90451 0.00020 0.00000 0.00124 0.00124 1.90575 A18 1.87487 -0.00004 0.00000 0.00109 0.00109 1.87595 A19 2.18142 -0.00022 0.00000 0.00038 0.00038 2.18180 A20 2.01190 0.00025 0.00000 -0.00001 -0.00001 2.01189 A21 2.08986 -0.00003 0.00000 -0.00037 -0.00037 2.08949 A22 2.12656 0.00001 0.00000 -0.00024 -0.00024 2.12633 A23 2.12696 -0.00007 0.00000 0.00015 0.00015 2.12711 A24 2.02965 0.00007 0.00000 0.00008 0.00008 2.02973 D1 3.13407 0.00002 0.00000 -0.00151 -0.00151 3.13256 D2 -0.00897 0.00002 0.00000 -0.00059 -0.00059 -0.00956 D3 -0.00449 -0.00020 0.00000 -0.00303 -0.00303 -0.00752 D4 3.13565 -0.00020 0.00000 -0.00211 -0.00211 3.13354 D5 3.09282 0.00004 0.00000 0.00001 0.00001 3.09283 D6 0.96931 0.00004 0.00000 -0.00053 -0.00053 0.96878 D7 -1.07540 -0.00012 0.00000 -0.00098 -0.00098 -1.07638 D8 -0.04737 0.00004 0.00000 -0.00088 -0.00088 -0.04826 D9 -2.17088 0.00005 0.00000 -0.00142 -0.00142 -2.17230 D10 2.06760 -0.00012 0.00000 -0.00187 -0.00187 2.06573 D11 -1.07548 -0.00018 0.00000 -0.01656 -0.01655 -1.09203 D12 1.06195 -0.00025 0.00000 -0.01540 -0.01540 1.04655 D13 3.10390 -0.00010 0.00000 -0.01526 -0.01526 3.08864 D14 1.05476 -0.00018 0.00000 -0.01728 -0.01728 1.03748 D15 -3.09100 -0.00024 0.00000 -0.01613 -0.01613 -3.10713 D16 -1.04905 -0.00010 0.00000 -0.01598 -0.01599 -1.06504 D17 3.08644 -0.00003 0.00000 -0.01499 -0.01499 3.07145 D18 -1.05932 -0.00009 0.00000 -0.01384 -0.01384 -1.07316 D19 0.98263 0.00005 0.00000 -0.01369 -0.01369 0.96893 D20 2.15499 -0.00013 0.00000 -0.04191 -0.04191 2.11308 D21 -0.98737 -0.00004 0.00000 -0.03909 -0.03908 -1.02645 D22 0.02053 0.00006 0.00000 -0.04331 -0.04331 -0.02278 D23 -3.12182 0.00014 0.00000 -0.04049 -0.04049 3.12087 D24 -2.03168 -0.00019 0.00000 -0.04583 -0.04583 -2.07751 D25 1.10914 -0.00011 0.00000 -0.04300 -0.04301 1.06614 D26 0.00490 -0.00012 0.00000 0.00458 0.00458 0.00948 D27 3.14142 -0.00005 0.00000 0.00334 0.00334 -3.13842 D28 -3.13590 -0.00021 0.00000 0.00165 0.00165 -3.13425 D29 0.00063 -0.00013 0.00000 0.00040 0.00040 0.00103 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.102421 0.001800 NO RMS Displacement 0.025055 0.001200 NO Predicted change in Energy=-1.895374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292719 0.749560 2.568389 2 6 0 0.402914 0.473670 1.286200 3 6 0 0.317698 -0.923033 0.698647 4 6 0 0.414874 -0.929446 -0.845774 5 6 0 -0.727093 -0.182025 -1.489237 6 6 0 -0.595535 0.857394 -2.286602 7 1 0 0.368319 1.754800 2.936900 8 1 0 0.564166 1.270787 0.583085 9 1 0 -1.710195 -0.553825 -1.254545 10 1 0 0.369097 1.252276 -2.548641 11 1 0 -1.444977 1.353807 -2.715469 12 1 0 0.123774 -0.014892 3.305967 13 1 0 -0.617239 -1.387716 0.997133 14 1 0 1.120896 -1.532322 1.101674 15 1 0 1.361424 -0.498745 -1.155006 16 1 0 0.400623 -1.962428 -1.182720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316157 0.000000 3 C 2.508811 1.517650 0.000000 4 C 3.806638 2.552291 1.547488 0.000000 5 C 4.286281 3.067556 2.535255 1.508897 0.000000 6 C 4.936757 3.729485 3.593832 2.507929 1.316621 7 H 1.073322 2.089809 3.490434 4.638530 4.953979 8 H 2.070458 1.075067 2.210645 2.627727 2.841220 9 H 4.508360 3.460688 2.839652 2.196384 1.076943 10 H 5.142233 3.913231 3.908899 2.767988 2.093128 11 H 5.594985 4.494741 4.466230 3.488273 2.092315 12 H 1.075617 2.096681 2.767751 4.261233 4.872976 13 H 2.804429 2.142202 1.085878 2.161382 2.765464 14 H 2.836215 2.138586 1.085720 2.157424 3.457048 15 H 4.069898 2.797109 2.169197 1.084936 2.138674 16 H 4.630048 3.468449 2.150990 1.086640 2.129678 6 7 8 9 10 6 C 0.000000 7 H 5.386959 0.000000 8 H 3.122644 2.411031 0.000000 9 H 2.073439 5.217105 3.446565 0.000000 10 H 1.074761 5.508511 3.137849 3.043048 0.000000 11 H 1.073268 5.949631 3.863160 2.417374 1.824556 12 H 5.705710 1.824232 3.043190 4.944913 5.995193 13 H 3.977927 3.822228 2.938502 2.638177 4.529340 14 H 4.487459 3.839218 2.904532 3.811076 4.652309 15 H 2.636155 4.775816 2.605345 3.073725 2.448062 16 H 3.187833 5.548882 3.687613 2.538675 3.493000 11 12 13 14 15 11 H 0.000000 12 H 6.371186 0.000000 13 H 4.688764 2.786478 0.000000 14 H 5.429919 2.855828 1.747270 0.000000 15 H 3.707139 4.654694 3.055664 2.493740 0.000000 16 H 4.093039 4.900801 2.473478 2.433565 1.751078 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 2.603178 0.695602 0.095428 2 6 0 1.360280 0.385073 -0.206309 3 6 0 0.715160 -0.956513 0.089037 4 6 0 -0.776781 -1.005785 -0.318888 5 6 0 -1.609173 -0.011796 0.453044 6 6 0 -2.323482 0.954504 -0.085025 7 1 0 3.017170 1.657024 -0.141844 8 1 0 0.735032 1.110315 -0.695040 9 1 0 -1.592468 -0.130965 1.523243 10 1 0 -2.369811 1.100199 -1.148856 11 1 0 -2.896203 1.636736 0.513685 12 1 0 3.261831 0.004347 0.590700 13 1 0 0.800519 -1.176662 1.148933 14 1 0 1.248964 -1.737344 -0.444015 15 1 0 -0.871594 -0.821552 -1.383855 16 1 0 -1.148525 -2.008606 -0.126681 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0680685 1.8933050 1.6147740 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 217.0168335769 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= 9.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003741 0.001165 0.001260 Ang= -0.47 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=4722818. 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) = -231.689419987 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0018 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 0.000237652 0.000183746 0.000017431 2 6 0.000222828 0.000531807 0.000235996 3 6 -0.000331355 -0.000129169 -0.000028081 4 6 0.000266475 -0.000529078 -0.000268446 5 6 -0.000281065 -0.000207950 0.000210920 6 6 0.000134142 -0.000279574 -0.000024578 7 1 -0.000048274 0.000036239 0.000034465 8 1 -0.000078514 0.000034666 0.000168976 9 1 -0.000069022 0.000304035 0.000196213 10 1 0.000032404 0.000112443 0.000148907 11 1 -0.000043992 -0.000090364 -0.000023022 12 1 -0.000099868 0.000050426 -0.000245600 13 1 0.000045466 -0.000091263 -0.000219773 14 1 -0.000109201 -0.000156112 -0.000164721 15 1 -0.000033490 0.000176328 0.000343613 16 1 0.000155815 0.000053820 -0.000382300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531807 RMS 0.000205851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000865111 RMS 0.000209328 Search for a saddle point. Step number 48 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00241 0.00259 0.00824 0.02235 0.02392 Eigenvalues --- 0.03130 0.03884 0.04489 0.04745 0.05148 Eigenvalues --- 0.05411 0.06112 0.06153 0.08926 0.09283 Eigenvalues --- 0.12920 0.13188 0.15594 0.16024 0.16088 Eigenvalues --- 0.16182 0.16426 0.16640 0.21909 0.22214 Eigenvalues --- 0.22313 0.25051 0.26506 0.28422 0.34008 Eigenvalues --- 0.36107 0.36445 0.36551 0.36695 0.36724 Eigenvalues --- 0.36766 0.36836 0.36884 0.39420 0.51310 Eigenvalues --- 0.58344 0.841891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D9 D8 D7 D6 1 0.41364 0.41226 0.41186 0.39836 0.39698 D5 D17 D19 D20 D18 1 0.39657 -0.03634 -0.03426 -0.03420 -0.03409 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25395 -0.00055 0.00001 -0.00241 2 R2 -0.14149 0.00148 0.00002 0.00259 3 R3 0.30231 -0.00117 -0.00012 0.00824 4 R4 -0.27099 0.01402 -0.00004 0.02235 5 R5 0.00010 -0.00166 0.00003 0.02392 6 R6 0.21587 0.00106 -0.00008 0.03130 7 R7 0.09462 0.00087 -0.00003 0.03884 8 R8 -0.00005 -0.00235 0.00016 0.04489 9 R9 -0.27051 0.00225 -0.00020 0.04745 10 R10 -0.02998 -0.00037 0.00006 0.05148 11 R11 0.10408 0.00059 -0.00013 0.05411 12 R12 0.25392 -0.00037 -0.00014 0.06112 13 R13 0.00000 0.00046 -0.00005 0.06153 14 R14 -0.00001 0.00011 -0.00008 0.08926 15 R15 -0.26283 0.00180 0.00030 0.09283 16 A1 0.19567 -0.00078 -0.00022 0.12920 17 A2 -0.20948 0.00109 -0.00048 0.13188 18 A3 0.01370 -0.00031 -0.00012 0.15594 19 A4 0.01876 0.00050 -0.00002 0.16024 20 A5 -0.06121 -0.00137 -0.00012 0.16088 21 A6 0.04242 0.00087 -0.00016 0.16182 22 A7 0.02030 0.01100 -0.00003 0.16426 23 A8 0.14284 0.00298 0.00025 0.16640 24 A9 0.01333 -0.00075 -0.00006 0.21909 25 A10 -0.17881 -0.00781 0.00068 0.22214 26 A11 -0.01249 -0.00392 -0.00012 0.22313 27 A12 0.01314 -0.00221 0.00036 0.25051 28 A13 0.03100 0.00331 0.00086 0.26506 29 A14 -0.12689 -0.00388 -0.00027 0.28422 30 A15 -0.11719 0.00556 0.00003 0.34008 31 A16 0.22491 0.00215 0.00014 0.36107 32 A17 -0.10132 -0.00629 0.00004 0.36445 33 A18 0.08613 -0.00100 -0.00001 0.36551 34 A19 0.01852 -0.00111 -0.00009 0.36695 35 A20 0.04281 0.00202 -0.00007 0.36724 36 A21 -0.06121 -0.00092 0.00000 0.36766 37 A22 -0.06077 0.00086 0.00004 0.36836 38 A23 -0.00584 -0.00102 -0.00005 0.36884 39 A24 0.06708 0.00015 0.00006 0.39420 40 D1 0.03741 0.01975 -0.00086 0.51310 41 D2 -0.03925 0.00394 0.00013 0.58344 42 D3 0.12833 0.02211 -0.00038 0.84189 43 D4 0.05167 0.00630 0.000001000.00000 44 D5 -0.05055 0.39657 0.000001000.00000 45 D6 0.06252 0.39698 0.000001000.00000 46 D7 -0.04361 0.39836 0.000001000.00000 47 D8 0.02359 0.41186 0.000001000.00000 48 D9 0.13666 0.41226 0.000001000.00000 49 D10 0.03053 0.41364 0.000001000.00000 50 D11 -0.17615 -0.03283 0.000001000.00000 51 D12 0.04236 -0.03058 0.000001000.00000 52 D13 0.00860 -0.03075 0.000001000.00000 53 D14 -0.10756 -0.02721 0.000001000.00000 54 D15 0.11095 -0.02496 0.000001000.00000 55 D16 0.07718 -0.02513 0.000001000.00000 56 D17 -0.19759 -0.03634 0.000001000.00000 57 D18 0.02092 -0.03409 0.000001000.00000 58 D19 -0.01284 -0.03426 0.000001000.00000 59 D20 0.10995 -0.03420 0.000001000.00000 60 D21 0.03600 -0.03046 0.000001000.00000 61 D22 0.09105 -0.03304 0.000001000.00000 62 D23 0.01709 -0.02930 0.000001000.00000 63 D24 -0.08480 -0.02934 0.000001000.00000 64 D25 -0.15875 -0.02560 0.000001000.00000 65 D26 -0.07929 -0.00067 0.000001000.00000 66 D27 0.01278 -0.00411 0.000001000.00000 67 D28 -0.00217 -0.00456 0.000001000.00000 68 D29 0.08990 -0.00800 0.000001000.00000 RFO step: Lambda0=1.988631565D-08 Lambda=-1.57054404D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00312504 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48718 -0.00014 0.00000 -0.00027 -0.00027 2.48690 R2 2.02829 0.00004 0.00000 0.00033 0.00033 2.02862 R3 2.03262 -0.00019 0.00000 -0.00033 -0.00033 2.03229 R4 2.86794 0.00087 0.00000 0.00365 0.00365 2.87159 R5 2.03158 -0.00010 0.00000 -0.00021 -0.00021 2.03137 R6 2.92433 -0.00019 0.00000 -0.00064 -0.00064 2.92369 R7 2.05201 -0.00006 0.00000 -0.00016 -0.00016 2.05186 R8 2.05171 -0.00005 0.00000 -0.00012 -0.00012 2.05160 R9 2.85140 -0.00012 0.00000 0.00068 0.00068 2.85209 R10 2.05023 -0.00006 0.00000 -0.00008 -0.00008 2.05015 R11 2.05345 0.00007 0.00000 0.00019 0.00019 2.05365 R12 2.48805 -0.00025 0.00000 -0.00037 -0.00037 2.48768 R13 2.03513 0.00000 0.00000 -0.00002 -0.00002 2.03511 R14 2.03100 0.00003 0.00000 0.00005 0.00005 2.03106 R15 2.02818 0.00000 0.00000 0.00040 0.00040 2.02858 A1 2.12339 0.00013 0.00000 0.00031 0.00031 2.12370 A2 2.13199 -0.00021 0.00000 -0.00032 -0.00032 2.13167 A3 2.02780 0.00008 0.00000 0.00002 0.00002 2.02781 A4 2.17167 0.00019 0.00000 0.00103 0.00103 2.17270 A5 2.08780 -0.00025 0.00000 -0.00114 -0.00114 2.08666 A6 2.02371 0.00006 0.00000 0.00011 0.00011 2.02382 A7 1.96781 -0.00021 0.00000 0.00135 0.00135 1.96916 A8 1.91320 0.00028 0.00000 0.00138 0.00138 1.91458 A9 1.90838 0.00014 0.00000 0.00004 0.00004 1.90842 A10 1.90353 -0.00013 0.00000 -0.00133 -0.00133 1.90220 A11 1.89831 -0.00005 0.00000 -0.00097 -0.00097 1.89734 A12 1.87001 -0.00003 0.00000 -0.00058 -0.00058 1.86942 A13 1.95630 -0.00078 0.00000 -0.00104 -0.00104 1.95526 A14 1.91516 -0.00010 0.00000 -0.00158 -0.00158 1.91359 A15 1.88871 0.00057 0.00000 0.00359 0.00359 1.89230 A16 1.91995 0.00041 0.00000 -0.00009 -0.00009 1.91985 A17 1.90575 0.00003 0.00000 -0.00053 -0.00053 1.90522 A18 1.87595 -0.00010 0.00000 -0.00027 -0.00027 1.87569 A19 2.18180 -0.00026 0.00000 -0.00061 -0.00061 2.18120 A20 2.01189 0.00026 0.00000 0.00056 0.00056 2.01246 A21 2.08949 -0.00001 0.00000 0.00004 0.00004 2.08953 A22 2.12633 0.00002 0.00000 0.00037 0.00037 2.12670 A23 2.12711 -0.00009 0.00000 -0.00032 -0.00032 2.12679 A24 2.02973 0.00006 0.00000 -0.00005 -0.00005 2.02968 D1 3.13256 0.00005 0.00000 0.00026 0.00026 3.13282 D2 -0.00956 0.00003 0.00000 -0.00031 -0.00031 -0.00987 D3 -0.00752 -0.00010 0.00000 -0.00022 -0.00022 -0.00774 D4 3.13354 -0.00013 0.00000 -0.00079 -0.00079 3.13275 D5 3.09283 -0.00002 0.00000 -0.00126 -0.00126 3.09156 D6 0.96878 0.00008 0.00000 -0.00146 -0.00146 0.96732 D7 -1.07638 -0.00012 0.00000 -0.00157 -0.00157 -1.07795 D8 -0.04826 0.00000 0.00000 -0.00072 -0.00072 -0.04897 D9 -2.17230 0.00011 0.00000 -0.00091 -0.00091 -2.17321 D10 2.06573 -0.00010 0.00000 -0.00103 -0.00103 2.06470 D11 -1.09203 -0.00011 0.00000 -0.00260 -0.00260 -1.09464 D12 1.04655 -0.00019 0.00000 -0.00455 -0.00454 1.04200 D13 3.08864 -0.00005 0.00000 -0.00368 -0.00368 3.08495 D14 1.03748 0.00002 0.00000 -0.00089 -0.00089 1.03659 D15 -3.10713 -0.00006 0.00000 -0.00283 -0.00283 -3.10996 D16 -1.06504 0.00008 0.00000 -0.00197 -0.00197 -1.06701 D17 3.07145 -0.00012 0.00000 -0.00286 -0.00286 3.06859 D18 -1.07316 -0.00020 0.00000 -0.00480 -0.00480 -1.07795 D19 0.96893 -0.00005 0.00000 -0.00394 -0.00394 0.96500 D20 2.11308 -0.00016 0.00000 0.00356 0.00356 2.11665 D21 -1.02645 -0.00010 0.00000 0.00453 0.00453 -1.02193 D22 -0.02278 0.00021 0.00000 0.00636 0.00636 -0.01642 D23 3.12087 0.00028 0.00000 0.00732 0.00732 3.12819 D24 -2.07751 0.00008 0.00000 0.00705 0.00705 -2.07046 D25 1.06614 0.00015 0.00000 0.00801 0.00801 1.07415 D26 0.00948 -0.00012 0.00000 -0.00139 -0.00139 0.00809 D27 -3.13842 -0.00003 0.00000 -0.00082 -0.00082 -3.13924 D28 -3.13425 -0.00020 0.00000 -0.00240 -0.00240 -3.13665 D29 0.00103 -0.00010 0.00000 -0.00182 -0.00182 -0.00079 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.008022 0.001800 NO RMS Displacement 0.003126 0.001200 NO Predicted change in Energy=-7.841428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292826 0.750012 2.570356 2 6 0 0.404605 0.474453 1.288381 3 6 0 0.317243 -0.922975 0.697886 4 6 0 0.415281 -0.929286 -0.846140 5 6 0 -0.727749 -0.182222 -1.488979 6 6 0 -0.596314 0.855209 -2.288627 7 1 0 0.369880 1.754991 2.939783 8 1 0 0.568410 1.272280 0.586834 9 1 0 -1.710909 -0.551796 -1.251072 10 1 0 0.368152 1.249445 -2.552359 11 1 0 -1.446228 1.351169 -2.717605 12 1 0 0.120619 -0.014456 3.306906 13 1 0 -0.618186 -1.387745 0.994389 14 1 0 1.119220 -1.534192 1.100258 15 1 0 1.361219 -0.495833 -1.153236 16 1 0 0.403394 -1.961195 -1.186774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316012 0.000000 3 C 2.511100 1.519579 0.000000 4 C 3.808869 2.554756 1.547149 0.000000 5 C 4.288220 3.070371 2.534384 1.509259 0.000000 6 C 4.940785 3.733872 3.593854 2.507691 1.316425 7 H 1.073497 2.090003 3.492903 4.641188 4.956967 8 H 2.069558 1.074955 2.212366 2.631303 2.846859 9 H 4.506991 3.460839 2.837184 2.197078 1.076935 10 H 5.147555 3.918319 3.909744 2.767720 2.093190 11 H 5.598950 4.499127 4.466222 3.488277 2.092134 12 H 1.075440 2.096217 2.769667 4.262809 4.873232 13 H 2.807778 2.144834 1.085796 2.160044 2.762681 14 H 2.839314 2.140261 1.085660 2.156364 3.455903 15 H 4.069242 2.796079 2.167715 1.084891 2.138893 16 H 4.634533 3.472575 2.153432 1.086743 2.129685 6 7 8 9 10 6 C 0.000000 7 H 5.392533 0.000000 8 H 3.130305 2.410144 0.000000 9 H 2.073283 5.216725 3.449703 0.000000 10 H 1.074789 5.515361 3.145658 3.043076 0.000000 11 H 1.073477 5.955449 3.870958 2.417034 1.824727 12 H 5.707916 1.824240 3.042203 4.941497 5.999142 13 H 3.976118 3.825914 2.941062 2.633429 4.528472 14 H 4.487408 3.842406 2.905732 3.808344 4.653423 15 H 2.635596 4.775120 2.604345 3.074195 2.447391 16 H 3.185220 5.553345 3.691650 2.541813 3.489165 11 12 13 14 15 11 H 0.000000 12 H 6.372965 0.000000 13 H 4.686812 2.789174 0.000000 14 H 5.429817 2.859388 1.746779 0.000000 15 H 3.706809 4.654426 3.053825 2.492987 0.000000 16 H 4.091003 4.905397 2.475873 2.434185 1.750954 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 2.605416 0.694580 0.095750 2 6 0 1.362914 0.384655 -0.207603 3 6 0 0.713592 -0.956658 0.089684 4 6 0 -0.777757 -1.005255 -0.319198 5 6 0 -1.609268 -0.010592 0.453523 6 6 0 -2.325246 0.954047 -0.084828 7 1 0 3.021211 1.655079 -0.142898 8 1 0 0.740258 1.110211 -0.698924 9 1 0 -1.589567 -0.127218 1.523943 10 1 0 -2.373051 1.098826 -1.148748 11 1 0 -2.897856 1.636495 0.514117 12 1 0 3.261911 0.003846 0.594220 13 1 0 0.796624 -1.176512 1.149742 14 1 0 1.246031 -1.739567 -0.441559 15 1 0 -0.870234 -0.818459 -1.383878 16 1 0 -1.153231 -2.007366 -0.129983 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0707061 1.8905323 1.6131877 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 216.9571424783 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= 9.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000130 0.000010 0.000238 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722818. 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) = -231.689428710 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0018 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 0.000179822 0.000056852 0.000181533 2 6 0.000046083 -0.000219158 -0.000524495 3 6 -0.000236694 -0.000019813 0.000395827 4 6 0.000180693 0.000173375 -0.000447741 5 6 -0.000031741 -0.000286484 0.000342391 6 6 -0.000062371 0.000041642 -0.000229388 7 1 -0.000040936 -0.000085687 -0.000058532 8 1 -0.000022488 -0.000005932 -0.000048510 9 1 -0.000032491 0.000187414 0.000127308 10 1 0.000012096 0.000037321 0.000106302 11 1 0.000085104 -0.000103087 0.000053317 12 1 -0.000096879 -0.000015732 -0.000113463 13 1 -0.000032297 0.000093720 0.000041386 14 1 -0.000042958 -0.000068973 0.000010222 15 1 -0.000026531 0.000167173 0.000128983 16 1 0.000121591 0.000047369 0.000034861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524495 RMS 0.000166719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000751538 RMS 0.000158286 Search for a saddle point. Step number 49 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00690 -0.00179 0.00380 0.02238 0.02384 Eigenvalues --- 0.03143 0.03873 0.04510 0.04703 0.05139 Eigenvalues --- 0.05457 0.06031 0.06170 0.08924 0.09463 Eigenvalues --- 0.12959 0.13310 0.15580 0.16023 0.16099 Eigenvalues --- 0.16214 0.16425 0.16611 0.21910 0.22311 Eigenvalues --- 0.22649 0.24964 0.27188 0.28490 0.34009 Eigenvalues --- 0.36094 0.36446 0.36552 0.36703 0.36729 Eigenvalues --- 0.36767 0.36836 0.36888 0.39423 0.50863 Eigenvalues --- 0.58340 0.841531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D25 D23 D20 D24 1 0.35285 0.35053 0.34776 0.34099 0.33867 D22 D16 D15 D14 D13 1 0.33590 -0.18197 -0.16875 -0.16001 -0.15990 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25395 0.00188 0.00028 -0.00690 2 R2 -0.14150 -0.00468 0.00001 -0.00179 3 R3 0.30232 0.00231 -0.00007 0.00380 4 R4 -0.27109 -0.05629 0.00000 0.02238 5 R5 0.00011 0.00659 0.00002 0.02384 6 R6 0.21589 -0.00462 0.00000 0.03143 7 R7 0.09462 0.00005 -0.00003 0.03873 8 R8 -0.00005 0.00283 0.00002 0.04510 9 R9 -0.27053 0.00411 -0.00005 0.04703 10 R10 -0.02998 0.00374 0.00002 0.05139 11 R11 0.10407 -0.00419 0.00000 0.05457 12 R12 0.25393 0.00818 -0.00010 0.06031 13 R13 0.00000 -0.00061 0.00004 0.06170 14 R14 -0.00001 -0.00178 -0.00001 0.08924 15 R15 -0.26284 -0.00207 -0.00006 0.09463 16 A1 0.19567 -0.00914 0.00003 0.12959 17 A2 -0.20946 0.00320 0.00002 0.13310 18 A3 0.01371 0.00593 -0.00005 0.15580 19 A4 0.01872 -0.00979 -0.00001 0.16023 20 A5 -0.06119 0.02304 0.00002 0.16099 21 A6 0.04240 -0.01324 0.00003 0.16214 22 A7 0.02032 -0.04479 -0.00005 0.16425 23 A8 0.14291 -0.01100 0.00006 0.16611 24 A9 0.01337 -0.00349 0.00000 0.21910 25 A10 -0.17887 0.03083 -0.00002 0.22311 26 A11 -0.01259 0.03046 -0.00018 0.22649 27 A12 0.01292 0.00060 0.00016 0.24964 28 A13 0.03107 0.01710 -0.00028 0.27188 29 A14 -0.12660 0.00528 0.00010 0.28490 30 A15 -0.11719 -0.02150 -0.00002 0.34009 31 A16 0.22503 -0.01890 0.00009 0.36094 32 A17 -0.10120 0.02053 -0.00001 0.36446 33 A18 0.08631 -0.00324 0.00002 0.36552 34 A19 0.01856 0.00870 0.00004 0.36703 35 A20 0.04282 -0.00263 0.00003 0.36729 36 A21 -0.06119 -0.00610 -0.00004 0.36767 37 A22 -0.06080 -0.00438 0.00000 0.36836 38 A23 -0.00585 0.00286 0.00003 0.36888 39 A24 0.06707 0.00150 -0.00003 0.39423 40 D1 0.03738 -0.01888 -0.00118 0.50863 41 D2 -0.03922 -0.00628 0.00005 0.58340 42 D3 0.12831 -0.02031 -0.00019 0.84153 43 D4 0.05172 -0.00771 0.000001000.00000 44 D5 -0.05056 -0.10075 0.000001000.00000 45 D6 0.06241 -0.10187 0.000001000.00000 46 D7 -0.04369 -0.09420 0.000001000.00000 47 D8 0.02360 -0.11296 0.000001000.00000 48 D9 0.13657 -0.11408 0.000001000.00000 49 D10 0.03048 -0.10641 0.000001000.00000 50 D11 -0.17592 -0.13793 0.000001000.00000 51 D12 0.04275 -0.14668 0.000001000.00000 52 D13 0.00890 -0.15990 0.000001000.00000 53 D14 -0.10754 -0.16001 0.000001000.00000 54 D15 0.11113 -0.16875 0.000001000.00000 55 D16 0.07727 -0.18197 0.000001000.00000 56 D17 -0.19734 -0.12553 0.000001000.00000 57 D18 0.02133 -0.13427 0.000001000.00000 58 D19 -0.01252 -0.14749 0.000001000.00000 59 D20 0.10971 0.34099 0.000001000.00000 60 D21 0.03575 0.35285 0.000001000.00000 61 D22 0.09099 0.33590 0.000001000.00000 62 D23 0.01702 0.34776 0.000001000.00000 63 D24 -0.08499 0.33867 0.000001000.00000 64 D25 -0.15895 0.35053 0.000001000.00000 65 D26 -0.07926 -0.01180 0.000001000.00000 66 D27 0.01279 -0.01410 0.000001000.00000 67 D28 -0.00209 -0.02413 0.000001000.00000 68 D29 0.08996 -0.02644 0.000001000.00000 RFO step: Lambda0=1.143699671D-05 Lambda=-1.79324560D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11131590 RMS(Int)= 0.03068399 Iteration 2 RMS(Cart)= 0.05068705 RMS(Int)= 0.00162262 Iteration 3 RMS(Cart)= 0.00233691 RMS(Int)= 0.00001126 Iteration 4 RMS(Cart)= 0.00000215 RMS(Int)= 0.00001112 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48690 0.00000 0.00000 -0.00008 -0.00008 2.48682 R2 2.02862 -0.00010 0.00000 0.00061 0.00061 2.02923 R3 2.03229 -0.00005 0.00000 0.00016 0.00016 2.03245 R4 2.87159 -0.00046 0.00000 -0.00069 -0.00069 2.87089 R5 2.03137 0.00002 0.00000 0.00021 0.00021 2.03158 R6 2.92369 -0.00010 0.00000 -0.00112 -0.00112 2.92257 R7 2.05186 0.00000 0.00000 0.00116 0.00116 2.05302 R8 2.05160 0.00001 0.00000 -0.00115 -0.00115 2.05045 R9 2.85209 -0.00021 0.00000 0.00386 0.00386 2.85594 R10 2.05015 0.00001 0.00000 0.00064 0.00064 2.05079 R11 2.05365 -0.00006 0.00000 0.00011 0.00011 2.05376 R12 2.48768 0.00003 0.00000 0.00115 0.00115 2.48883 R13 2.03511 -0.00001 0.00000 0.00038 0.00038 2.03549 R14 2.03106 0.00000 0.00000 -0.00030 -0.00030 2.03076 R15 2.02858 -0.00014 0.00000 0.00142 0.00142 2.03000 A1 2.12370 0.00004 0.00000 -0.00371 -0.00372 2.11998 A2 2.13167 -0.00011 0.00000 0.00430 0.00429 2.13596 A3 2.02781 0.00008 0.00000 -0.00060 -0.00061 2.02720 A4 2.17270 -0.00014 0.00000 -0.00195 -0.00196 2.17075 A5 2.08666 0.00011 0.00000 0.00376 0.00375 2.09041 A6 2.02382 0.00003 0.00000 -0.00182 -0.00184 2.02199 A7 1.96916 -0.00075 0.00000 0.00634 0.00634 1.97550 A8 1.91458 0.00021 0.00000 -0.00499 -0.00499 1.90959 A9 1.90842 0.00021 0.00000 -0.00128 -0.00130 1.90712 A10 1.90220 0.00025 0.00000 -0.00126 -0.00125 1.90095 A11 1.89734 0.00022 0.00000 0.00249 0.00248 1.89982 A12 1.86942 -0.00010 0.00000 -0.00164 -0.00164 1.86778 A13 1.95526 -0.00052 0.00000 0.01420 0.01418 1.96944 A14 1.91359 0.00008 0.00000 0.00180 0.00178 1.91537 A15 1.89230 0.00011 0.00000 -0.00660 -0.00659 1.88571 A16 1.91985 0.00019 0.00000 -0.00374 -0.00380 1.91606 A17 1.90522 0.00019 0.00000 -0.00278 -0.00276 1.90245 A18 1.87569 -0.00003 0.00000 -0.00366 -0.00368 1.87201 A19 2.18120 -0.00010 0.00000 0.00245 0.00245 2.18364 A20 2.01246 0.00012 0.00000 -0.00183 -0.00183 2.01063 A21 2.08953 -0.00003 0.00000 -0.00061 -0.00062 2.08891 A22 2.12670 -0.00003 0.00000 -0.00039 -0.00039 2.12631 A23 2.12679 -0.00003 0.00000 0.00066 0.00066 2.12745 A24 2.02968 0.00005 0.00000 -0.00030 -0.00031 2.02937 D1 3.13282 0.00003 0.00000 0.01233 0.01234 -3.13803 D2 -0.00987 0.00003 0.00000 0.00306 0.00305 -0.00682 D3 -0.00774 -0.00009 0.00000 0.02158 0.02158 0.01384 D4 3.13275 -0.00009 0.00000 0.01231 0.01230 -3.13813 D5 3.09156 0.00000 0.00000 0.29253 0.29253 -2.89909 D6 0.96732 0.00005 0.00000 0.29340 0.29341 1.26073 D7 -1.07795 -0.00007 0.00000 0.29901 0.29901 -0.77894 D8 -0.04897 0.00000 0.00000 0.30149 0.30149 0.25252 D9 -2.17321 0.00005 0.00000 0.30236 0.30236 -1.87085 D10 2.06470 -0.00007 0.00000 0.30797 0.30796 2.37266 D11 -1.09464 -0.00005 0.00000 -0.03075 -0.03076 -1.12540 D12 1.04200 -0.00010 0.00000 -0.02460 -0.02458 1.01742 D13 3.08495 -0.00003 0.00000 -0.03176 -0.03175 3.05321 D14 1.03659 -0.00012 0.00000 -0.03376 -0.03377 1.00281 D15 -3.10996 -0.00017 0.00000 -0.02761 -0.02759 -3.13755 D16 -1.06701 -0.00010 0.00000 -0.03477 -0.03476 -1.10176 D17 3.06859 0.00002 0.00000 -0.03502 -0.03505 3.03354 D18 -1.07795 -0.00004 0.00000 -0.02887 -0.02887 -1.10682 D19 0.96500 0.00004 0.00000 -0.03603 -0.03603 0.92897 D20 2.11665 0.00002 0.00000 0.05640 0.05640 2.17304 D21 -1.02193 0.00006 0.00000 0.05266 0.05266 -0.96927 D22 -0.01642 0.00014 0.00000 0.04703 0.04703 0.03061 D23 3.12819 0.00018 0.00000 0.04328 0.04329 -3.11170 D24 -2.07046 -0.00005 0.00000 0.05531 0.05530 -2.01516 D25 1.07415 -0.00001 0.00000 0.05156 0.05156 1.12571 D26 0.00809 -0.00007 0.00000 -0.00053 -0.00053 0.00756 D27 -3.13924 0.00000 0.00000 -0.00658 -0.00658 3.13736 D28 -3.13665 -0.00011 0.00000 0.00337 0.00337 -3.13328 D29 -0.00079 -0.00004 0.00000 -0.00269 -0.00269 -0.00348 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.738397 0.001800 NO RMS Displacement 0.155120 0.001200 NO Predicted change in Energy=-5.052172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417308 0.716977 2.621586 2 6 0 0.283378 0.482901 1.333548 3 6 0 0.227740 -0.903548 0.714947 4 6 0 0.409340 -0.892851 -0.820873 5 6 0 -0.710753 -0.176183 -1.539069 6 6 0 -0.553443 0.828511 -2.375978 7 1 0 0.447985 1.717941 3.009169 8 1 0 0.195856 1.306102 0.647654 9 1 0 -1.700842 -0.543058 -1.326122 10 1 0 0.418666 1.216859 -2.618918 11 1 0 -1.388303 1.298474 -2.861888 12 1 0 0.511362 -0.074170 3.344076 13 1 0 -0.725176 -1.367482 0.953700 14 1 0 1.001852 -1.523424 1.155218 15 1 0 1.360200 -0.435337 -1.074398 16 1 0 0.446292 -1.923851 -1.162653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315967 0.000000 3 C 2.509444 1.519212 0.000000 4 C 3.800281 2.559315 1.546556 0.000000 5 C 4.402421 3.110405 2.547630 1.511300 0.000000 6 C 5.092194 3.818415 3.628235 2.511651 1.317031 7 H 1.073821 2.088091 3.490583 4.635403 5.061309 8 H 2.071839 1.075067 2.210904 2.652837 2.793003 9 H 4.653885 3.473264 2.831138 2.197840 1.077134 10 H 5.264291 4.022311 3.955658 2.771990 2.093377 11 H 5.802315 4.589266 4.500472 3.492731 2.093690 12 H 1.075525 2.098697 2.771395 4.245875 5.034787 13 H 2.903804 2.141350 1.086410 2.159054 2.762842 14 H 2.740680 2.138539 1.085051 2.157227 3.465149 15 H 3.984617 2.793012 2.168742 1.085232 2.138207 16 H 4.614680 3.471313 2.148060 1.086802 2.129504 6 7 8 9 10 6 C 0.000000 7 H 5.549212 0.000000 8 H 3.151490 2.410381 0.000000 9 H 2.073625 5.340817 3.303429 0.000000 10 H 1.074631 5.650425 3.275378 3.043180 0.000000 11 H 1.074228 6.165811 3.850520 2.418161 1.825056 12 H 5.887925 1.824238 3.045552 5.188878 6.101856 13 H 3.992321 3.888585 2.844294 2.613271 4.555303 14 H 4.518836 3.774964 2.985543 3.797725 4.700357 15 H 2.636940 4.705770 2.711783 3.073263 2.449853 16 H 3.169719 5.537757 3.711135 2.558025 3.462012 11 12 13 14 15 11 H 0.000000 12 H 6.633768 0.000000 13 H 4.701678 2.985897 0.000000 14 H 5.460137 2.670584 1.745724 0.000000 15 H 3.708839 4.513744 3.054647 2.506698 0.000000 16 H 4.078789 4.871977 2.482103 2.416922 1.748911 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 2.675077 0.651146 0.020323 2 6 0 1.380168 0.434850 -0.070207 3 6 0 0.720496 -0.918769 0.131169 4 6 0 -0.744912 -0.961340 -0.361380 5 6 0 -1.653871 -0.042110 0.421461 6 6 0 -2.409507 0.901426 -0.101346 7 1 0 3.091646 1.629678 -0.128129 8 1 0 0.716728 1.251403 -0.291247 9 1 0 -1.658832 -0.200341 1.486898 10 1 0 -2.436894 1.083978 -1.160003 11 1 0 -3.040658 1.524213 0.505078 12 1 0 3.376653 -0.134926 0.236274 13 1 0 0.745355 -1.179263 1.185593 14 1 0 1.289945 -1.676698 -0.396662 15 1 0 -0.784844 -0.706881 -1.415602 16 1 0 -1.103801 -1.982381 -0.262321 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5855045 1.8070178 1.5655604 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 216.2512312157 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= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.013779 0.002382 -0.004005 Ang= -1.67 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=4722815. 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) = -231.689905749 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0018 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 0.001564920 0.001185338 0.000138753 2 6 -0.000025437 -0.001098508 -0.001374125 3 6 -0.000521874 0.000888446 0.001357289 4 6 0.001835497 0.000280106 -0.002024406 5 6 -0.000336344 -0.000226750 0.001997080 6 6 -0.000028494 -0.000440991 -0.000090152 7 1 -0.000343222 -0.000286007 0.000184884 8 1 -0.000946481 0.000049882 0.000092671 9 1 -0.000102843 0.000152749 -0.000100891 10 1 0.000067443 0.000305309 0.000379180 11 1 0.000429967 -0.000475738 0.000374394 12 1 -0.000233655 -0.000116299 -0.000471328 13 1 -0.000538465 0.000153081 -0.000720778 14 1 -0.000383091 -0.000339569 0.000079082 15 1 -0.000129389 0.000048668 0.000532272 16 1 -0.000308534 -0.000079716 -0.000353926 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024406 RMS 0.000731340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003304650 RMS 0.000729311 Search for a saddle point. Step number 50 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00714 -0.00141 0.00380 0.02239 0.02383 Eigenvalues --- 0.03144 0.03867 0.04478 0.04685 0.05137 Eigenvalues --- 0.05446 0.06016 0.06160 0.08935 0.09561 Eigenvalues --- 0.13008 0.13354 0.15582 0.16023 0.16099 Eigenvalues --- 0.16213 0.16424 0.16613 0.21911 0.22312 Eigenvalues --- 0.22653 0.24964 0.27192 0.28493 0.34009 Eigenvalues --- 0.36094 0.36446 0.36552 0.36703 0.36729 Eigenvalues --- 0.36767 0.36836 0.36888 0.39423 0.50822 Eigenvalues --- 0.58341 0.841531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D25 D23 D20 D24 1 0.33447 0.33161 0.32950 0.32197 0.31912 D22 D9 D8 D16 D10 1 0.31700 -0.17695 -0.17491 -0.17115 -0.17003 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25398 0.00170 -0.00087 -0.00714 2 R2 -0.14153 -0.00471 0.00110 -0.00141 3 R3 0.30233 0.00224 0.00001 0.00380 4 R4 -0.27114 -0.05471 0.00008 0.02239 5 R5 0.00011 0.00638 -0.00002 0.02383 6 R6 0.21597 -0.00462 -0.00019 0.03144 7 R7 0.09460 -0.00038 0.00006 0.03867 8 R8 -0.00002 0.00309 -0.00016 0.04478 9 R9 -0.27067 0.00406 -0.00024 0.04685 10 R10 -0.03000 0.00369 0.00015 0.05137 11 R11 0.10407 -0.00424 -0.00004 0.05446 12 R12 0.25392 0.00800 -0.00012 0.06016 13 R13 -0.00001 -0.00069 0.00047 0.06160 14 R14 0.00000 -0.00172 -0.00024 0.08935 15 R15 -0.26290 -0.00208 0.00030 0.09561 16 A1 0.19559 -0.00889 -0.00028 0.13008 17 A2 -0.20984 0.00291 -0.00053 0.13354 18 A3 0.01351 0.00600 -0.00030 0.15582 19 A4 0.01861 -0.00992 -0.00006 0.16023 20 A5 -0.06149 0.02209 -0.00006 0.16099 21 A6 0.04225 -0.01206 -0.00001 0.16213 22 A7 0.01991 -0.04458 0.00027 0.16424 23 A8 0.14349 -0.00994 0.00065 0.16613 24 A9 0.01362 -0.00362 0.00058 0.21911 25 A10 -0.17892 0.03077 0.00008 0.22312 26 A11 -0.01291 0.02927 0.00101 0.22653 27 A12 0.01345 0.00068 0.00081 0.24964 28 A13 0.03078 0.01573 -0.00026 0.27192 29 A14 -0.12822 0.00544 -0.00077 0.28493 30 A15 -0.11669 -0.02126 0.00002 0.34009 31 A16 0.22504 -0.01782 0.00036 0.36094 32 A17 -0.09974 0.02021 0.00004 0.36446 33 A18 0.08630 -0.00304 0.00018 0.36552 34 A19 0.01840 0.00859 -0.00025 0.36703 35 A20 0.04280 -0.00251 0.00000 0.36729 36 A21 -0.06125 -0.00607 0.00015 0.36767 37 A22 -0.06064 -0.00437 0.00006 0.36836 38 A23 -0.00572 0.00288 -0.00001 0.36888 39 A24 0.06723 0.00147 0.00035 0.39423 40 D1 0.03690 -0.02210 -0.00520 0.50822 41 D2 -0.03920 -0.00791 0.00095 0.58341 42 D3 0.12755 -0.02453 -0.00130 0.84153 43 D4 0.05145 -0.01034 0.000001000.00000 44 D5 -0.05667 -0.16103 0.000001000.00000 45 D6 0.05580 -0.16308 0.000001000.00000 46 D7 -0.05004 -0.15616 0.000001000.00000 47 D8 0.01729 -0.17491 0.000001000.00000 48 D9 0.12976 -0.17695 0.000001000.00000 49 D10 0.02392 -0.17003 0.000001000.00000 50 D11 -0.17963 -0.12995 0.000001000.00000 51 D12 0.03834 -0.13797 0.000001000.00000 52 D13 0.00563 -0.15065 0.000001000.00000 53 D14 -0.11141 -0.15045 0.000001000.00000 54 D15 0.10656 -0.15847 0.000001000.00000 55 D16 0.07384 -0.17115 0.000001000.00000 56 D17 -0.20104 -0.11655 0.000001000.00000 57 D18 0.01693 -0.12457 0.000001000.00000 58 D19 -0.01579 -0.13725 0.000001000.00000 59 D20 0.10889 0.32197 0.000001000.00000 60 D21 0.03500 0.33447 0.000001000.00000 61 D22 0.08809 0.31700 0.000001000.00000 62 D23 0.01420 0.32950 0.000001000.00000 63 D24 -0.08683 0.31912 0.000001000.00000 64 D25 -0.16072 0.33161 0.000001000.00000 65 D26 -0.07917 -0.01037 0.000001000.00000 66 D27 0.01307 -0.01204 0.000001000.00000 67 D28 -0.00225 -0.02338 0.000001000.00000 68 D29 0.08999 -0.02506 0.000001000.00000 RFO step: Lambda0=1.056398891D-04 Lambda=-2.02880136D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12082248 RMS(Int)= 0.01866027 Iteration 2 RMS(Cart)= 0.03105655 RMS(Int)= 0.00059782 Iteration 3 RMS(Cart)= 0.00086271 RMS(Int)= 0.00001574 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48682 0.00010 0.00000 0.00155 0.00155 2.48837 R2 2.02923 -0.00021 0.00000 -0.00079 -0.00079 2.02844 R3 2.03245 -0.00025 0.00000 0.00066 0.00066 2.03311 R4 2.87089 -0.00082 0.00000 -0.01837 -0.01837 2.85253 R5 2.03158 0.00006 0.00000 0.00220 0.00220 2.03378 R6 2.92257 -0.00054 0.00000 0.00032 0.00032 2.92289 R7 2.05302 0.00025 0.00000 0.00223 0.00223 2.05525 R8 2.05045 -0.00005 0.00000 -0.00077 -0.00077 2.04968 R9 2.85594 -0.00156 0.00000 -0.00144 -0.00144 2.85450 R10 2.05079 -0.00022 0.00000 0.00041 0.00041 2.05120 R11 2.05376 0.00018 0.00000 -0.00032 -0.00032 2.05344 R12 2.48883 -0.00083 0.00000 0.00174 0.00174 2.49057 R13 2.03549 0.00002 0.00000 0.00028 0.00028 2.03577 R14 2.03076 0.00009 0.00000 -0.00047 -0.00047 2.03029 R15 2.03000 -0.00071 0.00000 -0.00105 -0.00105 2.02895 A1 2.11998 0.00062 0.00000 -0.00088 -0.00088 2.11910 A2 2.13596 -0.00076 0.00000 0.00021 0.00021 2.13618 A3 2.02720 0.00014 0.00000 0.00066 0.00066 2.02786 A4 2.17075 0.00034 0.00000 0.00074 0.00074 2.17149 A5 2.09041 -0.00020 0.00000 0.00781 0.00781 2.09822 A6 2.02199 -0.00014 0.00000 -0.00858 -0.00858 2.01341 A7 1.97550 -0.00244 0.00000 -0.01213 -0.01214 1.96336 A8 1.90959 0.00080 0.00000 -0.00577 -0.00578 1.90381 A9 1.90712 0.00104 0.00000 0.00294 0.00298 1.91010 A10 1.90095 0.00050 0.00000 0.00455 0.00447 1.90541 A11 1.89982 0.00043 0.00000 0.00949 0.00949 1.90931 A12 1.86778 -0.00022 0.00000 0.00172 0.00169 1.86947 A13 1.96944 -0.00330 0.00000 0.00374 0.00374 1.97318 A14 1.91537 0.00031 0.00000 0.00011 0.00011 1.91547 A15 1.88571 0.00145 0.00000 -0.00037 -0.00038 1.88533 A16 1.91606 0.00134 0.00000 -0.00573 -0.00573 1.91033 A17 1.90245 0.00062 0.00000 0.00267 0.00266 1.90512 A18 1.87201 -0.00028 0.00000 -0.00049 -0.00049 1.87152 A19 2.18364 -0.00090 0.00000 0.00094 0.00094 2.18458 A20 2.01063 0.00066 0.00000 -0.00039 -0.00039 2.01023 A21 2.08891 0.00024 0.00000 -0.00055 -0.00055 2.08837 A22 2.12631 0.00007 0.00000 -0.00051 -0.00051 2.12580 A23 2.12745 -0.00024 0.00000 0.00002 0.00002 2.12747 A24 2.02937 0.00018 0.00000 0.00048 0.00048 2.02985 D1 -3.13803 0.00034 0.00000 0.01354 0.01354 -3.12449 D2 -0.00682 0.00028 0.00000 0.01058 0.01057 0.00375 D3 0.01384 -0.00013 0.00000 0.01446 0.01447 0.02831 D4 -3.13813 -0.00019 0.00000 0.01150 0.01149 -3.12664 D5 -2.89909 0.00052 0.00000 0.25302 0.25305 -2.64604 D6 1.26073 0.00096 0.00000 0.25958 0.25955 1.52028 D7 -0.77894 0.00018 0.00000 0.25911 0.25912 -0.51982 D8 0.25252 0.00058 0.00000 0.25579 0.25581 0.50832 D9 -1.87085 0.00102 0.00000 0.26234 0.26231 -1.60854 D10 2.37266 0.00023 0.00000 0.26188 0.26188 2.63454 D11 -1.12540 0.00011 0.00000 -0.05846 -0.05847 -1.18386 D12 1.01742 -0.00024 0.00000 -0.06317 -0.06317 0.95425 D13 3.05321 0.00042 0.00000 -0.06391 -0.06391 2.98930 D14 1.00281 -0.00015 0.00000 -0.07071 -0.07073 0.93209 D15 -3.13755 -0.00049 0.00000 -0.07541 -0.07543 3.07020 D16 -1.10176 0.00016 0.00000 -0.07615 -0.07617 -1.17794 D17 3.03354 0.00010 0.00000 -0.06091 -0.06089 2.97266 D18 -1.10682 -0.00024 0.00000 -0.06562 -0.06559 -1.17241 D19 0.92897 0.00041 0.00000 -0.06636 -0.06633 0.86263 D20 2.17304 -0.00053 0.00000 0.14814 0.14813 2.32118 D21 -0.96927 -0.00050 0.00000 0.14683 0.14683 -0.82244 D22 0.03061 0.00039 0.00000 0.14959 0.14959 0.18020 D23 -3.11170 0.00042 0.00000 0.14828 0.14828 -2.96342 D24 -2.01516 -0.00040 0.00000 0.15191 0.15191 -1.86325 D25 1.12571 -0.00037 0.00000 0.15060 0.15061 1.27632 D26 0.00756 -0.00040 0.00000 -0.01229 -0.01229 -0.00473 D27 3.13736 -0.00003 0.00000 -0.01283 -0.01283 3.12453 D28 -3.13328 -0.00043 0.00000 -0.01093 -0.01093 3.13898 D29 -0.00348 -0.00006 0.00000 -0.01147 -0.01147 -0.01495 Item Value Threshold Converged? Maximum Force 0.003305 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.587338 0.001800 NO RMS Displacement 0.141940 0.001200 NO Predicted change in Energy=-1.209372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518965 0.680287 2.641527 2 6 0 0.183339 0.464961 1.386569 3 6 0 0.146492 -0.896036 0.734725 4 6 0 0.414319 -0.830626 -0.787230 5 6 0 -0.693179 -0.146983 -1.553915 6 6 0 -0.519196 0.781957 -2.472501 7 1 0 0.513746 1.668565 3.060422 8 1 0 -0.101471 1.287224 0.753292 9 1 0 -1.690162 -0.470673 -1.305345 10 1 0 0.459198 1.131970 -2.745509 11 1 0 -1.345726 1.222788 -2.997178 12 1 0 0.822168 -0.113509 3.301419 13 1 0 -0.828413 -1.346375 0.906799 14 1 0 0.882821 -1.540480 1.202663 15 1 0 1.352623 -0.317446 -0.972792 16 1 0 0.525942 -1.847763 -1.152946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316787 0.000000 3 C 2.501884 1.509493 0.000000 4 C 3.748357 2.541122 1.546725 0.000000 5 C 4.444704 3.128771 2.550294 1.510538 0.000000 6 C 5.219328 3.935284 3.680367 2.512372 1.317953 7 H 1.073403 2.087969 3.481511 4.589147 5.103429 8 H 2.078159 1.076232 2.197375 2.669183 2.780336 9 H 4.667199 3.410545 2.777790 2.197009 1.077282 10 H 5.406269 4.194648 4.040127 2.772843 2.093703 11 H 5.963755 4.704209 4.543483 3.492584 2.094063 12 H 1.075873 2.099852 2.767093 4.171049 5.086419 13 H 2.988656 2.129497 1.087591 2.163356 2.740791 14 H 2.671053 2.131874 1.084644 2.164038 3.467611 15 H 3.841062 2.746993 2.169132 1.085450 2.133557 16 H 4.559508 3.451841 2.147806 1.086635 2.130653 6 7 8 9 10 6 C 0.000000 7 H 5.697919 0.000000 8 H 3.291736 2.418008 0.000000 9 H 2.074246 5.337927 3.138810 0.000000 10 H 1.074383 5.830930 3.546838 3.043401 0.000000 11 H 1.073672 6.352234 3.952005 2.418418 1.824647 12 H 5.994937 1.824553 3.050921 5.259434 6.184521 13 H 4.005630 3.940729 2.736394 2.530424 4.597770 14 H 4.567953 3.726319 3.027652 3.748977 4.786388 15 H 2.638469 4.573267 2.769245 3.064737 2.457954 16 H 3.122333 5.487913 3.722302 2.613564 3.379278 11 12 13 14 15 11 H 0.000000 12 H 6.793952 0.000000 13 H 4.702047 3.158889 0.000000 14 H 5.499158 2.538642 1.747436 0.000000 15 H 3.708308 4.311827 3.057527 2.539514 0.000000 16 H 4.041363 4.789233 2.515594 2.402224 1.748636 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 2.706123 0.626413 -0.061684 2 6 0 1.405122 0.452534 0.043619 3 6 0 0.732874 -0.891265 0.188042 4 6 0 -0.700945 -0.900994 -0.391978 5 6 0 -1.663726 -0.044520 0.396205 6 6 0 -2.509148 0.822531 -0.123876 7 1 0 3.134470 1.606951 -0.146882 8 1 0 0.743344 1.301252 0.042394 9 1 0 -1.630008 -0.181196 1.464250 10 1 0 -2.570059 0.987990 -1.183693 11 1 0 -3.182541 1.394288 0.486375 12 1 0 3.398260 -0.197110 -0.077796 13 1 0 0.693732 -1.157804 1.241740 14 1 0 1.328347 -1.648279 -0.310753 15 1 0 -0.681234 -0.566344 -1.424365 16 1 0 -1.056116 -1.927944 -0.393232 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1324856 1.7409999 1.5396798 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 216.0148919795 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= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.004451 0.001005 -0.005474 Ang= -0.82 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=4722712. 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) = -231.690553624 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0018 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 0.001400544 0.001907993 -0.001222419 2 6 -0.000040180 0.001283571 0.001237818 3 6 -0.000252920 -0.000161187 0.000152808 4 6 0.003206799 -0.000815713 -0.001593685 5 6 -0.001555617 0.001285133 0.001437820 6 6 0.000091284 -0.001476481 0.001363279 7 1 0.000028186 -0.000016750 0.000449145 8 1 -0.001001801 0.000227527 0.001404839 9 1 -0.000180334 -0.000470469 -0.001042147 10 1 0.000195062 0.000383894 0.000246309 11 1 0.000085827 -0.000190481 0.000395318 12 1 -0.000661283 0.000085546 -0.000813701 13 1 -0.000153612 -0.000351874 -0.001758303 14 1 -0.000409351 -0.000505176 -0.000240990 15 1 0.000158590 -0.000867438 0.000887423 16 1 -0.000911194 -0.000318094 -0.000903513 ------------------------------------------------------------------- Cartesian Forces: Max 0.003206799 RMS 0.000991869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004044939 RMS 0.001031970 Search for a saddle point. Step number 51 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00759 0.00110 0.00380 0.02245 0.02384 Eigenvalues --- 0.03145 0.03866 0.04487 0.04681 0.05135 Eigenvalues --- 0.05452 0.06020 0.06171 0.08919 0.09547 Eigenvalues --- 0.12959 0.13373 0.15586 0.16023 0.16100 Eigenvalues --- 0.16216 0.16425 0.16617 0.21909 0.22311 Eigenvalues --- 0.22668 0.24969 0.27234 0.28498 0.34009 Eigenvalues --- 0.36094 0.36446 0.36552 0.36704 0.36729 Eigenvalues --- 0.36767 0.36836 0.36888 0.39424 0.50772 Eigenvalues --- 0.58342 0.841641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D8 D10 D6 D5 1 0.32148 0.31469 0.31393 0.30775 0.30096 D7 D21 D25 D23 D20 1 0.30020 -0.24213 -0.23702 -0.23692 -0.22803 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25392 -0.00147 0.00289 -0.00759 2 R2 -0.14150 0.00454 -0.00007 0.00110 3 R3 0.30230 -0.00222 -0.00003 0.00380 4 R4 -0.27056 0.04791 0.00022 0.02245 5 R5 0.00004 -0.00533 -0.00025 0.02384 6 R6 0.21598 0.00437 0.00034 0.03145 7 R7 0.09452 0.00126 -0.00019 0.03866 8 R8 0.00001 -0.00343 -0.00019 0.04487 9 R9 -0.27063 -0.00269 -0.00030 0.04681 10 R10 -0.03001 -0.00336 0.00006 0.05135 11 R11 0.10408 0.00407 -0.00029 0.05452 12 R12 0.25385 -0.00737 -0.00017 0.06020 13 R13 -0.00002 0.00085 0.00042 0.06171 14 R14 0.00002 0.00152 -0.00047 0.08919 15 R15 -0.26287 0.00208 0.00080 0.09547 16 A1 0.19561 0.00794 -0.00033 0.12959 17 A2 -0.20989 -0.00247 -0.00200 0.13373 18 A3 0.01347 -0.00551 -0.00060 0.15586 19 A4 0.01854 0.01050 -0.00010 0.16023 20 A5 -0.06181 -0.01902 -0.00045 0.16100 21 A6 0.04246 0.00837 -0.00107 0.16216 22 A7 0.01972 0.03917 0.00055 0.16425 23 A8 0.14268 0.00755 0.00108 0.16617 24 A9 0.01317 0.00534 0.00027 0.21909 25 A10 -0.17818 -0.02982 0.00013 0.22311 26 A11 -0.01230 -0.02423 0.00321 0.22668 27 A12 0.01466 0.00018 0.00173 0.24969 28 A13 0.03094 -0.01275 0.00414 0.27234 29 A14 -0.12827 -0.00588 -0.00162 0.28498 30 A15 -0.11627 0.02110 0.00023 0.34009 31 A16 0.22514 0.01529 0.00028 0.36094 32 A17 -0.09931 -0.01916 0.00022 0.36446 33 A18 0.08615 0.00198 -0.00010 0.36552 34 A19 0.01833 -0.00773 -0.00056 0.36704 35 A20 0.04280 0.00241 -0.00026 0.36729 36 A21 -0.06126 0.00530 0.00025 0.36767 37 A22 -0.06061 0.00428 0.00026 0.36836 38 A23 -0.00571 -0.00284 -0.00038 0.36888 39 A24 0.06723 -0.00142 0.00091 0.39424 40 D1 0.03656 0.02549 -0.00350 0.50772 41 D2 -0.03967 0.01133 0.00105 0.58342 42 D3 0.12714 0.02948 -0.00265 0.84164 43 D4 0.05091 0.01532 0.000001000.00000 44 D5 -0.06352 0.30096 0.000001000.00000 45 D6 0.04996 0.30775 0.000001000.00000 46 D7 -0.05663 0.30020 0.000001000.00000 47 D8 0.01009 0.31469 0.000001000.00000 48 D9 0.12357 0.32148 0.000001000.00000 49 D10 0.01698 0.31393 0.000001000.00000 50 D11 -0.18262 0.09201 0.000001000.00000 51 D12 0.03554 0.09855 0.000001000.00000 52 D13 0.00301 0.10963 0.000001000.00000 53 D14 -0.11280 0.10661 0.000001000.00000 54 D15 0.10536 0.11315 0.000001000.00000 55 D16 0.07283 0.12422 0.000001000.00000 56 D17 -0.20395 0.07601 0.000001000.00000 57 D18 0.01421 0.08255 0.000001000.00000 58 D19 -0.01833 0.09362 0.000001000.00000 59 D20 0.10380 -0.22803 0.000001000.00000 60 D21 0.02996 -0.24213 0.000001000.00000 61 D22 0.08284 -0.22281 0.000001000.00000 62 D23 0.00900 -0.23692 0.000001000.00000 63 D24 -0.09238 -0.22292 0.000001000.00000 64 D25 -0.16622 -0.23702 0.000001000.00000 65 D26 -0.07871 0.00357 0.000001000.00000 66 D27 0.01357 0.00528 0.000001000.00000 67 D28 -0.00194 0.01826 0.000001000.00000 68 D29 0.09035 0.01997 0.000001000.00000 RFO step: Lambda0=9.779895353D-04 Lambda=-2.48979768D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07308107 RMS(Int)= 0.00314073 Iteration 2 RMS(Cart)= 0.00421154 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48837 -0.00099 0.00000 -0.00064 -0.00064 2.48772 R2 2.02844 0.00016 0.00000 -0.00044 -0.00044 2.02800 R3 2.03311 -0.00075 0.00000 -0.00059 -0.00059 2.03251 R4 2.85253 0.00359 0.00000 -0.00172 -0.00172 2.85080 R5 2.03378 -0.00039 0.00000 0.00067 0.00067 2.03445 R6 2.92289 -0.00069 0.00000 -0.00034 -0.00034 2.92255 R7 2.05525 0.00001 0.00000 -0.00079 -0.00079 2.05446 R8 2.04968 -0.00008 0.00000 0.00090 0.00090 2.05058 R9 2.85450 -0.00043 0.00000 0.00153 0.00153 2.85603 R10 2.05120 -0.00042 0.00000 -0.00005 -0.00005 2.05115 R11 2.05344 0.00051 0.00000 -0.00037 -0.00037 2.05308 R12 2.49057 -0.00225 0.00000 -0.00065 -0.00065 2.48992 R13 2.03577 0.00007 0.00000 -0.00019 -0.00019 2.03558 R14 2.03029 0.00024 0.00000 0.00011 0.00011 2.03040 R15 2.02895 -0.00034 0.00000 -0.00045 -0.00045 2.02849 A1 2.11910 0.00098 0.00000 0.00150 0.00150 2.12060 A2 2.13618 -0.00112 0.00000 -0.00283 -0.00284 2.13334 A3 2.02786 0.00015 0.00000 0.00138 0.00138 2.02923 A4 2.17149 0.00125 0.00000 0.00218 0.00216 2.17365 A5 2.09822 -0.00170 0.00000 -0.00191 -0.00193 2.09629 A6 2.01341 0.00045 0.00000 -0.00015 -0.00016 2.01325 A7 1.96336 -0.00088 0.00000 -0.01071 -0.01071 1.95265 A8 1.90381 0.00095 0.00000 0.00218 0.00217 1.90598 A9 1.91010 0.00089 0.00000 0.00186 0.00186 1.91196 A10 1.90541 -0.00068 0.00000 0.00217 0.00217 1.90758 A11 1.90931 -0.00027 0.00000 0.00394 0.00393 1.91324 A12 1.86947 0.00004 0.00000 0.00111 0.00110 1.87057 A13 1.97318 -0.00404 0.00000 -0.00840 -0.00841 1.96477 A14 1.91547 -0.00025 0.00000 -0.00295 -0.00296 1.91251 A15 1.88533 0.00241 0.00000 0.00540 0.00541 1.89074 A16 1.91033 0.00226 0.00000 0.00249 0.00246 1.91279 A17 1.90512 0.00023 0.00000 0.00289 0.00290 1.90802 A18 1.87152 -0.00044 0.00000 0.00111 0.00111 1.87263 A19 2.18458 -0.00113 0.00000 -0.00055 -0.00055 2.18403 A20 2.01023 0.00104 0.00000 0.00173 0.00173 2.01197 A21 2.08837 0.00009 0.00000 -0.00119 -0.00119 2.08718 A22 2.12580 0.00017 0.00000 0.00038 0.00038 2.12618 A23 2.12747 -0.00035 0.00000 -0.00038 -0.00038 2.12709 A24 2.02985 0.00018 0.00000 0.00006 0.00005 2.02990 D1 -3.12449 0.00005 0.00000 -0.01560 -0.01560 -3.14008 D2 0.00375 0.00012 0.00000 -0.00428 -0.00429 -0.00053 D3 0.02831 -0.00037 0.00000 -0.02090 -0.02090 0.00741 D4 -3.12664 -0.00030 0.00000 -0.00958 -0.00959 -3.13623 D5 -2.64604 0.00063 0.00000 -0.11503 -0.11503 -2.76107 D6 1.52028 0.00141 0.00000 -0.11227 -0.11226 1.40802 D7 -0.51982 0.00032 0.00000 -0.11590 -0.11590 -0.63572 D8 0.50832 0.00058 0.00000 -0.12584 -0.12584 0.38248 D9 -1.60854 0.00137 0.00000 -0.12308 -0.12308 -1.73162 D10 2.63454 0.00028 0.00000 -0.12671 -0.12671 2.50783 D11 -1.18386 0.00007 0.00000 -0.02669 -0.02671 -1.21057 D12 0.95425 -0.00001 0.00000 -0.03150 -0.03150 0.92276 D13 2.98930 0.00068 0.00000 -0.02873 -0.02873 2.96056 D14 0.93209 0.00022 0.00000 -0.02947 -0.02948 0.90260 D15 3.07020 0.00013 0.00000 -0.03428 -0.03427 3.03593 D16 -1.17794 0.00083 0.00000 -0.03151 -0.03151 -1.20945 D17 2.97266 -0.00028 0.00000 -0.02465 -0.02466 2.94800 D18 -1.17241 -0.00036 0.00000 -0.02946 -0.02944 -1.20186 D19 0.86263 0.00033 0.00000 -0.02669 -0.02668 0.83595 D20 2.32118 -0.00124 0.00000 0.05876 0.05876 2.37993 D21 -0.82244 -0.00137 0.00000 0.05880 0.05880 -0.76364 D22 0.18020 0.00023 0.00000 0.06656 0.06656 0.24676 D23 -2.96342 0.00009 0.00000 0.06660 0.06661 -2.89681 D24 -1.86325 -0.00066 0.00000 0.06214 0.06213 -1.80112 D25 1.27632 -0.00079 0.00000 0.06218 0.06218 1.33849 D26 -0.00473 -0.00044 0.00000 -0.00584 -0.00584 -0.01057 D27 3.12453 0.00005 0.00000 0.00028 0.00028 3.12481 D28 3.13898 -0.00030 0.00000 -0.00589 -0.00589 3.13309 D29 -0.01495 0.00019 0.00000 0.00023 0.00023 -0.01472 Item Value Threshold Converged? Maximum Force 0.004045 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.343388 0.001800 NO RMS Displacement 0.072998 0.001200 NO Predicted change in Energy= 4.196869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473070 0.667018 2.661995 2 6 0 0.241050 0.464587 1.382065 3 6 0 0.175365 -0.893746 0.729046 4 6 0 0.428509 -0.813585 -0.794535 5 6 0 -0.701064 -0.135893 -1.535454 6 6 0 -0.552024 0.760125 -2.489934 7 1 0 0.507907 1.656532 3.075931 8 1 0 0.080242 1.300910 0.723476 9 1 0 -1.691864 -0.433650 -1.235498 10 1 0 0.418951 1.088752 -2.811867 11 1 0 -1.393298 1.197980 -2.992723 12 1 0 0.643073 -0.142686 3.349241 13 1 0 -0.804419 -1.329578 0.908000 14 1 0 0.907162 -1.551980 1.185873 15 1 0 1.356668 -0.282859 -0.981610 16 1 0 0.552135 -1.824066 -1.174006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316447 0.000000 3 C 2.502179 1.508581 0.000000 4 C 3.760554 2.531097 1.546547 0.000000 5 C 4.431911 3.124111 2.543704 1.511345 0.000000 6 C 5.253747 3.963418 3.691371 2.512447 1.317609 7 H 1.073170 2.088331 3.481719 4.592198 5.093060 8 H 2.077014 1.076584 2.196723 2.626164 2.788836 9 H 4.592261 3.375593 2.749121 2.198814 1.077181 10 H 5.490350 4.243853 4.065427 2.772833 2.093661 11 H 5.978385 4.727338 4.548361 3.492478 2.093331 12 H 1.075560 2.097662 2.765549 4.203216 5.066261 13 H 2.948707 2.129970 1.087175 2.164482 2.721403 14 H 2.700246 2.132778 1.085122 2.167107 3.463714 15 H 3.867669 2.718499 2.166796 1.085424 2.136024 16 H 4.574566 3.445026 2.151525 1.086441 2.133326 6 7 8 9 10 6 C 0.000000 7 H 5.736362 0.000000 8 H 3.319369 2.417314 0.000000 9 H 2.073149 5.272217 3.160164 0.000000 10 H 1.074443 5.915779 3.557862 3.042727 0.000000 11 H 1.073431 6.376002 3.999006 2.416443 1.824523 12 H 6.028208 1.824871 3.048835 5.153293 6.286964 13 H 3.997063 3.916500 2.781391 2.486931 4.602429 14 H 4.581115 3.745167 3.006092 3.724062 4.815987 15 H 2.646877 4.576600 2.654223 3.062800 2.471936 16 H 3.103043 5.493494 3.686271 2.640563 3.344373 11 12 13 14 15 11 H 0.000000 12 H 6.794461 0.000000 13 H 4.685185 3.076298 0.000000 14 H 5.505911 2.595384 1.748195 0.000000 15 H 3.714804 4.391485 3.055575 2.551608 0.000000 16 H 4.028052 4.826497 2.533674 2.401896 1.749174 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 2.714913 0.626037 -0.028299 2 6 0 1.411094 0.444187 -0.023845 3 6 0 0.734043 -0.888624 0.178724 4 6 0 -0.705037 -0.895990 -0.387670 5 6 0 -1.647042 -0.024198 0.410308 6 6 0 -2.535346 0.801689 -0.104396 7 1 0 3.145010 1.598115 -0.175862 8 1 0 0.748697 1.280227 -0.169789 9 1 0 -1.559303 -0.111460 1.480357 10 1 0 -2.648064 0.922631 -1.166044 11 1 0 -3.190121 1.386603 0.513178 12 1 0 3.407709 -0.185092 0.109296 13 1 0 0.703060 -1.116163 1.241370 14 1 0 1.317696 -1.668688 -0.299125 15 1 0 -0.690756 -0.565387 -1.421422 16 1 0 -1.069680 -1.919387 -0.380890 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2656590 1.7280179 1.5341259 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 216.0252968671 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= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006794 -0.001692 -0.000520 Ang= 0.80 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=4722712. 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) = -231.689729975 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0018 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 0.000919292 0.001467047 -0.000870438 2 6 0.000567574 0.003128198 0.001925942 3 6 -0.000188037 -0.000879761 -0.000728950 4 6 0.002054294 -0.001446636 -0.000587448 5 6 -0.000969819 0.001248844 0.000838918 6 6 0.000279948 -0.000763913 0.001541839 7 1 -0.000323291 0.000070380 0.000515397 8 1 -0.001068754 0.000204360 0.001494732 9 1 -0.000088389 -0.000839673 -0.001087044 10 1 0.000201327 0.000232743 0.000046006 11 1 -0.000006629 -0.000143704 0.000224385 12 1 0.000074696 0.000090967 -0.000498168 13 1 -0.000026685 -0.000759166 -0.001746836 14 1 -0.000539476 -0.000188183 -0.000504111 15 1 0.000213347 -0.001062980 0.000298304 16 1 -0.001099397 -0.000358524 -0.000862528 ------------------------------------------------------------------- Cartesian Forces: Max 0.003128198 RMS 0.000973463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005585622 RMS 0.001019101 Search for a saddle point. Step number 52 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00059 0.00231 0.00393 0.02246 0.02382 Eigenvalues --- 0.03151 0.03873 0.04513 0.04688 0.05135 Eigenvalues --- 0.05463 0.06032 0.06185 0.08901 0.09473 Eigenvalues --- 0.12902 0.13338 0.15585 0.16024 0.16101 Eigenvalues --- 0.16219 0.16426 0.16614 0.21909 0.22309 Eigenvalues --- 0.22690 0.24969 0.27345 0.28544 0.34009 Eigenvalues --- 0.36094 0.36446 0.36553 0.36705 0.36731 Eigenvalues --- 0.36768 0.36836 0.36889 0.39427 0.50792 Eigenvalues --- 0.58345 0.841711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D7 D6 D10 D5 D9 1 0.40482 0.40102 0.39653 0.39408 0.39273 D8 D16 D14 D20 D21 1 0.38578 -0.07187 -0.07079 0.06991 0.06798 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25393 0.00048 0.00106 -0.00059 2 R2 -0.14148 0.00003 -0.00238 0.00231 3 R3 0.30230 0.00065 0.00082 0.00393 4 R4 -0.27049 -0.02570 -0.00016 0.02246 5 R5 0.00002 0.00260 -0.00020 0.02382 6 R6 0.21597 0.00125 -0.00030 0.03151 7 R7 0.09454 0.00223 0.00028 0.03873 8 R8 -0.00002 0.00049 -0.00021 0.04513 9 R9 -0.27066 0.00279 -0.00010 0.04688 10 R10 -0.03001 0.00083 0.00007 0.05135 11 R11 0.10408 -0.00011 -0.00057 0.05463 12 R12 0.25386 0.00228 0.00007 0.06032 13 R13 -0.00002 0.00080 0.00028 0.06185 14 R14 0.00001 -0.00072 -0.00062 0.08901 15 R15 -0.26284 0.00059 0.00118 0.09473 16 A1 0.19567 -0.00316 -0.00043 0.12902 17 A2 -0.20965 0.00317 -0.00173 0.13338 18 A3 0.01355 -0.00005 -0.00034 0.15585 19 A4 0.01869 -0.00040 0.00004 0.16024 20 A5 -0.06151 0.00966 -0.00053 0.16101 21 A6 0.04270 -0.00925 -0.00113 0.16219 22 A7 0.01990 -0.00553 0.00063 0.16426 23 A8 0.14181 -0.01011 0.00058 0.16614 24 A9 0.01278 -0.00037 -0.00030 0.21909 25 A10 -0.17771 0.00280 0.00017 0.22309 26 A11 -0.01178 0.01159 0.00334 0.22690 27 A12 0.01491 0.00186 0.00119 0.24969 28 A13 0.03124 0.01393 0.00524 0.27345 29 A14 -0.12718 0.00161 -0.00315 0.28544 30 A15 -0.11650 -0.01078 0.00030 0.34009 31 A16 0.22520 -0.00233 -0.00019 0.36094 32 A17 -0.10006 -0.00032 0.00018 0.36446 33 A18 0.08599 -0.00298 -0.00040 0.36553 34 A19 0.01835 0.00501 -0.00060 0.36705 35 A20 0.04274 -0.00331 -0.00063 0.36731 36 A21 -0.06122 -0.00170 0.00035 0.36768 37 A22 -0.06077 -0.00095 -0.00009 0.36836 38 A23 -0.00584 0.00165 -0.00052 0.36889 39 A24 0.06707 -0.00070 0.00088 0.39427 40 D1 0.03724 -0.00449 -0.00032 0.50792 41 D2 -0.03969 0.00416 0.00089 0.58345 42 D3 0.12800 0.00598 -0.00135 0.84171 43 D4 0.05107 0.01463 0.000001000.00000 44 D5 -0.06044 0.39408 0.000001000.00000 45 D6 0.05387 0.40102 0.000001000.00000 46 D7 -0.05326 0.40482 0.000001000.00000 47 D8 0.01331 0.38578 0.000001000.00000 48 D9 0.12762 0.39273 0.000001000.00000 49 D10 0.02049 0.39653 0.000001000.00000 50 D11 -0.18091 -0.05636 0.000001000.00000 51 D12 0.03767 -0.04868 0.000001000.00000 52 D13 0.00461 -0.05744 0.000001000.00000 53 D14 -0.11026 -0.07079 0.000001000.00000 54 D15 0.10832 -0.06311 0.000001000.00000 55 D16 0.07527 -0.07187 0.000001000.00000 56 D17 -0.20224 -0.06023 0.000001000.00000 57 D18 0.01635 -0.05255 0.000001000.00000 58 D19 -0.01671 -0.06131 0.000001000.00000 59 D20 0.10140 0.06991 0.000001000.00000 60 D21 0.02751 0.06798 0.000001000.00000 61 D22 0.08171 0.06001 0.000001000.00000 62 D23 0.00781 0.05807 0.000001000.00000 63 D24 -0.09434 0.06514 0.000001000.00000 64 D25 -0.16823 0.06320 0.000001000.00000 65 D26 -0.07850 0.00019 0.000001000.00000 66 D27 0.01357 -0.00201 0.000001000.00000 67 D28 -0.00178 0.00220 0.000001000.00000 68 D29 0.09029 0.00000 0.000001000.00000 RFO step: Lambda0=8.087242051D-04 Lambda=-1.77193511D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14862228 RMS(Int)= 0.02279298 Iteration 2 RMS(Cart)= 0.03783085 RMS(Int)= 0.00052042 Iteration 3 RMS(Cart)= 0.00073787 RMS(Int)= 0.00010830 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00010830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48772 -0.00046 0.00000 -0.00101 -0.00101 2.48672 R2 2.02800 0.00025 0.00000 0.00223 0.00223 2.03022 R3 2.03251 -0.00037 0.00000 -0.00127 -0.00127 2.03125 R4 2.85080 0.00559 0.00000 0.04483 0.04483 2.89564 R5 2.03445 -0.00060 0.00000 -0.00528 -0.00528 2.02917 R6 2.92255 -0.00047 0.00000 0.00188 0.00188 2.92443 R7 2.05446 0.00004 0.00000 -0.00162 -0.00162 2.05284 R8 2.05058 -0.00046 0.00000 -0.00170 -0.00170 2.04888 R9 2.85603 -0.00045 0.00000 -0.00495 -0.00495 2.85108 R10 2.05115 -0.00039 0.00000 -0.00232 -0.00232 2.04883 R11 2.05308 0.00051 0.00000 0.00206 0.00206 2.05514 R12 2.48992 -0.00172 0.00000 -0.00514 -0.00514 2.48478 R13 2.03558 0.00001 0.00000 -0.00027 -0.00027 2.03531 R14 2.03040 0.00024 0.00000 0.00131 0.00131 2.03171 R15 2.02849 -0.00016 0.00000 0.00063 0.00063 2.02912 A1 2.12060 0.00072 0.00000 0.00615 0.00614 2.12674 A2 2.13334 -0.00067 0.00000 -0.00287 -0.00288 2.13046 A3 2.02923 -0.00005 0.00000 -0.00324 -0.00325 2.02599 A4 2.17365 0.00109 0.00000 0.00364 0.00362 2.17726 A5 2.09629 -0.00172 0.00000 -0.01720 -0.01722 2.07907 A6 2.01325 0.00062 0.00000 0.01354 0.01351 2.02675 A7 1.95265 0.00121 0.00000 0.02934 0.02937 1.98202 A8 1.90598 0.00041 0.00000 0.01256 0.01264 1.91862 A9 1.91196 0.00033 0.00000 0.00085 0.00110 1.91307 A10 1.90758 -0.00124 0.00000 -0.01724 -0.01765 1.88993 A11 1.91324 -0.00101 0.00000 -0.02491 -0.02507 1.88818 A12 1.87057 0.00026 0.00000 -0.00183 -0.00223 1.86834 A13 1.96477 -0.00238 0.00000 -0.01567 -0.01567 1.94910 A14 1.91251 -0.00029 0.00000 -0.00246 -0.00246 1.91005 A15 1.89074 0.00188 0.00000 0.01523 0.01515 1.90589 A16 1.91279 0.00136 0.00000 0.00976 0.00974 1.92253 A17 1.90802 -0.00016 0.00000 -0.01007 -0.01000 1.89802 A18 1.87263 -0.00032 0.00000 0.00410 0.00409 1.87672 A19 2.18403 -0.00098 0.00000 -0.00740 -0.00741 2.17663 A20 2.01197 0.00073 0.00000 0.00284 0.00283 2.01480 A21 2.08718 0.00024 0.00000 0.00456 0.00456 2.09174 A22 2.12618 0.00018 0.00000 0.00253 0.00253 2.12871 A23 2.12709 -0.00030 0.00000 -0.00228 -0.00228 2.12481 A24 2.02990 0.00012 0.00000 -0.00024 -0.00024 2.02966 D1 -3.14008 0.00048 0.00000 0.01420 0.01414 -3.12595 D2 -0.00053 0.00023 0.00000 0.00044 0.00050 -0.00003 D3 0.00741 0.00028 0.00000 0.00818 0.00812 0.01553 D4 -3.13623 0.00002 0.00000 -0.00558 -0.00552 3.14144 D5 -2.76107 0.00056 0.00000 -0.24642 -0.24638 -3.00745 D6 1.40802 0.00105 0.00000 -0.25231 -0.25251 1.15551 D7 -0.63572 0.00031 0.00000 -0.25784 -0.25782 -0.89354 D8 0.38248 0.00081 0.00000 -0.23321 -0.23308 0.14940 D9 -1.73162 0.00130 0.00000 -0.23910 -0.23921 -1.97083 D10 2.50783 0.00056 0.00000 -0.24463 -0.24452 2.26331 D11 -1.21057 0.00023 0.00000 0.12808 0.12802 -1.08255 D12 0.92276 0.00014 0.00000 0.12812 0.12811 1.05087 D13 2.96056 0.00066 0.00000 0.14028 0.14030 3.10087 D14 0.90260 0.00069 0.00000 0.15126 0.15102 1.05362 D15 3.03593 0.00060 0.00000 0.15130 0.15111 -3.09615 D16 -1.20945 0.00112 0.00000 0.16345 0.16330 -1.04615 D17 2.94800 -0.00029 0.00000 0.12467 0.12483 3.07283 D18 -1.20186 -0.00038 0.00000 0.12471 0.12492 -1.07694 D19 0.83595 0.00014 0.00000 0.13687 0.13711 0.97306 D20 2.37993 -0.00122 0.00000 -0.25795 -0.25802 2.12192 D21 -0.76364 -0.00139 0.00000 -0.26209 -0.26215 -1.02579 D22 0.24676 -0.00020 0.00000 -0.25109 -0.25108 -0.00432 D23 -2.89681 -0.00037 0.00000 -0.25523 -0.25522 3.13115 D24 -1.80112 -0.00050 0.00000 -0.25584 -0.25578 -2.05690 D25 1.33849 -0.00068 0.00000 -0.25998 -0.25992 1.07858 D26 -0.01057 -0.00026 0.00000 0.00879 0.00879 -0.00178 D27 3.12481 -0.00005 0.00000 0.01022 0.01022 3.13503 D28 3.13309 -0.00008 0.00000 0.01310 0.01310 -3.13700 D29 -0.01472 0.00013 0.00000 0.01453 0.01453 -0.00019 Item Value Threshold Converged? Maximum Force 0.005586 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.495692 0.001800 NO RMS Displacement 0.180448 0.001200 NO Predicted change in Energy=-5.628560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365814 0.747757 2.596460 2 6 0 0.320632 0.489011 1.307028 3 6 0 0.267598 -0.916791 0.699686 4 6 0 0.410761 -0.930783 -0.841159 5 6 0 -0.715445 -0.184079 -1.512243 6 6 0 -0.557819 0.846899 -2.312973 7 1 0 0.387718 1.753942 2.972410 8 1 0 0.305161 1.305951 0.610322 9 1 0 -1.705212 -0.553018 -1.301869 10 1 0 0.414321 1.240455 -2.549558 11 1 0 -1.394773 1.339932 -2.770575 12 1 0 0.382868 -0.033107 3.334935 13 1 0 -0.671640 -1.397025 0.959091 14 1 0 1.061698 -1.524465 1.118819 15 1 0 1.364577 -0.496503 -1.118853 16 1 0 0.405205 -1.960316 -1.191523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315914 0.000000 3 C 2.525495 1.532304 0.000000 4 C 3.825800 2.576556 1.547544 0.000000 5 C 4.349584 3.078114 2.529005 1.508728 0.000000 6 C 4.996545 3.742214 3.587203 2.502906 1.314888 7 H 1.074349 2.092379 3.508920 4.663860 5.008493 8 H 2.063978 1.073792 2.224855 2.668507 2.786953 9 H 4.601971 3.463554 2.833819 2.198250 1.077038 10 H 5.169778 3.930228 3.902924 2.762773 2.093248 11 H 5.679384 4.504833 4.460827 3.484070 2.089855 12 H 1.074889 2.094968 2.781856 4.271576 4.972345 13 H 2.890914 2.159351 1.086317 2.151714 2.753298 14 H 2.798334 2.153761 1.084221 2.148881 3.446354 15 H 4.043422 2.818857 2.164968 1.084194 2.139826 16 H 4.656612 3.499873 2.164382 1.087532 2.124556 6 7 8 9 10 6 C 0.000000 7 H 5.445369 0.000000 8 H 3.082388 2.405613 0.000000 9 H 2.073309 5.288845 3.339736 0.000000 10 H 1.075134 5.545855 3.162443 3.043959 0.000000 11 H 1.073765 6.027483 3.784361 2.415932 1.825257 12 H 5.792941 1.823456 3.036879 5.111784 6.020814 13 H 3.969201 3.886423 2.895145 2.625369 4.521751 14 H 4.474751 3.825964 2.973579 3.802529 4.639059 15 H 2.631778 4.770450 2.713162 3.075758 2.442729 16 H 3.172621 5.579817 3.731643 2.539000 3.476964 11 12 13 14 15 11 H 0.000000 12 H 6.505574 0.000000 13 H 4.682335 2.935455 0.000000 14 H 5.419078 2.756108 1.745341 0.000000 15 H 3.703335 4.584181 3.045484 2.481052 0.000000 16 H 4.077372 4.919701 2.470230 2.441030 1.751692 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 2.647819 0.663811 0.046670 2 6 0 1.365954 0.416850 -0.119044 3 6 0 0.702273 -0.945237 0.109434 4 6 0 -0.777614 -0.995518 -0.340342 5 6 0 -1.629538 -0.022494 0.436646 6 6 0 -2.338588 0.946155 -0.099916 7 1 0 3.062117 1.642025 -0.113582 8 1 0 0.715019 1.214946 -0.422947 9 1 0 -1.637857 -0.164883 1.504198 10 1 0 -2.358438 1.116334 -1.161310 11 1 0 -2.934039 1.609024 0.499263 12 1 0 3.341457 -0.099290 0.349869 13 1 0 0.747455 -1.207119 1.162743 14 1 0 1.246686 -1.710703 -0.432057 15 1 0 -0.839682 -0.781729 -1.401436 16 1 0 -1.164560 -2.000008 -0.185426 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2404283 1.8613686 1.5916492 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 216.5672235357 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= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.003907 -0.000422 0.011084 Ang= 1.35 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=4722788. 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) = -231.689367301 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0019 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 0.000724339 -0.001614352 0.000783299 2 6 -0.000616041 -0.004903215 -0.004073324 3 6 0.000565308 0.001422492 0.002346466 4 6 -0.000341146 0.003338428 -0.000146671 5 6 0.000820929 -0.001666298 -0.000275809 6 6 -0.000876455 0.002365769 -0.001695584 7 1 0.000341491 -0.000557602 -0.000798097 8 1 -0.000760700 -0.000325063 -0.001692740 9 1 0.000080459 0.000220769 0.000203660 10 1 -0.000240897 -0.000318241 0.000127122 11 1 0.000290826 0.000149517 0.000092971 12 1 -0.000298850 -0.000261672 0.000375090 13 1 -0.000323706 0.001470175 0.001154446 14 1 0.000102225 0.000144392 0.002066614 15 1 0.000056415 0.000450036 -0.000676403 16 1 0.000475804 0.000084865 0.002208958 ------------------------------------------------------------------- Cartesian Forces: Max 0.004903215 RMS 0.001411513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009193090 RMS 0.001545687 Search for a saddle point. Step number 53 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00234 0.00301 0.00413 0.02231 0.02385 Eigenvalues --- 0.03143 0.03876 0.04510 0.04713 0.05138 Eigenvalues --- 0.05455 0.06011 0.06140 0.08938 0.09532 Eigenvalues --- 0.13016 0.13330 0.15578 0.16023 0.16103 Eigenvalues --- 0.16219 0.16429 0.16613 0.21910 0.22313 Eigenvalues --- 0.22852 0.24959 0.27426 0.28696 0.34010 Eigenvalues --- 0.36094 0.36446 0.36552 0.36707 0.36733 Eigenvalues --- 0.36772 0.36836 0.36889 0.39427 0.50740 Eigenvalues --- 0.58363 0.841621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D9 D8 D7 D6 1 0.41419 0.41377 0.40835 0.40421 0.40379 D5 D3 D17 D1 D4 1 0.39837 0.02928 -0.02351 0.02169 0.01904 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25395 0.00033 0.00063 -0.00234 2 R2 -0.14154 0.00196 0.00025 0.00301 3 R3 0.30233 -0.00051 -0.00044 0.00413 4 R4 -0.27182 0.01190 0.00005 0.02231 5 R5 0.00018 -0.00109 0.00025 0.02385 6 R6 0.21587 0.00103 0.00041 0.03143 7 R7 0.09459 0.00223 -0.00033 0.03876 8 R8 0.00003 -0.00251 -0.00025 0.04510 9 R9 -0.27049 -0.00052 0.00011 0.04713 10 R10 -0.02994 -0.00077 0.00006 0.05138 11 R11 0.10402 0.00161 0.00070 0.05455 12 R12 0.25401 -0.00169 -0.00022 0.06011 13 R13 -0.00001 0.00070 -0.00005 0.06140 14 R14 -0.00003 0.00029 0.00052 0.08938 15 R15 -0.26284 0.00116 -0.00224 0.09532 16 A1 0.19561 0.00070 0.00111 0.13016 17 A2 -0.20939 0.00182 0.00219 0.13330 18 A3 0.01379 -0.00251 0.00017 0.15578 19 A4 0.01829 0.00390 -0.00013 0.16023 20 A5 -0.06124 -0.00243 0.00075 0.16103 21 A6 0.04200 -0.00160 0.00142 0.16219 22 A7 0.02035 0.01514 -0.00092 0.16429 23 A8 0.14356 -0.00287 -0.00056 0.16613 24 A9 0.01353 0.00262 0.00029 0.21910 25 A10 -0.17931 -0.01067 -0.00012 0.22313 26 A11 -0.01344 -0.00494 -0.00521 0.22852 27 A12 0.01096 -0.00024 -0.00109 0.24959 28 A13 0.03098 0.00454 -0.00718 0.27426 29 A14 -0.12561 -0.00051 0.00672 0.28696 30 A15 -0.11759 0.00490 -0.00054 0.34010 31 A16 0.22541 0.00159 0.00038 0.36094 32 A17 -0.10096 -0.00859 -0.00036 0.36446 33 A18 0.08762 -0.00217 0.00052 0.36552 34 A19 0.01850 -0.00156 0.00078 0.36707 35 A20 0.04255 -0.00047 0.00107 0.36733 36 A21 -0.06144 0.00199 -0.00098 0.36772 37 A22 -0.06088 0.00145 0.00021 0.36836 38 A23 -0.00581 -0.00086 0.00073 0.36889 39 A24 0.06704 -0.00061 -0.00102 0.39427 40 D1 0.03628 0.02169 -0.00340 0.50740 41 D2 -0.03913 0.01145 -0.00173 0.58363 42 D3 0.12723 0.02928 0.00090 0.84162 43 D4 0.05183 0.01904 0.000001000.00000 44 D5 -0.05435 0.39837 0.000001000.00000 45 D6 0.05795 0.40379 0.000001000.00000 46 D7 -0.04799 0.40421 0.000001000.00000 47 D8 0.01985 0.40835 0.000001000.00000 48 D9 0.13215 0.41377 0.000001000.00000 49 D10 0.02621 0.41419 0.000001000.00000 50 D11 -0.17880 -0.01375 0.000001000.00000 51 D12 0.04039 -0.00906 0.000001000.00000 52 D13 0.00575 -0.00915 0.000001000.00000 53 D14 -0.11177 -0.01505 0.000001000.00000 54 D15 0.10743 -0.01037 0.000001000.00000 55 D16 0.07279 -0.01045 0.000001000.00000 56 D17 -0.19980 -0.02351 0.000001000.00000 57 D18 0.01940 -0.01883 0.000001000.00000 58 D19 -0.01524 -0.01891 0.000001000.00000 59 D20 0.10886 -0.00560 0.000001000.00000 60 D21 0.03499 -0.01323 0.000001000.00000 61 D22 0.09086 -0.00912 0.000001000.00000 62 D23 0.01698 -0.01675 0.000001000.00000 63 D24 -0.08507 -0.00232 0.000001000.00000 64 D25 -0.15895 -0.00995 0.000001000.00000 65 D26 -0.07880 -0.00204 0.000001000.00000 66 D27 0.01322 -0.00597 0.000001000.00000 67 D28 -0.00224 0.00591 0.000001000.00000 68 D29 0.08978 0.00198 0.000001000.00000 RFO step: Lambda0=1.594764275D-04 Lambda=-7.12641072D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05907394 RMS(Int)= 0.00225678 Iteration 2 RMS(Cart)= 0.00302056 RMS(Int)= 0.00005410 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00005403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48672 -0.00010 0.00000 -0.00004 -0.00004 2.48667 R2 2.03022 -0.00079 0.00000 -0.00262 -0.00262 2.02760 R3 2.03125 0.00044 0.00000 0.00160 0.00160 2.03285 R4 2.89564 -0.00919 0.00000 -0.03354 -0.03354 2.86210 R5 2.02917 0.00086 0.00000 0.00282 0.00282 2.03199 R6 2.92443 0.00014 0.00000 -0.00038 -0.00038 2.92406 R7 2.05284 -0.00009 0.00000 -0.00059 -0.00059 2.05226 R8 2.04888 0.00079 0.00000 0.00271 0.00271 2.05159 R9 2.85108 0.00100 0.00000 0.00320 0.00320 2.85428 R10 2.04883 0.00040 0.00000 0.00137 0.00137 2.05020 R11 2.05514 -0.00079 0.00000 -0.00209 -0.00209 2.05305 R12 2.48478 0.00252 0.00000 0.00467 0.00467 2.48945 R13 2.03531 -0.00011 0.00000 -0.00038 -0.00038 2.03493 R14 2.03171 -0.00036 0.00000 -0.00102 -0.00102 2.03069 R15 2.02912 -0.00020 0.00000 -0.00099 -0.00099 2.02813 A1 2.12674 -0.00079 0.00000 -0.00409 -0.00409 2.12265 A2 2.13046 0.00048 0.00000 0.00125 0.00125 2.13171 A3 2.02599 0.00031 0.00000 0.00284 0.00284 2.02883 A4 2.17726 -0.00216 0.00000 -0.00777 -0.00778 2.16948 A5 2.07907 0.00263 0.00000 0.01204 0.01203 2.09110 A6 2.02675 -0.00047 0.00000 -0.00417 -0.00418 2.02258 A7 1.98202 -0.00423 0.00000 -0.02017 -0.02013 1.96189 A8 1.91862 0.00004 0.00000 -0.00635 -0.00627 1.91236 A9 1.91307 0.00020 0.00000 -0.00488 -0.00478 1.90829 A10 1.88993 0.00247 0.00000 0.01559 0.01544 1.90538 A11 1.88818 0.00242 0.00000 0.01610 0.01597 1.90414 A12 1.86834 -0.00067 0.00000 0.00136 0.00113 1.86947 A13 1.94910 0.00180 0.00000 0.00890 0.00891 1.95801 A14 1.91005 0.00045 0.00000 0.00304 0.00303 1.91308 A15 1.90589 -0.00247 0.00000 -0.01822 -0.01823 1.88766 A16 1.92253 -0.00111 0.00000 -0.00442 -0.00444 1.91808 A17 1.89802 0.00081 0.00000 0.00986 0.00991 1.90793 A18 1.87672 0.00045 0.00000 0.00037 0.00036 1.87707 A19 2.17663 0.00128 0.00000 0.00627 0.00626 2.18289 A20 2.01480 -0.00063 0.00000 -0.00222 -0.00224 2.01256 A21 2.09174 -0.00065 0.00000 -0.00400 -0.00401 2.08773 A22 2.12871 -0.00042 0.00000 -0.00326 -0.00326 2.12544 A23 2.12481 0.00045 0.00000 0.00277 0.00277 2.12758 A24 2.02966 -0.00003 0.00000 0.00050 0.00050 2.03016 D1 -3.12595 -0.00041 0.00000 -0.01685 -0.01687 3.14037 D2 -0.00003 -0.00024 0.00000 -0.00889 -0.00887 -0.00891 D3 0.01553 -0.00035 0.00000 -0.01555 -0.01557 -0.00004 D4 3.14144 -0.00018 0.00000 -0.00759 -0.00757 3.13387 D5 -3.00745 0.00045 0.00000 -0.09989 -0.09990 -3.10735 D6 1.15551 0.00015 0.00000 -0.10142 -0.10149 1.05402 D7 -0.89354 0.00083 0.00000 -0.09644 -0.09641 -0.98995 D8 0.14940 0.00025 0.00000 -0.10777 -0.10775 0.04165 D9 -1.97083 -0.00004 0.00000 -0.10930 -0.10933 -2.08016 D10 2.26331 0.00063 0.00000 -0.10432 -0.10426 2.15905 D11 -1.08255 0.00003 0.00000 -0.02642 -0.02645 -1.10900 D12 1.05087 0.00014 0.00000 -0.02397 -0.02397 1.02690 D13 3.10087 -0.00048 0.00000 -0.03230 -0.03228 3.06859 D14 1.05362 -0.00095 0.00000 -0.03669 -0.03683 1.01679 D15 -3.09615 -0.00084 0.00000 -0.03424 -0.03435 -3.13049 D16 -1.04615 -0.00146 0.00000 -0.04258 -0.04266 -1.08880 D17 3.07283 0.00083 0.00000 -0.01848 -0.01841 3.05442 D18 -1.07694 0.00094 0.00000 -0.01603 -0.01593 -1.09287 D19 0.97306 0.00031 0.00000 -0.02437 -0.02424 0.94882 D20 2.12192 0.00072 0.00000 0.02682 0.02679 2.14871 D21 -1.02579 0.00097 0.00000 0.03653 0.03651 -0.98928 D22 -0.00432 -0.00031 0.00000 0.01998 0.01998 0.01566 D23 3.13115 -0.00006 0.00000 0.02969 0.02970 -3.12233 D24 -2.05690 -0.00069 0.00000 0.01624 0.01625 -2.04064 D25 1.07858 -0.00044 0.00000 0.02595 0.02598 1.10455 D26 -0.00178 0.00020 0.00000 0.00722 0.00721 0.00543 D27 3.13503 0.00026 0.00000 0.00769 0.00769 -3.14047 D28 -3.13700 -0.00006 0.00000 -0.00291 -0.00291 -3.13991 D29 -0.00019 0.00000 0.00000 -0.00243 -0.00243 -0.00262 Item Value Threshold Converged? Maximum Force 0.009193 0.000450 NO RMS Force 0.001546 0.000300 NO Maximum Displacement 0.299455 0.001800 NO RMS Displacement 0.059094 0.001200 NO Predicted change in Energy=-2.781412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328413 0.734974 2.584846 2 6 0 0.371782 0.472669 1.296092 3 6 0 0.290804 -0.919516 0.705209 4 6 0 0.417215 -0.914032 -0.836953 5 6 0 -0.721796 -0.176169 -1.499961 6 6 0 -0.586164 0.846509 -2.319208 7 1 0 0.390669 1.739453 2.956855 8 1 0 0.463626 1.277942 0.589456 9 1 0 -1.706944 -0.538543 -1.259643 10 1 0 0.380021 1.235331 -2.583894 11 1 0 -1.433180 1.334719 -2.761999 12 1 0 0.230079 -0.040672 3.323706 13 1 0 -0.653031 -1.378697 0.984025 14 1 0 1.081332 -1.534432 1.124249 15 1 0 1.363268 -0.466698 -1.123179 16 1 0 0.425368 -1.944977 -1.179602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315891 0.000000 3 C 2.504353 1.514556 0.000000 4 C 3.799449 2.544580 1.547344 0.000000 5 C 4.314947 3.071615 2.537853 1.510420 0.000000 6 C 4.989853 3.758698 3.610404 2.510648 1.317358 7 H 1.072961 2.088834 3.485684 4.629758 4.976986 8 H 2.072360 1.075283 2.207280 2.615635 2.808082 9 H 4.532617 3.446076 2.827859 2.198115 1.076839 10 H 5.193158 3.954240 3.933132 2.770009 2.093143 11 H 5.661418 4.524281 4.480539 3.490937 2.093225 12 H 1.075738 2.096382 2.762713 4.255451 4.918556 13 H 2.827272 2.138968 1.086007 2.162707 2.760614 14 H 2.801862 2.135755 1.085657 2.161542 3.461593 15 H 4.032913 2.778189 2.167539 1.084919 2.138660 16 H 4.621969 3.460773 2.149928 1.086427 2.132439 6 7 8 9 10 6 C 0.000000 7 H 5.439522 0.000000 8 H 3.122262 2.413067 0.000000 9 H 2.072967 5.231453 3.380852 0.000000 10 H 1.074595 5.563646 3.174738 3.042317 0.000000 11 H 1.073242 6.016272 3.851408 2.416843 1.824636 12 H 5.770254 1.824613 3.044571 5.000703 6.045694 13 H 3.983386 3.834609 2.908666 2.617373 4.542069 14 H 4.506309 3.814942 2.928654 3.801213 4.681213 15 H 2.637287 4.739170 2.605042 3.074083 2.448952 16 H 3.180297 5.539540 3.676715 2.555625 3.476845 11 12 13 14 15 11 H 0.000000 12 H 6.457084 0.000000 13 H 4.690837 2.836248 0.000000 14 H 5.445890 2.791696 1.746978 0.000000 15 H 3.708228 4.608732 3.055735 2.504092 0.000000 16 H 4.088348 4.893291 2.482921 2.430343 1.751613 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 2.622832 0.685631 0.073536 2 6 0 1.361768 0.400714 -0.171634 3 6 0 0.721471 -0.944007 0.103367 4 6 0 -0.761988 -0.991463 -0.334093 5 6 0 -1.617676 -0.020728 0.444906 6 6 0 -2.358454 0.930320 -0.086306 7 1 0 3.032429 1.654148 -0.139653 8 1 0 0.715199 1.152096 -0.588296 9 1 0 -1.594132 -0.142067 1.514629 10 1 0 -2.408826 1.081396 -1.149035 11 1 0 -2.947582 1.594115 0.517146 12 1 0 3.300592 -0.034938 0.496186 13 1 0 0.787899 -1.168477 1.163844 14 1 0 1.271750 -1.718385 -0.422164 15 1 0 -0.835607 -0.779145 -1.395484 16 1 0 -1.129439 -2.001539 -0.175828 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2504038 1.8665453 1.6009973 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 216.9086188630 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= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004194 -0.000909 -0.003846 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=4722815. 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) = -231.689449780 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0018 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 0.000519633 0.000621402 0.000162059 2 6 -0.000161484 0.001567757 0.001037252 3 6 -0.000283994 -0.000427461 -0.000692843 4 6 0.000357168 -0.000793366 -0.000284572 5 6 -0.000088792 0.000212907 0.000314060 6 6 0.000420698 -0.000939768 0.000855010 7 1 -0.000005647 0.000251728 0.000313001 8 1 -0.000277270 0.000140057 0.000571214 9 1 -0.000096496 -0.000113154 0.000013551 10 1 0.000118912 0.000139528 -0.000029867 11 1 -0.000077814 -0.000154284 0.000013931 12 1 -0.000041858 0.000157128 -0.000254995 13 1 -0.000121783 -0.000227900 -0.000658323 14 1 -0.000200304 -0.000327918 -0.000650739 15 1 0.000052493 -0.000136872 0.000151866 16 1 -0.000113464 0.000030216 -0.000860606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567757 RMS 0.000465461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003232006 RMS 0.000602568 Search for a saddle point. Step number 54 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00439 0.00285 0.00408 0.02236 0.02384 Eigenvalues --- 0.03142 0.03870 0.04517 0.04701 0.05133 Eigenvalues --- 0.05467 0.06028 0.06155 0.08924 0.09552 Eigenvalues --- 0.12952 0.13372 0.15575 0.16024 0.16107 Eigenvalues --- 0.16226 0.16434 0.16612 0.21907 0.22311 Eigenvalues --- 0.22961 0.24943 0.27536 0.28926 0.34011 Eigenvalues --- 0.36092 0.36447 0.36552 0.36707 0.36735 Eigenvalues --- 0.36776 0.36836 0.36890 0.39427 0.50234 Eigenvalues --- 0.58378 0.841461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D9 D8 D7 D6 1 0.42679 0.41469 0.41216 0.40150 0.38940 D5 D3 D1 D12 D18 1 0.38688 0.04557 0.03378 0.03183 0.03077 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25397 -0.00164 0.00023 -0.00439 2 R2 -0.14147 -0.00118 -0.00010 0.00285 3 R3 0.30230 0.00242 -0.00014 0.00408 4 R4 -0.27083 -0.02511 0.00017 0.02236 5 R5 0.00009 0.00115 -0.00004 0.02384 6 R6 0.21589 0.00149 0.00008 0.03142 7 R7 0.09461 0.00241 -0.00010 0.03870 8 R8 -0.00005 -0.00084 0.00004 0.04517 9 R9 -0.27060 0.01061 0.00000 0.04701 10 R10 -0.02998 -0.00035 -0.00012 0.05133 11 R11 0.10409 0.00028 -0.00019 0.05467 12 R12 0.25388 0.00526 -0.00009 0.06028 13 R13 0.00000 -0.00027 -0.00005 0.06155 14 R14 0.00000 -0.00125 -0.00024 0.08924 15 R15 -0.26283 0.00087 0.00085 0.09552 16 A1 0.19571 -0.00458 -0.00049 0.12952 17 A2 -0.20947 0.00511 -0.00079 0.13372 18 A3 0.01367 -0.00054 -0.00004 0.15575 19 A4 0.01868 -0.00907 0.00006 0.16024 20 A5 -0.06145 0.01332 -0.00030 0.16107 21 A6 0.04230 -0.00442 -0.00040 0.16226 22 A7 0.02017 0.00172 0.00038 0.16434 23 A8 0.14245 -0.01028 0.00021 0.16612 24 A9 0.01318 -0.00844 0.00009 0.21907 25 A10 -0.17842 0.00279 0.00013 0.22311 26 A11 -0.01220 0.01527 0.00206 0.22961 27 A12 0.01385 -0.00107 0.00046 0.24943 28 A13 0.03115 0.02590 0.00204 0.27536 29 A14 -0.12681 -0.00020 -0.00338 0.28926 30 A15 -0.11699 -0.01974 0.00023 0.34011 31 A16 0.22499 -0.00783 0.00006 0.36092 32 A17 -0.10121 0.00024 0.00023 0.36447 33 A18 0.08568 0.00048 -0.00011 0.36552 34 A19 0.01852 0.00689 -0.00020 0.36707 35 A20 0.04283 -0.00301 -0.00030 0.36735 36 A21 -0.06112 -0.00386 0.00050 0.36776 37 A22 -0.06080 -0.00301 -0.00003 0.36836 38 A23 -0.00590 0.00358 -0.00023 0.36890 39 A24 0.06702 -0.00059 0.00026 0.39427 40 D1 0.03712 0.03378 0.00030 0.50234 41 D2 -0.03920 0.00749 0.00119 0.58378 42 D3 0.12804 0.04557 -0.00047 0.84146 43 D4 0.05173 0.01928 0.000001000.00000 44 D5 -0.05227 0.38688 0.000001000.00000 45 D6 0.06122 0.38940 0.000001000.00000 46 D7 -0.04522 0.40150 0.000001000.00000 47 D8 0.02174 0.41216 0.000001000.00000 48 D9 0.13523 0.41469 0.000001000.00000 49 D10 0.02879 0.42679 0.000001000.00000 50 D11 -0.17754 0.02435 0.000001000.00000 51 D12 0.04096 0.03183 0.000001000.00000 52 D13 0.00740 0.02111 0.000001000.00000 53 D14 -0.10831 0.01440 0.000001000.00000 54 D15 0.11019 0.02187 0.000001000.00000 55 D16 0.07664 0.01115 0.000001000.00000 56 D17 -0.19902 0.02329 0.000001000.00000 57 D18 0.01948 0.03077 0.000001000.00000 58 D19 -0.01407 0.02005 0.000001000.00000 59 D20 0.10887 -0.00745 0.000001000.00000 60 D21 0.03488 -0.01555 0.000001000.00000 61 D22 0.08995 -0.01936 0.000001000.00000 62 D23 0.01596 -0.02746 0.000001000.00000 63 D24 -0.08614 -0.01549 0.000001000.00000 64 D25 -0.16013 -0.02359 0.000001000.00000 65 D26 -0.07916 0.00046 0.000001000.00000 66 D27 0.01285 -0.00574 0.000001000.00000 67 D28 -0.00201 0.00889 0.000001000.00000 68 D29 0.09000 0.00269 0.000001000.00000 RFO step: Lambda0=1.226933057D-05 Lambda=-1.07290776D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01811926 RMS(Int)= 0.00017687 Iteration 2 RMS(Cart)= 0.00020898 RMS(Int)= 0.00000779 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48667 0.00041 0.00000 0.00072 0.00072 2.48740 R2 2.02760 0.00034 0.00000 0.00108 0.00108 2.02868 R3 2.03285 -0.00028 0.00000 -0.00095 -0.00095 2.03190 R4 2.86210 0.00323 0.00000 0.01242 0.01242 2.87452 R5 2.03199 -0.00029 0.00000 -0.00075 -0.00075 2.03124 R6 2.92406 -0.00013 0.00000 -0.00025 -0.00025 2.92381 R7 2.05226 0.00003 0.00000 -0.00019 -0.00019 2.05207 R8 2.05159 -0.00021 0.00000 -0.00042 -0.00042 2.05117 R9 2.85428 -0.00114 0.00000 -0.00398 -0.00398 2.85030 R10 2.05020 -0.00005 0.00000 -0.00007 -0.00007 2.05013 R11 2.05305 0.00024 0.00000 0.00037 0.00037 2.05342 R12 2.48945 -0.00122 0.00000 -0.00224 -0.00224 2.48720 R13 2.03493 0.00013 0.00000 0.00031 0.00031 2.03524 R14 2.03069 0.00016 0.00000 0.00051 0.00051 2.03120 R15 2.02813 -0.00001 0.00000 0.00018 0.00018 2.02832 A1 2.12265 0.00033 0.00000 0.00161 0.00161 2.12426 A2 2.13171 -0.00025 0.00000 -0.00087 -0.00087 2.13084 A3 2.02883 -0.00009 0.00000 -0.00073 -0.00074 2.02809 A4 2.16948 0.00093 0.00000 0.00421 0.00420 2.17369 A5 2.09110 -0.00099 0.00000 -0.00530 -0.00530 2.08580 A6 2.02258 0.00006 0.00000 0.00113 0.00112 2.02370 A7 1.96189 0.00121 0.00000 0.00518 0.00518 1.96708 A8 1.91236 0.00000 0.00000 0.00242 0.00243 1.91478 A9 1.90829 0.00012 0.00000 0.00340 0.00341 1.91170 A10 1.90538 -0.00069 0.00000 -0.00421 -0.00423 1.90115 A11 1.90414 -0.00095 0.00000 -0.00725 -0.00727 1.89688 A12 1.86947 0.00026 0.00000 0.00018 0.00015 1.86962 A13 1.95801 -0.00131 0.00000 -0.00685 -0.00685 1.95116 A14 1.91308 0.00004 0.00000 0.00027 0.00026 1.91334 A15 1.88766 0.00116 0.00000 0.00792 0.00791 1.89556 A16 1.91808 0.00067 0.00000 0.00288 0.00288 1.92096 A17 1.90793 -0.00022 0.00000 -0.00299 -0.00298 1.90495 A18 1.87707 -0.00029 0.00000 -0.00095 -0.00095 1.87612 A19 2.18289 -0.00066 0.00000 -0.00269 -0.00269 2.18019 A20 2.01256 0.00028 0.00000 0.00061 0.00061 2.01317 A21 2.08773 0.00038 0.00000 0.00208 0.00208 2.08981 A22 2.12544 0.00019 0.00000 0.00151 0.00151 2.12695 A23 2.12758 -0.00025 0.00000 -0.00144 -0.00144 2.12613 A24 2.03016 0.00006 0.00000 -0.00007 -0.00007 2.03009 D1 3.14037 -0.00003 0.00000 -0.00538 -0.00537 3.13500 D2 -0.00891 0.00004 0.00000 0.00122 0.00121 -0.00769 D3 -0.00004 -0.00009 0.00000 -0.00688 -0.00688 -0.00692 D4 3.13387 -0.00002 0.00000 -0.00029 -0.00029 3.13358 D5 -3.10735 0.00031 0.00000 -0.01595 -0.01594 -3.12329 D6 1.05402 0.00038 0.00000 -0.01576 -0.01576 1.03826 D7 -0.98995 -0.00001 0.00000 -0.01935 -0.01934 -1.00929 D8 0.04165 0.00025 0.00000 -0.02228 -0.02229 0.01936 D9 -2.08016 0.00032 0.00000 -0.02210 -0.02211 -2.10227 D10 2.15905 -0.00007 0.00000 -0.02569 -0.02569 2.13336 D11 -1.10900 -0.00014 0.00000 -0.01510 -0.01510 -1.12410 D12 1.02690 -0.00015 0.00000 -0.01589 -0.01589 1.01101 D13 3.06859 0.00018 0.00000 -0.01239 -0.01238 3.05621 D14 1.01679 0.00018 0.00000 -0.01153 -0.01155 1.00525 D15 -3.13049 0.00017 0.00000 -0.01232 -0.01234 3.14035 D16 -1.08880 0.00050 0.00000 -0.00882 -0.00882 -1.09763 D17 3.05442 -0.00043 0.00000 -0.01777 -0.01776 3.03666 D18 -1.09287 -0.00044 0.00000 -0.01856 -0.01855 -1.11142 D19 0.94882 -0.00011 0.00000 -0.01506 -0.01504 0.93379 D20 2.14871 -0.00031 0.00000 -0.01320 -0.01321 2.13551 D21 -0.98928 -0.00035 0.00000 -0.01221 -0.01222 -1.00150 D22 0.01566 0.00006 0.00000 -0.01089 -0.01089 0.00476 D23 -3.12233 0.00003 0.00000 -0.00991 -0.00991 -3.13224 D24 -2.04064 0.00016 0.00000 -0.00966 -0.00965 -2.05030 D25 1.10455 0.00012 0.00000 -0.00867 -0.00867 1.09589 D26 0.00543 -0.00007 0.00000 0.00087 0.00087 0.00630 D27 -3.14047 -0.00009 0.00000 0.00104 0.00104 -3.13942 D28 -3.13991 -0.00003 0.00000 -0.00016 -0.00016 -3.14007 D29 -0.00262 -0.00005 0.00000 0.00001 0.00001 -0.00261 Item Value Threshold Converged? Maximum Force 0.003232 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.083346 0.001800 NO RMS Displacement 0.018140 0.001200 NO Predicted change in Energy=-4.762942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323450 0.743161 2.585100 2 6 0 0.384362 0.477096 1.297437 3 6 0 0.290486 -0.918507 0.699680 4 6 0 0.420372 -0.917816 -0.842072 5 6 0 -0.722914 -0.186375 -1.500024 6 6 0 -0.592396 0.844810 -2.307447 7 1 0 0.400836 1.746792 2.958208 8 1 0 0.507731 1.281981 0.595779 9 1 0 -1.705313 -0.560524 -1.265843 10 1 0 0.371200 1.245192 -2.565336 11 1 0 -1.442593 1.329998 -2.747692 12 1 0 0.193486 -0.028692 3.322316 13 1 0 -0.658067 -1.370950 0.973061 14 1 0 1.074363 -1.544395 1.114368 15 1 0 1.364617 -0.466581 -1.128012 16 1 0 0.431846 -1.947329 -1.189525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316274 0.000000 3 C 2.513372 1.521130 0.000000 4 C 3.809692 2.554326 1.547214 0.000000 5 C 4.318236 3.080917 2.530158 1.508314 0.000000 6 C 4.978566 3.752927 3.596050 2.505967 1.316171 7 H 1.073533 2.090588 3.495275 4.641406 4.987563 8 H 2.069223 1.074888 2.213626 2.629479 2.839533 9 H 4.543704 3.466094 2.823942 2.196765 1.077004 10 H 5.175066 3.938421 3.917708 2.765983 2.093170 11 H 5.648182 4.519765 4.465838 3.486358 2.091411 12 H 1.075237 2.095803 2.771173 4.264288 4.911173 13 H 2.833993 2.146428 1.085907 2.159414 2.742913 14 H 2.821318 2.143838 1.085433 2.155914 3.451010 15 H 4.041622 2.781048 2.167591 1.084884 2.138853 16 H 4.636624 3.473482 2.155818 1.086624 2.128578 6 7 8 9 10 6 C 0.000000 7 H 5.433894 0.000000 8 H 3.135302 2.410093 0.000000 9 H 2.073279 5.253778 3.428998 0.000000 10 H 1.074863 5.546352 3.164276 3.043222 0.000000 11 H 1.073339 6.010761 3.871029 2.416397 1.824908 12 H 5.751073 1.824256 3.041483 4.993945 6.026509 13 H 3.959247 3.844789 2.922237 2.601193 4.519274 14 H 4.493907 3.832140 2.928892 3.789460 4.670809 15 H 2.634523 4.746060 2.600611 3.074458 2.446005 16 H 3.177242 5.554384 3.690734 2.548824 3.476885 11 12 13 14 15 11 H 0.000000 12 H 6.431780 0.000000 13 H 4.664183 2.836512 0.000000 14 H 5.432560 2.819279 1.746815 0.000000 15 H 3.705602 4.622630 3.053463 2.504835 0.000000 16 H 4.084395 4.908635 2.489357 2.425511 1.751132 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 2.625541 0.680960 0.081637 2 6 0 1.367904 0.395173 -0.181519 3 6 0 0.710440 -0.946600 0.103476 4 6 0 -0.771534 -0.991422 -0.338810 5 6 0 -1.619589 -0.021594 0.445566 6 6 0 -2.343445 0.943170 -0.081283 7 1 0 3.044822 1.643023 -0.144437 8 1 0 0.737387 1.142520 -0.627955 9 1 0 -1.604530 -0.155581 1.514097 10 1 0 -2.384515 1.106794 -1.142826 11 1 0 -2.928375 1.607724 0.525580 12 1 0 3.290773 -0.032373 0.534140 13 1 0 0.767726 -1.164196 1.165815 14 1 0 1.251485 -1.732906 -0.413397 15 1 0 -0.842029 -0.774128 -1.399369 16 1 0 -1.148643 -1.998996 -0.186048 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2016279 1.8694035 1.6025739 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 216.8363473807 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000781 0.000387 0.002338 Ang= -0.29 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=4722818. 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) = -231.689460955 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0018 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 0.000158174 -0.000271398 -0.000227917 2 6 0.000250731 -0.000727843 -0.000351051 3 6 0.000222327 0.000217797 0.000354200 4 6 0.000032241 0.000230852 0.000028742 5 6 0.000020732 0.000084149 0.000014582 6 6 -0.000209987 0.000473028 -0.000337582 7 1 -0.000075952 -0.000103430 -0.000132480 8 1 -0.000299288 -0.000040084 -0.000256972 9 1 0.000048443 0.000023420 -0.000051858 10 1 -0.000063130 -0.000046654 0.000057486 11 1 0.000044956 0.000020502 -0.000053773 12 1 0.000022152 -0.000083518 0.000081802 13 1 -0.000066880 0.000115974 0.000023181 14 1 -0.000075245 0.000230643 0.000526344 15 1 -0.000046552 0.000011894 0.000018137 16 1 0.000037277 -0.000135334 0.000307160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727843 RMS 0.000215557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001470047 RMS 0.000276384 Search for a saddle point. Step number 55 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00609 0.00167 0.00422 0.02248 0.02385 Eigenvalues --- 0.03158 0.03883 0.04520 0.04713 0.05134 Eigenvalues --- 0.05477 0.06020 0.06133 0.08933 0.09644 Eigenvalues --- 0.13021 0.13388 0.15570 0.16024 0.16114 Eigenvalues --- 0.16243 0.16450 0.16610 0.21907 0.22311 Eigenvalues --- 0.23239 0.24936 0.27709 0.30019 0.34017 Eigenvalues --- 0.36090 0.36451 0.36554 0.36708 0.36736 Eigenvalues --- 0.36789 0.36836 0.36893 0.39427 0.49911 Eigenvalues --- 0.58486 0.841401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D8 D10 D6 D5 1 0.38984 0.38662 0.38475 0.38278 0.37955 D7 D20 D21 D24 D25 1 0.37769 0.12282 0.11742 0.11132 0.10592 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25393 0.00468 0.00024 -0.00609 2 R2 -0.14150 0.00245 -0.00016 0.00167 3 R3 0.30231 -0.00209 0.00011 0.00422 4 R4 -0.27118 0.02665 -0.00010 0.02248 5 R5 0.00011 -0.00131 -0.00005 0.02385 6 R6 0.21589 -0.00037 -0.00014 0.03158 7 R7 0.09461 0.00140 0.00010 0.03883 8 R8 -0.00004 -0.00107 0.00005 0.04520 9 R9 -0.27047 -0.01145 -0.00014 0.04713 10 R10 -0.02997 0.00068 0.00006 0.05134 11 R11 0.10407 -0.00064 0.00010 0.05477 12 R12 0.25394 -0.00567 0.00003 0.06020 13 R13 0.00000 0.00171 0.00001 0.06133 14 R14 -0.00001 0.00158 0.00010 0.08933 15 R15 -0.26282 -0.00033 -0.00035 0.09644 16 A1 0.19569 0.00181 0.00033 0.13021 17 A2 -0.20939 0.00106 0.00017 0.13388 18 A3 0.01373 -0.00287 -0.00004 0.15570 19 A4 0.01869 0.00632 -0.00004 0.16024 20 A5 -0.06116 -0.00717 0.00010 0.16114 21 A6 0.04240 0.00085 0.00017 0.16243 22 A7 0.02039 0.02194 -0.00017 0.16450 23 A8 0.14267 -0.00697 -0.00001 0.16610 24 A9 0.01318 0.01448 0.00003 0.21907 25 A10 -0.17879 -0.01027 0.00001 0.22311 26 A11 -0.01255 -0.02096 -0.00069 0.23239 27 A12 0.01261 0.00055 -0.00008 0.24936 28 A13 0.03110 0.00107 -0.00045 0.27709 29 A14 -0.12614 0.01020 -0.00179 0.30019 30 A15 -0.11735 0.00039 -0.00016 0.34017 31 A16 0.22505 0.01063 0.00002 0.36090 32 A17 -0.10149 -0.01906 -0.00012 0.36451 33 A18 0.08655 -0.00375 0.00008 0.36554 34 A19 0.01862 -0.00765 0.00001 0.36708 35 A20 0.04283 0.00252 0.00001 0.36736 36 A21 -0.06116 0.00516 -0.00021 0.36789 37 A22 -0.06084 0.00298 0.00006 0.36836 38 A23 -0.00587 -0.00356 0.00010 0.36893 39 A24 0.06701 0.00060 0.00000 0.39427 40 D1 0.03730 0.00996 -0.00047 0.49911 41 D2 -0.03926 0.00267 -0.00068 0.58486 42 D3 0.12827 0.02672 0.00005 0.84140 43 D4 0.05171 0.01943 0.000001000.00000 44 D5 -0.05175 0.37955 0.000001000.00000 45 D6 0.06153 0.38278 0.000001000.00000 46 D7 -0.04486 0.37769 0.000001000.00000 47 D8 0.02241 0.38662 0.000001000.00000 48 D9 0.13568 0.38984 0.000001000.00000 49 D10 0.02930 0.38475 0.000001000.00000 50 D11 -0.17678 0.05791 0.000001000.00000 51 D12 0.04211 0.07928 0.000001000.00000 52 D13 0.00788 0.08073 0.000001000.00000 53 D14 -0.10823 0.05638 0.000001000.00000 54 D15 0.11066 0.07775 0.000001000.00000 55 D16 0.07643 0.07920 0.000001000.00000 56 D17 -0.19804 0.03987 0.000001000.00000 57 D18 0.02085 0.06124 0.000001000.00000 58 D19 -0.01338 0.06269 0.000001000.00000 59 D20 0.10871 0.12282 0.000001000.00000 60 D21 0.03475 0.11742 0.000001000.00000 61 D22 0.09056 0.10163 0.000001000.00000 62 D23 0.01660 0.09623 0.000001000.00000 63 D24 -0.08565 0.11132 0.000001000.00000 64 D25 -0.15961 0.10592 0.000001000.00000 65 D26 -0.07922 -0.00611 0.000001000.00000 66 D27 0.01278 0.00122 0.000001000.00000 67 D28 -0.00197 -0.00050 0.000001000.00000 68 D29 0.09003 0.00684 0.000001000.00000 RFO step: Lambda0=9.841216144D-06 Lambda=-3.69802416D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02367330 RMS(Int)= 0.00029491 Iteration 2 RMS(Cart)= 0.00039953 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48740 -0.00037 0.00000 -0.00084 -0.00084 2.48656 R2 2.02868 -0.00015 0.00000 -0.00059 -0.00059 2.02809 R3 2.03190 0.00011 0.00000 0.00057 0.00057 2.03248 R4 2.87452 -0.00147 0.00000 -0.00635 -0.00635 2.86817 R5 2.03124 0.00010 0.00000 0.00009 0.00009 2.03133 R6 2.92381 0.00001 0.00000 0.00069 0.00069 2.92450 R7 2.05207 0.00002 0.00000 0.00005 0.00005 2.05212 R8 2.05117 0.00001 0.00000 -0.00004 -0.00004 2.05113 R9 2.85030 0.00055 0.00000 0.00226 0.00226 2.85256 R10 2.05013 -0.00004 0.00000 -0.00027 -0.00027 2.04986 R11 2.05342 0.00003 0.00000 0.00005 0.00005 2.05348 R12 2.48720 0.00053 0.00000 0.00143 0.00143 2.48863 R13 2.03524 -0.00006 0.00000 -0.00031 -0.00031 2.03494 R14 2.03120 -0.00009 0.00000 -0.00036 -0.00036 2.03084 R15 2.02832 0.00000 0.00000 -0.00002 -0.00002 2.02830 A1 2.12426 -0.00011 0.00000 -0.00048 -0.00048 2.12378 A2 2.13084 0.00006 0.00000 -0.00008 -0.00008 2.13076 A3 2.02809 0.00005 0.00000 0.00055 0.00055 2.02865 A4 2.17369 -0.00037 0.00000 -0.00230 -0.00230 2.17139 A5 2.08580 0.00041 0.00000 0.00246 0.00246 2.08826 A6 2.02370 -0.00004 0.00000 -0.00017 -0.00017 2.02353 A7 1.96708 -0.00073 0.00000 -0.00402 -0.00401 1.96307 A8 1.91478 0.00013 0.00000 0.00002 0.00002 1.91481 A9 1.91170 -0.00009 0.00000 -0.00300 -0.00299 1.90870 A10 1.90115 0.00028 0.00000 0.00176 0.00176 1.90291 A11 1.89688 0.00058 0.00000 0.00525 0.00524 1.90212 A12 1.86962 -0.00013 0.00000 0.00026 0.00025 1.86987 A13 1.95116 0.00034 0.00000 0.00081 0.00081 1.95197 A14 1.91334 -0.00006 0.00000 -0.00200 -0.00200 1.91134 A15 1.89556 -0.00036 0.00000 -0.00194 -0.00195 1.89362 A16 1.92096 -0.00019 0.00000 -0.00180 -0.00180 1.91916 A17 1.90495 0.00017 0.00000 0.00367 0.00367 1.90863 A18 1.87612 0.00010 0.00000 0.00132 0.00132 1.87744 A19 2.18019 0.00031 0.00000 0.00175 0.00175 2.18194 A20 2.01317 -0.00013 0.00000 -0.00047 -0.00047 2.01270 A21 2.08981 -0.00018 0.00000 -0.00128 -0.00128 2.08853 A22 2.12695 -0.00009 0.00000 -0.00099 -0.00100 2.12596 A23 2.12613 0.00011 0.00000 0.00091 0.00091 2.12705 A24 2.03009 -0.00002 0.00000 0.00008 0.00008 2.03017 D1 3.13500 0.00011 0.00000 0.00473 0.00473 3.13973 D2 -0.00769 0.00002 0.00000 0.00022 0.00022 -0.00747 D3 -0.00692 0.00007 0.00000 0.00244 0.00244 -0.00447 D4 3.13358 -0.00001 0.00000 -0.00206 -0.00206 3.13151 D5 -3.12329 0.00003 0.00000 -0.00585 -0.00585 -3.12914 D6 1.03826 0.00008 0.00000 -0.00539 -0.00539 1.03286 D7 -1.00929 0.00021 0.00000 -0.00396 -0.00395 -1.01324 D8 0.01936 0.00012 0.00000 -0.00149 -0.00149 0.01787 D9 -2.10227 0.00016 0.00000 -0.00104 -0.00104 -2.10331 D10 2.13336 0.00030 0.00000 0.00040 0.00041 2.13377 D11 -1.12410 0.00010 0.00000 -0.01001 -0.01002 -1.13412 D12 1.01101 0.00004 0.00000 -0.01316 -0.01316 0.99784 D13 3.05621 -0.00008 0.00000 -0.01381 -0.01381 3.04240 D14 1.00525 -0.00003 0.00000 -0.01142 -0.01142 0.99383 D15 3.14035 -0.00009 0.00000 -0.01456 -0.01457 3.12579 D16 -1.09763 -0.00021 0.00000 -0.01521 -0.01521 -1.11284 D17 3.03666 0.00030 0.00000 -0.00726 -0.00725 3.02941 D18 -1.11142 0.00023 0.00000 -0.01040 -0.01040 -1.12181 D19 0.93379 0.00011 0.00000 -0.01105 -0.01104 0.92274 D20 2.13551 0.00002 0.00000 -0.04086 -0.04086 2.09465 D21 -1.00150 0.00002 0.00000 -0.03968 -0.03968 -1.04118 D22 0.00476 0.00001 0.00000 -0.03759 -0.03759 -0.03283 D23 -3.13224 0.00000 0.00000 -0.03642 -0.03642 3.11453 D24 -2.05030 -0.00010 0.00000 -0.04033 -0.04033 -2.09063 D25 1.09589 -0.00011 0.00000 -0.03916 -0.03916 1.05673 D26 0.00630 -0.00002 0.00000 0.00222 0.00222 0.00852 D27 -3.13942 -0.00003 0.00000 0.00058 0.00058 -3.13884 D28 -3.14007 -0.00001 0.00000 0.00100 0.00100 -3.13907 D29 -0.00261 -0.00002 0.00000 -0.00064 -0.00064 -0.00325 Item Value Threshold Converged? Maximum Force 0.001470 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.100371 0.001800 NO RMS Displacement 0.023696 0.001200 NO Predicted change in Energy=-1.374782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326507 0.749472 2.571548 2 6 0 0.393318 0.475596 1.286270 3 6 0 0.287536 -0.920420 0.700115 4 6 0 0.420227 -0.926297 -0.841752 5 6 0 -0.723055 -0.198586 -1.506551 6 6 0 -0.596847 0.856471 -2.284511 7 1 0 0.408494 1.754594 2.938716 8 1 0 0.526534 1.273793 0.578727 9 1 0 -1.702736 -0.596629 -1.303140 10 1 0 0.363948 1.280666 -2.512222 11 1 0 -1.446894 1.336910 -2.730198 12 1 0 0.184781 -0.017223 3.312412 13 1 0 -0.665755 -1.361846 0.975128 14 1 0 1.064858 -1.548425 1.123790 15 1 0 1.363442 -0.472169 -1.125957 16 1 0 0.437107 -1.958046 -1.182376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315831 0.000000 3 C 2.508450 1.517772 0.000000 4 C 3.803631 2.548433 1.547578 0.000000 5 C 4.316398 3.082314 2.532136 1.509508 0.000000 6 C 4.944223 3.725047 3.584337 2.508836 1.316927 7 H 1.073221 2.089651 3.490224 4.634572 4.985550 8 H 2.070328 1.074933 2.210526 2.620965 2.842139 9 H 4.576355 3.499736 2.842367 2.197391 1.076842 10 H 5.111584 3.882981 3.894834 2.768452 2.093116 11 H 5.621258 4.501139 4.457671 3.489194 2.092607 12 H 1.075541 2.095617 2.765939 4.258982 4.907083 13 H 2.826802 2.143511 1.085934 2.161045 2.741384 14 H 2.814516 2.138698 1.085412 2.160080 3.455052 15 H 4.029787 2.767352 2.166343 1.084740 2.138497 16 H 4.629777 3.466807 2.154719 1.086653 2.132314 6 7 8 9 10 6 C 0.000000 7 H 5.394389 0.000000 8 H 3.103912 2.411359 0.000000 9 H 2.073060 5.289506 3.465478 0.000000 10 H 1.074672 5.471683 3.095229 3.042580 0.000000 11 H 1.073330 5.979423 3.853230 2.416717 1.824781 12 H 5.718377 1.824564 3.042458 5.020134 5.970174 13 H 3.943466 3.836911 2.919808 2.617516 4.494972 14 H 4.490134 3.825534 2.924346 3.802036 4.660001 15 H 2.636336 4.732014 2.579679 3.073814 2.448091 16 H 3.194569 5.546883 3.681611 2.539088 3.501870 11 12 13 14 15 11 H 0.000000 12 H 6.403840 0.000000 13 H 4.650043 2.827422 0.000000 14 H 5.430218 2.812327 1.746978 0.000000 15 H 3.707337 4.614687 3.053478 2.511740 0.000000 16 H 4.099017 4.902406 2.495313 2.424925 1.751888 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 2.614366 0.683541 0.088555 2 6 0 1.360589 0.391927 -0.184237 3 6 0 0.709474 -0.948475 0.103865 4 6 0 -0.770761 -0.995860 -0.345197 5 6 0 -1.627360 -0.033679 0.441607 6 6 0 -2.319373 0.959647 -0.076773 7 1 0 3.030733 1.646888 -0.135951 8 1 0 0.728518 1.133993 -0.637344 9 1 0 -1.646744 -0.198496 1.505585 10 1 0 -2.326589 1.154022 -1.133696 11 1 0 -2.911195 1.616354 0.531930 12 1 0 3.278524 -0.025665 0.549758 13 1 0 0.763790 -1.160972 1.167419 14 1 0 1.258821 -1.732661 -0.407398 15 1 0 -0.835630 -0.768781 -1.403917 16 1 0 -1.141844 -2.007285 -0.203311 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1265444 1.8862719 1.6114820 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 217.0118090814 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= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002830 0.001065 0.000632 Ang= -0.35 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=4722831. 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) = -231.689446503 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0018 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 0.000108702 0.000174955 0.000281240 2 6 -0.000331865 0.000305876 0.000201400 3 6 -0.000070252 -0.000184973 -0.000225241 4 6 0.000175917 0.000008048 -0.000047336 5 6 0.000067555 0.000093819 -0.000091228 6 6 0.000120816 -0.000596341 0.000209924 7 1 0.000099669 0.000068513 0.000104963 8 1 -0.000222619 0.000103922 0.000106595 9 1 -0.000065367 0.000034283 0.000118782 10 1 0.000073838 0.000037392 -0.000073623 11 1 0.000000202 -0.000008087 0.000114298 12 1 0.000046366 0.000093600 -0.000069941 13 1 -0.000014263 -0.000006041 -0.000162313 14 1 0.000000004 -0.000187913 -0.000195449 15 1 0.000163736 -0.000144383 -0.000025195 16 1 -0.000152441 0.000207331 -0.000246878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596341 RMS 0.000168237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000907147 RMS 0.000217578 Search for a saddle point. Step number 56 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00346 0.00226 0.00424 0.02250 0.02388 Eigenvalues --- 0.03173 0.03887 0.04529 0.04731 0.05132 Eigenvalues --- 0.05479 0.06019 0.06137 0.08933 0.09652 Eigenvalues --- 0.13027 0.13398 0.15571 0.16024 0.16115 Eigenvalues --- 0.16247 0.16454 0.16611 0.21906 0.22312 Eigenvalues --- 0.23305 0.24933 0.27731 0.30402 0.34021 Eigenvalues --- 0.36090 0.36453 0.36554 0.36708 0.36737 Eigenvalues --- 0.36795 0.36837 0.36895 0.39427 0.49874 Eigenvalues --- 0.58542 0.841411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D9 D8 D7 D6 1 0.41402 0.40955 0.40269 0.39852 0.39405 D5 D22 D24 D20 D23 1 0.38719 0.07124 0.07116 0.06730 0.05950 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25396 -0.00194 0.00035 -0.00346 2 R2 -0.14148 -0.00099 0.00019 0.00226 3 R3 0.30230 0.00160 0.00022 0.00424 4 R4 -0.27100 -0.01381 0.00006 0.02250 5 R5 0.00011 0.00025 0.00009 0.02388 6 R6 0.21587 0.00038 0.00019 0.03173 7 R7 0.09461 0.00244 -0.00012 0.03887 8 R8 -0.00004 -0.00207 -0.00008 0.04529 9 R9 -0.27054 0.00779 -0.00023 0.04731 10 R10 -0.02997 -0.00107 -0.00003 0.05132 11 R11 0.10407 0.00142 -0.00003 0.05479 12 R12 0.25390 0.00420 0.00003 0.06019 13 R13 0.00000 -0.00026 0.00004 0.06137 14 R14 0.00000 -0.00117 -0.00008 0.08933 15 R15 -0.26282 0.00035 0.00021 0.09652 16 A1 0.19576 -0.00186 -0.00039 0.13027 17 A2 -0.20934 0.00159 0.00000 0.13398 18 A3 0.01377 0.00027 0.00008 0.15571 19 A4 0.01867 -0.00554 0.00004 0.16024 20 A5 -0.06132 0.00859 -0.00005 0.16115 21 A6 0.04231 -0.00312 -0.00011 0.16247 22 A7 0.02025 -0.00661 0.00015 0.16454 23 A8 0.14246 -0.00149 -0.00002 0.16611 24 A9 0.01319 -0.00321 0.00005 0.21906 25 A10 -0.17849 -0.00107 -0.00002 0.22312 26 A11 -0.01229 0.01414 0.00054 0.23305 27 A12 0.01338 -0.00143 0.00007 0.24933 28 A13 0.03131 0.00975 0.00011 0.27731 29 A14 -0.12598 -0.00491 0.00125 0.30402 30 A15 -0.11715 -0.00277 0.00016 0.34021 31 A16 0.22508 -0.00615 -0.00005 0.36090 32 A17 -0.10158 0.00164 0.00010 0.36453 33 A18 0.08590 0.00225 -0.00004 0.36554 34 A19 0.01860 0.00446 0.00006 0.36708 35 A20 0.04287 -0.00178 0.00009 0.36737 36 A21 -0.06110 -0.00263 0.00014 0.36795 37 A22 -0.06077 -0.00216 -0.00007 0.36837 38 A23 -0.00585 0.00197 -0.00006 0.36895 39 A24 0.06705 0.00018 -0.00008 0.39427 40 D1 0.03712 0.03196 0.00040 0.49874 41 D2 -0.03922 0.01588 0.00071 0.58542 42 D3 0.12816 0.03149 -0.00013 0.84141 43 D4 0.05181 0.01541 0.000001000.00000 44 D5 -0.05164 0.38719 0.000001000.00000 45 D6 0.06182 0.39405 0.000001000.00000 46 D7 -0.04464 0.39852 0.000001000.00000 47 D8 0.02245 0.40269 0.000001000.00000 48 D9 0.13590 0.40955 0.000001000.00000 49 D10 0.02944 0.41402 0.000001000.00000 50 D11 -0.17674 -0.01896 0.000001000.00000 51 D12 0.04215 -0.02365 0.000001000.00000 52 D13 0.00812 -0.02527 0.000001000.00000 53 D14 -0.10776 -0.02598 0.000001000.00000 54 D15 0.11114 -0.03067 0.000001000.00000 55 D16 0.07710 -0.03229 0.000001000.00000 56 D17 -0.19818 -0.02039 0.000001000.00000 57 D18 0.02072 -0.02508 0.000001000.00000 58 D19 -0.01331 -0.02671 0.000001000.00000 59 D20 0.10990 0.06730 0.000001000.00000 60 D21 0.03592 0.05555 0.000001000.00000 61 D22 0.09189 0.07124 0.000001000.00000 62 D23 0.01790 0.05950 0.000001000.00000 63 D24 -0.08472 0.07116 0.000001000.00000 64 D25 -0.15871 0.05941 0.000001000.00000 65 D26 -0.07929 -0.01413 0.000001000.00000 66 D27 0.01276 -0.01697 0.000001000.00000 67 D28 -0.00199 -0.00191 0.000001000.00000 68 D29 0.09006 -0.00475 0.000001000.00000 RFO step: Lambda0=3.526345112D-05 Lambda=-3.91400115D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02631000 RMS(Int)= 0.00028681 Iteration 2 RMS(Cart)= 0.00041748 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48656 0.00037 0.00000 0.00061 0.00061 2.48717 R2 2.02809 0.00011 0.00000 0.00032 0.00032 2.02842 R3 2.03248 -0.00012 0.00000 -0.00038 -0.00038 2.03209 R4 2.86817 0.00091 0.00000 0.00391 0.00391 2.87208 R5 2.03133 -0.00002 0.00000 -0.00005 -0.00005 2.03128 R6 2.92450 0.00008 0.00000 -0.00034 -0.00034 2.92416 R7 2.05212 -0.00003 0.00000 -0.00026 -0.00026 2.05185 R8 2.05113 0.00003 0.00000 0.00030 0.00030 2.05143 R9 2.85256 -0.00048 0.00000 -0.00177 -0.00177 2.85078 R10 2.04986 0.00009 0.00000 0.00025 0.00025 2.05011 R11 2.05348 -0.00012 0.00000 -0.00014 -0.00014 2.05333 R12 2.48863 -0.00058 0.00000 -0.00113 -0.00113 2.48750 R13 2.03494 0.00007 0.00000 0.00020 0.00020 2.03514 R14 2.03084 0.00010 0.00000 0.00030 0.00030 2.03114 R15 2.02830 -0.00005 0.00000 -0.00014 -0.00014 2.02816 A1 2.12378 0.00008 0.00000 0.00041 0.00041 2.12419 A2 2.13076 -0.00002 0.00000 -0.00006 -0.00006 2.13070 A3 2.02865 -0.00005 0.00000 -0.00035 -0.00035 2.02830 A4 2.17139 0.00032 0.00000 0.00145 0.00145 2.17284 A5 2.08826 -0.00031 0.00000 -0.00188 -0.00188 2.08638 A6 2.02353 -0.00001 0.00000 0.00044 0.00044 2.02397 A7 1.96307 0.00059 0.00000 0.00284 0.00284 1.96591 A8 1.91481 -0.00023 0.00000 -0.00004 -0.00004 1.91477 A9 1.90870 0.00012 0.00000 0.00157 0.00157 1.91028 A10 1.90291 -0.00013 0.00000 -0.00049 -0.00049 1.90241 A11 1.90212 -0.00049 0.00000 -0.00414 -0.00414 1.89798 A12 1.86987 0.00011 0.00000 0.00010 0.00010 1.86997 A13 1.95197 -0.00021 0.00000 -0.00061 -0.00061 1.95136 A14 1.91134 0.00011 0.00000 0.00184 0.00184 1.91318 A15 1.89362 0.00020 0.00000 0.00026 0.00026 1.89388 A16 1.91916 0.00013 0.00000 0.00182 0.00182 1.92098 A17 1.90863 -0.00015 0.00000 -0.00248 -0.00248 1.90615 A18 1.87744 -0.00009 0.00000 -0.00088 -0.00088 1.87656 A19 2.18194 -0.00026 0.00000 -0.00132 -0.00132 2.18062 A20 2.01270 0.00011 0.00000 0.00044 0.00044 2.01314 A21 2.08853 0.00015 0.00000 0.00088 0.00088 2.08941 A22 2.12596 0.00008 0.00000 0.00064 0.00064 2.12659 A23 2.12705 -0.00010 0.00000 -0.00059 -0.00059 2.12646 A24 2.03017 0.00001 0.00000 -0.00004 -0.00004 2.03013 D1 3.13973 -0.00011 0.00000 -0.00545 -0.00544 3.13428 D2 -0.00747 -0.00006 0.00000 -0.00237 -0.00237 -0.00985 D3 -0.00447 0.00000 0.00000 -0.00352 -0.00352 -0.00800 D4 3.13151 0.00005 0.00000 -0.00045 -0.00045 3.13106 D5 -3.12914 0.00025 0.00000 -0.03987 -0.03987 3.11417 D6 1.03286 0.00018 0.00000 -0.04114 -0.04113 0.99173 D7 -1.01324 0.00011 0.00000 -0.04215 -0.04215 -1.05539 D8 0.01787 0.00021 0.00000 -0.04284 -0.04284 -0.02497 D9 -2.10331 0.00013 0.00000 -0.04410 -0.04410 -2.14741 D10 2.13377 0.00006 0.00000 -0.04511 -0.04511 2.08865 D11 -1.13412 0.00003 0.00000 0.02240 0.02240 -1.11172 D12 0.99784 0.00014 0.00000 0.02558 0.02558 1.02342 D13 3.04240 0.00022 0.00000 0.02570 0.02569 3.06810 D14 0.99383 0.00005 0.00000 0.02389 0.02389 1.01771 D15 3.12579 0.00016 0.00000 0.02707 0.02707 -3.13033 D16 -1.11284 0.00023 0.00000 0.02719 0.02719 -1.08565 D17 3.02941 -0.00017 0.00000 0.02142 0.02143 3.05083 D18 -1.12181 -0.00006 0.00000 0.02460 0.02461 -1.09721 D19 0.92274 0.00001 0.00000 0.02472 0.02472 0.94747 D20 2.09465 0.00013 0.00000 0.02326 0.02326 2.11791 D21 -1.04118 0.00014 0.00000 0.02286 0.02286 -1.01832 D22 -0.03283 0.00003 0.00000 0.02006 0.02006 -0.01277 D23 3.11453 0.00004 0.00000 0.01966 0.01966 3.13418 D24 -2.09063 0.00014 0.00000 0.02154 0.02154 -2.06908 D25 1.05673 0.00015 0.00000 0.02114 0.02114 1.07787 D26 0.00852 0.00004 0.00000 -0.00079 -0.00079 0.00773 D27 -3.13884 0.00008 0.00000 0.00087 0.00087 -3.13797 D28 -3.13907 0.00003 0.00000 -0.00037 -0.00037 -3.13944 D29 -0.00325 0.00007 0.00000 0.00129 0.00129 -0.00196 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.086171 0.001800 NO RMS Displacement 0.026332 0.001200 NO Predicted change in Energy=-1.938416D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303542 0.749504 2.571689 2 6 0 0.400675 0.474420 1.288272 3 6 0 0.306086 -0.922884 0.697924 4 6 0 0.419167 -0.926367 -0.845331 5 6 0 -0.725333 -0.186911 -1.492714 6 6 0 -0.596543 0.853315 -2.288992 7 1 0 0.383775 1.754178 2.940963 8 1 0 0.555482 1.272794 0.585375 9 1 0 -1.707398 -0.562696 -1.260013 10 1 0 0.366710 1.255303 -2.545533 11 1 0 -1.447491 1.344525 -2.720825 12 1 0 0.139181 -0.015838 3.308974 13 1 0 -0.637067 -1.378297 0.984298 14 1 0 1.097902 -1.542576 1.107154 15 1 0 1.363915 -0.483422 -1.142312 16 1 0 0.418861 -1.957188 -1.188927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316155 0.000000 3 C 2.511550 1.519841 0.000000 4 C 3.807616 2.552413 1.547397 0.000000 5 C 4.295909 3.072318 2.530687 1.508569 0.000000 6 C 4.944407 3.732938 3.590445 2.506610 1.316327 7 H 1.073392 2.090323 3.493411 4.639245 4.965424 8 H 2.069480 1.074909 2.212661 2.627130 2.844236 9 H 4.521912 3.466026 2.831496 2.196928 1.076947 10 H 5.142547 3.912671 3.907453 2.766428 2.093076 11 H 5.606324 4.499518 4.461392 3.486953 2.091665 12 H 1.075338 2.095702 2.769146 4.262125 4.881891 13 H 2.816397 2.145197 1.085794 2.160419 2.750051 14 H 2.833638 2.141776 1.085569 2.156987 3.452728 15 H 4.054418 2.784427 2.167625 1.084872 2.139079 16 H 4.634838 3.471249 2.154696 1.086577 2.129636 6 7 8 9 10 6 C 0.000000 7 H 5.396759 0.000000 8 H 3.124918 2.410396 0.000000 9 H 2.073134 5.233460 3.448928 0.000000 10 H 1.074832 5.509157 3.136643 3.042960 0.000000 11 H 1.073256 5.964662 3.866265 2.416405 1.824832 12 H 5.712613 1.824339 3.041688 4.958281 5.995233 13 H 3.961838 3.831847 2.934211 2.616819 4.516982 14 H 4.488346 3.839456 2.914238 3.799125 4.658851 15 H 2.635363 4.758221 2.592830 3.074589 2.446756 16 H 3.184355 5.552609 3.687764 2.543744 3.487578 11 12 13 14 15 11 H 0.000000 12 H 6.381739 0.000000 13 H 4.668884 2.804100 0.000000 14 H 5.428425 2.845714 1.747054 0.000000 15 H 3.706359 4.640319 3.054046 2.500533 0.000000 16 H 4.090389 4.906952 2.484553 2.430018 1.751367 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 2.609257 0.690468 0.092185 2 6 0 1.362563 0.386534 -0.200465 3 6 0 0.711088 -0.954166 0.096216 4 6 0 -0.775956 -1.000903 -0.329170 5 6 0 -1.612871 -0.016931 0.450030 6 6 0 -2.325058 0.954108 -0.081562 7 1 0 3.026158 1.650944 -0.144140 8 1 0 0.737558 1.117496 -0.680563 9 1 0 -1.599388 -0.145359 1.519207 10 1 0 -2.364661 1.112212 -1.143964 11 1 0 -2.901173 1.629335 0.521794 12 1 0 3.267258 -0.005772 0.580688 13 1 0 0.781870 -1.168625 1.158264 14 1 0 1.248050 -1.740315 -0.425417 15 1 0 -0.857281 -0.799045 -1.391990 16 1 0 -1.152524 -2.005545 -0.157294 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0972983 1.8884629 1.6128772 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 216.9929644690 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= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005353 -0.001352 -0.000138 Ang= 0.63 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=4722818. 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) = -231.689440992 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0018 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 0.000105875 -0.000151011 -0.000098028 2 6 -0.000012566 -0.000274098 -0.000061621 3 6 0.000122454 0.000152010 0.000118425 4 6 -0.000031399 -0.000009325 0.000088870 5 6 -0.000010650 -0.000001264 -0.000023695 6 6 -0.000044465 0.000178727 -0.000191349 7 1 -0.000030219 -0.000022366 -0.000049807 8 1 -0.000041513 -0.000030068 -0.000109055 9 1 0.000022695 0.000053897 0.000047126 10 1 -0.000037499 -0.000019238 0.000016922 11 1 -0.000009235 0.000020874 -0.000051522 12 1 0.000003651 -0.000020559 0.000032276 13 1 -0.000022742 0.000036110 -0.000004214 14 1 -0.000041300 0.000072109 0.000198391 15 1 -0.000048989 0.000063069 0.000044130 16 1 0.000075902 -0.000048867 0.000043149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274098 RMS 0.000085662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000567554 RMS 0.000109512 Search for a saddle point. Step number 57 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00221 0.00295 0.00418 0.02249 0.02388 Eigenvalues --- 0.03179 0.03888 0.04526 0.04736 0.05130 Eigenvalues --- 0.05477 0.06005 0.06129 0.08933 0.09665 Eigenvalues --- 0.13045 0.13404 0.15566 0.16025 0.16116 Eigenvalues --- 0.16248 0.16456 0.16608 0.21906 0.22311 Eigenvalues --- 0.23326 0.24917 0.27751 0.30547 0.34022 Eigenvalues --- 0.36088 0.36454 0.36554 0.36708 0.36738 Eigenvalues --- 0.36797 0.36837 0.36896 0.39428 0.49563 Eigenvalues --- 0.58558 0.841311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D9 D8 D7 D6 1 0.41580 0.41290 0.40905 0.39916 0.39627 D5 D17 D22 D23 D14 1 0.39242 -0.04442 -0.03940 -0.03921 -0.03807 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25394 0.00125 0.00011 -0.00221 2 R2 -0.14149 0.00070 0.00013 0.00295 3 R3 0.30231 0.00059 -0.00002 0.00418 4 R4 -0.27110 0.00157 0.00003 0.02249 5 R5 0.00011 -0.00019 -0.00002 0.02388 6 R6 0.21587 0.00143 -0.00005 0.03179 7 R7 0.09462 0.00201 0.00004 0.03888 8 R8 -0.00004 -0.00142 0.00002 0.04526 9 R9 -0.27048 -0.00134 0.00007 0.04736 10 R10 -0.02997 0.00049 0.00001 0.05130 11 R11 0.10408 -0.00065 0.00002 0.05477 12 R12 0.25393 -0.00059 -0.00001 0.06005 13 R13 0.00000 0.00068 -0.00002 0.06129 14 R14 -0.00001 0.00031 0.00004 0.08933 15 R15 -0.26282 0.00026 -0.00009 0.09665 16 A1 0.19570 -0.00138 0.00014 0.13045 17 A2 -0.20938 0.00354 0.00002 0.13404 18 A3 0.01373 -0.00215 -0.00002 0.15566 19 A4 0.01869 -0.00023 -0.00002 0.16025 20 A5 -0.06121 0.00123 0.00003 0.16116 21 A6 0.04237 -0.00103 0.00006 0.16248 22 A7 0.02038 0.01048 -0.00008 0.16456 23 A8 0.14263 -0.00762 0.00001 0.16608 24 A9 0.01320 0.00611 0.00002 0.21906 25 A10 -0.17874 -0.00433 0.00001 0.22311 26 A11 -0.01245 -0.00353 -0.00022 0.23326 27 A12 0.01286 -0.00168 -0.00006 0.24917 28 A13 0.03113 0.00933 -0.00014 0.27751 29 A14 -0.12617 0.00510 -0.00073 0.30547 30 A15 -0.11732 -0.00697 -0.00008 0.34022 31 A16 0.22501 0.00020 0.00001 0.36088 32 A17 -0.10160 -0.00692 -0.00005 0.36454 33 A18 0.08629 -0.00132 0.00005 0.36554 34 A19 0.01863 -0.00033 -0.00001 0.36708 35 A20 0.04285 -0.00106 -0.00002 0.36738 36 A21 -0.06113 0.00139 -0.00008 0.36797 37 A22 -0.06083 0.00021 0.00004 0.36837 38 A23 -0.00588 -0.00007 0.00005 0.36896 39 A24 0.06701 -0.00015 -0.00002 0.39428 40 D1 0.03731 0.01738 -0.00002 0.49563 41 D2 -0.03918 0.00018 -0.00033 0.58558 42 D3 0.12829 0.03377 0.00008 0.84131 43 D4 0.05180 0.01658 0.000001000.00000 44 D5 -0.05095 0.39242 0.000001000.00000 45 D6 0.06235 0.39627 0.000001000.00000 46 D7 -0.04399 0.39916 0.000001000.00000 47 D8 0.02320 0.40905 0.000001000.00000 48 D9 0.13650 0.41290 0.000001000.00000 49 D10 0.03016 0.41580 0.000001000.00000 50 D11 -0.17627 -0.03230 0.000001000.00000 51 D12 0.04256 -0.02217 0.000001000.00000 52 D13 0.00841 -0.02489 0.000001000.00000 53 D14 -0.10761 -0.03807 0.000001000.00000 54 D15 0.11122 -0.02794 0.000001000.00000 55 D16 0.07707 -0.03066 0.000001000.00000 56 D17 -0.19762 -0.04442 0.000001000.00000 57 D18 0.02121 -0.03429 0.000001000.00000 58 D19 -0.01293 -0.03701 0.000001000.00000 59 D20 0.10930 -0.02639 0.000001000.00000 60 D21 0.03532 -0.02620 0.000001000.00000 61 D22 0.09116 -0.03940 0.000001000.00000 62 D23 0.01718 -0.03921 0.000001000.00000 63 D24 -0.08512 -0.03378 0.000001000.00000 64 D25 -0.15911 -0.03359 0.000001000.00000 65 D26 -0.07927 0.00706 0.000001000.00000 66 D27 0.01273 0.00518 0.000001000.00000 67 D28 -0.00198 0.00686 0.000001000.00000 68 D29 0.09002 0.00498 0.000001000.00000 RFO step: Lambda0=5.131351375D-06 Lambda=-8.59198563D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01284916 RMS(Int)= 0.00007504 Iteration 2 RMS(Cart)= 0.00010952 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48717 -0.00016 0.00000 -0.00037 -0.00037 2.48680 R2 2.02842 -0.00004 0.00000 -0.00009 -0.00009 2.02833 R3 2.03209 0.00004 0.00000 0.00013 0.00013 2.03223 R4 2.87208 -0.00057 0.00000 -0.00191 -0.00191 2.87017 R5 2.03128 0.00004 0.00000 0.00019 0.00019 2.03147 R6 2.92416 0.00002 0.00000 -0.00045 -0.00045 2.92371 R7 2.05185 0.00000 0.00000 0.00002 0.00002 2.05187 R8 2.05143 0.00000 0.00000 0.00002 0.00002 2.05145 R9 2.85078 0.00026 0.00000 0.00138 0.00138 2.85216 R10 2.05011 -0.00003 0.00000 -0.00006 -0.00006 2.05005 R11 2.05333 0.00003 0.00000 0.00029 0.00029 2.05362 R12 2.48750 0.00027 0.00000 0.00050 0.00050 2.48800 R13 2.03514 -0.00003 0.00000 -0.00010 -0.00010 2.03504 R14 2.03114 -0.00004 0.00000 -0.00017 -0.00017 2.03096 R15 2.02816 0.00004 0.00000 0.00016 0.00016 2.02832 A1 2.12419 -0.00005 0.00000 -0.00027 -0.00027 2.12392 A2 2.13070 0.00004 0.00000 0.00013 0.00013 2.13083 A3 2.02830 0.00002 0.00000 0.00014 0.00014 2.02844 A4 2.17284 -0.00013 0.00000 -0.00030 -0.00030 2.17254 A5 2.08638 0.00017 0.00000 0.00086 0.00086 2.08724 A6 2.02397 -0.00004 0.00000 -0.00056 -0.00056 2.02340 A7 1.96591 -0.00018 0.00000 -0.00115 -0.00115 1.96475 A8 1.91477 0.00005 0.00000 0.00054 0.00054 1.91530 A9 1.91028 -0.00008 0.00000 -0.00157 -0.00157 1.90871 A10 1.90241 0.00006 0.00000 0.00061 0.00061 1.90302 A11 1.89798 0.00020 0.00000 0.00175 0.00175 1.89973 A12 1.86997 -0.00004 0.00000 -0.00011 -0.00011 1.86985 A13 1.95136 0.00022 0.00000 0.00131 0.00131 1.95267 A14 1.91318 -0.00005 0.00000 -0.00098 -0.00098 1.91220 A15 1.89388 -0.00013 0.00000 0.00037 0.00037 1.89425 A16 1.92098 -0.00011 0.00000 -0.00145 -0.00145 1.91953 A17 1.90615 0.00002 0.00000 0.00087 0.00087 1.90702 A18 1.87656 0.00004 0.00000 -0.00015 -0.00015 1.87642 A19 2.18062 0.00015 0.00000 0.00065 0.00065 2.18127 A20 2.01314 -0.00007 0.00000 -0.00029 -0.00029 2.01286 A21 2.08941 -0.00008 0.00000 -0.00036 -0.00036 2.08905 A22 2.12659 -0.00003 0.00000 -0.00013 -0.00013 2.12646 A23 2.12646 0.00005 0.00000 0.00026 0.00026 2.12672 A24 2.03013 -0.00002 0.00000 -0.00013 -0.00013 2.03000 D1 3.13428 0.00002 0.00000 0.00018 0.00018 3.13446 D2 -0.00985 0.00003 0.00000 0.00140 0.00140 -0.00845 D3 -0.00800 0.00000 0.00000 -0.00114 -0.00114 -0.00914 D4 3.13106 0.00001 0.00000 0.00007 0.00007 3.13113 D5 3.11417 0.00002 0.00000 -0.01731 -0.01731 3.09685 D6 0.99173 0.00003 0.00000 -0.01769 -0.01769 0.97404 D7 -1.05539 0.00010 0.00000 -0.01695 -0.01695 -1.07234 D8 -0.02497 0.00001 0.00000 -0.01849 -0.01849 -0.04346 D9 -2.14741 0.00003 0.00000 -0.01887 -0.01887 -2.16628 D10 2.08865 0.00009 0.00000 -0.01813 -0.01813 2.07053 D11 -1.11172 0.00001 0.00000 0.00287 0.00287 -1.10886 D12 1.02342 -0.00002 0.00000 0.00122 0.00122 1.02464 D13 3.06810 -0.00007 0.00000 0.00071 0.00071 3.06881 D14 1.01771 -0.00001 0.00000 0.00321 0.00321 1.02093 D15 -3.13033 -0.00003 0.00000 0.00157 0.00157 -3.12876 D16 -1.08565 -0.00008 0.00000 0.00106 0.00106 -1.08459 D17 3.05083 0.00009 0.00000 0.00438 0.00439 3.05522 D18 -1.09721 0.00006 0.00000 0.00274 0.00274 -1.09447 D19 0.94747 0.00001 0.00000 0.00223 0.00223 0.94970 D20 2.11791 0.00005 0.00000 0.01911 0.01911 2.13701 D21 -1.01832 0.00004 0.00000 0.01719 0.01719 -1.00113 D22 -0.01277 0.00004 0.00000 0.02048 0.02048 0.00771 D23 3.13418 0.00003 0.00000 0.01856 0.01856 -3.13044 D24 -2.06908 0.00004 0.00000 0.02098 0.02099 -2.04810 D25 1.07787 0.00003 0.00000 0.01907 0.01907 1.09694 D26 0.00773 -0.00001 0.00000 -0.00274 -0.00274 0.00499 D27 -3.13797 -0.00003 0.00000 -0.00348 -0.00348 -3.14145 D28 -3.13944 0.00000 0.00000 -0.00075 -0.00075 -3.14019 D29 -0.00196 -0.00002 0.00000 -0.00149 -0.00149 -0.00344 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.044444 0.001800 NO RMS Displacement 0.012849 0.001200 NO Predicted change in Energy=-1.734141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296174 0.745955 2.573339 2 6 0 0.406986 0.471741 1.291046 3 6 0 0.312227 -0.923694 0.698911 4 6 0 0.419016 -0.922381 -0.844559 5 6 0 -0.727038 -0.179551 -1.487014 6 6 0 -0.599271 0.850082 -2.297538 7 1 0 0.377051 1.749899 2.944316 8 1 0 0.575268 1.269371 0.590253 9 1 0 -1.709364 -0.544583 -1.239042 10 1 0 0.364026 1.241752 -2.569052 11 1 0 -1.451108 1.341935 -2.727096 12 1 0 0.118209 -0.019120 3.307841 13 1 0 -0.628689 -1.381780 0.988400 14 1 0 1.107072 -1.541657 1.104897 15 1 0 1.362567 -0.477939 -1.142986 16 1 0 0.418338 -1.952169 -1.191716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315959 0.000000 3 C 2.510273 1.518829 0.000000 4 C 3.805320 2.550397 1.547160 0.000000 5 C 4.288355 3.070473 2.532210 1.509300 0.000000 6 C 4.953595 3.746148 3.599419 2.507924 1.316593 7 H 1.073344 2.089949 3.492012 4.636638 4.957668 8 H 2.069900 1.075009 2.211455 2.624286 2.847879 9 H 4.496879 3.451549 2.825989 2.197351 1.076894 10 H 5.166682 3.936384 3.920641 2.767738 2.093163 11 H 5.612735 4.511675 4.469893 3.488329 2.092128 12 H 1.075409 2.095662 2.768107 4.260139 4.871428 13 H 2.809744 2.144704 1.085803 2.160664 2.753670 14 H 2.836732 2.139753 1.085579 2.158078 3.455039 15 H 4.055389 2.782003 2.166679 1.084839 2.138654 16 H 4.633620 3.469809 2.154875 1.086730 2.131024 6 7 8 9 10 6 C 0.000000 7 H 5.407394 0.000000 8 H 3.145582 2.410769 0.000000 9 H 2.073116 5.207519 3.443297 0.000000 10 H 1.074740 5.536751 3.166480 3.042838 0.000000 11 H 1.073343 5.972730 3.887965 2.416599 1.824753 12 H 5.717566 1.824439 3.042104 4.928517 6.015654 13 H 3.972337 3.826818 2.938816 2.613475 4.530328 14 H 4.495396 3.840668 2.906811 3.797435 4.668767 15 H 2.635420 4.758207 2.583999 3.074155 2.447056 16 H 3.179777 5.551015 3.684883 2.551599 3.478669 11 12 13 14 15 11 H 0.000000 12 H 6.382451 0.000000 13 H 4.679733 2.791865 0.000000 14 H 5.435398 2.854634 1.746997 0.000000 15 H 3.706496 4.644223 3.053659 2.499950 0.000000 16 H 4.086972 4.906401 2.484857 2.432551 1.751370 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 2.607527 0.694666 0.093733 2 6 0 1.365048 0.384105 -0.208834 3 6 0 0.715001 -0.954520 0.095080 4 6 0 -0.773724 -1.000456 -0.323597 5 6 0 -1.607193 -0.010370 0.452963 6 6 0 -2.336546 0.946104 -0.082406 7 1 0 3.023921 1.653893 -0.148273 8 1 0 0.742737 1.107219 -0.704292 9 1 0 -1.576956 -0.122355 1.523592 10 1 0 -2.392695 1.088225 -1.146227 11 1 0 -2.911328 1.624209 0.519146 12 1 0 3.262064 0.005945 0.597469 13 1 0 0.790826 -1.166251 1.157337 14 1 0 1.250528 -1.741423 -0.426914 15 1 0 -0.858265 -0.802723 -1.386908 16 1 0 -1.151515 -2.003907 -0.146563 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1121792 1.8841863 1.6113749 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 216.9613594202 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= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002236 -0.000505 -0.000903 Ang= 0.28 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=4722818. 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) = -231.689440353 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0018 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 -0.000051712 0.000073105 0.000106870 2 6 -0.000052397 0.000050717 -0.000074642 3 6 -0.000035340 -0.000044886 -0.000021382 4 6 0.000064608 0.000108955 -0.000028563 5 6 0.000025263 -0.000053060 -0.000010151 6 6 0.000010374 -0.000139799 0.000071076 7 1 0.000045529 -0.000008531 0.000021264 8 1 -0.000030097 0.000029630 0.000019497 9 1 -0.000023074 -0.000015826 -0.000007002 10 1 0.000027746 0.000012065 -0.000003086 11 1 0.000018714 -0.000006577 0.000067538 12 1 0.000003228 0.000014834 -0.000020671 13 1 0.000001736 0.000035183 0.000005898 14 1 0.000006684 -0.000102391 -0.000090011 15 1 0.000050469 -0.000027122 -0.000043987 16 1 -0.000061732 0.000073703 0.000007351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139799 RMS 0.000051178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195214 RMS 0.000057833 Search for a saddle point. Step number 58 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 41 42 43 44 45 46 47 48 49 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00242 0.00298 0.00508 0.02250 0.02391 Eigenvalues --- 0.03188 0.03896 0.04529 0.04716 0.05124 Eigenvalues --- 0.05476 0.05982 0.06130 0.08931 0.09675 Eigenvalues --- 0.13050 0.13400 0.15561 0.16024 0.16116 Eigenvalues --- 0.16250 0.16456 0.16600 0.21905 0.22312 Eigenvalues --- 0.23343 0.24885 0.27766 0.30680 0.34023 Eigenvalues --- 0.36079 0.36454 0.36555 0.36709 0.36739 Eigenvalues --- 0.36800 0.36837 0.36896 0.39428 0.48911 Eigenvalues --- 0.58573 0.841061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D9 D8 D7 D6 1 0.41970 0.41585 0.41041 0.40008 0.39624 D5 D3 D1 D19 D16 1 0.39079 0.03669 0.03584 -0.03033 -0.03016 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25395 -0.00110 0.00001 -0.00242 2 R2 -0.14149 0.00034 -0.00003 0.00298 3 R3 0.30231 0.00111 -0.00001 0.00508 4 R4 -0.27104 -0.00095 -0.00001 0.02250 5 R5 0.00010 -0.00098 0.00004 0.02391 6 R6 0.21588 0.00374 0.00007 0.03188 7 R7 0.09462 0.00252 -0.00007 0.03896 8 R8 -0.00004 -0.00271 -0.00003 0.04529 9 R9 -0.27052 0.00555 -0.00010 0.04716 10 R10 -0.02997 -0.00121 0.00001 0.05124 11 R11 0.10407 0.00174 -0.00001 0.05476 12 R12 0.25392 0.00216 0.00000 0.05982 13 R13 0.00000 -0.00007 0.00004 0.06130 14 R14 -0.00001 -0.00054 -0.00002 0.08931 15 R15 -0.26282 0.00065 0.00005 0.09675 16 A1 0.19574 -0.00099 -0.00015 0.13050 17 A2 -0.20935 0.00246 0.00003 0.13400 18 A3 0.01376 -0.00147 0.00002 0.15561 19 A4 0.01872 -0.00241 0.00002 0.16024 20 A5 -0.06121 0.00291 -0.00002 0.16116 21 A6 0.04241 -0.00052 -0.00002 0.16250 22 A7 0.02034 0.00573 0.00004 0.16456 23 A8 0.14258 -0.00287 -0.00002 0.16600 24 A9 0.01323 -0.00309 0.00000 0.21905 25 A10 -0.17865 -0.00571 -0.00003 0.22312 26 A11 -0.01237 0.00603 0.00009 0.23343 27 A12 0.01313 -0.00031 -0.00001 0.24885 28 A13 0.03122 0.00770 -0.00002 0.27766 29 A14 -0.12615 -0.00345 0.00029 0.30680 30 A15 -0.11718 -0.00186 0.00004 0.34023 31 A16 0.22508 -0.00391 0.00000 0.36079 32 A17 -0.10142 0.00069 0.00003 0.36454 33 A18 0.08617 0.00061 -0.00001 0.36555 34 A19 0.01857 0.00282 0.00004 0.36709 35 A20 0.04281 -0.00201 0.00006 0.36739 36 A21 -0.06116 -0.00077 0.00000 0.36800 37 A22 -0.06081 -0.00082 -0.00003 0.36837 38 A23 -0.00587 0.00142 0.00000 0.36896 39 A24 0.06703 -0.00064 -0.00002 0.39428 40 D1 0.03734 0.03584 -0.00011 0.48911 41 D2 -0.03926 0.01555 0.00023 0.58573 42 D3 0.12836 0.03669 -0.00007 0.84106 43 D4 0.05176 0.01641 0.000001000.00000 44 D5 -0.05070 0.39079 0.000001000.00000 45 D6 0.06262 0.39624 0.000001000.00000 46 D7 -0.04371 0.40008 0.000001000.00000 47 D8 0.02344 0.41041 0.000001000.00000 48 D9 0.13676 0.41585 0.000001000.00000 49 D10 0.03043 0.41970 0.000001000.00000 50 D11 -0.17596 -0.02184 0.000001000.00000 51 D12 0.04291 -0.02404 0.000001000.00000 52 D13 0.00888 -0.02630 0.000001000.00000 53 D14 -0.10721 -0.02570 0.000001000.00000 54 D15 0.11166 -0.02790 0.000001000.00000 55 D16 0.07763 -0.03016 0.000001000.00000 56 D17 -0.19739 -0.02588 0.000001000.00000 57 D18 0.02148 -0.02808 0.000001000.00000 58 D19 -0.01255 -0.03033 0.000001000.00000 59 D20 0.10886 -0.01504 0.000001000.00000 60 D21 0.03488 -0.02723 0.000001000.00000 61 D22 0.09064 -0.01314 0.000001000.00000 62 D23 0.01666 -0.02533 0.000001000.00000 63 D24 -0.08575 -0.01200 0.000001000.00000 64 D25 -0.15973 -0.02419 0.000001000.00000 65 D26 -0.07916 -0.00402 0.000001000.00000 66 D27 0.01286 -0.01268 0.000001000.00000 67 D28 -0.00199 0.00866 0.000001000.00000 68 D29 0.09003 0.00001 0.000001000.00000 RFO step: Lambda0=5.920497831D-08 Lambda=-1.57443962D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00266962 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48680 0.00012 0.00000 0.00021 0.00021 2.48701 R2 2.02833 0.00000 0.00000 -0.00001 -0.00001 2.02832 R3 2.03223 -0.00003 0.00000 -0.00009 -0.00009 2.03214 R4 2.87017 0.00016 0.00000 0.00041 0.00041 2.87058 R5 2.03147 0.00000 0.00000 0.00002 0.00002 2.03149 R6 2.92371 -0.00005 0.00000 -0.00007 -0.00007 2.92364 R7 2.05187 -0.00001 0.00000 -0.00008 -0.00008 2.05179 R8 2.05145 0.00003 0.00000 0.00010 0.00010 2.05155 R9 2.85216 -0.00020 0.00000 -0.00076 -0.00076 2.85140 R10 2.05005 0.00004 0.00000 0.00011 0.00011 2.05016 R11 2.05362 -0.00007 0.00000 -0.00023 -0.00023 2.05339 R12 2.48800 -0.00018 0.00000 -0.00027 -0.00027 2.48773 R13 2.03504 0.00002 0.00000 0.00006 0.00006 2.03510 R14 2.03096 0.00003 0.00000 0.00009 0.00009 2.03105 R15 2.02832 -0.00004 0.00000 -0.00012 -0.00012 2.02821 A1 2.12392 0.00002 0.00000 0.00009 0.00009 2.12401 A2 2.13083 -0.00002 0.00000 -0.00009 -0.00009 2.13074 A3 2.02844 -0.00001 0.00000 0.00000 0.00000 2.02844 A4 2.17254 0.00004 0.00000 0.00014 0.00014 2.17268 A5 2.08724 -0.00006 0.00000 -0.00028 -0.00028 2.08696 A6 2.02340 0.00001 0.00000 0.00014 0.00014 2.02355 A7 1.96475 0.00002 0.00000 0.00010 0.00010 1.96485 A8 1.91530 -0.00005 0.00000 -0.00037 -0.00037 1.91494 A9 1.90871 0.00011 0.00000 0.00103 0.00103 1.90974 A10 1.90302 0.00003 0.00000 0.00003 0.00003 1.90305 A11 1.89973 -0.00011 0.00000 -0.00080 -0.00080 1.89893 A12 1.86985 0.00001 0.00000 0.00000 0.00000 1.86985 A13 1.95267 -0.00012 0.00000 -0.00058 -0.00058 1.95208 A14 1.91220 0.00006 0.00000 0.00068 0.00068 1.91289 A15 1.89425 0.00005 0.00000 -0.00029 -0.00029 1.89395 A16 1.91953 0.00006 0.00000 0.00074 0.00074 1.92026 A17 1.90702 -0.00002 0.00000 -0.00055 -0.00055 1.90648 A18 1.87642 -0.00002 0.00000 0.00001 0.00001 1.87642 A19 2.18127 -0.00010 0.00000 -0.00032 -0.00032 2.18095 A20 2.01286 0.00005 0.00000 0.00016 0.00016 2.01302 A21 2.08905 0.00005 0.00000 0.00016 0.00016 2.08921 A22 2.12646 0.00001 0.00000 0.00005 0.00005 2.12651 A23 2.12672 -0.00003 0.00000 -0.00016 -0.00016 2.12656 A24 2.03000 0.00002 0.00000 0.00011 0.00011 2.03011 D1 3.13446 -0.00004 0.00000 -0.00152 -0.00152 3.13294 D2 -0.00845 -0.00004 0.00000 -0.00124 -0.00124 -0.00969 D3 -0.00914 0.00000 0.00000 -0.00053 -0.00053 -0.00967 D4 3.13113 0.00000 0.00000 -0.00024 -0.00024 3.13089 D5 3.09685 0.00003 0.00000 -0.00203 -0.00203 3.09483 D6 0.97404 0.00002 0.00000 -0.00188 -0.00188 0.97216 D7 -1.07234 -0.00002 0.00000 -0.00226 -0.00226 -1.07461 D8 -0.04346 0.00003 0.00000 -0.00230 -0.00230 -0.04576 D9 -2.16628 0.00001 0.00000 -0.00215 -0.00215 -2.16843 D10 2.07053 -0.00003 0.00000 -0.00254 -0.00254 2.06799 D11 -1.10886 0.00000 0.00000 -0.00094 -0.00094 -1.10980 D12 1.02464 0.00003 0.00000 0.00008 0.00008 1.02472 D13 3.06881 0.00007 0.00000 0.00030 0.00030 3.06911 D14 1.02093 -0.00003 0.00000 -0.00132 -0.00132 1.01961 D15 -3.12876 0.00000 0.00000 -0.00030 -0.00030 -3.12906 D16 -1.08459 0.00004 0.00000 -0.00008 -0.00008 -1.08467 D17 3.05522 -0.00007 0.00000 -0.00175 -0.00175 3.05347 D18 -1.09447 -0.00004 0.00000 -0.00073 -0.00073 -1.09520 D19 0.94970 0.00000 0.00000 -0.00051 -0.00051 0.94919 D20 2.13701 0.00000 0.00000 -0.00376 -0.00376 2.13325 D21 -1.00113 0.00002 0.00000 -0.00246 -0.00246 -1.00359 D22 0.00771 -0.00003 0.00000 -0.00475 -0.00475 0.00296 D23 -3.13044 -0.00001 0.00000 -0.00345 -0.00345 -3.13388 D24 -2.04810 -0.00003 0.00000 -0.00487 -0.00487 -2.05297 D25 1.09694 -0.00001 0.00000 -0.00356 -0.00356 1.09338 D26 0.00499 0.00001 0.00000 0.00110 0.00110 0.00609 D27 -3.14145 0.00005 0.00000 0.00208 0.00208 -3.13937 D28 -3.14019 -0.00001 0.00000 -0.00026 -0.00026 -3.14045 D29 -0.00344 0.00003 0.00000 0.00071 0.00071 -0.00273 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008899 0.001800 NO RMS Displacement 0.002671 0.001200 NO Predicted change in Energy=-7.575221D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294947 0.747253 2.572010 2 6 0 0.407933 0.472065 1.290003 3 6 0 0.312586 -0.923744 0.698283 4 6 0 0.419530 -0.923199 -0.845141 5 6 0 -0.726838 -0.181278 -1.487142 6 6 0 -0.599643 0.850621 -2.294636 7 1 0 0.377723 1.751121 2.942762 8 1 0 0.578857 1.269217 0.589290 9 1 0 -1.708903 -0.548117 -1.240668 10 1 0 0.363429 1.244217 -2.564343 11 1 0 -1.451799 1.343075 -2.722717 12 1 0 0.114110 -0.017110 3.306486 13 1 0 -0.628698 -1.380888 0.987901 14 1 0 1.106924 -1.542753 1.103815 15 1 0 1.363228 -0.479491 -1.144403 16 1 0 0.418077 -1.953128 -1.191500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316069 0.000000 3 C 2.510656 1.519047 0.000000 4 C 3.805635 2.550634 1.547125 0.000000 5 C 4.287532 3.070358 2.531352 1.508898 0.000000 6 C 4.949265 3.742746 3.596957 2.507227 1.316450 7 H 1.073341 2.090098 3.492396 4.637019 4.957648 8 H 2.069839 1.075019 2.211754 2.624817 2.849622 9 H 4.497768 3.453413 2.826136 2.197124 1.076927 10 H 5.160794 3.931181 3.917572 2.767037 2.093103 11 H 5.607162 4.507681 4.467076 3.487572 2.091857 12 H 1.075364 2.095669 2.768411 4.260316 4.869601 13 H 2.809182 2.144598 1.085759 2.160626 2.752187 14 H 2.838843 2.140734 1.085633 2.157495 3.453890 15 H 4.056828 2.782872 2.167188 1.084896 2.138872 16 H 4.633705 3.469801 2.154539 1.086610 2.130185 6 7 8 9 10 6 C 0.000000 7 H 5.403377 0.000000 8 H 3.143424 2.410709 0.000000 9 H 2.073107 5.209759 3.447505 0.000000 10 H 1.074787 5.530403 3.161081 3.042883 0.000000 11 H 1.073282 5.967521 3.885667 2.416439 1.824803 12 H 5.712702 1.824398 3.042003 4.927672 6.009971 13 H 3.969322 3.826728 2.939410 2.612828 4.527022 14 H 4.493337 3.842274 2.907019 3.796680 4.666409 15 H 2.635354 4.759387 2.584358 3.074404 2.446834 16 H 3.180200 5.551145 3.685182 2.549611 3.480044 11 12 13 14 15 11 H 0.000000 12 H 6.376007 0.000000 13 H 4.676126 2.790608 0.000000 14 H 5.432993 2.857452 1.747003 0.000000 15 H 3.706372 4.645913 3.054014 2.500140 0.000000 16 H 4.087300 4.906367 2.484549 2.431334 1.751324 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 2.606540 0.694581 0.094734 2 6 0 1.364593 0.383334 -0.209782 3 6 0 0.713903 -0.955062 0.094857 4 6 0 -0.774737 -1.000846 -0.324010 5 6 0 -1.607344 -0.010964 0.452953 6 6 0 -2.333056 0.948320 -0.081983 7 1 0 3.023755 1.652983 -0.149104 8 1 0 0.743425 1.105710 -0.707767 9 1 0 -1.578834 -0.124726 1.523474 10 1 0 -2.387146 1.092347 -1.145702 11 1 0 -2.906094 1.627521 0.519888 12 1 0 3.259968 0.006862 0.601174 13 1 0 0.789505 -1.165759 1.157291 14 1 0 1.248417 -1.743247 -0.426353 15 1 0 -0.859793 -0.803894 -1.387483 16 1 0 -1.152588 -2.003978 -0.146031 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1017895 1.8864065 1.6126518 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 216.9848449290 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= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 0.000046 0.000274 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722818. 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) = -231.689440916 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0018 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 0.000022821 -0.000006200 -0.000037059 2 6 0.000024453 -0.000007657 0.000033500 3 6 0.000018711 0.000012653 0.000002308 4 6 -0.000003868 -0.000051245 -0.000015304 5 6 -0.000013126 0.000044487 0.000021237 6 6 -0.000007577 0.000040707 -0.000014932 7 1 -0.000021763 0.000003277 -0.000000682 8 1 -0.000000855 -0.000006711 0.000001927 9 1 0.000008085 -0.000008185 -0.000011101 10 1 -0.000008822 -0.000003128 0.000000609 11 1 -0.000000687 -0.000001273 -0.000019403 12 1 0.000003669 -0.000006097 0.000007127 13 1 -0.000011518 -0.000008755 -0.000006813 14 1 -0.000005865 0.000026782 0.000028473 15 1 -0.000018990 0.000004288 0.000012199 16 1 0.000015331 -0.000032946 -0.000002085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051245 RMS 0.000018636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000062550 RMS 0.000016228 Search for a saddle point. Step number 59 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 41 42 43 44 45 46 47 48 49 53 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00288 0.00088 0.00502 0.02250 0.02426 Eigenvalues --- 0.03269 0.03961 0.04533 0.04827 0.05119 Eigenvalues --- 0.05477 0.05972 0.06124 0.08927 0.09694 Eigenvalues --- 0.13146 0.13404 0.15562 0.16026 0.16118 Eigenvalues --- 0.16252 0.16458 0.16598 0.21906 0.22319 Eigenvalues --- 0.23368 0.24869 0.27791 0.30894 0.34028 Eigenvalues --- 0.36072 0.36456 0.36555 0.36714 0.36750 Eigenvalues --- 0.36804 0.36840 0.36898 0.39431 0.48399 Eigenvalues --- 0.58637 0.840861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D10 D8 D6 D7 1 0.40167 0.40041 0.39669 0.39223 0.39097 D5 D21 D20 D25 D24 1 0.38725 0.11184 0.10755 0.10197 0.09768 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25394 0.00227 0.00000 -0.00288 2 R2 -0.14149 0.00016 -0.00001 0.00088 3 R3 0.30231 -0.00001 0.00000 0.00502 4 R4 -0.27105 0.00278 0.00000 0.02250 5 R5 0.00010 0.00081 -0.00002 0.02426 6 R6 0.21589 -0.00547 -0.00002 0.03269 7 R7 0.09462 0.00053 0.00003 0.03961 8 R8 -0.00005 -0.00099 0.00000 0.04533 9 R9 -0.27050 -0.00666 0.00004 0.04827 10 R10 -0.02998 0.00206 0.00000 0.05119 11 R11 0.10408 -0.00280 0.00000 0.05477 12 R12 0.25392 -0.00269 0.00000 0.05972 13 R13 0.00000 0.00132 0.00000 0.06124 14 R14 -0.00001 0.00111 0.00000 0.08927 15 R15 -0.26282 -0.00052 -0.00002 0.09694 16 A1 0.19571 -0.00271 0.00004 0.13146 17 A2 -0.20937 0.00361 -0.00001 0.13404 18 A3 0.01374 -0.00087 -0.00001 0.15562 19 A4 0.01872 -0.00079 -0.00001 0.16026 20 A5 -0.06120 0.00156 0.00001 0.16118 21 A6 0.04241 -0.00078 0.00000 0.16252 22 A7 0.02037 0.00479 0.00000 0.16458 23 A8 0.14257 -0.00773 0.00001 0.16598 24 A9 0.01320 0.01368 0.00000 0.21906 25 A10 -0.17869 -0.00214 0.00002 0.22319 26 A11 -0.01239 -0.00710 -0.00001 0.23368 27 A12 0.01301 -0.00186 0.00002 0.24869 28 A13 0.03117 0.00939 0.00002 0.27791 29 A14 -0.12619 0.00834 -0.00006 0.30894 30 A15 -0.11725 -0.00597 -0.00001 0.34028 31 A16 0.22504 0.00345 -0.00001 0.36072 32 A17 -0.10151 -0.01257 -0.00001 0.36456 33 A18 0.08625 -0.00338 0.00000 0.36555 34 A19 0.01861 -0.00330 -0.00002 0.36714 35 A20 0.04284 0.00103 -0.00002 0.36750 36 A21 -0.06114 0.00225 0.00001 0.36804 37 A22 -0.06084 0.00024 0.00001 0.36840 38 A23 -0.00588 -0.00163 0.00000 0.36898 39 A24 0.06701 0.00143 0.00002 0.39431 40 D1 0.03738 0.00322 0.00004 0.48399 41 D2 -0.03923 -0.00654 -0.00006 0.58637 42 D3 0.12837 0.02740 0.00002 0.84086 43 D4 0.05176 0.01764 0.000001000.00000 44 D5 -0.05063 0.38725 0.000001000.00000 45 D6 0.06272 0.39223 0.000001000.00000 46 D7 -0.04364 0.39097 0.000001000.00000 47 D8 0.02352 0.39669 0.000001000.00000 48 D9 0.13687 0.40167 0.000001000.00000 49 D10 0.03051 0.40041 0.000001000.00000 50 D11 -0.17596 -0.01295 0.000001000.00000 51 D12 0.04289 0.00360 0.000001000.00000 52 D13 0.00880 0.00079 0.000001000.00000 53 D14 -0.10721 -0.02110 0.000001000.00000 54 D15 0.11163 -0.00456 0.000001000.00000 55 D16 0.07754 -0.00736 0.000001000.00000 56 D17 -0.19734 -0.02845 0.000001000.00000 57 D18 0.02150 -0.01190 0.000001000.00000 58 D19 -0.01259 -0.01471 0.000001000.00000 59 D20 0.10893 0.10755 0.000001000.00000 60 D21 0.03495 0.11184 0.000001000.00000 61 D22 0.09073 0.08811 0.000001000.00000 62 D23 0.01674 0.09240 0.000001000.00000 63 D24 -0.08558 0.09768 0.000001000.00000 64 D25 -0.15957 0.10197 0.000001000.00000 65 D26 -0.07922 -0.00111 0.000001000.00000 66 D27 0.01278 0.00933 0.000001000.00000 67 D28 -0.00196 -0.00558 0.000001000.00000 68 D29 0.09003 0.00486 0.000001000.00000 RFO step: Lambda0=6.924258851D-10 Lambda=-3.25192980D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00321363 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48701 -0.00003 0.00000 -0.00010 -0.00010 2.48691 R2 2.02832 0.00000 0.00000 0.00000 0.00000 2.02832 R3 2.03214 0.00001 0.00000 0.00003 0.00003 2.03218 R4 2.87058 -0.00002 0.00000 -0.00013 -0.00013 2.87046 R5 2.03149 -0.00001 0.00000 -0.00006 -0.00006 2.03143 R6 2.92364 0.00003 0.00000 0.00031 0.00031 2.92396 R7 2.05179 0.00001 0.00000 0.00005 0.00005 2.05184 R8 2.05155 -0.00001 0.00000 -0.00005 -0.00005 2.05150 R9 2.85140 0.00006 0.00000 0.00032 0.00032 2.85172 R10 2.05016 -0.00002 0.00000 -0.00010 -0.00010 2.05005 R11 2.05339 0.00003 0.00000 0.00012 0.00012 2.05351 R12 2.48773 0.00005 0.00000 0.00015 0.00015 2.48788 R13 2.03510 -0.00001 0.00000 -0.00004 -0.00004 2.03505 R14 2.03105 -0.00001 0.00000 -0.00005 -0.00005 2.03101 R15 2.02821 0.00001 0.00000 0.00003 0.00003 2.02824 A1 2.12401 0.00000 0.00000 0.00006 0.00006 2.12406 A2 2.13074 0.00000 0.00000 -0.00004 -0.00004 2.13069 A3 2.02844 0.00000 0.00000 -0.00001 -0.00001 2.02843 A4 2.17268 0.00000 0.00000 -0.00008 -0.00008 2.17260 A5 2.08696 0.00000 0.00000 0.00004 0.00004 2.08700 A6 2.02355 0.00000 0.00000 0.00004 0.00004 2.02359 A7 1.96485 0.00001 0.00000 0.00004 0.00004 1.96489 A8 1.91494 0.00001 0.00000 0.00016 0.00016 1.91509 A9 1.90974 -0.00003 0.00000 -0.00049 -0.00049 1.90924 A10 1.90305 -0.00001 0.00000 -0.00012 -0.00012 1.90294 A11 1.89893 0.00003 0.00000 0.00037 0.00037 1.89930 A12 1.86985 0.00000 0.00000 0.00005 0.00005 1.86990 A13 1.95208 0.00002 0.00000 -0.00010 -0.00010 1.95198 A14 1.91289 -0.00001 0.00000 -0.00035 -0.00035 1.91253 A15 1.89395 -0.00001 0.00000 0.00008 0.00008 1.89404 A16 1.92026 -0.00001 0.00000 -0.00017 -0.00017 1.92009 A17 1.90648 0.00001 0.00000 0.00040 0.00040 1.90688 A18 1.87642 0.00000 0.00000 0.00016 0.00016 1.87658 A19 2.18095 0.00003 0.00000 0.00018 0.00018 2.18112 A20 2.01302 -0.00002 0.00000 -0.00008 -0.00008 2.01294 A21 2.08921 -0.00001 0.00000 -0.00010 -0.00010 2.08911 A22 2.12651 0.00000 0.00000 -0.00004 -0.00004 2.12647 A23 2.12656 0.00001 0.00000 0.00009 0.00009 2.12665 A24 2.03011 -0.00001 0.00000 -0.00005 -0.00005 2.03005 D1 3.13294 0.00002 0.00000 0.00106 0.00106 3.13400 D2 -0.00969 0.00002 0.00000 0.00072 0.00072 -0.00897 D3 -0.00967 0.00001 0.00000 0.00030 0.00030 -0.00936 D4 3.13089 0.00000 0.00000 -0.00003 -0.00003 3.13085 D5 3.09483 -0.00001 0.00000 0.00107 0.00107 3.09590 D6 0.97216 0.00000 0.00000 0.00109 0.00109 0.97324 D7 -1.07461 0.00001 0.00000 0.00122 0.00122 -1.07339 D8 -0.04576 0.00000 0.00000 0.00140 0.00140 -0.04436 D9 -2.16843 0.00000 0.00000 0.00141 0.00141 -2.16702 D10 2.06799 0.00002 0.00000 0.00154 0.00154 2.06954 D11 -1.10980 0.00001 0.00000 -0.00040 -0.00040 -1.11019 D12 1.02472 -0.00001 0.00000 -0.00093 -0.00093 1.02379 D13 3.06911 -0.00002 0.00000 -0.00089 -0.00089 3.06822 D14 1.01961 0.00001 0.00000 -0.00025 -0.00025 1.01935 D15 -3.12906 0.00000 0.00000 -0.00079 -0.00079 -3.12985 D16 -1.08467 -0.00001 0.00000 -0.00075 -0.00075 -1.08542 D17 3.05347 0.00002 0.00000 -0.00005 -0.00005 3.05342 D18 -1.09520 0.00001 0.00000 -0.00058 -0.00058 -1.09578 D19 0.94919 0.00000 0.00000 -0.00054 -0.00054 0.94865 D20 2.13325 -0.00001 0.00000 -0.00601 -0.00601 2.12724 D21 -1.00359 -0.00002 0.00000 -0.00642 -0.00642 -1.01001 D22 0.00296 0.00001 0.00000 -0.00537 -0.00537 -0.00241 D23 -3.13388 0.00000 0.00000 -0.00578 -0.00578 -3.13966 D24 -2.05297 0.00000 0.00000 -0.00570 -0.00570 -2.05867 D25 1.09338 -0.00001 0.00000 -0.00611 -0.00611 1.08727 D26 0.00609 -0.00001 0.00000 0.00010 0.00010 0.00619 D27 -3.13937 -0.00002 0.00000 -0.00049 -0.00049 -3.13987 D28 -3.14045 0.00001 0.00000 0.00053 0.00053 -3.13992 D29 -0.00273 -0.00001 0.00000 -0.00006 -0.00006 -0.00279 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.014099 0.001800 NO RMS Displacement 0.003214 0.001200 NO Predicted change in Energy=-1.622441D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296055 0.748324 2.570670 2 6 0 0.408073 0.472248 1.288820 3 6 0 0.311897 -0.923918 0.698252 4 6 0 0.419289 -0.924779 -0.845308 5 6 0 -0.726842 -0.182941 -1.488226 6 6 0 -0.599641 0.852316 -2.291535 7 1 0 0.378419 1.752517 2.940634 8 1 0 0.578430 1.268857 0.587404 9 1 0 -1.708782 -0.553184 -1.246491 10 1 0 0.363307 1.249099 -2.556882 11 1 0 -1.451595 1.344138 -2.720783 12 1 0 0.115771 -0.015570 3.305796 13 1 0 -0.629787 -1.380295 0.987887 14 1 0 1.105738 -1.542772 1.104917 15 1 0 1.363023 -0.481121 -1.144333 16 1 0 0.418110 -1.955058 -1.190821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316018 0.000000 3 C 2.510497 1.518981 0.000000 4 C 3.805702 2.550748 1.547292 0.000000 5 C 4.288148 3.070715 2.531543 1.509066 0.000000 6 C 4.945112 3.738835 3.595100 2.507560 1.316528 7 H 1.073341 2.090085 3.492278 4.637126 4.958064 8 H 2.069791 1.074985 2.211694 2.624886 2.849507 9 H 4.503778 3.458380 2.828889 2.197206 1.076904 10 H 5.152387 3.923637 3.914147 2.767375 2.093130 11 H 5.604351 4.505050 4.465846 3.487921 2.091993 12 H 1.075382 2.095613 2.768184 4.260334 4.870385 13 H 2.809521 2.144675 1.085788 2.160708 2.752128 14 H 2.837806 2.140296 1.085606 2.157894 3.454255 15 H 4.056008 2.782279 2.167038 1.084842 2.138857 16 H 4.633788 3.469948 2.154792 1.086672 2.130672 6 7 8 9 10 6 C 0.000000 7 H 5.398384 0.000000 8 H 3.138415 2.410731 0.000000 9 H 2.073100 5.215811 3.451716 0.000000 10 H 1.074763 5.520538 3.151698 3.042845 0.000000 11 H 1.073297 5.963837 3.882108 2.416508 1.824765 12 H 5.709217 1.824406 3.041950 4.933694 6.002637 13 H 3.967376 3.826775 2.939078 2.615490 4.523863 14 H 4.492288 3.841586 2.907083 3.798674 4.664174 15 H 2.635560 4.758732 2.583973 3.074348 2.447118 16 H 3.182568 5.551271 3.685297 2.547944 3.483640 11 12 13 14 15 11 H 0.000000 12 H 6.373781 0.000000 13 H 4.674626 2.791242 0.000000 14 H 5.432327 2.855915 1.747038 0.000000 15 H 3.706594 4.644999 3.053878 2.500484 0.000000 16 H 4.089165 4.906382 2.484997 2.431712 1.751431 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 2.605737 0.694467 0.095178 2 6 0 1.363756 0.383338 -0.209100 3 6 0 0.713454 -0.955339 0.094798 4 6 0 -0.775105 -1.001645 -0.324915 5 6 0 -1.608608 -0.012555 0.452423 6 6 0 -2.329554 0.950887 -0.081675 7 1 0 3.022520 1.653426 -0.147206 8 1 0 0.742216 1.106088 -0.706005 9 1 0 -1.585361 -0.130962 1.522546 10 1 0 -2.378752 1.099342 -1.144998 11 1 0 -2.903777 1.628891 0.520442 12 1 0 3.259486 0.006285 0.600613 13 1 0 0.788472 -1.166452 1.157220 14 1 0 1.248973 -1.742800 -0.426416 15 1 0 -0.859376 -0.803486 -1.388171 16 1 0 -1.152480 -2.005259 -0.148275 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0914070 1.8883775 1.6134823 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 216.9940394707 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= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000480 0.000150 0.000160 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4722818. 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) = -231.689440703 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0018 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 -0.000030741 0.000006363 0.000032485 2 6 -0.000025473 0.000007134 -0.000017901 3 6 -0.000005535 -0.000017032 -0.000023126 4 6 -0.000009965 0.000034125 0.000036583 5 6 0.000022153 -0.000014278 -0.000041812 6 6 0.000007874 -0.000076175 0.000012750 7 1 0.000025412 -0.000002074 0.000002718 8 1 -0.000012248 0.000012012 -0.000004543 9 1 -0.000008426 0.000010589 0.000025448 10 1 0.000011491 0.000003125 -0.000005105 11 1 0.000000054 0.000003897 0.000022084 12 1 0.000005741 0.000004890 0.000003196 13 1 0.000006751 0.000015795 0.000002111 14 1 0.000001371 -0.000035821 -0.000026076 15 1 0.000021286 0.000003269 -0.000012603 16 1 -0.000009745 0.000044182 -0.000006211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076175 RMS 0.000021652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070642 RMS 0.000020457 Search for a saddle point. Step number 60 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 41 42 43 44 45 46 47 48 49 53 54 55 56 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00223 0.00250 0.00503 0.02250 0.02430 Eigenvalues --- 0.03279 0.03967 0.04534 0.04844 0.05115 Eigenvalues --- 0.05476 0.05963 0.06118 0.08925 0.09707 Eigenvalues --- 0.13179 0.13402 0.15561 0.16027 0.16119 Eigenvalues --- 0.16255 0.16459 0.16595 0.21906 0.22323 Eigenvalues --- 0.23389 0.24851 0.27805 0.31094 0.34032 Eigenvalues --- 0.36065 0.36457 0.36555 0.36716 0.36754 Eigenvalues --- 0.36806 0.36843 0.36898 0.39431 0.47965 Eigenvalues --- 0.58686 0.840731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D9 D8 D7 D6 1 0.41646 0.41557 0.40969 0.40155 0.40065 D5 D17 D3 D14 D19 1 0.39477 -0.03172 0.03001 -0.02967 -0.02894 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25395 -0.00011 0.00002 -0.00223 2 R2 -0.14149 0.00008 0.00003 0.00250 3 R3 0.30231 0.00047 0.00000 0.00503 4 R4 -0.27105 -0.00004 0.00000 0.02250 5 R5 0.00011 -0.00063 0.00001 0.02430 6 R6 0.21588 0.00138 0.00002 0.03279 7 R7 0.09462 0.00162 -0.00002 0.03967 8 R8 -0.00005 -0.00220 0.00000 0.04534 9 R9 -0.27051 0.00087 -0.00005 0.04844 10 R10 -0.02997 -0.00037 0.00000 0.05115 11 R11 0.10407 0.00019 0.00000 0.05476 12 R12 0.25392 0.00107 -0.00001 0.05963 13 R13 0.00000 0.00028 0.00001 0.06118 14 R14 -0.00001 -0.00007 0.00000 0.08925 15 R15 -0.26282 0.00009 0.00002 0.09707 16 A1 0.19573 -0.00126 -0.00006 0.13179 17 A2 -0.20935 0.00196 0.00003 0.13402 18 A3 0.01376 -0.00070 0.00002 0.15561 19 A4 0.01872 -0.00251 0.00001 0.16027 20 A5 -0.06120 0.00247 -0.00001 0.16119 21 A6 0.04240 0.00002 0.00000 0.16255 22 A7 0.02035 0.00313 0.00001 0.16459 23 A8 0.14258 -0.00296 -0.00002 0.16595 24 A9 0.01321 0.00268 0.00000 0.21906 25 A10 -0.17867 -0.00462 -0.00002 0.22323 26 A11 -0.01238 0.00223 0.00001 0.23389 27 A12 0.01306 -0.00061 -0.00004 0.24851 28 A13 0.03120 0.00539 -0.00003 0.27805 29 A14 -0.12614 -0.00004 0.00007 0.31094 30 A15 -0.11723 -0.00291 0.00002 0.34032 31 A16 0.22505 0.00047 0.00000 0.36065 32 A17 -0.10152 -0.00338 0.00001 0.36457 33 A18 0.08619 0.00022 0.00000 0.36555 34 A19 0.01859 0.00082 0.00002 0.36716 35 A20 0.04283 -0.00044 0.00003 0.36754 36 A21 -0.06115 -0.00037 -0.00002 0.36806 37 A22 -0.06082 -0.00072 -0.00002 0.36843 38 A23 -0.00587 0.00047 0.00000 0.36898 39 A24 0.06702 0.00024 -0.00001 0.39431 40 D1 0.03735 0.02407 0.00001 0.47965 41 D2 -0.03924 0.00865 0.00008 0.58686 42 D3 0.12836 0.03001 -0.00002 0.84073 43 D4 0.05177 0.01459 0.000001000.00000 44 D5 -0.05064 0.39477 0.000001000.00000 45 D6 0.06269 0.40065 0.000001000.00000 46 D7 -0.04366 0.40155 0.000001000.00000 47 D8 0.02350 0.40969 0.000001000.00000 48 D9 0.13683 0.41557 0.000001000.00000 49 D10 0.03048 0.41646 0.000001000.00000 50 D11 -0.17597 -0.02473 0.000001000.00000 51 D12 0.04289 -0.02053 0.000001000.00000 52 D13 0.00881 -0.02196 0.000001000.00000 53 D14 -0.10722 -0.02967 0.000001000.00000 54 D15 0.11164 -0.02548 0.000001000.00000 55 D16 0.07755 -0.02690 0.000001000.00000 56 D17 -0.19737 -0.03172 0.000001000.00000 57 D18 0.02149 -0.02752 0.000001000.00000 58 D19 -0.01259 -0.02894 0.000001000.00000 59 D20 0.10909 -0.00070 0.000001000.00000 60 D21 0.03511 -0.00340 0.000001000.00000 61 D22 0.09093 -0.00464 0.000001000.00000 62 D23 0.01695 -0.00734 0.000001000.00000 63 D24 -0.08544 -0.00317 0.000001000.00000 64 D25 -0.15942 -0.00586 0.000001000.00000 65 D26 -0.07921 0.00002 0.000001000.00000 66 D27 0.01280 -0.00144 0.000001000.00000 67 D28 -0.00198 0.00282 0.000001000.00000 68 D29 0.09003 0.00136 0.000001000.00000 RFO step: Lambda0=1.075799913D-07 Lambda=-6.38657340D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00322209 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48691 0.00004 0.00000 0.00005 0.00005 2.48696 R2 2.02832 0.00000 0.00000 0.00001 0.00001 2.02833 R3 2.03218 0.00000 0.00000 -0.00001 -0.00001 2.03216 R4 2.87046 0.00003 0.00000 0.00009 0.00009 2.87055 R5 2.03143 0.00001 0.00000 0.00004 0.00004 2.03147 R6 2.92396 -0.00003 0.00000 -0.00021 -0.00021 2.92375 R7 2.05184 -0.00001 0.00000 -0.00003 -0.00003 2.05182 R8 2.05150 0.00001 0.00000 0.00003 0.00003 2.05153 R9 2.85172 -0.00007 0.00000 -0.00011 -0.00011 2.85161 R10 2.05005 0.00002 0.00000 0.00006 0.00006 2.05011 R11 2.05351 -0.00004 0.00000 -0.00004 -0.00004 2.05347 R12 2.48788 -0.00007 0.00000 -0.00008 -0.00008 2.48779 R13 2.03505 0.00001 0.00000 0.00002 0.00002 2.03508 R14 2.03101 0.00001 0.00000 0.00002 0.00002 2.03103 R15 2.02824 -0.00001 0.00000 -0.00001 -0.00001 2.02823 A1 2.12406 0.00000 0.00000 -0.00003 -0.00003 2.12403 A2 2.13069 0.00001 0.00000 0.00004 0.00004 2.13073 A3 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 A4 2.17260 0.00001 0.00000 0.00008 0.00008 2.17268 A5 2.08700 -0.00001 0.00000 -0.00002 -0.00002 2.08697 A6 2.02359 0.00000 0.00000 -0.00005 -0.00005 2.02353 A7 1.96489 0.00002 0.00000 0.00000 0.00000 1.96489 A8 1.91509 -0.00002 0.00000 -0.00008 -0.00008 1.91501 A9 1.90924 0.00003 0.00000 0.00021 0.00021 1.90945 A10 1.90294 0.00001 0.00000 0.00009 0.00009 1.90303 A11 1.89930 -0.00004 0.00000 -0.00019 -0.00019 1.89911 A12 1.86990 0.00000 0.00000 -0.00003 -0.00003 1.86987 A13 1.95198 0.00001 0.00000 0.00014 0.00014 1.95212 A14 1.91253 0.00002 0.00000 0.00016 0.00016 1.91270 A15 1.89404 0.00000 0.00000 0.00001 0.00001 1.89405 A16 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A17 1.90688 -0.00002 0.00000 -0.00020 -0.00020 1.90668 A18 1.87658 0.00000 0.00000 -0.00012 -0.00012 1.87646 A19 2.18112 -0.00003 0.00000 -0.00009 -0.00009 2.18103 A20 2.01294 0.00001 0.00000 0.00003 0.00003 2.01297 A21 2.08911 0.00002 0.00000 0.00006 0.00006 2.08917 A22 2.12647 0.00001 0.00000 0.00003 0.00003 2.12651 A23 2.12665 -0.00001 0.00000 -0.00005 -0.00005 2.12660 A24 2.03005 0.00001 0.00000 0.00002 0.00002 2.03007 D1 3.13400 -0.00002 0.00000 -0.00058 -0.00058 3.13341 D2 -0.00897 -0.00002 0.00000 -0.00039 -0.00039 -0.00936 D3 -0.00936 0.00000 0.00000 -0.00019 -0.00019 -0.00955 D4 3.13085 0.00001 0.00000 0.00001 0.00001 3.13086 D5 3.09590 0.00002 0.00000 -0.00254 -0.00254 3.09336 D6 0.97324 0.00001 0.00000 -0.00260 -0.00260 0.97064 D7 -1.07339 0.00000 0.00000 -0.00263 -0.00263 -1.07602 D8 -0.04436 0.00001 0.00000 -0.00273 -0.00273 -0.04709 D9 -2.16702 0.00000 0.00000 -0.00279 -0.00279 -2.16981 D10 2.06954 0.00000 0.00000 -0.00282 -0.00282 2.06671 D11 -1.11019 0.00000 0.00000 0.00088 0.00088 -1.10931 D12 1.02379 0.00002 0.00000 0.00109 0.00109 1.02488 D13 3.06822 0.00002 0.00000 0.00104 0.00104 3.06926 D14 1.01935 -0.00001 0.00000 0.00084 0.00084 1.02020 D15 -3.12985 0.00001 0.00000 0.00105 0.00105 -3.12880 D16 -1.08542 0.00001 0.00000 0.00100 0.00100 -1.08442 D17 3.05342 -0.00002 0.00000 0.00075 0.00075 3.05417 D18 -1.09578 -0.00001 0.00000 0.00096 0.00096 -1.09482 D19 0.94865 0.00000 0.00000 0.00091 0.00091 0.94956 D20 2.12724 0.00002 0.00000 0.00564 0.00564 2.13288 D21 -1.01001 0.00003 0.00000 0.00562 0.00562 -1.00438 D22 -0.00241 0.00000 0.00000 0.00533 0.00533 0.00292 D23 -3.13966 0.00001 0.00000 0.00532 0.00532 -3.13434 D24 -2.05867 0.00001 0.00000 0.00560 0.00560 -2.05306 D25 1.08727 0.00002 0.00000 0.00559 0.00559 1.09286 D26 0.00619 0.00001 0.00000 -0.00036 -0.00036 0.00583 D27 -3.13987 0.00002 0.00000 -0.00007 -0.00007 -3.13994 D28 -3.13992 0.00000 0.00000 -0.00034 -0.00034 -3.14026 D29 -0.00279 0.00001 0.00000 -0.00006 -0.00006 -0.00285 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.013342 0.001800 NO RMS Displacement 0.003222 0.001200 NO Predicted change in Energy=-2.655356D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294507 0.747378 2.571717 2 6 0 0.408558 0.471942 1.289883 3 6 0 0.313072 -0.923894 0.698302 4 6 0 0.419384 -0.923505 -0.845222 5 6 0 -0.727002 -0.181113 -1.486904 6 6 0 -0.599807 0.850935 -2.294261 7 1 0 0.377005 1.751311 2.942367 8 1 0 0.580408 1.268895 0.589186 9 1 0 -1.709067 -0.548036 -1.240602 10 1 0 0.363257 1.244532 -2.563943 11 1 0 -1.451937 1.343347 -2.722470 12 1 0 0.112698 -0.016806 3.306154 13 1 0 -0.628032 -1.381178 0.988336 14 1 0 1.107683 -1.542585 1.103757 15 1 0 1.363027 -0.479890 -1.144713 16 1 0 0.417711 -1.953472 -1.191588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316044 0.000000 3 C 2.510613 1.519027 0.000000 4 C 3.805642 2.550698 1.547181 0.000000 5 C 4.286955 3.070264 2.531522 1.509007 0.000000 6 C 4.948561 3.742528 3.597054 2.507409 1.316483 7 H 1.073345 2.090092 3.492368 4.637053 4.956968 8 H 2.069818 1.075008 2.211719 2.624895 2.849911 9 H 4.497352 3.453700 2.826599 2.197181 1.076916 10 H 5.160124 3.930765 3.917503 2.767225 2.093118 11 H 5.606573 4.507745 4.467362 3.487767 2.091921 12 H 1.075374 2.095652 2.768365 4.260291 4.868829 13 H 2.808723 2.144646 1.085775 2.160667 2.752593 14 H 2.839030 2.140500 1.085624 2.157669 3.454157 15 H 4.057064 2.782849 2.167083 1.084874 2.138828 16 H 4.633814 3.469930 2.154684 1.086649 2.130455 6 7 8 9 10 6 C 0.000000 7 H 5.402509 0.000000 8 H 3.143543 2.410718 0.000000 9 H 2.073108 5.209215 3.448341 0.000000 10 H 1.074774 5.529598 3.160691 3.042870 0.000000 11 H 1.073294 5.966728 3.886262 2.416481 1.824782 12 H 5.711854 1.824400 3.041989 4.926867 6.009308 13 H 3.969707 3.826333 2.939820 2.613604 4.527217 14 H 4.493438 3.842411 2.906411 3.797266 4.666285 15 H 2.635389 4.759697 2.584017 3.074346 2.446913 16 H 3.180555 5.551275 3.685278 2.549674 3.480453 11 12 13 14 15 11 H 0.000000 12 H 6.375140 0.000000 13 H 4.676745 2.789708 0.000000 14 H 5.433257 2.858067 1.747021 0.000000 15 H 3.706419 4.646287 3.053938 2.500028 0.000000 16 H 4.087567 4.906464 2.484586 2.431769 1.751361 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 2.606120 0.694922 0.095029 2 6 0 1.364569 0.383078 -0.210382 3 6 0 0.714029 -0.955280 0.094640 4 6 0 -0.774830 -1.001191 -0.323643 5 6 0 -1.607169 -0.010740 0.453093 6 6 0 -2.332763 0.948571 -0.082037 7 1 0 3.023153 1.653426 -0.148738 8 1 0 0.743584 1.104926 -0.709336 9 1 0 -1.578855 -0.124398 1.523621 10 1 0 -2.386805 1.092412 -1.145770 11 1 0 -2.905964 1.627807 0.519658 12 1 0 3.259332 0.007725 0.602477 13 1 0 0.790049 -1.165963 1.157062 14 1 0 1.248579 -1.743295 -0.426769 15 1 0 -0.860102 -0.804509 -1.387126 16 1 0 -1.152701 -2.004290 -0.145282 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0987403 1.8867551 1.6127970 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 216.9831796557 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= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000560 -0.000154 -0.000165 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4722818. 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) = -231.689440958 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0018 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 -0.000006833 0.000001695 -0.000001063 2 6 -0.000005830 -0.000000637 -0.000005086 3 6 0.000004118 -0.000000333 -0.000001037 4 6 -0.000002023 0.000009347 0.000008207 5 6 0.000003255 -0.000001837 -0.000003418 6 6 -0.000001560 -0.000008320 0.000001238 7 1 0.000003123 -0.000002100 -0.000000362 8 1 0.000001262 0.000002792 -0.000000578 9 1 -0.000000629 -0.000002993 -0.000001445 10 1 0.000001882 0.000000167 -0.000000814 11 1 0.000001565 0.000001650 0.000005803 12 1 0.000002128 -0.000000909 0.000002049 13 1 0.000001024 0.000003610 0.000000345 14 1 -0.000000488 -0.000006809 -0.000003662 15 1 0.000002584 -0.000000891 -0.000003137 16 1 -0.000003576 0.000005569 0.000002959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009347 RMS 0.000003591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009584 RMS 0.000003015 Search for a saddle point. Step number 61 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 41 42 43 44 45 46 47 48 49 53 54 55 56 57 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00267 0.00267 0.00495 0.02251 0.02447 Eigenvalues --- 0.03324 0.04008 0.04535 0.04957 0.05118 Eigenvalues --- 0.05476 0.05949 0.06117 0.08922 0.09723 Eigenvalues --- 0.13258 0.13423 0.15562 0.16028 0.16120 Eigenvalues --- 0.16257 0.16459 0.16595 0.21906 0.22333 Eigenvalues --- 0.23402 0.24841 0.27828 0.31251 0.34036 Eigenvalues --- 0.36057 0.36458 0.36555 0.36719 0.36768 Eigenvalues --- 0.36814 0.36848 0.36900 0.39433 0.47482 Eigenvalues --- 0.58747 0.840611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D9 D8 D7 D6 1 0.41636 0.41464 0.41333 0.39675 0.39502 D5 D13 D16 D19 D12 1 0.39372 -0.03544 -0.03457 -0.03410 -0.03345 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.25395 0.00048 0.00000 -0.00267 2 R2 -0.14149 0.00110 0.00000 0.00267 3 R3 0.30231 -0.00078 0.00000 0.00495 4 R4 -0.27105 0.00306 0.00000 0.02251 5 R5 0.00010 -0.00187 0.00000 0.02447 6 R6 0.21588 0.00704 0.00000 0.03324 7 R7 0.09462 0.00261 0.00000 0.04008 8 R8 -0.00005 -0.00299 0.00000 0.04535 9 R9 -0.27051 0.00529 -0.00001 0.04957 10 R10 -0.02997 -0.00103 0.00000 0.05118 11 R11 0.10408 0.00238 0.00000 0.05476 12 R12 0.25392 0.00209 0.00000 0.05949 13 R13 0.00000 -0.00012 0.00001 0.06117 14 R14 -0.00001 -0.00084 0.00000 0.08922 15 R15 -0.26282 0.00108 0.00000 0.09723 16 A1 0.19572 -0.00013 -0.00001 0.13258 17 A2 -0.20936 0.00053 0.00000 0.13423 18 A3 0.01375 -0.00041 0.00000 0.15562 19 A4 0.01872 0.00042 0.00000 0.16028 20 A5 -0.06120 0.00234 0.00000 0.16120 21 A6 0.04241 -0.00278 0.00000 0.16257 22 A7 0.02036 0.00461 0.00000 0.16459 23 A8 0.14257 0.00027 0.00000 0.16595 24 A9 0.01321 -0.00492 0.00000 0.21906 25 A10 -0.17868 -0.00362 0.00000 0.22333 26 A11 -0.01239 0.00269 0.00000 0.23402 27 A12 0.01304 0.00082 -0.00001 0.24841 28 A13 0.03118 0.00337 0.00000 0.27828 29 A14 -0.12616 -0.00350 0.00000 0.31251 30 A15 -0.11724 -0.00020 0.00000 0.34036 31 A16 0.22505 -0.00164 0.00000 0.36057 32 A17 -0.10150 0.00182 0.00000 0.36458 33 A18 0.08622 0.00007 0.00000 0.36555 34 A19 0.01859 0.00159 0.00000 0.36719 35 A20 0.04283 0.00053 0.00000 0.36768 36 A21 -0.06115 -0.00210 -0.00001 0.36814 37 A22 -0.06083 -0.00034 0.00000 0.36848 38 A23 -0.00588 0.00042 0.00000 0.36900 39 A24 0.06702 -0.00012 0.00000 0.39433 40 D1 0.03737 0.02981 -0.00001 0.47482 41 D2 -0.03923 0.00953 0.00001 0.58747 42 D3 0.12837 0.02412 -0.00001 0.84061 43 D4 0.05177 0.00384 0.000001000.00000 44 D5 -0.05060 0.39372 0.000001000.00000 45 D6 0.06273 0.39502 0.000001000.00000 46 D7 -0.04362 0.39675 0.000001000.00000 47 D8 0.02354 0.41333 0.000001000.00000 48 D9 0.13688 0.41464 0.000001000.00000 49 D10 0.03053 0.41636 0.000001000.00000 50 D11 -0.17593 -0.03120 0.000001000.00000 51 D12 0.04292 -0.03345 0.000001000.00000 52 D13 0.00884 -0.03544 0.000001000.00000 53 D14 -0.10719 -0.03033 0.000001000.00000 54 D15 0.11166 -0.03259 0.000001000.00000 55 D16 0.07758 -0.03457 0.000001000.00000 56 D17 -0.19733 -0.02986 0.000001000.00000 57 D18 0.02153 -0.03211 0.000001000.00000 58 D19 -0.01256 -0.03410 0.000001000.00000 59 D20 0.10894 0.02395 0.000001000.00000 60 D21 0.03496 0.01889 0.000001000.00000 61 D22 0.09076 0.02726 0.000001000.00000 62 D23 0.01677 0.02220 0.000001000.00000 63 D24 -0.08558 0.02705 0.000001000.00000 64 D25 -0.15957 0.02199 0.000001000.00000 65 D26 -0.07920 -0.00634 0.000001000.00000 66 D27 0.01280 -0.01910 0.000001000.00000 67 D28 -0.00197 -0.00107 0.000001000.00000 68 D29 0.09003 -0.01382 0.000001000.00000 RFO step: Lambda0=1.705169931D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023802 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48696 0.00000 0.00000 0.00000 0.00000 2.48696 R2 2.02833 0.00000 0.00000 -0.00001 -0.00001 2.02832 R3 2.03216 0.00000 0.00000 0.00000 0.00000 2.03217 R4 2.87055 0.00000 0.00000 -0.00001 -0.00001 2.87053 R5 2.03147 0.00000 0.00000 0.00001 0.00001 2.03148 R6 2.92375 -0.00001 0.00000 -0.00003 -0.00003 2.92372 R7 2.05182 0.00000 0.00000 -0.00001 -0.00001 2.05181 R8 2.05153 0.00000 0.00000 0.00001 0.00001 2.05154 R9 2.85161 -0.00001 0.00000 -0.00004 -0.00004 2.85157 R10 2.05011 0.00000 0.00000 0.00001 0.00001 2.05012 R11 2.05347 -0.00001 0.00000 -0.00002 -0.00002 2.05345 R12 2.48779 -0.00001 0.00000 -0.00001 -0.00001 2.48778 R13 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 R14 2.03103 0.00000 0.00000 0.00001 0.00001 2.03103 R15 2.02823 0.00000 0.00000 -0.00001 -0.00001 2.02822 A1 2.12403 0.00000 0.00000 -0.00001 -0.00001 2.12402 A2 2.13073 0.00000 0.00000 0.00001 0.00001 2.13074 A3 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 A4 2.17268 0.00000 0.00000 -0.00001 -0.00001 2.17266 A5 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A6 2.02353 0.00000 0.00000 0.00002 0.00002 2.02355 A7 1.96489 0.00000 0.00000 0.00000 0.00000 1.96489 A8 1.91501 0.00000 0.00000 -0.00003 -0.00003 1.91499 A9 1.90945 0.00001 0.00000 0.00006 0.00006 1.90951 A10 1.90303 0.00000 0.00000 -0.00001 -0.00001 1.90302 A11 1.89911 0.00000 0.00000 -0.00002 -0.00002 1.89908 A12 1.86987 0.00000 0.00000 -0.00001 -0.00001 1.86986 A13 1.95212 0.00000 0.00000 0.00000 0.00000 1.95212 A14 1.91270 0.00000 0.00000 0.00004 0.00004 1.91274 A15 1.89405 0.00000 0.00000 -0.00003 -0.00003 1.89401 A16 1.92009 0.00000 0.00000 0.00003 0.00003 1.92012 A17 1.90668 0.00000 0.00000 -0.00004 -0.00004 1.90664 A18 1.87646 0.00000 0.00000 0.00000 0.00000 1.87646 A19 2.18103 0.00000 0.00000 -0.00001 -0.00001 2.18102 A20 2.01297 0.00000 0.00000 0.00000 0.00000 2.01297 A21 2.08917 0.00000 0.00000 0.00001 0.00001 2.08919 A22 2.12651 0.00000 0.00000 0.00000 0.00000 2.12650 A23 2.12660 0.00000 0.00000 0.00000 0.00000 2.12660 A24 2.03007 0.00000 0.00000 0.00001 0.00001 2.03008 D1 3.13341 0.00000 0.00000 -0.00007 -0.00007 3.13334 D2 -0.00936 0.00000 0.00000 -0.00004 -0.00004 -0.00940 D3 -0.00955 0.00000 0.00000 0.00002 0.00002 -0.00953 D4 3.13086 0.00000 0.00000 0.00005 0.00005 3.13091 D5 3.09336 0.00000 0.00000 0.00013 0.00013 3.09349 D6 0.97064 0.00000 0.00000 0.00015 0.00015 0.97080 D7 -1.07602 0.00000 0.00000 0.00014 0.00014 -1.07588 D8 -0.04709 0.00000 0.00000 0.00010 0.00010 -0.04700 D9 -2.16981 0.00000 0.00000 0.00012 0.00012 -2.16969 D10 2.06671 0.00000 0.00000 0.00011 0.00011 2.06682 D11 -1.10931 0.00000 0.00000 -0.00008 -0.00008 -1.10939 D12 1.02488 0.00000 0.00000 -0.00001 -0.00001 1.02487 D13 3.06926 0.00000 0.00000 -0.00001 -0.00001 3.06925 D14 1.02020 0.00000 0.00000 -0.00012 -0.00012 1.02008 D15 -3.12880 0.00000 0.00000 -0.00005 -0.00005 -3.12885 D16 -1.08442 0.00000 0.00000 -0.00005 -0.00005 -1.08446 D17 3.05417 0.00000 0.00000 -0.00014 -0.00014 3.05403 D18 -1.09482 0.00000 0.00000 -0.00008 -0.00008 -1.09490 D19 0.94956 0.00000 0.00000 -0.00007 -0.00007 0.94948 D20 2.13288 0.00000 0.00000 -0.00043 -0.00043 2.13245 D21 -1.00438 0.00000 0.00000 -0.00036 -0.00036 -1.00475 D22 0.00292 0.00000 0.00000 -0.00050 -0.00050 0.00242 D23 -3.13434 0.00000 0.00000 -0.00043 -0.00043 -3.13477 D24 -2.05306 0.00000 0.00000 -0.00050 -0.00050 -2.05356 D25 1.09286 0.00000 0.00000 -0.00043 -0.00043 1.09243 D26 0.00583 0.00000 0.00000 0.00009 0.00009 0.00593 D27 -3.13994 0.00001 0.00000 0.00017 0.00017 -3.13977 D28 -3.14026 0.00000 0.00000 0.00002 0.00002 -3.14025 D29 -0.00285 0.00000 0.00000 0.00010 0.00010 -0.00276 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000990 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-3.837945D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 1.3161 1.3161 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0733 1.0734 1.0734 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0754 1.0746 1.0746 -DE/DX = 0.0 ! ! R4 R(2,3) 1.519 1.5089 1.5089 -DE/DX = 0.0 ! ! R5 R(2,8) 1.075 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5472 1.5528 1.5528 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0858 1.0856 1.0856 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0856 1.0848 1.0848 -DE/DX = 0.0 ! ! R9 R(4,5) 1.509 1.5089 1.5089 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0849 1.0848 1.0848 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0866 1.0856 1.0856 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3165 1.3161 1.3161 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0769 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0748 1.0746 1.0746 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0733 1.0734 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.698 121.8675 121.8675 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.0819 121.8227 121.8227 -DE/DX = 0.0 ! ! A3 A(7,1,12) 116.22 116.3095 116.3095 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4852 124.8058 124.8058 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5748 119.6797 119.6797 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.9399 115.5065 115.5065 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.5802 111.3488 111.3488 -DE/DX = 0.0 ! ! A8 A(2,3,13) 109.7221 109.9726 109.9726 -DE/DX = 0.0 ! ! A9 A(2,3,14) 109.4034 109.9612 109.9612 -DE/DX = 0.0 ! ! A10 A(4,3,13) 109.0355 108.3445 108.3445 -DE/DX = 0.0 ! ! A11 A(4,3,14) 108.8108 109.4122 109.4122 -DE/DX = 0.0 ! ! A12 A(13,3,14) 107.1356 107.715 107.715 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.8484 111.3488 111.3488 -DE/DX = 0.0 ! ! A14 A(3,4,15) 109.5895 109.4122 109.4122 -DE/DX = 0.0 ! ! A15 A(3,4,16) 108.5208 108.3445 108.3445 -DE/DX = 0.0 ! ! A16 A(5,4,15) 110.0131 109.9612 109.9612 -DE/DX = 0.0 ! ! A17 A(5,4,16) 109.2445 109.9726 109.9726 -DE/DX = 0.0 ! ! A18 A(15,4,16) 107.5132 107.715 107.715 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.964 124.8058 124.8058 -DE/DX = 0.0 ! ! A20 A(4,5,9) 115.3347 115.5065 115.5065 -DE/DX = 0.0 ! ! A21 A(6,5,9) 119.7008 119.6797 119.6797 -DE/DX = 0.0 ! ! A22 A(5,6,10) 121.8399 121.8227 121.8227 -DE/DX = 0.0 ! ! A23 A(5,6,11) 121.8453 121.8675 121.8675 -DE/DX = 0.0 ! ! A24 A(10,6,11) 116.3144 116.3095 116.3095 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.5314 179.1081 179.1081 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) -0.5361 0.1899 0.1899 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.5474 -1.0921 -1.0921 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 179.3851 179.9897 179.9897 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 177.2364 -114.6688 -114.6688 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 55.6138 125.2257 125.2257 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) -61.6514 6.7722 6.7722 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) -2.6983 64.2899 64.2899 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -124.3209 -55.8156 -55.8156 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) 118.4139 -174.2692 -174.2692 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -63.5589 -180.0 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 58.7214 -58.2398 -58.2398 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) 175.8557 58.9374 58.9374 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 58.4529 -58.9374 -58.9374 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -179.2668 62.8228 62.8228 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -62.1324 180.0 180.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 174.991 58.2398 58.2398 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -62.7287 180.0 180.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 54.4056 -62.8228 -62.8228 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 122.2051 114.6688 114.6688 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -57.5469 -64.2899 -64.2899 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) 0.1673 -6.7722 -6.7722 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) -179.5847 174.2692 174.2692 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) -117.6319 -125.2257 -125.2257 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 62.6161 55.8156 55.8156 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 0.3341 1.0921 1.0921 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -179.9053 -179.1081 -179.1081 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -179.9239 -179.9897 -179.9897 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -0.1634 -0.1899 -0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294507 0.747378 2.571717 2 6 0 0.408558 0.471942 1.289883 3 6 0 0.313072 -0.923894 0.698302 4 6 0 0.419384 -0.923505 -0.845222 5 6 0 -0.727002 -0.181113 -1.486904 6 6 0 -0.599807 0.850935 -2.294261 7 1 0 0.377005 1.751311 2.942367 8 1 0 0.580408 1.268895 0.589186 9 1 0 -1.709067 -0.548036 -1.240602 10 1 0 0.363257 1.244532 -2.563943 11 1 0 -1.451937 1.343347 -2.722470 12 1 0 0.112698 -0.016806 3.306154 13 1 0 -0.628032 -1.381178 0.988336 14 1 0 1.107683 -1.542585 1.103757 15 1 0 1.363027 -0.479890 -1.144713 16 1 0 0.417711 -1.953472 -1.191588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316044 0.000000 3 C 2.510613 1.519027 0.000000 4 C 3.805642 2.550698 1.547181 0.000000 5 C 4.286955 3.070264 2.531522 1.509007 0.000000 6 C 4.948561 3.742528 3.597054 2.507409 1.316483 7 H 1.073345 2.090092 3.492368 4.637053 4.956968 8 H 2.069818 1.075008 2.211719 2.624895 2.849911 9 H 4.497352 3.453700 2.826599 2.197181 1.076916 10 H 5.160124 3.930765 3.917503 2.767225 2.093118 11 H 5.606573 4.507745 4.467362 3.487767 2.091921 12 H 1.075374 2.095652 2.768365 4.260291 4.868829 13 H 2.808723 2.144646 1.085775 2.160667 2.752593 14 H 2.839030 2.140500 1.085624 2.157669 3.454157 15 H 4.057064 2.782849 2.167083 1.084874 2.138828 16 H 4.633814 3.469930 2.154684 1.086649 2.130455 6 7 8 9 10 6 C 0.000000 7 H 5.402509 0.000000 8 H 3.143543 2.410718 0.000000 9 H 2.073108 5.209215 3.448341 0.000000 10 H 1.074774 5.529598 3.160691 3.042870 0.000000 11 H 1.073294 5.966728 3.886262 2.416481 1.824782 12 H 5.711854 1.824400 3.041989 4.926867 6.009308 13 H 3.969707 3.826333 2.939820 2.613604 4.527217 14 H 4.493438 3.842411 2.906411 3.797266 4.666285 15 H 2.635389 4.759697 2.584017 3.074346 2.446913 16 H 3.180555 5.551275 3.685278 2.549674 3.480453 11 12 13 14 15 11 H 0.000000 12 H 6.375140 0.000000 13 H 4.676745 2.789708 0.000000 14 H 5.433257 2.858067 1.747021 0.000000 15 H 3.706419 4.646287 3.053938 2.500028 0.000000 16 H 4.087567 4.906464 2.484586 2.431769 1.751361 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 2.606120 0.694922 0.095029 2 6 0 1.364569 0.383078 -0.210382 3 6 0 0.714029 -0.955280 0.094640 4 6 0 -0.774830 -1.001191 -0.323643 5 6 0 -1.607169 -0.010740 0.453093 6 6 0 -2.332763 0.948571 -0.082037 7 1 0 3.023153 1.653426 -0.148738 8 1 0 0.743584 1.104926 -0.709336 9 1 0 -1.578855 -0.124398 1.523621 10 1 0 -2.386805 1.092412 -1.145770 11 1 0 -2.905964 1.627807 0.519658 12 1 0 3.259332 0.007725 0.602477 13 1 0 0.790049 -1.165963 1.157062 14 1 0 1.248579 -1.743295 -0.426769 15 1 0 -0.860102 -0.804509 -1.387126 16 1 0 -1.152701 -2.004290 -0.145282 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0987403 1.8867551 1.6127970 ********************************************************************** 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 -- -11.17359 -11.16940 -11.16855 -11.16827 -11.15866 Alpha occ. eigenvalues -- -11.15224 -1.09945 -1.04903 -0.97909 -0.86292 Alpha occ. eigenvalues -- -0.76295 -0.75396 -0.64604 -0.62561 -0.61864 Alpha occ. eigenvalues -- -0.59851 -0.54750 -0.52866 -0.49682 -0.47826 Alpha occ. eigenvalues -- -0.46449 -0.36391 -0.35595 Alpha virt. eigenvalues -- 0.17413 0.20355 0.28488 0.29058 0.30828 Alpha virt. eigenvalues -- 0.31277 0.33274 0.35041 0.36786 0.37881 Alpha virt. eigenvalues -- 0.38469 0.39508 0.45202 0.49971 0.52365 Alpha virt. eigenvalues -- 0.57397 0.60676 0.86055 0.89057 0.93544 Alpha virt. eigenvalues -- 0.96510 0.97582 1.01059 1.02712 1.03441 Alpha virt. eigenvalues -- 1.06385 1.10155 1.12020 1.12509 1.16599 Alpha virt. eigenvalues -- 1.19329 1.24031 1.28734 1.31707 1.34655 Alpha virt. eigenvalues -- 1.36475 1.37176 1.38569 1.41573 1.43054 Alpha virt. eigenvalues -- 1.43173 1.46377 1.61524 1.63565 1.66908 Alpha virt. eigenvalues -- 1.73114 1.75950 2.03183 2.08314 2.24852 Alpha virt. eigenvalues -- 2.54134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202716 0.547707 -0.082304 0.002301 0.000085 0.000013 2 C 0.547707 5.286653 0.254176 -0.076008 -0.000582 0.000046 3 C -0.082304 0.254176 5.463972 0.256958 -0.092506 0.000775 4 C 0.002301 -0.076008 0.256958 5.438819 0.267821 -0.079081 5 C 0.000085 -0.000582 -0.092506 0.267821 5.284298 0.544349 6 C 0.000013 0.000046 0.000775 -0.079081 0.544349 5.194538 7 H 0.397328 -0.050444 0.002465 -0.000063 0.000000 0.000000 8 H -0.040091 0.399007 -0.040208 -0.005013 0.002736 0.002099 9 H -0.000015 0.000091 -0.000133 -0.040482 0.397544 -0.040077 10 H 0.000000 -0.000009 0.000014 -0.001813 -0.055262 0.399757 11 H 0.000000 0.000006 -0.000076 0.002605 -0.051006 0.396131 12 H 0.400889 -0.056069 -0.001186 0.000000 -0.000002 0.000000 13 H -0.001231 -0.048021 0.386006 -0.042681 -0.001729 0.000103 14 H -0.001502 -0.047461 0.387777 -0.039161 0.003801 -0.000049 15 H 0.000033 -0.000987 -0.041848 0.391734 -0.051234 0.002053 16 H -0.000040 0.003780 -0.045172 0.390104 -0.047818 0.000688 7 8 9 10 11 12 1 C 0.397328 -0.040091 -0.000015 0.000000 0.000000 0.400889 2 C -0.050444 0.399007 0.000091 -0.000009 0.000006 -0.056069 3 C 0.002465 -0.040208 -0.000133 0.000014 -0.000076 -0.001186 4 C -0.000063 -0.005013 -0.040482 -0.001813 0.002605 0.000000 5 C 0.000000 0.002736 0.397544 -0.055262 -0.051006 -0.000002 6 C 0.000000 0.002099 -0.040077 0.399757 0.396131 0.000000 7 H 0.466054 -0.002104 0.000000 0.000000 0.000000 -0.022070 8 H -0.002104 0.443781 0.000137 0.000196 0.000020 0.002223 9 H 0.000000 0.000137 0.456543 0.002289 -0.002102 0.000001 10 H 0.000000 0.000196 0.002289 0.469871 -0.021541 0.000000 11 H 0.000000 0.000020 -0.002102 -0.021541 0.464571 0.000000 12 H -0.022070 0.002223 0.000001 0.000000 0.000000 0.473636 13 H -0.000020 0.001930 0.001997 0.000004 0.000001 0.000902 14 H -0.000031 0.001835 -0.000033 0.000000 0.000001 0.000713 15 H 0.000000 0.001379 0.002234 0.002310 0.000057 0.000003 16 H 0.000000 0.000148 -0.000301 0.000067 -0.000063 0.000001 13 14 15 16 1 C -0.001231 -0.001502 0.000033 -0.000040 2 C -0.048021 -0.047461 -0.000987 0.003780 3 C 0.386006 0.387777 -0.041848 -0.045172 4 C -0.042681 -0.039161 0.391734 0.390104 5 C -0.001729 0.003801 -0.051234 -0.047818 6 C 0.000103 -0.000049 0.002053 0.000688 7 H -0.000020 -0.000031 0.000000 0.000000 8 H 0.001930 0.001835 0.001379 0.000148 9 H 0.001997 -0.000033 0.002234 -0.000301 10 H 0.000004 0.000000 0.002310 0.000067 11 H 0.000001 0.000001 0.000057 -0.000063 12 H 0.000902 0.000713 0.000003 0.000001 13 H 0.502009 -0.024022 0.003052 -0.001219 14 H -0.024022 0.491964 -0.001560 -0.001607 15 H 0.003052 -0.001560 0.498089 -0.022660 16 H -0.001219 -0.001607 -0.022660 0.498923 Mulliken charges: 1 1 C -0.425889 2 C -0.211884 3 C -0.448708 4 C -0.466042 5 C -0.200496 6 C -0.421344 7 H 0.208884 8 H 0.231926 9 H 0.222308 10 H 0.204115 11 H 0.211396 12 H 0.200962 13 H 0.222921 14 H 0.229334 15 H 0.217347 16 H 0.225170 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016043 2 C 0.020041 3 C 0.003548 4 C -0.023525 5 C 0.021812 6 C -0.005833 Electronic spatial extent (au): = 786.6848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1337 Y= -0.3918 Z= 0.0311 Tot= 0.4151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0676 YY= -37.9152 ZZ= -38.6546 XY= -1.2095 XZ= 0.6333 YZ= -1.1646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1885 YY= 0.9640 ZZ= 0.2245 XY= -1.2095 XZ= 0.6333 YZ= -1.1646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8446 YYY= -0.6747 ZZZ= 0.8555 XYY= 0.0636 XXY= 6.0819 XXZ= 3.6626 XZZ= -5.1212 YZZ= -0.6440 YYZ= -1.4324 XYZ= -1.2549 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -793.1545 YYYY= -215.4868 ZZZZ= -81.9143 XXXY= -11.6608 XXXZ= 10.6045 YYYX= 1.8462 YYYZ= -1.4193 ZZZX= 1.7092 ZZZY= -2.7899 XXYY= -152.8160 XXZZ= -146.8920 YYZZ= -51.3071 XXYZ= -1.8555 YYXZ= -3.8929 ZZXY= -4.9449 N-N= 2.169831796557D+02 E-N=-9.721742964385D+02 KE= 2.312740589513D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RHF|3-21G|C6H10|JOH13|11-Dec-2015|0 ||# opt=qst3 freq hf/3-21g geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,0.2945066852,0.7473779962,2.5717167029|C,0. 4085579014,0.4719423524,1.2898826142|C,0.3130720989,-0.9238940427,0.69 83022234|C,0.4193839724,-0.9235045179,-0.8452221016|C,-0.7270022909,-0 .181113034,-1.4869040973|C,-0.5998068501,0.8509353,-2.2942607238|H,0.3 770048326,1.7513106602,2.9423671084|H,0.5804076534,1.2688952367,0.5891 857544|H,-1.7090670277,-0.5480362713,-1.240601748|H,0.3632573903,1.244 5318056,-2.5639425012|H,-1.4519373523,1.3433473416,-2.722470405|H,0.11 26978521,-0.016806257,3.3061535808|H,-0.6280324332,-1.3811783658,0.988 3364915|H,1.1076830428,-1.542584992,1.1037573779|H,1.3630271843,-0.479 8899683,-1.1447125376|H,0.4177113008,-1.9534721837,-1.1915877389||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.689441|RMSD=2.709e-009|RMSF=3.5 91e-006|Dipole=0.0152215,-0.1544068,-0.0509968|Quadrupole=-0.3356194,1 .0130803,-0.6774608,0.3999355,-0.3616328,-1.1625196|PG=C01 [X(C6H10)]| |@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 3 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 14:42:10 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=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=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=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2945066852,0.7473779962,2.5717167029 C,0,0.4085579014,0.4719423524,1.2898826142 C,0,0.3130720989,-0.9238940427,0.6983022234 C,0,0.4193839724,-0.9235045179,-0.8452221016 C,0,-0.7270022909,-0.181113034,-1.4869040973 C,0,-0.5998068501,0.8509353,-2.2942607238 H,0,0.3770048326,1.7513106602,2.9423671084 H,0,0.5804076534,1.2688952367,0.5891857544 H,0,-1.7090670277,-0.5480362713,-1.240601748 H,0,0.3632573903,1.2445318056,-2.5639425012 H,0,-1.4519373523,1.3433473416,-2.722470405 H,0,0.1126978521,-0.016806257,3.3061535808 H,0,-0.6280324332,-1.3811783658,0.9883364915 H,0,1.1076830428,-1.542584992,1.1037573779 H,0,1.3630271843,-0.4798899683,-1.1447125376 H,0,0.4177113008,-1.9534721837,-1.1915877389 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0733 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0754 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.519 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.075 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5472 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0858 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0856 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.509 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0849 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3165 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0769 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0748 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0733 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 121.698 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 122.0819 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 116.22 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.4852 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.5748 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.9399 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 112.5802 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 109.7221 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 109.4034 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 109.0355 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 108.8108 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 107.1356 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.8484 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 109.5895 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 108.5208 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 110.0131 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 109.2445 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 107.5132 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 124.964 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 115.3347 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 119.7008 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 121.8399 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 121.8453 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 116.3144 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 179.5314 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) -0.5361 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -0.5474 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 179.3851 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 177.2364 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) 55.6138 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) -61.6514 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) -2.6983 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -124.3209 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) 118.4139 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -63.5589 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 58.7214 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) 175.8557 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 58.4529 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -179.2668 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) -62.1324 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) 174.991 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) -62.7287 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 54.4056 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 122.2051 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -57.5469 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) 0.1673 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) -179.5847 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) -117.6319 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 62.6161 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 0.3341 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -179.9053 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -179.9239 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -0.1634 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 0.294507 0.747378 2.571717 2 6 0 0.408558 0.471942 1.289883 3 6 0 0.313072 -0.923894 0.698302 4 6 0 0.419384 -0.923505 -0.845222 5 6 0 -0.727002 -0.181113 -1.486904 6 6 0 -0.599807 0.850935 -2.294261 7 1 0 0.377005 1.751311 2.942367 8 1 0 0.580408 1.268895 0.589186 9 1 0 -1.709067 -0.548036 -1.240602 10 1 0 0.363257 1.244532 -2.563943 11 1 0 -1.451937 1.343347 -2.722470 12 1 0 0.112698 -0.016806 3.306154 13 1 0 -0.628032 -1.381178 0.988336 14 1 0 1.107683 -1.542585 1.103757 15 1 0 1.363027 -0.479890 -1.144713 16 1 0 0.417711 -1.953472 -1.191588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316044 0.000000 3 C 2.510613 1.519027 0.000000 4 C 3.805642 2.550698 1.547181 0.000000 5 C 4.286955 3.070264 2.531522 1.509007 0.000000 6 C 4.948561 3.742528 3.597054 2.507409 1.316483 7 H 1.073345 2.090092 3.492368 4.637053 4.956968 8 H 2.069818 1.075008 2.211719 2.624895 2.849911 9 H 4.497352 3.453700 2.826599 2.197181 1.076916 10 H 5.160124 3.930765 3.917503 2.767225 2.093118 11 H 5.606573 4.507745 4.467362 3.487767 2.091921 12 H 1.075374 2.095652 2.768365 4.260291 4.868829 13 H 2.808723 2.144646 1.085775 2.160667 2.752593 14 H 2.839030 2.140500 1.085624 2.157669 3.454157 15 H 4.057064 2.782849 2.167083 1.084874 2.138828 16 H 4.633814 3.469930 2.154684 1.086649 2.130455 6 7 8 9 10 6 C 0.000000 7 H 5.402509 0.000000 8 H 3.143543 2.410718 0.000000 9 H 2.073108 5.209215 3.448341 0.000000 10 H 1.074774 5.529598 3.160691 3.042870 0.000000 11 H 1.073294 5.966728 3.886262 2.416481 1.824782 12 H 5.711854 1.824400 3.041989 4.926867 6.009308 13 H 3.969707 3.826333 2.939820 2.613604 4.527217 14 H 4.493438 3.842411 2.906411 3.797266 4.666285 15 H 2.635389 4.759697 2.584017 3.074346 2.446913 16 H 3.180555 5.551275 3.685278 2.549674 3.480453 11 12 13 14 15 11 H 0.000000 12 H 6.375140 0.000000 13 H 4.676745 2.789708 0.000000 14 H 5.433257 2.858067 1.747021 0.000000 15 H 3.706419 4.646287 3.053938 2.500028 0.000000 16 H 4.087567 4.906464 2.484586 2.431769 1.751361 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 2.606120 0.694922 0.095029 2 6 0 1.364569 0.383078 -0.210382 3 6 0 0.714029 -0.955280 0.094640 4 6 0 -0.774830 -1.001191 -0.323643 5 6 0 -1.607169 -0.010740 0.453093 6 6 0 -2.332763 0.948571 -0.082037 7 1 0 3.023153 1.653426 -0.148738 8 1 0 0.743584 1.104926 -0.709336 9 1 0 -1.578855 -0.124398 1.523621 10 1 0 -2.386805 1.092412 -1.145770 11 1 0 -2.905964 1.627807 0.519658 12 1 0 3.259332 0.007725 0.602477 13 1 0 0.790049 -1.165963 1.157062 14 1 0 1.248579 -1.743295 -0.426769 15 1 0 -0.860102 -0.804509 -1.387126 16 1 0 -1.152701 -2.004290 -0.145282 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0987403 1.8867551 1.6127970 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 216.9831796557 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= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt_QST3.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=4722818. 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) = -231.689440958 A.U. after 1 cycles NFock= 1 Conv=0.94D-09 -V/T= 2.0018 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=4698242. 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= 1.72D+01 2.10D+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= 8.91D-01 1.88D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.65D-01 1.47D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 1.43D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.96D-04 6.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.89D-05 9.36D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.07D-07 1.08D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.23D-09 1.27D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.07D-11 1.05D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.91D-13 1.43D-07. 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= 1.69D+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=4698610. 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= 4.42D-02 6.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-05 8.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 6.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-09 5.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-12 3.91D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. Isotropic polarizability for W= 0.000000 56.53 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 -- -11.17359 -11.16940 -11.16855 -11.16827 -11.15866 Alpha occ. eigenvalues -- -11.15224 -1.09945 -1.04903 -0.97909 -0.86292 Alpha occ. eigenvalues -- -0.76295 -0.75396 -0.64604 -0.62561 -0.61864 Alpha occ. eigenvalues -- -0.59851 -0.54750 -0.52866 -0.49682 -0.47826 Alpha occ. eigenvalues -- -0.46449 -0.36391 -0.35595 Alpha virt. eigenvalues -- 0.17413 0.20355 0.28488 0.29058 0.30828 Alpha virt. eigenvalues -- 0.31277 0.33274 0.35041 0.36786 0.37881 Alpha virt. eigenvalues -- 0.38469 0.39508 0.45202 0.49971 0.52365 Alpha virt. eigenvalues -- 0.57397 0.60676 0.86055 0.89057 0.93544 Alpha virt. eigenvalues -- 0.96510 0.97582 1.01059 1.02712 1.03441 Alpha virt. eigenvalues -- 1.06385 1.10155 1.12020 1.12509 1.16599 Alpha virt. eigenvalues -- 1.19329 1.24031 1.28734 1.31707 1.34655 Alpha virt. eigenvalues -- 1.36475 1.37176 1.38569 1.41573 1.43054 Alpha virt. eigenvalues -- 1.43173 1.46377 1.61524 1.63565 1.66908 Alpha virt. eigenvalues -- 1.73114 1.75950 2.03183 2.08314 2.24852 Alpha virt. eigenvalues -- 2.54134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202716 0.547707 -0.082304 0.002301 0.000085 0.000013 2 C 0.547707 5.286653 0.254176 -0.076008 -0.000582 0.000046 3 C -0.082304 0.254176 5.463972 0.256958 -0.092506 0.000775 4 C 0.002301 -0.076008 0.256958 5.438819 0.267821 -0.079081 5 C 0.000085 -0.000582 -0.092506 0.267821 5.284298 0.544349 6 C 0.000013 0.000046 0.000775 -0.079081 0.544349 5.194538 7 H 0.397328 -0.050444 0.002465 -0.000063 0.000000 0.000000 8 H -0.040091 0.399007 -0.040208 -0.005013 0.002736 0.002099 9 H -0.000015 0.000091 -0.000133 -0.040482 0.397544 -0.040077 10 H 0.000000 -0.000009 0.000014 -0.001813 -0.055262 0.399757 11 H 0.000000 0.000006 -0.000076 0.002605 -0.051006 0.396131 12 H 0.400889 -0.056069 -0.001186 0.000000 -0.000002 0.000000 13 H -0.001231 -0.048021 0.386006 -0.042681 -0.001729 0.000103 14 H -0.001502 -0.047461 0.387777 -0.039161 0.003801 -0.000049 15 H 0.000033 -0.000987 -0.041848 0.391734 -0.051234 0.002053 16 H -0.000040 0.003780 -0.045172 0.390104 -0.047818 0.000688 7 8 9 10 11 12 1 C 0.397328 -0.040091 -0.000015 0.000000 0.000000 0.400889 2 C -0.050444 0.399007 0.000091 -0.000009 0.000006 -0.056069 3 C 0.002465 -0.040208 -0.000133 0.000014 -0.000076 -0.001186 4 C -0.000063 -0.005013 -0.040482 -0.001813 0.002605 0.000000 5 C 0.000000 0.002736 0.397544 -0.055262 -0.051006 -0.000002 6 C 0.000000 0.002099 -0.040077 0.399757 0.396131 0.000000 7 H 0.466054 -0.002104 0.000000 0.000000 0.000000 -0.022070 8 H -0.002104 0.443781 0.000137 0.000196 0.000020 0.002223 9 H 0.000000 0.000137 0.456543 0.002289 -0.002102 0.000001 10 H 0.000000 0.000196 0.002289 0.469871 -0.021541 0.000000 11 H 0.000000 0.000020 -0.002102 -0.021541 0.464571 0.000000 12 H -0.022070 0.002223 0.000001 0.000000 0.000000 0.473636 13 H -0.000020 0.001930 0.001997 0.000004 0.000001 0.000902 14 H -0.000031 0.001835 -0.000033 0.000000 0.000001 0.000713 15 H 0.000000 0.001379 0.002234 0.002310 0.000057 0.000003 16 H 0.000000 0.000148 -0.000301 0.000067 -0.000063 0.000001 13 14 15 16 1 C -0.001231 -0.001502 0.000033 -0.000040 2 C -0.048021 -0.047461 -0.000987 0.003780 3 C 0.386006 0.387777 -0.041848 -0.045172 4 C -0.042681 -0.039161 0.391734 0.390104 5 C -0.001729 0.003801 -0.051234 -0.047818 6 C 0.000103 -0.000049 0.002053 0.000688 7 H -0.000020 -0.000031 0.000000 0.000000 8 H 0.001930 0.001835 0.001379 0.000148 9 H 0.001997 -0.000033 0.002234 -0.000301 10 H 0.000004 0.000000 0.002310 0.000067 11 H 0.000001 0.000001 0.000057 -0.000063 12 H 0.000902 0.000713 0.000003 0.000001 13 H 0.502009 -0.024022 0.003052 -0.001219 14 H -0.024022 0.491964 -0.001560 -0.001607 15 H 0.003052 -0.001560 0.498089 -0.022660 16 H -0.001219 -0.001607 -0.022660 0.498923 Mulliken charges: 1 1 C -0.425889 2 C -0.211884 3 C -0.448708 4 C -0.466042 5 C -0.200496 6 C -0.421344 7 H 0.208884 8 H 0.231926 9 H 0.222308 10 H 0.204115 11 H 0.211396 12 H 0.200962 13 H 0.222921 14 H 0.229334 15 H 0.217347 16 H 0.225170 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016043 2 C 0.020041 3 C 0.003548 4 C -0.023525 5 C 0.021812 6 C -0.005833 APT charges: 1 1 C -0.138472 2 C -0.000686 3 C 0.126553 4 C 0.100184 5 C 0.010671 6 C -0.139867 7 H 0.023665 8 H 0.031302 9 H 0.016244 10 H 0.039149 11 H 0.033932 12 H 0.033239 13 H -0.032064 14 H -0.049093 15 H -0.020033 16 H -0.034724 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081568 2 C 0.030616 3 C 0.045395 4 C 0.045427 5 C 0.026915 6 C -0.066786 Electronic spatial extent (au): = 786.6848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1337 Y= -0.3918 Z= 0.0311 Tot= 0.4151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0676 YY= -37.9152 ZZ= -38.6546 XY= -1.2095 XZ= 0.6333 YZ= -1.1646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1885 YY= 0.9640 ZZ= 0.2245 XY= -1.2095 XZ= 0.6333 YZ= -1.1646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8446 YYY= -0.6747 ZZZ= 0.8555 XYY= 0.0636 XXY= 6.0819 XXZ= 3.6626 XZZ= -5.1212 YZZ= -0.6440 YYZ= -1.4324 XYZ= -1.2549 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -793.1545 YYYY= -215.4868 ZZZZ= -81.9143 XXXY= -11.6608 XXXZ= 10.6045 YYYX= 1.8462 YYYZ= -1.4193 ZZZX= 1.7092 ZZZY= -2.7899 XXYY= -152.8160 XXZZ= -146.8920 YYZZ= -51.3071 XXYZ= -1.8555 YYXZ= -3.8929 ZZXY= -4.9449 N-N= 2.169831796557D+02 E-N=-9.721742960872D+02 KE= 2.312740588724D+02 Exact polarizability: 70.043 -6.203 55.954 7.283 -5.425 43.595 Approx polarizability: 52.452 -5.855 47.463 6.875 -5.969 40.291 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 --- -104.3476 -0.0006 -0.0006 -0.0003 1.1440 1.3486 Low frequencies --- 1.7545 92.9195 144.3742 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.2479108 1.7523291 2.9564868 Diagonal vibrational hyperpolarizability: -59.8242135 15.1694601 -66.5576452 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 -- -104.3476 92.9195 144.3742 Red. masses -- 1.9924 2.6914 1.8511 Frc consts -- 0.0128 0.0137 0.0227 IR Inten -- 0.3485 0.0344 0.0987 Raman Activ -- 14.3718 11.9145 3.3557 Depolar (P) -- 0.7473 0.7367 0.7382 Depolar (U) -- 0.8554 0.8484 0.8494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.07 0.16 -0.11 0.09 -0.04 -0.07 0.03 0.01 2 6 0.02 -0.07 -0.17 -0.10 0.01 0.00 -0.09 0.02 0.11 3 6 0.01 -0.04 -0.09 -0.02 -0.02 0.04 0.02 -0.08 -0.10 4 6 -0.02 -0.02 0.03 -0.01 -0.10 0.00 -0.02 -0.06 0.05 5 6 0.06 0.04 0.04 -0.04 -0.12 -0.01 0.11 0.09 0.01 6 6 0.02 0.02 0.03 0.28 0.13 0.01 0.05 0.00 -0.07 7 1 -0.06 0.03 0.05 -0.18 0.11 -0.07 -0.16 0.11 0.18 8 1 0.15 -0.23 -0.55 -0.15 -0.04 0.00 -0.20 0.11 0.37 9 1 0.14 0.11 0.04 -0.31 -0.33 -0.02 0.28 0.29 0.03 10 1 -0.06 -0.05 0.02 0.55 0.34 0.02 -0.11 -0.21 -0.09 11 1 0.08 0.06 0.03 0.28 0.13 0.01 0.15 0.13 -0.11 12 1 -0.22 0.23 0.54 -0.06 0.14 -0.04 0.05 -0.05 -0.25 13 1 0.11 -0.05 -0.10 -0.04 0.03 0.05 0.14 -0.28 -0.15 14 1 -0.06 -0.06 -0.14 0.03 -0.01 0.08 0.00 0.05 -0.31 15 1 -0.09 -0.07 0.03 0.01 -0.09 0.00 -0.12 -0.17 0.04 16 1 -0.04 0.00 0.11 0.02 -0.11 -0.01 -0.05 -0.02 0.20 4 5 6 A A A Frequencies -- 269.2533 354.3918 453.2183 Red. masses -- 2.2010 2.0305 2.1360 Frc consts -- 0.0940 0.1503 0.2585 IR Inten -- 0.0130 0.7774 0.2705 Raman Activ -- 0.9938 3.2057 4.5993 Depolar (P) -- 0.7151 0.5798 0.1882 Depolar (U) -- 0.8339 0.7340 0.3168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 -0.04 -0.03 -0.11 0.04 -0.09 -0.07 -0.01 2 6 -0.05 -0.10 0.04 -0.06 0.13 -0.05 -0.09 0.02 -0.03 3 6 -0.02 -0.09 0.13 -0.07 0.15 0.02 -0.03 0.02 0.01 4 6 0.05 0.03 -0.13 -0.02 -0.10 -0.05 0.04 0.15 -0.01 5 6 0.14 0.06 -0.07 0.09 -0.03 -0.05 0.06 0.00 0.16 6 6 -0.02 0.02 0.07 0.05 -0.03 0.04 0.09 -0.12 -0.07 7 1 -0.23 0.10 -0.16 0.22 -0.20 0.12 0.03 -0.12 -0.01 8 1 -0.13 -0.19 0.00 0.03 0.19 -0.07 -0.07 0.00 -0.07 9 1 0.37 0.10 -0.07 0.35 0.09 -0.04 0.00 0.00 0.15 10 1 -0.27 0.00 0.08 -0.21 -0.12 0.04 0.32 -0.33 -0.11 11 1 0.10 0.00 0.20 0.28 0.08 0.13 -0.09 -0.05 -0.33 12 1 0.04 0.20 -0.01 -0.24 -0.29 0.07 -0.19 -0.14 0.03 13 1 -0.24 0.06 0.18 -0.18 0.34 0.06 -0.01 0.02 0.01 14 1 0.06 -0.17 0.34 0.09 0.11 0.24 -0.03 0.04 -0.01 15 1 0.23 0.17 -0.12 -0.08 -0.23 -0.07 0.11 0.52 0.06 16 1 -0.10 0.06 -0.29 0.08 -0.10 0.12 -0.03 0.11 -0.39 7 8 9 A A A Frequencies -- 533.7837 627.7491 721.9806 Red. masses -- 2.2998 1.2657 1.4941 Frc consts -- 0.3861 0.2939 0.4589 IR Inten -- 0.4007 17.7248 13.1028 Raman Activ -- 6.1237 8.3931 14.6128 Depolar (P) -- 0.6923 0.7492 0.7326 Depolar (U) -- 0.8182 0.8566 0.8457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.10 0.00 -0.01 0.02 0.04 0.02 0.01 0.00 2 6 -0.12 0.02 -0.05 0.04 -0.05 -0.12 0.00 0.00 0.06 3 6 0.13 -0.02 0.02 0.00 -0.01 -0.03 -0.10 0.02 -0.04 4 6 0.17 0.02 0.07 -0.01 0.01 0.00 -0.03 0.02 -0.02 5 6 0.03 0.06 -0.08 0.01 0.02 0.03 0.14 0.05 -0.01 6 6 -0.07 0.06 0.02 0.00 -0.01 0.00 0.02 -0.06 0.01 7 1 0.04 -0.15 0.12 -0.20 0.24 0.57 -0.01 -0.03 -0.20 8 1 -0.17 -0.01 -0.02 -0.09 0.11 0.27 0.08 -0.01 -0.04 9 1 -0.24 -0.12 -0.09 -0.06 -0.03 0.03 -0.11 -0.23 -0.04 10 1 0.06 0.40 0.06 0.10 0.01 0.00 0.33 0.18 0.02 11 1 -0.33 -0.27 0.16 -0.11 -0.05 -0.05 -0.44 -0.43 -0.02 12 1 -0.28 -0.27 -0.02 0.12 -0.12 -0.31 0.06 0.11 0.08 13 1 0.27 -0.03 0.01 -0.14 0.34 0.06 -0.23 0.02 -0.03 14 1 0.13 0.05 -0.08 0.01 -0.22 0.31 -0.05 0.00 0.04 15 1 0.24 -0.11 0.04 -0.07 -0.03 0.00 -0.22 -0.25 -0.05 16 1 0.09 0.07 0.17 -0.02 0.03 0.07 -0.08 0.10 0.33 10 11 12 A A A Frequencies -- 878.2397 915.9956 1046.3678 Red. masses -- 2.4190 2.0212 1.6685 Frc consts -- 1.0993 0.9992 1.0763 IR Inten -- 1.5516 0.1988 2.7777 Raman Activ -- 17.6148 3.8752 1.6313 Depolar (P) -- 0.2079 0.7497 0.6840 Depolar (U) -- 0.3442 0.8569 0.8124 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 -0.01 0.05 0.05 -0.01 0.00 0.06 -0.01 2 6 0.00 0.16 -0.02 0.03 0.08 -0.09 0.00 0.03 0.01 3 6 0.09 -0.17 0.02 -0.11 -0.06 0.11 0.06 -0.10 0.02 4 6 -0.09 -0.16 -0.08 -0.09 0.02 0.11 -0.02 0.18 -0.03 5 6 0.01 0.09 0.09 0.08 -0.04 -0.11 -0.03 -0.06 -0.03 6 6 -0.04 0.05 0.01 0.05 -0.06 -0.02 0.01 -0.04 0.01 7 1 0.43 -0.10 -0.01 0.16 0.08 0.30 0.37 -0.09 0.03 8 1 -0.05 0.07 -0.09 0.00 0.11 -0.01 -0.19 -0.12 0.01 9 1 -0.09 0.01 0.08 0.00 -0.02 -0.11 0.06 -0.18 -0.05 10 1 0.18 0.00 -0.01 -0.12 0.20 0.02 0.01 -0.14 0.00 11 1 -0.32 -0.03 -0.17 0.08 -0.27 0.25 0.26 0.18 -0.01 12 1 -0.22 -0.15 0.07 -0.06 -0.12 -0.09 -0.27 -0.19 0.00 13 1 -0.06 0.02 0.07 0.25 -0.24 0.04 -0.16 -0.07 0.04 14 1 0.33 -0.13 0.21 -0.33 0.01 -0.24 -0.06 -0.23 0.10 15 1 -0.03 0.10 -0.04 0.22 0.23 0.12 -0.22 -0.26 -0.08 16 1 -0.35 -0.09 -0.28 -0.30 0.05 -0.18 0.02 0.24 0.44 13 14 15 A A A Frequencies -- 1070.1072 1091.6687 1108.6971 Red. masses -- 1.4041 2.9323 1.2526 Frc consts -- 0.9473 2.0589 0.9072 IR Inten -- 1.8497 6.9613 73.0298 Raman Activ -- 0.9344 5.7428 1.9690 Depolar (P) -- 0.3813 0.7091 0.7496 Depolar (U) -- 0.5521 0.8298 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.04 0.03 0.07 0.03 -0.05 0.04 0.12 2 6 -0.01 0.00 0.04 0.00 0.07 -0.01 0.01 -0.01 -0.02 3 6 0.07 -0.02 -0.10 -0.24 -0.12 -0.11 0.01 0.02 0.03 4 6 -0.05 0.03 0.08 0.26 -0.05 0.07 -0.03 0.00 -0.02 5 6 0.01 -0.02 -0.02 -0.03 0.01 0.04 0.00 0.00 -0.01 6 6 0.03 -0.04 -0.06 -0.05 0.01 -0.01 -0.01 0.00 0.01 7 1 0.03 -0.12 -0.34 0.28 -0.08 -0.16 0.09 -0.13 -0.35 8 1 0.00 0.03 0.06 0.05 0.09 -0.04 0.11 -0.12 -0.29 9 1 -0.18 0.21 0.01 -0.04 0.21 0.07 0.07 -0.05 -0.02 10 1 -0.23 0.30 0.01 0.07 0.17 0.01 0.09 -0.04 0.00 11 1 0.21 -0.22 0.32 0.13 0.15 0.01 -0.04 0.04 -0.06 12 1 0.05 0.02 -0.03 0.00 -0.10 -0.15 0.27 -0.28 -0.72 13 1 -0.11 0.33 -0.01 -0.44 -0.02 -0.07 0.11 -0.02 0.01 14 1 0.17 -0.18 0.25 -0.27 -0.27 0.09 -0.02 0.05 -0.05 15 1 -0.21 0.29 0.14 0.25 -0.01 0.07 0.04 -0.04 -0.03 16 1 -0.09 0.01 -0.12 0.34 -0.10 -0.04 -0.04 0.01 0.00 16 17 18 A A A Frequencies -- 1112.2497 1156.4925 1165.2306 Red. masses -- 1.2533 1.1800 1.2035 Frc consts -- 0.9135 0.9299 0.9628 IR Inten -- 77.9196 1.7575 1.0859 Raman Activ -- 2.0090 3.5510 5.4515 Depolar (P) -- 0.7479 0.7377 0.6837 Depolar (U) -- 0.8558 0.8491 0.8121 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.02 -0.01 -0.06 -0.01 0.02 0.00 2 6 0.00 0.00 -0.01 -0.03 0.03 0.09 0.01 -0.03 -0.01 3 6 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 4 6 0.02 0.01 0.01 0.01 0.01 0.00 -0.01 0.01 -0.01 5 6 -0.01 -0.01 0.00 -0.02 -0.01 0.02 -0.08 -0.07 0.00 6 6 0.11 0.09 0.01 0.02 0.00 -0.02 0.05 0.04 0.00 7 1 0.06 -0.04 -0.07 -0.09 0.18 0.48 0.13 -0.04 -0.03 8 1 -0.02 0.01 0.03 0.19 -0.30 -0.64 -0.11 -0.04 0.12 9 1 -0.24 -0.19 -0.01 -0.04 0.14 0.03 0.57 0.49 0.04 10 1 -0.63 -0.51 -0.04 -0.11 0.08 0.00 0.13 0.15 0.01 11 1 -0.35 -0.27 -0.02 -0.01 -0.12 0.09 -0.40 -0.34 0.00 12 1 -0.01 -0.03 -0.03 0.00 -0.12 -0.18 -0.10 -0.06 0.02 13 1 -0.05 0.00 -0.01 -0.16 -0.07 -0.01 -0.02 -0.05 0.00 14 1 -0.04 -0.05 0.01 0.10 0.03 0.03 -0.05 -0.01 -0.02 15 1 0.03 -0.01 0.00 -0.14 0.03 0.01 -0.09 -0.01 -0.01 16 1 0.05 0.00 0.02 0.08 -0.02 0.01 0.14 -0.04 -0.01 19 20 21 A A A Frequencies -- 1216.3624 1273.9050 1376.1907 Red. masses -- 1.5398 1.7388 1.2977 Frc consts -- 1.3423 1.6626 1.4481 IR Inten -- 6.8977 1.5409 0.7782 Raman Activ -- 2.2802 1.3787 6.0601 Depolar (P) -- 0.5424 0.6677 0.7465 Depolar (U) -- 0.7033 0.8007 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.01 0.01 0.07 -0.04 0.01 0.01 -0.01 2 6 0.04 -0.10 -0.02 0.00 -0.08 0.10 -0.01 -0.01 0.05 3 6 0.00 0.09 0.05 0.00 0.08 -0.10 -0.01 0.01 -0.02 4 6 -0.01 -0.05 -0.06 -0.04 -0.04 0.10 -0.02 0.00 -0.09 5 6 0.04 0.06 0.07 0.04 -0.01 -0.09 -0.04 0.03 0.09 6 6 -0.01 -0.03 -0.05 -0.03 0.03 0.05 0.03 -0.04 -0.04 7 1 0.34 -0.06 0.06 0.31 -0.02 0.14 0.05 -0.01 0.01 8 1 -0.28 -0.23 0.20 -0.16 -0.33 -0.05 0.01 -0.05 -0.03 9 1 -0.37 0.06 0.08 0.15 -0.23 -0.11 -0.06 0.10 0.10 10 1 -0.15 0.19 0.00 0.18 -0.18 0.00 -0.09 0.12 0.00 11 1 0.16 -0.07 0.16 -0.14 0.16 -0.20 0.10 -0.16 0.17 12 1 -0.26 -0.21 -0.05 -0.27 -0.17 0.02 -0.04 -0.01 0.02 13 1 -0.13 -0.26 -0.01 0.12 0.35 -0.05 0.46 0.35 0.01 14 1 -0.02 0.18 -0.12 -0.20 -0.17 0.08 -0.32 -0.21 -0.01 15 1 -0.21 0.04 -0.03 0.20 0.18 0.11 0.45 -0.33 -0.19 16 1 0.27 -0.15 -0.06 -0.01 -0.10 -0.19 -0.11 0.07 0.08 22 23 24 A A A Frequencies -- 1389.2985 1463.7301 1477.0192 Red. masses -- 1.2034 1.2598 1.2565 Frc consts -- 1.3685 1.5903 1.6150 IR Inten -- 2.0224 1.0142 0.4084 Raman Activ -- 16.8875 23.5364 26.3062 Depolar (P) -- 0.4906 0.4824 0.4082 Depolar (U) -- 0.6583 0.6508 0.5797 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.01 0.00 0.00 -0.09 0.05 -0.05 2 6 0.01 -0.06 0.00 0.00 0.01 0.00 0.05 -0.07 0.04 3 6 -0.06 0.02 -0.04 0.03 0.02 0.00 0.00 -0.02 0.01 4 6 0.06 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.00 5 6 -0.05 -0.02 0.01 0.00 0.01 -0.09 0.00 0.00 -0.01 6 6 0.02 -0.01 0.00 0.03 -0.04 0.11 0.00 0.00 0.00 7 1 0.13 -0.01 0.05 -0.03 0.00 -0.01 0.00 0.01 -0.01 8 1 -0.05 -0.08 0.05 0.00 0.00 0.00 0.71 0.51 0.06 9 1 0.03 0.06 0.01 -0.52 0.66 -0.01 -0.01 0.00 -0.01 10 1 -0.02 -0.04 0.00 0.27 -0.35 0.06 0.01 -0.02 0.00 11 1 0.06 -0.02 0.05 0.00 -0.01 0.02 0.00 0.00 0.00 12 1 -0.06 -0.05 -0.02 -0.01 -0.01 0.00 -0.38 -0.21 -0.04 13 1 -0.06 0.01 -0.04 -0.13 -0.05 -0.01 0.07 0.00 0.01 14 1 0.51 0.38 0.01 -0.12 -0.07 -0.02 0.09 0.03 0.02 15 1 0.19 -0.07 0.00 0.12 -0.06 -0.04 0.00 0.01 0.00 16 1 -0.63 0.27 0.11 -0.07 0.02 0.00 0.10 -0.03 0.01 25 26 27 A A A Frequencies -- 1485.0685 1508.2115 1611.7311 Red. masses -- 1.2369 1.3116 1.2048 Frc consts -- 1.6072 1.7579 1.8440 IR Inten -- 2.4997 3.9804 3.6528 Raman Activ -- 7.9345 5.1833 19.5981 Depolar (P) -- 0.6727 0.7052 0.3899 Depolar (U) -- 0.8043 0.8271 0.5610 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.02 0.01 -0.01 2 6 -0.02 -0.01 0.01 0.03 0.01 0.01 -0.10 -0.06 -0.01 3 6 -0.08 -0.04 0.04 0.06 0.08 0.01 0.04 0.02 0.00 4 6 0.08 0.00 -0.05 0.09 -0.07 -0.02 -0.01 -0.01 -0.01 5 6 0.01 -0.02 -0.03 -0.01 -0.02 0.02 0.01 -0.02 0.00 6 6 -0.01 0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.01 7 1 0.10 -0.01 0.04 -0.12 0.02 -0.05 0.59 -0.17 0.27 8 1 -0.02 -0.02 0.00 0.08 0.04 0.00 0.21 0.22 -0.01 9 1 -0.13 0.14 -0.01 0.05 -0.04 0.02 -0.03 0.05 0.02 10 1 0.01 -0.04 0.01 -0.09 0.09 0.00 -0.09 0.11 0.02 11 1 -0.03 0.08 -0.08 -0.01 0.05 -0.06 -0.05 0.08 -0.13 12 1 0.05 0.04 0.01 -0.13 -0.08 0.00 0.42 0.40 -0.02 13 1 0.60 0.32 0.06 -0.17 -0.17 -0.02 -0.10 -0.06 -0.01 14 1 0.03 0.08 -0.03 -0.52 -0.29 -0.02 -0.09 -0.05 -0.01 15 1 -0.64 0.14 0.03 -0.30 0.11 0.04 0.06 0.08 0.01 16 1 -0.03 0.04 0.01 -0.59 0.19 0.03 -0.04 0.03 0.11 28 29 30 A A A Frequencies -- 1615.4592 1642.0609 1650.2286 Red. masses -- 1.1832 1.0821 1.0928 Frc consts -- 1.8194 1.7191 1.7535 IR Inten -- 3.8999 4.4919 9.4296 Raman Activ -- 12.1402 15.1312 12.9041 Depolar (P) -- 0.5455 0.7475 0.7088 Depolar (U) -- 0.7060 0.8555 0.8296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.02 0.00 0.04 -0.06 0.03 -0.01 -0.01 0.00 4 6 0.03 -0.02 0.01 0.01 -0.01 0.01 -0.01 -0.06 -0.06 5 6 -0.07 0.09 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 6 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 7 1 0.15 -0.04 0.07 0.02 0.00 0.01 -0.05 0.02 -0.03 8 1 0.05 0.06 0.00 0.02 0.01 0.01 -0.03 -0.03 -0.01 9 1 0.16 -0.21 -0.06 0.04 -0.05 0.00 0.04 -0.01 -0.01 10 1 0.35 -0.44 -0.09 0.05 -0.06 -0.02 0.08 -0.08 -0.02 11 1 0.22 -0.31 0.53 0.03 -0.05 0.09 0.04 -0.07 0.11 12 1 0.11 0.10 0.00 0.00 0.01 0.00 -0.03 -0.03 0.00 13 1 0.06 -0.12 -0.03 -0.39 0.55 0.16 0.02 0.04 0.01 14 1 -0.03 -0.08 0.11 -0.17 0.27 -0.62 -0.01 0.01 -0.03 15 1 -0.18 -0.03 0.02 -0.05 -0.03 0.00 0.20 0.66 0.08 16 1 -0.01 -0.03 -0.15 -0.02 -0.01 -0.06 0.10 0.05 0.67 31 32 33 A A A Frequencies -- 1850.5304 1854.9651 3190.3905 Red. masses -- 4.0331 4.0189 1.0603 Frc consts -- 8.1373 8.1475 6.3589 IR Inten -- 6.1647 7.0955 15.9883 Raman Activ -- 23.5525 22.1936 34.5300 Depolar (P) -- 0.1738 0.1615 0.6730 Depolar (U) -- 0.2961 0.2781 0.8045 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.10 0.08 0.02 0.01 0.01 0.00 0.00 0.00 2 6 -0.35 -0.14 -0.06 -0.02 -0.01 -0.01 0.00 0.00 0.00 3 6 0.05 0.03 0.01 0.01 -0.01 0.00 0.02 -0.03 0.01 4 6 0.00 0.01 0.00 0.03 -0.04 0.01 0.02 0.05 0.02 5 6 0.01 -0.02 0.01 -0.22 0.29 -0.10 0.00 0.00 0.00 6 6 -0.01 0.02 -0.01 0.20 -0.26 0.13 0.00 0.00 0.00 7 1 -0.28 0.34 -0.23 -0.02 0.02 -0.02 0.00 0.01 0.00 8 1 0.15 0.35 -0.09 0.00 0.02 0.00 0.01 -0.01 0.01 9 1 -0.01 0.02 0.01 0.22 -0.26 -0.23 0.00 0.00 0.00 10 1 0.02 -0.02 -0.02 -0.29 0.34 0.29 0.00 0.00 0.01 11 1 0.00 0.00 0.03 -0.01 0.03 -0.48 0.00 0.00 0.00 12 1 -0.23 -0.49 0.12 -0.01 -0.03 0.01 0.01 -0.01 0.01 13 1 -0.05 -0.05 0.00 -0.03 0.01 0.01 -0.02 0.06 -0.37 14 1 -0.04 -0.03 0.00 -0.01 0.00 -0.02 -0.23 0.34 0.25 15 1 -0.02 -0.02 -0.01 -0.12 0.11 0.04 -0.02 0.08 -0.33 16 1 0.01 0.01 -0.01 0.09 -0.07 -0.06 -0.24 -0.66 0.13 34 35 36 A A A Frequencies -- 3200.5053 3224.8294 3240.4377 Red. masses -- 1.0594 1.1020 1.1005 Frc consts -- 6.3937 6.7523 6.8082 IR Inten -- 27.9325 20.0666 29.5156 Raman Activ -- 152.2788 107.2559 33.9713 Depolar (P) -- 0.0605 0.6193 0.7145 Depolar (U) -- 0.1140 0.7649 0.8335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.04 -0.03 0.04 0.07 -0.01 0.01 0.05 4 6 0.01 0.03 0.03 0.01 0.03 -0.03 -0.01 -0.04 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 9 1 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 -0.02 0.13 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 12 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.12 0.66 -0.04 0.10 -0.46 -0.03 0.08 -0.41 14 1 0.20 -0.29 -0.22 0.35 -0.52 -0.34 0.15 -0.21 -0.14 15 1 -0.03 0.09 -0.42 0.03 -0.06 0.33 -0.06 0.14 -0.74 16 1 -0.15 -0.40 0.08 -0.14 -0.36 0.06 0.13 0.34 -0.05 37 38 39 A A A Frequencies -- 3303.9349 3304.7529 3315.5501 Red. masses -- 1.0679 1.0618 1.0859 Frc consts -- 6.8680 6.8324 7.0333 IR Inten -- 15.7443 16.5370 4.5239 Raman Activ -- 28.9359 62.8226 124.9935 Depolar (P) -- 0.3525 0.1268 0.1619 Depolar (U) -- 0.5212 0.2250 0.2787 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.06 -0.01 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.06 0.00 0.00 -0.01 -0.01 0.01 -0.06 6 6 -0.03 0.03 -0.02 -0.01 0.01 0.00 0.02 -0.03 0.04 7 1 -0.05 -0.11 0.03 0.22 0.53 -0.14 0.00 0.00 0.00 8 1 -0.03 0.03 -0.02 0.10 -0.12 0.08 0.00 0.00 0.00 9 1 0.02 -0.07 0.68 0.00 -0.01 0.13 0.02 -0.07 0.66 10 1 0.02 -0.06 0.46 0.00 -0.01 0.10 -0.03 0.08 -0.65 11 1 0.27 -0.32 -0.29 0.06 -0.07 -0.06 -0.18 0.22 0.20 12 1 -0.09 0.10 -0.07 0.46 -0.49 0.36 0.01 -0.01 0.00 13 1 0.00 0.00 0.03 0.00 -0.01 0.03 0.00 0.00 0.02 14 1 0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 15 1 0.00 -0.02 0.09 0.00 0.00 0.03 0.00 -0.01 0.04 16 1 -0.02 -0.04 0.01 -0.01 -0.01 0.00 -0.01 -0.04 0.00 40 41 42 A A A Frequencies -- 3331.9419 3382.4543 3385.5320 Red. masses -- 1.0932 1.1128 1.1137 Frc consts -- 7.1506 7.5009 7.5211 IR Inten -- 3.3003 21.5526 21.5654 Raman Activ -- 61.6860 66.3782 69.7689 Depolar (P) -- 0.3503 0.5723 0.5861 Depolar (U) -- 0.5189 0.7279 0.7390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 -0.09 0.04 0.00 0.00 0.00 2 6 0.05 -0.05 0.04 0.02 -0.02 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.08 7 1 -0.04 -0.09 0.02 0.31 0.70 -0.18 0.00 0.00 0.00 8 1 -0.55 0.63 -0.44 -0.15 0.17 -0.12 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.17 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.09 -0.58 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.42 -0.50 -0.43 12 1 0.18 -0.19 0.14 -0.34 0.34 -0.26 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 16 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 254.23401 956.531781119.01325 X 0.99996 -0.00688 0.00644 Y 0.00700 0.99981 -0.01802 Z -0.00632 0.01807 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34069 0.09055 0.07740 Rotational constants (GHZ): 7.09874 1.88676 1.61280 1 imaginary frequencies ignored. Zero-point vibrational energy 400975.1 (Joules/Mol) 95.83536 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 133.69 207.72 387.39 509.89 652.08 (Kelvin) 767.99 903.19 1038.77 1263.59 1317.91 1505.49 1539.64 1570.67 1595.17 1600.28 1663.93 1676.50 1750.07 1832.86 1980.03 1998.89 2105.98 2125.10 2136.68 2169.98 2318.92 2324.28 2362.56 2374.31 2662.50 2668.88 4590.25 4604.81 4639.80 4662.26 4753.62 4754.80 4770.33 4793.92 4866.59 4871.02 Zero-point correction= 0.152723 (Hartree/Particle) Thermal correction to Energy= 0.158845 Thermal correction to Enthalpy= 0.159789 Thermal correction to Gibbs Free Energy= 0.122598 Sum of electronic and zero-point Energies= -231.536718 Sum of electronic and thermal Energies= -231.530596 Sum of electronic and thermal Enthalpies= -231.529652 Sum of electronic and thermal Free Energies= -231.566842 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.676 21.478 78.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.100 Vibrational 97.899 15.517 12.044 Vibration 1 0.602 1.954 3.598 Vibration 2 0.616 1.909 2.745 Vibration 3 0.674 1.730 1.601 Vibration 4 0.730 1.566 1.147 Vibration 5 0.812 1.354 0.786 Vibration 6 0.889 1.175 0.579 Q Log10(Q) Ln(Q) Total Bot 0.406191D-56 -56.391269 -129.845696 Total V=0 0.718543D+14 13.856453 31.905662 Vib (Bot) 0.744222D-69 -69.128297 -159.173787 Vib (Bot) 1 0.221158D+01 0.344703 0.793708 Vib (Bot) 2 0.140671D+01 0.148204 0.341252 Vib (Bot) 3 0.718041D+00 -0.143851 -0.331228 Vib (Bot) 4 0.519119D+00 -0.284733 -0.655622 Vib (Bot) 5 0.377387D+00 -0.423213 -0.974484 Vib (Bot) 6 0.298557D+00 -0.524973 -1.208795 Vib (V=0) 0.131651D+02 1.119425 2.577572 Vib (V=0) 1 0.276740D+01 0.442072 1.017907 Vib (V=0) 2 0.199293D+01 0.299491 0.689604 Vib (V=0) 3 0.137498D+01 0.138295 0.318436 Vib (V=0) 4 0.122075D+01 0.086628 0.199468 Vib (V=0) 5 0.112644D+01 0.051706 0.119058 Vib (V=0) 6 0.108235D+01 0.034369 0.079138 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.186737D+06 5.271231 12.137457 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006833 0.000001695 -0.000001069 2 6 -0.000005828 -0.000000633 -0.000005090 3 6 0.000004118 -0.000000335 -0.000001029 4 6 -0.000002019 0.000009346 0.000008205 5 6 0.000003250 -0.000001832 -0.000003421 6 6 -0.000001560 -0.000008325 0.000001239 7 1 0.000003123 -0.000002096 -0.000000360 8 1 0.000001261 0.000002789 -0.000000573 9 1 -0.000000627 -0.000002992 -0.000001447 10 1 0.000001881 0.000000168 -0.000000814 11 1 0.000001565 0.000001650 0.000005801 12 1 0.000002127 -0.000000911 0.000002053 13 1 0.000001025 0.000003609 0.000000346 14 1 -0.000000488 -0.000006810 -0.000003661 15 1 0.000002583 -0.000000893 -0.000003137 16 1 -0.000003577 0.000005570 0.000002958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009346 RMS 0.000003591 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009577 RMS 0.000003014 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 --- -0.00221 0.00291 0.00415 0.02465 0.02565 Eigenvalues --- 0.03641 0.03744 0.04718 0.05148 0.05196 Eigenvalues --- 0.05238 0.05279 0.05366 0.08854 0.09683 Eigenvalues --- 0.12708 0.12794 0.13074 0.13641 0.13911 Eigenvalues --- 0.14633 0.15453 0.15950 0.18961 0.19854 Eigenvalues --- 0.23348 0.25202 0.30263 0.33123 0.33545 Eigenvalues --- 0.36219 0.36434 0.37252 0.37574 0.38909 Eigenvalues --- 0.39281 0.39494 0.39586 0.39923 0.39973 Eigenvalues --- 0.74010 0.74081 Eigenvectors required to have negative eigenvalues: D10 D9 D8 D7 D6 1 0.41679 0.41676 0.41153 0.40024 0.40022 D5 D3 D17 D14 D1 1 0.39498 0.02844 -0.02831 -0.02617 0.02483 Angle between quadratic step and forces= 73.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019337 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48696 0.00000 0.00000 0.00000 0.00000 2.48696 R2 2.02833 0.00000 0.00000 0.00000 0.00000 2.02832 R3 2.03216 0.00000 0.00000 0.00000 0.00000 2.03217 R4 2.87055 0.00000 0.00000 -0.00001 -0.00001 2.87054 R5 2.03147 0.00000 0.00000 0.00001 0.00001 2.03148 R6 2.92375 -0.00001 0.00000 -0.00002 -0.00002 2.92373 R7 2.05182 0.00000 0.00000 0.00000 0.00000 2.05181 R8 2.05153 0.00000 0.00000 0.00000 0.00000 2.05154 R9 2.85161 -0.00001 0.00000 -0.00003 -0.00003 2.85158 R10 2.05011 0.00000 0.00000 0.00001 0.00001 2.05012 R11 2.05347 -0.00001 0.00000 -0.00001 -0.00001 2.05345 R12 2.48779 -0.00001 0.00000 -0.00001 -0.00001 2.48778 R13 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 R14 2.03103 0.00000 0.00000 0.00001 0.00001 2.03103 R15 2.02823 0.00000 0.00000 -0.00001 -0.00001 2.02822 A1 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 A2 2.13073 0.00000 0.00000 0.00001 0.00001 2.13074 A3 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 A4 2.17268 0.00000 0.00000 -0.00001 -0.00001 2.17267 A5 2.08697 0.00000 0.00000 -0.00001 -0.00001 2.08697 A6 2.02353 0.00000 0.00000 0.00002 0.00002 2.02355 A7 1.96489 0.00000 0.00000 0.00000 0.00000 1.96489 A8 1.91501 0.00000 0.00000 -0.00003 -0.00003 1.91498 A9 1.90945 0.00001 0.00000 0.00006 0.00006 1.90951 A10 1.90303 0.00000 0.00000 -0.00001 -0.00001 1.90302 A11 1.89911 0.00000 0.00000 -0.00001 -0.00001 1.89909 A12 1.86987 0.00000 0.00000 -0.00001 -0.00001 1.86986 A13 1.95212 0.00000 0.00000 -0.00001 -0.00001 1.95212 A14 1.91270 0.00000 0.00000 0.00003 0.00003 1.91273 A15 1.89405 0.00000 0.00000 -0.00003 -0.00003 1.89402 A16 1.92009 0.00000 0.00000 0.00002 0.00002 1.92011 A17 1.90668 0.00000 0.00000 -0.00002 -0.00002 1.90665 A18 1.87646 0.00000 0.00000 0.00000 0.00000 1.87646 A19 2.18103 0.00000 0.00000 -0.00001 -0.00001 2.18103 A20 2.01297 0.00000 0.00000 -0.00001 -0.00001 2.01296 A21 2.08917 0.00000 0.00000 0.00001 0.00001 2.08918 A22 2.12651 0.00000 0.00000 0.00000 0.00000 2.12650 A23 2.12660 0.00000 0.00000 0.00000 0.00000 2.12660 A24 2.03007 0.00000 0.00000 0.00000 0.00000 2.03007 D1 3.13341 0.00000 0.00000 -0.00006 -0.00006 3.13336 D2 -0.00936 0.00000 0.00000 -0.00004 -0.00004 -0.00940 D3 -0.00955 0.00000 0.00000 0.00003 0.00003 -0.00952 D4 3.13086 0.00000 0.00000 0.00005 0.00005 3.13091 D5 3.09336 0.00000 0.00000 -0.00003 -0.00003 3.09333 D6 0.97064 0.00000 0.00000 0.00000 0.00000 0.97065 D7 -1.07602 0.00000 0.00000 -0.00001 -0.00001 -1.07603 D8 -0.04709 0.00000 0.00000 -0.00005 -0.00005 -0.04714 D9 -2.16981 0.00000 0.00000 -0.00001 -0.00001 -2.16982 D10 2.06671 0.00000 0.00000 -0.00002 -0.00002 2.06669 D11 -1.10931 0.00000 0.00000 -0.00010 -0.00010 -1.10941 D12 1.02488 0.00000 0.00000 -0.00005 -0.00005 1.02483 D13 3.06926 0.00000 0.00000 -0.00004 -0.00004 3.06922 D14 1.02020 0.00000 0.00000 -0.00015 -0.00015 1.02005 D15 -3.12880 0.00000 0.00000 -0.00010 -0.00010 -3.12889 D16 -1.08442 0.00000 0.00000 -0.00009 -0.00009 -1.08451 D17 3.05417 0.00000 0.00000 -0.00017 -0.00017 3.05400 D18 -1.09482 0.00000 0.00000 -0.00012 -0.00012 -1.09494 D19 0.94956 0.00000 0.00000 -0.00011 -0.00011 0.94944 D20 2.13288 0.00000 0.00000 -0.00034 -0.00034 2.13254 D21 -1.00438 0.00000 0.00000 -0.00029 -0.00029 -1.00467 D22 0.00292 0.00000 0.00000 -0.00039 -0.00039 0.00253 D23 -3.13434 0.00000 0.00000 -0.00034 -0.00034 -3.13469 D24 -2.05306 0.00000 0.00000 -0.00039 -0.00039 -2.05346 D25 1.09286 0.00000 0.00000 -0.00034 -0.00034 1.09251 D26 0.00583 0.00000 0.00000 0.00008 0.00008 0.00591 D27 -3.13994 0.00001 0.00000 0.00015 0.00015 -3.13979 D28 -3.14026 0.00000 0.00000 0.00003 0.00003 -3.14024 D29 -0.00285 0.00000 0.00000 0.00010 0.00010 -0.00275 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000763 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-3.330971D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0754 -DE/DX = 0.0 ! ! R4 R(2,3) 1.519 -DE/DX = 0.0 ! ! R5 R(2,8) 1.075 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5472 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0858 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0856 -DE/DX = 0.0 ! ! R9 R(4,5) 1.509 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0849 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0866 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0748 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.698 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.0819 -DE/DX = 0.0 ! ! A3 A(7,1,12) 116.22 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4852 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5748 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.9399 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.5802 -DE/DX = 0.0 ! ! A8 A(2,3,13) 109.7221 -DE/DX = 0.0 ! ! A9 A(2,3,14) 109.4034 -DE/DX = 0.0 ! ! A10 A(4,3,13) 109.0355 -DE/DX = 0.0 ! ! A11 A(4,3,14) 108.8108 -DE/DX = 0.0 ! ! A12 A(13,3,14) 107.1356 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.8484 -DE/DX = 0.0 ! ! A14 A(3,4,15) 109.5895 -DE/DX = 0.0 ! ! A15 A(3,4,16) 108.5208 -DE/DX = 0.0 ! ! A16 A(5,4,15) 110.0131 -DE/DX = 0.0 ! ! A17 A(5,4,16) 109.2445 -DE/DX = 0.0 ! ! A18 A(15,4,16) 107.5132 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.964 -DE/DX = 0.0 ! ! A20 A(4,5,9) 115.3347 -DE/DX = 0.0 ! ! A21 A(6,5,9) 119.7008 -DE/DX = 0.0 ! ! A22 A(5,6,10) 121.8399 -DE/DX = 0.0 ! ! A23 A(5,6,11) 121.8453 -DE/DX = 0.0 ! ! A24 A(10,6,11) 116.3144 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.5314 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) -0.5361 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.5474 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 179.3851 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 177.2364 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 55.6138 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) -61.6514 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) -2.6983 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -124.3209 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) 118.4139 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -63.5589 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 58.7214 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) 175.8557 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 58.4529 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -179.2668 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -62.1324 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 174.991 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -62.7287 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 54.4056 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 122.2051 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -57.5469 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) 0.1673 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) -179.5847 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) -117.6319 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 62.6161 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 0.3341 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -179.9053 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -179.9239 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -0.1634 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RHF|3-21G|C6H10|JOH13|11-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.2945066852,0.7473779962,2.5717167029|C,0.408 5579014,0.4719423524,1.2898826142|C,0.3130720989,-0.9238940427,0.69830 22234|C,0.4193839724,-0.9235045179,-0.8452221016|C,-0.7270022909,-0.18 1113034,-1.4869040973|C,-0.5998068501,0.8509353,-2.2942607238|H,0.3770 048326,1.7513106602,2.9423671084|H,0.5804076534,1.2688952367,0.5891857 544|H,-1.7090670277,-0.5480362713,-1.240601748|H,0.3632573903,1.244531 8056,-2.5639425012|H,-1.4519373523,1.3433473416,-2.722470405|H,0.11269 78521,-0.016806257,3.3061535808|H,-0.6280324332,-1.3811783658,0.988336 4915|H,1.1076830428,-1.542584992,1.1037573779|H,1.3630271843,-0.479889 9683,-1.1447125376|H,0.4177113008,-1.9534721837,-1.1915877389||Version =EM64W-G09RevD.01|State=1-A|HF=-231.689441|RMSD=9.400e-010|RMSF=3.591e -006|ZeroPoint=0.1527234|Thermal=0.1588446|Dipole=0.0152215,-0.1544069 ,-0.0509969|DipoleDeriv=-0.3544541,0.0632132,-0.0535611,0.0654296,0.06 28021,-0.1362467,-0.0476085,-0.0913977,-0.123765,-0.2030926,0.0449742, -0.0108064,0.0322573,0.1470978,0.1708598,-0.0237955,0.0024488,0.053938 3,0.1775756,0.035428,-0.0258736,-0.0053434,0.0305813,-0.0192084,0.0111 727,0.0123096,0.1715011,0.0743286,-0.0321235,0.0078858,0.0168093,0.116 0443,0.0664307,-0.0061784,0.0647766,0.1101778,0.1432511,-0.0238017,0.1 158115,0.027225,0.0201741,-0.1850023,-0.0113271,-0.1749829,-0.1314122, 0.0850338,0.0215027,-0.0456281,0.0193205,-0.2102687,-0.1413562,0.00108 81,-0.1246197,-0.2943667,0.1646566,-0.0262396,0.008728,-0.0264971,-0.0 920372,-0.0860669,0.0089775,-0.0493965,-0.0016232,0.1480747,-0.0324626 ,0.0464206,-0.0237487,-0.0452884,0.043325,0.0389152,0.0676705,-0.00888 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SMITH 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 Fri Dec 11 14:42:19 2015.