Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5972. 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 15-Dec-2015 ****************************************** %chk=H:\Y3 Computational\Boat TS\opt_chair_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 -2.95624 -0.21895 0.14653 C -1.8702 0.45418 -0.16909 C -0.54387 -0.16975 -0.5274 C 0.54387 0.16975 0.5274 C 1.8702 -0.45418 0.16909 C 2.95624 0.21895 -0.14653 H -3.87296 0.27455 0.40775 H -1.89026 1.53091 -0.16536 H 1.89026 -1.53091 0.16536 H 2.97488 1.29341 -0.15382 H 3.87296 -0.27455 -0.40775 H -2.97488 -1.29341 0.15382 H -0.21005 0.19759 -1.49283 H -0.64951 -1.24674 -0.60256 H 0.64951 1.24674 0.60256 H 0.21005 -0.19759 1.49283 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 5.88576 1.66226 0.60202 C 7.21208 1.03834 0.24371 C 8.29813 1.71146 -0.07191 C 2.38564 1.27356 0.22115 C 3.47168 1.94669 -0.09446 C 4.79801 1.32276 -0.45278 H 5.55193 1.29492 1.56745 H 7.23214 -0.0384 0.23998 H 3.45162 3.02342 -0.09073 H 4.69237 0.24577 -0.52794 H 5.13184 1.6901 -1.41821 H 5.99139 2.73925 0.67718 H 9.21484 1.21796 -0.33313 H 8.31676 2.78592 -0.0792 H 2.367 0.1991 0.22845 H 1.46892 1.76706 0.48237 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17845 1.20625 1.07038 C -0.4141 0.00002 1.38971 C 0.17845 -1.20628 1.07 C 0.17845 -1.20628 -1.07 C -0.4141 0.00002 -1.38971 C 0.17845 1.20625 -1.07038 H -0.34044 2.12383 1.2756 H -1.4756 0. 1.56811 H -1.4756 0. -1.56811 H 1.24975 1.28085 -1.09628 H -0.34044 2.12383 -1.2756 H 1.24975 1.28085 1.09628 H -0.34021 -2.12391 1.27559 H 1.24977 -1.28073 1.09605 H 1.24977 -1.28073 -1.09605 H -0.34021 -2.12391 -1.27559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.1408 5.9359 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0742 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.3815 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.14 1.5528 5.9359 estimate D2E/DX2 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0742 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.3815 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0742 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.3813 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3663 29.3678 111.3488 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6479 121.8675 109.9726 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8737 121.8227 109.9612 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.0168 145.9727 108.3445 estimate D2E/DX2 ! ! A5 A(6,1,12) 91.3819 95.2423 109.4122 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.7028 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6687 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4752 119.6797 115.5065 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4736 115.5065 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.381 111.3488 29.3678 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.6471 109.9726 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8602 109.9612 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.0368 108.3445 145.9727 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.3895 109.4122 95.2423 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.6949 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.381 111.3488 29.3678 estimate D2E/DX2 ! ! A17 A(3,4,15) 91.3895 109.4122 95.2423 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.0368 108.3445 145.9727 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.8602 109.9612 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.6471 109.9726 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.6949 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6687 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4736 115.5065 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.4752 119.6797 115.5065 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3663 29.3678 111.3488 estimate D2E/DX2 ! ! A26 A(1,6,10) 91.3819 95.2423 109.4122 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.0168 145.9727 108.3445 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8737 121.8227 109.9612 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.6479 121.8675 109.9726 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.7028 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.7824 26.8372 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -93.9252 -152.081 -64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 175.9594 179.1081 -125.2257 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 17.2518 0.1899 55.8156 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -34.3858 -1.0921 -6.7722 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 166.9066 179.9897 174.2692 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -120.1458 23.5562 58.2398 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.35 -135.0765 -58.9374 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.35 135.0766 58.9374 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.5043 -21.3673 -62.8228 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 -180.0 -180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 120.1458 -23.5562 -58.2398 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.5043 21.3673 62.8228 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -64.7898 -114.6688 -26.8372 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -176.0017 125.2257 -179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 34.3918 6.7722 1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 93.9181 64.2899 152.081 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -17.2938 -55.8156 -0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -166.9003 -174.2692 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 -180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.1363 -58.2398 -23.5562 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -124.3634 58.9374 135.0766 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 124.3634 -58.9374 -135.0765 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -115.5003 62.8228 21.3673 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 180.0 -180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -120.1363 58.2398 23.5562 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 -180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 115.5003 -62.8228 -21.3673 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 64.7898 114.6688 26.8372 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -93.9181 -64.2899 -152.081 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -34.3918 -6.7722 -1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 166.9003 174.2692 179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 176.0017 -125.2257 179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 17.2938 55.8156 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -64.7824 -26.8372 -114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 34.3858 1.0921 6.7722 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -175.9594 -179.1081 125.2257 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 93.9252 152.081 64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -166.9066 -179.9897 -174.2692 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -17.2518 -0.1899 -55.8156 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178446 1.206249 1.070375 2 6 0 -0.414104 0.000017 1.389707 3 6 0 0.178446 -1.206275 1.069999 4 6 0 0.178446 -1.206275 -1.069999 5 6 0 -0.414104 0.000017 -1.389707 6 6 0 0.178446 1.206249 -1.070375 7 1 0 -0.340439 2.123830 1.275598 8 1 0 -1.475605 0.000003 1.568112 9 1 0 -1.475605 0.000003 -1.568112 10 1 0 1.249752 1.280854 -1.096281 11 1 0 -0.340439 2.123830 -1.275598 12 1 0 1.249752 1.280854 1.096281 13 1 0 -0.340210 -2.123910 1.275592 14 1 0 1.249774 -1.280725 1.096049 15 1 0 1.249774 -1.280725 -1.096049 16 1 0 -0.340210 -2.123910 -1.275592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412525 1.381474 0.000000 4 C 3.225132 2.802930 2.139999 0.000000 5 C 2.803233 2.779414 2.802930 1.381474 0.000000 6 C 2.140750 2.803233 3.225132 2.412525 1.381334 7 H 1.073924 2.128151 3.376553 4.106174 3.408791 8 H 2.106812 1.076388 2.106919 3.339255 3.142527 9 H 3.339541 3.142527 3.339255 2.106919 1.076388 10 H 2.418194 3.254089 3.467892 2.708173 2.120156 11 H 2.571923 3.408791 4.106174 3.376553 2.128151 12 H 1.074213 2.120156 2.708173 3.467892 3.254089 13 H 3.376548 2.128274 1.073930 2.571548 3.408863 14 H 2.708033 2.120148 1.074228 2.417654 3.253886 15 H 3.467878 3.253886 2.417654 1.074228 2.120148 16 H 4.106401 3.408863 2.571548 1.073930 2.128274 6 7 8 9 10 6 C 0.000000 7 H 2.571923 0.000000 8 H 3.339541 2.425862 0.000000 9 H 2.106812 3.726383 3.136225 0.000000 10 H 1.074213 2.977436 4.020838 3.048077 0.000000 11 H 1.073924 2.551196 3.726383 2.425862 1.808721 12 H 2.418194 1.808721 3.048077 4.020838 2.192561 13 H 4.106401 4.247739 2.426045 3.726497 4.443667 14 H 3.467878 3.761916 3.048081 4.020660 3.371646 15 H 2.708033 4.443476 4.020660 3.048081 2.561579 16 H 3.376548 4.954984 3.726497 2.426045 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977436 0.000000 13 H 4.954984 3.761987 0.000000 14 H 4.443476 2.561579 1.808659 0.000000 15 H 3.761916 3.371646 2.977195 2.192097 0.000000 16 H 4.247739 4.443667 2.551185 2.977195 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 -0.178446 -1.206249 1.070375 2 6 0 0.414104 -0.000017 1.389707 3 6 0 -0.178446 1.206275 1.069999 4 6 0 -0.178446 1.206275 -1.069999 5 6 0 0.414104 -0.000017 -1.389707 6 6 0 -0.178446 -1.206249 -1.070375 7 1 0 0.340439 -2.123830 1.275598 8 1 0 1.475605 -0.000003 1.568112 9 1 0 1.475605 -0.000003 -1.568112 10 1 0 -1.249752 -1.280854 -1.096281 11 1 0 0.340439 -2.123830 -1.275598 12 1 0 -1.249752 -1.280854 1.096281 13 1 0 0.340210 2.123910 1.275592 14 1 0 -1.249774 1.280725 1.096049 15 1 0 -1.249774 1.280725 -1.096049 16 1 0 0.340210 2.123910 -1.275592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353325 3.7581389 2.3802035 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 228.8305278290 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= 5.30D-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) = -231.602802002 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0017 ********************************************************************** 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 -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03910 -0.94463 -0.87850 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56351 -0.54063 -0.52300 -0.50442 -0.48510 Alpha occ. eigenvalues -- -0.47672 -0.31332 -0.29215 Alpha virt. eigenvalues -- 0.14574 0.17058 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34064 0.35699 0.37646 0.38689 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48116 0.53558 Alpha virt. eigenvalues -- 0.59318 0.63301 0.84113 0.87171 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98626 1.00484 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09460 1.12963 1.16196 1.18649 Alpha virt. eigenvalues -- 1.25688 1.25812 1.31750 1.32588 1.32657 Alpha virt. eigenvalues -- 1.36843 1.37300 1.37380 1.40840 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46722 1.47407 1.61227 1.78582 Alpha virt. eigenvalues -- 1.84897 1.86642 1.97375 2.11121 2.63433 Alpha virt. eigenvalues -- 2.69600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342005 0.439431 -0.105890 -0.020032 -0.032947 0.080921 2 C 0.439431 5.282053 0.439038 -0.032993 -0.086027 -0.032947 3 C -0.105890 0.439038 5.342132 0.081405 -0.032993 -0.020032 4 C -0.020032 -0.032993 0.081405 5.342132 0.439038 -0.105890 5 C -0.032947 -0.086027 -0.032993 0.439038 5.282053 0.439431 6 C 0.080921 -0.032947 -0.020032 -0.105890 0.439431 5.342005 7 H 0.392458 -0.044242 0.003247 0.000121 0.000419 -0.009485 8 H -0.043395 0.407760 -0.043394 0.000471 -0.000298 0.000471 9 H 0.000471 -0.000298 0.000471 -0.043394 0.407760 -0.043395 10 H -0.016244 -0.000079 0.000331 0.000917 -0.054296 0.395243 11 H -0.009485 0.000419 0.000121 0.003247 -0.044242 0.392458 12 H 0.395243 -0.054296 0.000917 0.000331 -0.000079 -0.016244 13 H 0.003247 -0.044220 0.392445 -0.009518 0.000419 0.000121 14 H 0.000920 -0.054301 0.395222 -0.016291 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016291 0.395222 -0.054301 0.000920 16 H 0.000121 0.000419 -0.009518 0.392445 -0.044220 0.003247 7 8 9 10 11 12 1 C 0.392458 -0.043395 0.000471 -0.016244 -0.009485 0.395243 2 C -0.044242 0.407760 -0.000298 -0.000079 0.000419 -0.054296 3 C 0.003247 -0.043394 0.000471 0.000331 0.000121 0.000917 4 C 0.000121 0.000471 -0.043394 0.000917 0.003247 0.000331 5 C 0.000419 -0.000298 0.407760 -0.054296 -0.044242 -0.000079 6 C -0.009485 0.000471 -0.043395 0.395243 0.392458 -0.016244 7 H 0.468326 -0.002363 -0.000007 0.000225 -0.000080 -0.023468 8 H -0.002363 0.469525 0.000041 -0.000006 -0.000007 0.002368 9 H -0.000007 0.000041 0.469525 0.002368 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002368 0.477298 -0.023468 -0.001572 11 H -0.000080 -0.000007 -0.002363 -0.023468 0.468326 0.000225 12 H -0.023468 0.002368 -0.000006 -0.001572 0.000225 0.477298 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002369 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002369 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000920 0.000332 0.000121 2 C -0.044220 -0.054301 -0.000075 0.000419 3 C 0.392445 0.395222 -0.016291 -0.009518 4 C -0.009518 -0.016291 0.395222 0.392445 5 C 0.000419 -0.000075 -0.054301 -0.044220 6 C 0.000121 0.000332 0.000920 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468344 -0.023467 0.000227 -0.000080 14 H -0.023467 0.477354 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477354 -0.023467 16 H -0.000080 0.000227 -0.023467 0.468344 Mulliken charges: 1 1 C -0.427159 2 C -0.219642 3 C -0.427211 4 C -0.427211 5 C -0.219642 6 C -0.427159 7 H 0.214942 8 H 0.208832 9 H 0.208832 10 H 0.217642 11 H 0.214942 12 H 0.217642 13 H 0.214945 14 H 0.217651 15 H 0.217651 16 H 0.214945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005425 2 C -0.010810 3 C 0.005385 4 C 0.005385 5 C -0.010810 6 C 0.005425 Electronic spatial extent (au): = 587.8034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1579 Y= -0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1392 YY= -35.7163 ZZ= -44.8231 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7537 YY= 3.1766 ZZ= -5.9302 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4134 YYY= -0.0031 ZZZ= 0.0000 XYY= 1.4219 XXY= -0.0020 XXZ= 0.0000 XZZ= 2.2579 YZZ= 0.0038 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1443 YYYY= -307.7260 ZZZZ= -435.2133 XXXY= 0.0036 XXXZ= 0.0000 YYYX= 0.0020 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2214 XXZZ= -75.9848 YYZZ= -116.5107 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0029 N-N= 2.288305278290D+02 E-N=-9.960071808750D+02 KE= 2.312136672877D+02 Symmetry A' KE= 1.154365992867D+02 Symmetry A" KE= 1.157770680010D+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 -0.000125350 0.000005489 0.000002586 2 6 0.000119511 0.000059377 0.000173926 3 6 -0.000068266 -0.000065166 -0.000165095 4 6 -0.000068266 -0.000065166 0.000165095 5 6 0.000119511 0.000059377 -0.000173926 6 6 -0.000125350 0.000005489 -0.000002586 7 1 0.000026291 0.000001530 0.000065222 8 1 0.000015660 0.000000067 -0.000100432 9 1 0.000015660 0.000000067 0.000100432 10 1 0.000009345 -0.000008516 0.000013431 11 1 0.000026291 0.000001530 -0.000065222 12 1 0.000009345 -0.000008516 -0.000013431 13 1 0.000017409 0.000004690 0.000061121 14 1 0.000005400 0.000002529 0.000022805 15 1 0.000005400 0.000002529 -0.000022805 16 1 0.000017409 0.000004690 -0.000061121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173926 RMS 0.000070772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085064 RMS 0.000028618 Search for a saddle point. Step number 1 out of a maximum of 98 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 --- 0.00727 0.01537 0.02413 0.02454 0.03766 Eigenvalues --- 0.04422 0.04976 0.05636 0.05669 0.06391 Eigenvalues --- 0.06605 0.06688 0.06802 0.06913 0.07407 Eigenvalues --- 0.07630 0.08000 0.08210 0.08283 0.08319 Eigenvalues --- 0.08809 0.09687 0.11739 0.14995 0.15011 Eigenvalues --- 0.15901 0.19287 0.22146 0.36434 0.36434 Eigenvalues --- 0.36701 0.36701 0.36703 0.36703 0.36738 Eigenvalues --- 0.36738 0.36738 0.36739 0.43673 0.46389 Eigenvalues --- 0.48278 0.488471000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 D14 D27 D12 D15 1 0.22961 0.22915 0.22165 0.22165 0.22119 D10 D13 D26 D8 D25 1 0.21916 0.21870 0.21739 0.21386 0.21307 QST in optimization variable space. Eigenvectors 1 and 16 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04010 -0.04010 0.00007 0.07630 2 R2 -0.57933 0.57933 0.00000 0.01537 3 R3 0.00156 -0.00156 0.00005 0.02413 4 R4 0.00130 -0.00130 0.00000 0.02454 5 R5 -0.01917 0.01917 -0.00003 0.03766 6 R6 0.00000 0.00000 0.00000 0.04422 7 R7 0.57198 -0.57198 -0.00002 0.04976 8 R8 -0.00159 0.00159 0.00002 0.05636 9 R9 -0.00132 0.00132 -0.00005 0.05669 10 R10 -0.02659 0.02659 0.00001 0.06391 11 R11 -0.00132 0.00132 -0.00001 0.06605 12 R12 -0.00159 0.00159 0.00002 0.06688 13 R13 0.00538 -0.00538 0.00000 0.06802 14 R14 0.00000 0.00000 0.00000 0.06913 15 R15 0.00130 -0.00130 0.00000 0.07407 16 R16 0.00156 -0.00156 0.00000 0.00727 17 A1 0.13757 -0.13757 0.00001 0.08000 18 A2 0.02649 -0.02649 -0.00001 0.08210 19 A3 -0.04655 0.04655 0.00002 0.08283 20 A4 -0.06479 0.06479 -0.00001 0.08319 21 A5 -0.00244 0.00244 0.00000 0.08809 22 A6 -0.02152 0.02152 0.00000 0.09687 23 A7 -0.03806 0.03806 -0.00004 0.11739 24 A8 0.02550 -0.02550 0.00000 0.14995 25 A9 0.01372 -0.01372 0.00000 0.15011 26 A10 -0.12354 0.12354 0.00000 0.15901 27 A11 -0.14263 0.14263 0.00000 0.19287 28 A12 0.01019 -0.01019 0.00008 0.22146 29 A13 0.06023 -0.06023 -0.00002 0.36434 30 A14 0.03436 -0.03436 0.00000 0.36434 31 A15 0.16190 -0.16190 0.00000 0.36701 32 A16 -0.09889 0.09889 0.00000 0.36701 33 A17 -0.04850 0.04850 0.00001 0.36703 34 A18 0.04999 -0.04999 0.00000 0.36703 35 A19 0.06444 -0.06444 0.00000 0.36738 36 A20 0.08881 -0.08881 0.00000 0.36738 37 A21 -0.10834 0.10834 0.00000 0.36738 38 A22 0.03745 -0.03745 0.00000 0.36739 39 A23 -0.01841 0.01841 0.00000 0.43673 40 A24 -0.02056 0.02056 0.00000 0.46389 41 A25 0.08502 -0.08502 0.00004 0.48278 42 A26 0.01783 -0.01783 0.00000 0.48847 43 A27 -0.04652 0.04652 0.000001000.00000 44 A28 -0.02405 0.02405 0.000001000.00000 45 A29 0.01986 -0.01986 0.000001000.00000 46 A30 -0.02813 0.02813 0.000001000.00000 47 D1 0.05667 -0.05667 0.000001000.00000 48 D2 0.04967 -0.04967 0.000001000.00000 49 D3 0.08524 -0.08524 0.000001000.00000 50 D4 0.07824 -0.07824 0.000001000.00000 51 D5 -0.00721 0.00721 0.000001000.00000 52 D6 -0.01420 0.01420 0.000001000.00000 53 D7 0.01979 -0.01979 0.000001000.00000 54 D8 0.02558 -0.02558 0.000001000.00000 55 D9 0.05595 -0.05595 0.000001000.00000 56 D10 -0.03693 0.03693 0.000001000.00000 57 D11 -0.03114 0.03114 0.000001000.00000 58 D12 -0.00077 0.00077 0.000001000.00000 59 D13 -0.00655 0.00655 0.000001000.00000 60 D14 -0.00076 0.00076 0.000001000.00000 61 D15 0.02960 -0.02960 0.000001000.00000 62 D16 0.00979 -0.00979 0.000001000.00000 63 D17 0.08952 -0.08952 0.000001000.00000 64 D18 -0.01972 0.01972 0.000001000.00000 65 D19 0.01917 -0.01917 0.000001000.00000 66 D20 0.09890 -0.09890 0.000001000.00000 67 D21 -0.01034 0.01034 0.000001000.00000 68 D22 0.10787 -0.10787 0.000001000.00000 69 D23 0.14452 -0.14452 0.000001000.00000 70 D24 0.02833 -0.02833 0.000001000.00000 71 D25 -0.07328 0.07328 0.000001000.00000 72 D26 -0.03664 0.03664 0.000001000.00000 73 D27 -0.15283 0.15283 0.000001000.00000 74 D28 0.10785 -0.10785 0.000001000.00000 75 D29 0.14450 -0.14450 0.000001000.00000 76 D30 0.02831 -0.02831 0.000001000.00000 77 D31 -0.10240 0.10240 0.000001000.00000 78 D32 -0.09293 0.09293 0.000001000.00000 79 D33 -0.00701 0.00701 0.000001000.00000 80 D34 0.00246 -0.00246 0.000001000.00000 81 D35 -0.06737 0.06737 0.000001000.00000 82 D36 -0.05790 0.05790 0.000001000.00000 83 D37 -0.05584 0.05584 0.000001000.00000 84 D38 0.00816 -0.00816 0.000001000.00000 85 D39 -0.06708 0.06708 0.000001000.00000 86 D40 -0.06488 0.06488 0.000001000.00000 87 D41 -0.00087 0.00087 0.000001000.00000 88 D42 -0.07612 0.07612 0.000001000.00000 RFO step: Lambda0=7.629856074D-02 Lambda=-2.28345219D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.04231504 RMS(Int)= 0.00074084 Iteration 2 RMS(Cart)= 0.00102690 RMS(Int)= 0.00032495 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00032495 ClnCor: largest displacement from symmetrization is 1.16D-01 for atom 15. 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 2.61034 -0.00003 0.00000 0.01333 0.01348 2.62382 R2 4.04543 0.00008 0.00000 -0.19253 -0.19254 3.85290 R3 2.02942 0.00000 0.00000 0.00052 0.00052 2.02994 R4 2.02997 0.00001 0.00000 0.00043 0.00043 2.03040 R5 2.61061 0.00004 0.00000 -0.00637 -0.00601 2.60460 R6 2.03408 -0.00003 0.00000 0.00000 0.00000 2.03408 R7 4.04401 -0.00003 0.00000 0.19008 0.19009 4.23410 R8 2.02943 0.00000 0.00000 -0.00053 -0.00053 2.02891 R9 2.03000 0.00001 0.00000 -0.00044 -0.00044 2.02956 R10 2.61061 0.00004 0.00000 -0.00884 -0.00919 2.60142 R11 2.03000 0.00001 0.00000 -0.00044 -0.00044 2.02956 R12 2.02943 0.00000 0.00000 -0.00053 -0.00053 2.02891 R13 2.61034 -0.00003 0.00000 0.00179 0.00164 2.61198 R14 2.03408 -0.00003 0.00000 0.00000 0.00000 2.03408 R15 2.02997 0.00001 0.00000 0.00043 0.00043 2.03040 R16 2.02942 0.00000 0.00000 0.00052 0.00052 2.02994 A1 1.80408 -0.00002 0.00000 0.04572 0.04602 1.85011 A2 2.08825 0.00000 0.00000 0.00880 0.00901 2.09726 A3 2.07474 -0.00001 0.00000 -0.01547 -0.01599 2.05875 A4 1.76308 0.00005 0.00000 -0.02153 -0.02214 1.74093 A5 1.59491 -0.00001 0.00000 -0.00081 -0.00053 1.59439 A6 2.00194 0.00000 0.00000 -0.00715 -0.00728 1.99466 A7 2.12352 0.00009 0.00000 -0.01265 -0.01280 2.11072 A8 2.05033 -0.00005 0.00000 0.00848 0.00854 2.05887 A9 2.05030 -0.00005 0.00000 0.00456 0.00471 2.05501 A10 1.80434 0.00000 0.00000 -0.04105 -0.04108 1.76325 A11 2.08824 -0.00001 0.00000 -0.04740 -0.04745 2.04079 A12 2.07450 -0.00001 0.00000 0.00339 0.00337 2.07788 A13 1.76343 0.00004 0.00000 0.02002 0.01834 1.78176 A14 1.59505 0.00001 0.00000 0.01142 0.01108 1.60612 A15 2.00180 0.00000 0.00000 0.05380 0.05362 2.05542 A16 1.80434 0.00000 0.00000 -0.03286 -0.03301 1.77133 A17 1.59505 0.00001 0.00000 -0.01612 -0.01556 1.57949 A18 1.76343 0.00004 0.00000 0.01661 0.01705 1.78048 A19 2.07450 -0.00001 0.00000 0.02142 0.02097 2.09548 A20 2.08824 -0.00001 0.00000 0.02951 0.02947 2.11771 A21 2.00180 0.00000 0.00000 -0.03600 -0.03613 1.96568 A22 2.12352 0.00009 0.00000 0.01244 0.01270 2.13622 A23 2.05030 -0.00005 0.00000 -0.00612 -0.00632 2.04398 A24 2.05033 -0.00005 0.00000 -0.00683 -0.00691 2.04342 A25 1.80408 -0.00002 0.00000 0.02825 0.02809 1.83217 A26 1.59491 -0.00001 0.00000 0.00592 0.00581 1.60073 A27 1.76308 0.00005 0.00000 -0.01546 -0.01531 1.74777 A28 2.07474 -0.00001 0.00000 -0.00799 -0.00794 2.06679 A29 2.08825 0.00000 0.00000 0.00660 0.00638 2.09463 A30 2.00194 0.00000 0.00000 -0.00935 -0.00938 1.99256 D1 1.13067 -0.00003 0.00000 0.01883 0.01890 1.14956 D2 -1.63930 0.00000 0.00000 0.01651 0.01639 -1.62292 D3 3.07107 0.00002 0.00000 0.02833 0.02875 3.09982 D4 0.30110 0.00006 0.00000 0.02600 0.02624 0.32734 D5 -0.60015 -0.00001 0.00000 -0.00240 -0.00208 -0.60222 D6 2.91307 0.00003 0.00000 -0.00472 -0.00459 2.90848 D7 0.00000 0.00000 0.00000 0.00658 0.00699 0.00699 D8 -2.09694 0.00001 0.00000 0.00850 0.00852 -2.08842 D9 2.17032 0.00001 0.00000 0.01859 0.01866 2.18898 D10 -2.17032 -0.00001 0.00000 -0.01227 -0.01182 -2.18213 D11 2.01593 0.00000 0.00000 -0.01035 -0.01028 2.00565 D12 0.00000 0.00000 0.00000 -0.00026 -0.00014 -0.00014 D13 2.09694 -0.00001 0.00000 -0.00218 -0.00176 2.09518 D14 0.00000 0.00000 0.00000 -0.00025 -0.00022 -0.00022 D15 -2.01593 0.00000 0.00000 0.00984 0.00992 -2.00601 D16 -1.13079 0.00003 0.00000 0.00325 0.00376 -1.12704 D17 -3.07181 -0.00002 0.00000 0.02975 0.02889 -3.04292 D18 0.60025 0.00003 0.00000 -0.00655 -0.00651 0.59374 D19 1.63918 -0.00001 0.00000 0.00637 0.00705 1.64623 D20 -0.30183 -0.00006 0.00000 0.03287 0.03218 -0.26965 D21 -2.91296 0.00000 0.00000 -0.00344 -0.00322 -2.91618 D22 0.00000 0.00000 0.00000 0.03585 0.03555 0.03555 D23 2.09677 -0.00001 0.00000 0.04803 0.04821 2.14498 D24 -2.17055 0.00000 0.00000 0.00941 0.00940 -2.16115 D25 2.17055 0.00000 0.00000 -0.02435 -0.02484 2.14571 D26 -2.01586 0.00000 0.00000 -0.01218 -0.01218 -2.02804 D27 0.00000 0.00000 0.00000 -0.05079 -0.05099 -0.05099 D28 -2.09677 0.00001 0.00000 0.03584 0.03567 -2.06111 D29 0.00000 0.00000 0.00000 0.04802 0.04832 0.04832 D30 2.01586 0.00000 0.00000 0.00941 0.00952 2.02538 D31 1.13079 -0.00003 0.00000 -0.03403 -0.03408 1.09672 D32 -1.63918 0.00001 0.00000 -0.03088 -0.03081 -1.66999 D33 -0.60025 -0.00003 0.00000 -0.00233 -0.00208 -0.60233 D34 2.91296 0.00000 0.00000 0.00082 0.00119 2.91415 D35 3.07181 0.00002 0.00000 -0.02239 -0.02266 3.04915 D36 0.30183 0.00006 0.00000 -0.01924 -0.01939 0.28244 D37 -1.13067 0.00003 0.00000 -0.01856 -0.01810 -1.14876 D38 0.60015 0.00001 0.00000 0.00271 0.00284 0.60299 D39 -3.07107 -0.00002 0.00000 -0.02229 -0.02210 -3.09317 D40 1.63930 0.00000 0.00000 -0.02156 -0.02125 1.61805 D41 -2.91307 -0.00003 0.00000 -0.00029 -0.00031 -2.91338 D42 -0.30110 -0.00006 0.00000 -0.02530 -0.02525 -0.32636 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.141328 0.001800 NO RMS Displacement 0.042327 0.001200 NO Predicted change in Energy= 4.238209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165283 1.196705 1.017129 2 6 0 -0.417913 -0.006861 1.390156 3 6 0 0.200563 -1.208211 1.118236 4 6 0 0.170911 -1.208059 -1.122157 5 6 0 -0.409962 0.011219 -1.388618 6 6 0 0.177459 1.207364 -1.021671 7 1 0 -0.345350 2.123753 1.200811 8 1 0 -1.479011 -0.019081 1.570522 9 1 0 -1.471713 0.020619 -1.565272 10 1 0 1.249161 1.279715 -1.047049 11 1 0 -0.330479 2.135168 -1.208970 12 1 0 1.236839 1.268529 1.049250 13 1 0 -0.348441 -2.101224 1.350289 14 1 0 1.273055 -1.259826 1.141975 15 1 0 1.239659 -1.311459 -1.145649 16 1 0 -0.337941 -2.128268 -1.338980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388466 0.000000 3 C 2.407299 1.378294 0.000000 4 C 3.218613 2.846279 2.240589 0.000000 5 C 2.742974 2.778844 2.853781 1.376610 0.000000 6 C 2.038865 2.765090 3.227188 2.417522 1.382200 7 H 1.074198 2.140241 3.377399 4.094347 3.342471 8 H 2.118509 1.076388 2.107027 3.374379 3.146473 9 H 3.275932 3.137802 3.392307 2.098622 1.076388 10 H 2.332920 3.220928 3.460894 2.712432 2.116232 11 H 2.466174 3.369182 4.108050 3.381730 2.133014 12 H 1.074441 2.116847 2.685678 3.461893 3.199372 13 H 3.354287 2.095893 1.073651 2.679638 3.459452 14 H 2.697645 2.119171 1.073996 2.518670 3.294238 15 H 3.481779 3.298458 2.493102 1.073996 2.128323 16 H 4.106085 3.457592 2.678507 1.073651 2.141274 6 7 8 9 10 6 C 0.000000 7 H 2.460188 0.000000 8 H 3.311726 2.452266 0.000000 9 H 2.103244 3.652818 3.136054 0.000000 10 H 1.074441 2.882314 3.997683 3.042537 0.000000 11 H 1.074198 2.409854 3.699391 2.429132 1.803685 12 H 2.326960 1.804910 3.050492 3.966013 2.096365 13 H 4.104817 4.227621 2.379498 3.776831 4.441881 14 H 3.459584 3.751173 3.049093 4.062324 3.352859 15 H 2.736441 4.451832 4.054503 3.049927 2.593067 16 H 3.390098 4.952805 3.770400 2.440156 3.770738 11 12 13 14 15 11 H 0.000000 12 H 2.882205 0.000000 13 H 4.949459 3.736171 0.000000 14 H 4.429927 2.530314 1.838640 0.000000 15 H 3.787952 3.387319 3.061944 2.288451 0.000000 16 H 4.265424 4.440924 2.689426 3.082960 1.787002 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 -0.978064 -1.229311 -0.172337 2 6 0 -1.390150 -0.042288 0.418424 3 6 0 -1.158154 1.171156 -0.192662 4 6 0 1.081048 1.244442 -0.163653 5 6 0 1.387713 0.031003 0.409564 6 6 0 1.059980 -1.172893 -0.185164 7 1 0 -1.130935 -2.165039 0.332584 8 1 0 -1.570300 -0.042575 1.479629 9 1 0 1.565102 0.020837 1.471186 10 1 0 1.087195 -1.237731 -1.257301 11 1 0 1.277913 -2.097169 0.316952 12 1 0 -1.008333 -1.295513 -1.244309 13 1 0 -1.419156 2.052644 0.361941 14 1 0 -1.184103 1.228605 -1.264806 15 1 0 1.100606 1.355175 -1.231746 16 1 0 1.267767 2.168109 0.350839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5423521 3.7555878 2.3811913 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9413839526 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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\Boat TS\opt_chair_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.706934 -0.012572 0.707102 -0.009659 Ang= -90.03 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=4724563. 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) = -231.603340558 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004900951 0.012110349 -0.016652000 2 6 0.004589280 -0.019034385 -0.001742544 3 6 -0.014188308 0.015456089 0.018753749 4 6 -0.000023657 0.008877622 -0.015556628 5 6 -0.004806167 -0.027537436 -0.003024846 6 6 0.008821849 0.013153579 0.019592043 7 1 -0.000056645 -0.000782843 0.004025663 8 1 0.000369802 0.000118048 -0.000280758 9 1 -0.000347713 -0.000204573 -0.000190825 10 1 0.000145273 0.000284329 -0.005564324 11 1 -0.000268795 -0.001011102 -0.003622158 12 1 -0.000014113 0.000594931 0.005858785 13 1 0.005191260 -0.004247037 -0.003220622 14 1 -0.001032778 -0.002852382 -0.004834586 15 1 0.001191881 0.003332018 0.004738664 16 1 -0.004472119 0.001742793 0.001720387 ------------------------------------------------------------------- Cartesian Forces: Max 0.027537436 RMS 0.008682436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017286202 RMS 0.003633805 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.01441 0.00531 0.01455 0.02413 0.02454 Eigenvalues --- 0.03734 0.04259 0.04575 0.05501 0.05677 Eigenvalues --- 0.06203 0.06365 0.06661 0.06756 0.06941 Eigenvalues --- 0.07396 0.07577 0.08202 0.08342 0.08865 Eigenvalues --- 0.09032 0.09694 0.11749 0.14984 0.15023 Eigenvalues --- 0.16002 0.19304 0.22117 0.36433 0.36434 Eigenvalues --- 0.36694 0.36701 0.36702 0.36703 0.36738 Eigenvalues --- 0.36738 0.36738 0.36739 0.43528 0.45148 Eigenvalues --- 0.46400 0.488381000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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: R7 R2 A25 A16 A10 1 0.65347 -0.58661 0.13401 -0.11716 -0.11655 D23 A1 D39 D26 D3 1 -0.11221 0.11159 -0.09548 -0.09477 0.09381 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01610 0.01610 0.00806 -0.01441 2 R2 -0.58661 -0.58661 0.00165 0.00531 3 R3 0.00181 0.00181 -0.00094 0.01455 4 R4 0.00152 0.00152 -0.00003 0.02413 5 R5 -0.02298 -0.02298 -0.00011 0.02454 6 R6 0.00001 0.00001 0.00080 0.03734 7 R7 0.65347 0.65347 -0.00210 0.04259 8 R8 -0.00157 -0.00157 0.00216 0.04575 9 R9 -0.00129 -0.00129 -0.00084 0.05501 10 R10 -0.02421 -0.02421 0.00087 0.05677 11 R11 -0.00129 -0.00129 -0.00265 0.06203 12 R12 -0.00157 -0.00157 -0.00004 0.06365 13 R13 0.03235 0.03235 -0.00051 0.06661 14 R14 0.00001 0.00001 0.00137 0.06756 15 R15 0.00152 0.00152 -0.00096 0.06941 16 R16 0.00181 0.00181 0.00084 0.07396 17 A1 0.11159 0.11159 -0.00043 0.07577 18 A2 0.05180 0.05180 -0.00127 0.08202 19 A3 -0.05647 -0.05647 -0.00100 0.08342 20 A4 -0.05407 -0.05407 0.00053 0.08865 21 A5 0.00694 0.00694 0.00523 0.09032 22 A6 -0.03749 -0.03749 0.00172 0.09694 23 A7 0.02145 0.02145 -0.00002 0.11749 24 A8 -0.00809 -0.00809 0.00001 0.14984 25 A9 -0.01189 -0.01189 -0.00046 0.15023 26 A10 -0.11655 -0.11655 -0.00236 0.16002 27 A11 0.03502 0.03502 -0.00085 0.19304 28 A12 -0.03017 -0.03017 0.00068 0.22117 29 A13 0.06251 0.06251 0.00038 0.36433 30 A14 -0.01694 -0.01694 -0.00002 0.36434 31 A15 0.02927 0.02927 -0.00087 0.36694 32 A16 -0.11716 -0.11716 0.00012 0.36701 33 A17 0.00714 0.00714 0.00000 0.36702 34 A18 0.05689 0.05689 -0.00001 0.36703 35 A19 -0.05558 -0.05558 0.00018 0.36738 36 A20 0.00907 0.00907 -0.00003 0.36738 37 A21 0.07634 0.07634 0.00002 0.36738 38 A22 -0.01725 -0.01725 -0.00005 0.36739 39 A23 0.00378 0.00378 0.00348 0.43528 40 A24 0.01583 0.01583 0.01391 0.45148 41 A25 0.13401 0.13401 0.00135 0.46400 42 A26 -0.00344 -0.00344 -0.00002 0.48838 43 A27 -0.05951 -0.05951 0.000001000.00000 44 A28 -0.04284 -0.04284 0.000001000.00000 45 A29 0.03356 0.03356 0.000001000.00000 46 A30 -0.03554 -0.03554 0.000001000.00000 47 D1 0.05225 0.05225 0.000001000.00000 48 D2 0.05051 0.05051 0.000001000.00000 49 D3 0.09381 0.09381 0.000001000.00000 50 D4 0.09207 0.09207 0.000001000.00000 51 D5 -0.00018 -0.00018 0.000001000.00000 52 D6 -0.00191 -0.00191 0.000001000.00000 53 D7 0.00356 0.00356 0.000001000.00000 54 D8 0.02439 0.02439 0.000001000.00000 55 D9 0.06837 0.06837 0.000001000.00000 56 D10 -0.07511 -0.07511 0.000001000.00000 57 D11 -0.05429 -0.05429 0.000001000.00000 58 D12 -0.01031 -0.01031 0.000001000.00000 59 D13 -0.03253 -0.03253 0.000001000.00000 60 D14 -0.01171 -0.01171 0.000001000.00000 61 D15 0.03227 0.03227 0.000001000.00000 62 D16 0.08263 0.08263 0.000001000.00000 63 D17 0.06584 0.06584 0.000001000.00000 64 D18 -0.01471 -0.01471 0.000001000.00000 65 D19 0.08512 0.08512 0.000001000.00000 66 D20 0.06833 0.06833 0.000001000.00000 67 D21 -0.01223 -0.01223 0.000001000.00000 68 D22 -0.04133 -0.04133 0.000001000.00000 69 D23 -0.11221 -0.11221 0.000001000.00000 70 D24 -0.02635 -0.02635 0.000001000.00000 71 D25 -0.02389 -0.02389 0.000001000.00000 72 D26 -0.09477 -0.09477 0.000001000.00000 73 D27 -0.00891 -0.00891 0.000001000.00000 74 D28 0.01186 0.01186 0.000001000.00000 75 D29 -0.05902 -0.05902 0.000001000.00000 76 D30 0.02684 0.02684 0.000001000.00000 77 D31 -0.05094 -0.05094 0.000001000.00000 78 D32 -0.06167 -0.06167 0.000001000.00000 79 D33 0.02756 0.02756 0.000001000.00000 80 D34 0.01683 0.01683 0.000001000.00000 81 D35 -0.06152 -0.06152 0.000001000.00000 82 D36 -0.07226 -0.07226 0.000001000.00000 83 D37 -0.05625 -0.05625 0.000001000.00000 84 D38 0.00402 0.00402 0.000001000.00000 85 D39 -0.09548 -0.09548 0.000001000.00000 86 D40 -0.04795 -0.04795 0.000001000.00000 87 D41 0.01232 0.01232 0.000001000.00000 88 D42 -0.08717 -0.08717 0.000001000.00000 RFO step: Lambda0=3.608636403D-03 Lambda=-1.71251189D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.05611032 RMS(Int)= 0.00116801 Iteration 2 RMS(Cart)= 0.00149242 RMS(Int)= 0.00037049 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00037049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62382 0.01222 0.00000 0.01056 0.01059 2.63441 R2 3.85290 -0.00354 0.00000 0.18096 0.18115 4.03405 R3 2.02994 0.00004 0.00000 -0.00048 -0.00048 2.02946 R4 2.03040 0.00020 0.00000 -0.00016 -0.00016 2.03024 R5 2.60460 -0.01229 0.00000 -0.00737 -0.00766 2.59694 R6 2.03408 -0.00041 0.00000 -0.00059 -0.00059 2.03348 R7 4.23410 0.00543 0.00000 -0.19886 -0.19904 4.03506 R8 2.02891 0.00018 0.00000 0.00071 0.00071 2.02962 R9 2.02956 -0.00100 0.00000 -0.00109 -0.00109 2.02847 R10 2.60142 -0.01498 0.00000 -0.00901 -0.00882 2.59259 R11 2.02956 0.00076 0.00000 0.00147 0.00147 2.03103 R12 2.02891 0.00028 0.00000 0.00086 0.00086 2.02976 R13 2.61198 0.01729 0.00000 0.00774 0.00778 2.61976 R14 2.03408 0.00037 0.00000 0.00056 0.00056 2.03464 R15 2.03040 0.00030 0.00000 -0.00002 -0.00002 2.03037 R16 2.02994 -0.00011 0.00000 -0.00070 -0.00070 2.02924 A1 1.85011 -0.00200 0.00000 -0.03677 -0.03687 1.81324 A2 2.09726 -0.00129 0.00000 -0.03188 -0.03199 2.06527 A3 2.05875 -0.00114 0.00000 0.01561 0.01628 2.07503 A4 1.74093 0.00340 0.00000 0.03058 0.02997 1.77090 A5 1.59439 0.00412 0.00000 0.02350 0.02351 1.61790 A6 1.99466 -0.00035 0.00000 0.01072 0.01013 2.00479 A7 2.11072 0.00222 0.00000 -0.00815 -0.00753 2.10318 A8 2.05887 -0.00076 0.00000 0.00452 0.00419 2.06306 A9 2.05501 -0.00128 0.00000 0.00444 0.00414 2.05915 A10 1.76325 -0.00015 0.00000 0.03196 0.03140 1.79466 A11 2.04079 0.00479 0.00000 0.00366 0.00392 2.04471 A12 2.07788 0.00048 0.00000 0.01538 0.01552 2.09339 A13 1.78176 -0.00281 0.00000 -0.03406 -0.03385 1.74791 A14 1.60612 -0.00270 0.00000 -0.01134 -0.01165 1.59447 A15 2.05542 -0.00269 0.00000 -0.01269 -0.01319 2.04223 A16 1.77133 0.00052 0.00000 0.03916 0.03909 1.81042 A17 1.57949 -0.00249 0.00000 -0.02742 -0.02841 1.55109 A18 1.78048 -0.00097 0.00000 -0.02154 -0.02142 1.75905 A19 2.09548 0.00058 0.00000 0.03756 0.03760 2.13307 A20 2.11771 -0.00197 0.00000 -0.00741 -0.00709 2.11062 A21 1.96568 0.00289 0.00000 -0.02697 -0.02744 1.93824 A22 2.13622 -0.00119 0.00000 0.00826 0.00759 2.14381 A23 2.04398 0.00007 0.00000 -0.00251 -0.00204 2.04194 A24 2.04342 0.00111 0.00000 -0.00792 -0.00772 2.03570 A25 1.83217 0.00065 0.00000 -0.04432 -0.04442 1.78775 A26 1.60073 0.00305 0.00000 0.03147 0.03185 1.63258 A27 1.74777 0.00215 0.00000 0.02633 0.02513 1.77289 A28 2.06679 -0.00089 0.00000 0.01288 0.01305 2.07985 A29 2.09463 -0.00210 0.00000 -0.02768 -0.02724 2.06740 A30 1.99256 0.00003 0.00000 0.01148 0.01081 2.00337 D1 1.14956 0.00003 0.00000 -0.02321 -0.02364 1.12592 D2 -1.62292 -0.00024 0.00000 -0.02669 -0.02700 -1.64992 D3 3.09982 0.00219 0.00000 -0.02861 -0.02844 3.07138 D4 0.32734 0.00192 0.00000 -0.03209 -0.03180 0.29554 D5 -0.60222 -0.00328 0.00000 -0.03563 -0.03571 -0.63794 D6 2.90848 -0.00355 0.00000 -0.03911 -0.03907 2.86941 D7 0.00699 0.00042 0.00000 0.02540 0.02474 0.03172 D8 -2.08842 0.00024 0.00000 0.00997 0.00993 -2.07849 D9 2.18898 -0.00068 0.00000 -0.01146 -0.01225 2.17673 D10 -2.18213 0.00108 0.00000 0.06186 0.06192 -2.12021 D11 2.00565 0.00090 0.00000 0.04644 0.04711 2.05276 D12 -0.00014 -0.00002 0.00000 0.02500 0.02494 0.02480 D13 2.09518 0.00025 0.00000 0.04298 0.04241 2.13759 D14 -0.00022 0.00007 0.00000 0.02755 0.02760 0.02737 D15 -2.00601 -0.00085 0.00000 0.00612 0.00542 -2.00059 D16 -1.12704 -0.00049 0.00000 -0.04815 -0.04797 -1.17501 D17 -3.04292 0.00107 0.00000 -0.02862 -0.02847 -3.07139 D18 0.59374 -0.00363 0.00000 -0.03828 -0.03810 0.55564 D19 1.64623 -0.00012 0.00000 -0.04465 -0.04460 1.60163 D20 -0.26965 0.00144 0.00000 -0.02512 -0.02509 -0.29475 D21 -2.91618 -0.00325 0.00000 -0.03478 -0.03473 -2.95091 D22 0.03555 -0.00256 0.00000 0.04636 0.04678 0.08233 D23 2.14498 -0.00250 0.00000 0.08352 0.08344 2.22842 D24 -2.16115 -0.00021 0.00000 0.04719 0.04760 -2.11355 D25 2.14571 0.00157 0.00000 0.04992 0.04987 2.19558 D26 -2.02804 0.00164 0.00000 0.08708 0.08653 -1.94151 D27 -0.05099 0.00392 0.00000 0.05075 0.05069 -0.00030 D28 -2.06111 -0.00237 0.00000 0.02838 0.02878 -2.03233 D29 0.04832 -0.00230 0.00000 0.06554 0.06544 0.11376 D30 2.02538 -0.00002 0.00000 0.02921 0.02960 2.05498 D31 1.09672 0.00046 0.00000 -0.00134 -0.00141 1.09531 D32 -1.66999 0.00025 0.00000 0.00700 0.00686 -1.66312 D33 -0.60233 0.00294 0.00000 -0.00313 -0.00350 -0.60583 D34 2.91415 0.00273 0.00000 0.00521 0.00478 2.91893 D35 3.04915 -0.00129 0.00000 -0.00301 -0.00298 3.04616 D36 0.28244 -0.00150 0.00000 0.00533 0.00529 0.28773 D37 -1.14876 -0.00002 0.00000 0.00717 0.00701 -1.14176 D38 0.60299 0.00369 0.00000 0.02303 0.02274 0.62572 D39 -3.09317 -0.00213 0.00000 0.02026 0.01960 -3.07357 D40 1.61805 -0.00003 0.00000 -0.00008 -0.00011 1.61794 D41 -2.91338 0.00368 0.00000 0.01578 0.01562 -2.89776 D42 -0.32636 -0.00213 0.00000 0.01301 0.01248 -0.31387 Item Value Threshold Converged? Maximum Force 0.017286 0.000450 NO RMS Force 0.003634 0.000300 NO Maximum Displacement 0.171048 0.001800 NO RMS Displacement 0.056039 0.001200 NO Predicted change in Energy= 2.175438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162553 1.207598 1.066068 2 6 0 -0.420047 -0.018563 1.383153 3 6 0 0.213990 -1.195358 1.064272 4 6 0 0.150879 -1.204574 -1.070038 5 6 0 -0.400078 0.011822 -1.384756 6 6 0 0.207868 1.216827 -1.068158 7 1 0 -0.392268 2.103845 1.271680 8 1 0 -1.481846 -0.047737 1.555386 9 1 0 -1.462834 0.037497 -1.555446 10 1 0 1.278909 1.290249 -1.111451 11 1 0 -0.315166 2.127825 -1.290918 12 1 0 1.229489 1.309847 1.139765 13 1 0 -0.312413 -2.107954 1.273099 14 1 0 1.286394 -1.241587 1.058187 15 1 0 1.212419 -1.372454 -1.079511 16 1 0 -0.385730 -2.117198 -1.251332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394072 0.000000 3 C 2.403507 1.374240 0.000000 4 C 3.222059 2.784013 2.135263 0.000000 5 C 2.784417 2.768149 2.798589 1.371940 0.000000 6 C 2.134727 2.815918 3.219617 2.422072 1.386315 7 H 1.073946 2.125514 3.360848 4.089534 3.381313 8 H 2.125876 1.076073 2.105727 3.301047 3.133402 9 H 3.298993 3.118640 3.345832 2.093426 1.076683 10 H 2.448401 3.289755 3.470744 2.738305 2.127926 11 H 2.574960 3.430545 4.107368 3.372073 2.119785 12 H 1.074355 2.131872 2.704254 3.516951 3.273158 13 H 3.355792 2.095054 1.074029 2.553630 3.400784 14 H 2.694734 2.124461 1.073418 2.412490 3.222296 15 H 3.516020 3.250028 2.371503 1.074775 2.146984 16 H 4.089649 3.368377 2.563489 1.074104 2.133245 6 7 8 9 10 6 C 0.000000 7 H 2.573287 0.000000 8 H 3.367082 2.428368 0.000000 9 H 2.102264 3.661768 3.112057 0.000000 10 H 1.074427 3.022264 4.064971 3.046912 0.000000 11 H 1.073827 2.563870 3.767713 2.399290 1.809645 12 H 2.434602 1.810505 3.060574 4.016421 2.251843 13 H 4.099554 4.212555 2.385740 3.731903 4.445916 14 H 3.424670 3.749053 3.055428 4.003173 3.334303 15 H 2.777342 4.493080 3.994574 3.061283 2.663725 16 H 3.391406 4.917605 3.655380 2.428034 3.794903 11 12 13 14 15 11 H 0.000000 12 H 2.993872 0.000000 13 H 4.951365 3.751879 0.000000 14 H 4.408654 2.553372 1.831109 0.000000 15 H 3.824940 3.481410 2.898421 2.142977 0.000000 16 H 4.245795 4.480057 2.525512 2.982712 1.771510 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 -1.024418 -1.242256 -0.158377 2 6 0 -1.384570 -0.026810 0.421638 3 6 0 -1.105955 1.159220 -0.214162 4 6 0 1.026672 1.242618 -0.148621 5 6 0 1.382749 0.038854 0.404897 6 6 0 1.108897 -1.177487 -0.201228 7 1 0 -1.199472 -2.144115 0.397829 8 1 0 -1.558994 -0.001752 1.483185 9 1 0 1.552943 0.020999 1.467893 10 1 0 1.156005 -1.251258 -1.272084 11 1 0 1.362506 -2.079278 0.323709 12 1 0 -1.093232 -1.348889 -1.225210 13 1 0 -1.346964 2.064948 0.310347 14 1 0 -1.100181 1.203735 -1.286641 15 1 0 1.031596 1.408846 -1.210452 16 1 0 1.175535 2.161932 0.386542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5287738 3.7776255 2.3883911 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9865885195 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:\Y3 Computational\Boat TS\opt_chair_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002966 0.000438 -0.000724 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=4724547. 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) = -231.601372677 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006880005 -0.002331701 -0.002121709 2 6 0.010628071 0.008447828 -0.001437510 3 6 -0.010300751 -0.001797383 0.006476154 4 6 0.006037147 -0.011129144 -0.002683959 5 6 -0.000889345 0.000983269 -0.002883175 6 6 -0.001269357 -0.001586295 0.005040023 7 1 0.001333730 0.001526419 -0.000258435 8 1 0.000553961 0.000468239 -0.000429321 9 1 -0.000018529 -0.000366884 -0.000198585 10 1 0.000139494 -0.000276685 0.001198727 11 1 0.000859639 0.000988841 0.000577768 12 1 -0.000101379 -0.000427978 -0.000789629 13 1 0.005084824 -0.003513403 -0.000889164 14 1 -0.000986395 -0.000748711 0.001401120 15 1 0.000897297 0.007494184 -0.002204143 16 1 -0.005088402 0.002269403 -0.000798163 ------------------------------------------------------------------- Cartesian Forces: Max 0.011129144 RMS 0.003946251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006311530 RMS 0.001815665 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00976 -0.00286 0.00740 0.02413 0.02440 Eigenvalues --- 0.03692 0.04379 0.04786 0.05473 0.05839 Eigenvalues --- 0.05946 0.06396 0.06675 0.06776 0.06859 Eigenvalues --- 0.07447 0.07695 0.08101 0.08294 0.08745 Eigenvalues --- 0.09095 0.09636 0.11741 0.14990 0.15012 Eigenvalues --- 0.15990 0.19288 0.22148 0.36433 0.36434 Eigenvalues --- 0.36694 0.36701 0.36703 0.36703 0.36738 Eigenvalues --- 0.36738 0.36739 0.36739 0.43448 0.45373 Eigenvalues --- 0.46376 0.488451000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R7 D29 A25 D14 1 0.61166 -0.56717 0.15803 -0.13071 -0.13025 A10 D23 D30 D26 D13 1 0.12762 0.11500 0.11408 0.11072 -0.10502 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01000 -0.01000 -0.00834 -0.00976 2 R2 -0.61166 0.61166 -0.00040 -0.00286 3 R3 0.00152 -0.00152 -0.00028 0.00740 4 R4 0.00125 -0.00125 -0.00003 0.02413 5 R5 -0.02902 0.02902 -0.00004 0.02440 6 R6 -0.00001 0.00001 -0.00019 0.03692 7 R7 0.56717 -0.56717 0.00017 0.04379 8 R8 -0.00167 0.00167 -0.00184 0.04786 9 R9 -0.00141 0.00141 -0.00103 0.05473 10 R10 -0.01535 0.01535 -0.00262 0.05839 11 R11 -0.00140 0.00140 0.00099 0.05946 12 R12 -0.00167 0.00167 -0.00045 0.06396 13 R13 0.03342 -0.03342 0.00064 0.06675 14 R14 0.00000 0.00000 0.00090 0.06776 15 R15 0.00126 -0.00126 -0.00053 0.06859 16 R16 0.00152 -0.00152 -0.00314 0.07447 17 A1 0.09798 -0.09798 0.00264 0.07695 18 A2 -0.06049 0.06049 -0.00112 0.08101 19 A3 0.04676 -0.04676 0.00132 0.08294 20 A4 -0.03863 0.03863 0.00052 0.08745 21 A5 0.00502 -0.00502 -0.00112 0.09095 22 A6 -0.02127 0.02127 -0.00002 0.09636 23 A7 0.03761 -0.03761 0.00138 0.11741 24 A8 -0.01409 0.01409 0.00052 0.14990 25 A9 -0.02592 0.02592 -0.00072 0.15012 26 A10 -0.12762 0.12762 -0.00254 0.15990 27 A11 0.02796 -0.02796 0.00130 0.19288 28 A12 0.06498 -0.06498 0.00076 0.22148 29 A13 0.04870 -0.04870 0.00024 0.36433 30 A14 -0.01205 0.01205 -0.00025 0.36434 31 A15 -0.04947 0.04947 -0.00037 0.36694 32 A16 -0.09715 0.09715 -0.00029 0.36701 33 A17 0.00864 -0.00864 -0.00019 0.36703 34 A18 0.03220 -0.03220 -0.00020 0.36703 35 A19 -0.05082 0.05082 0.00015 0.36738 36 A20 0.04090 -0.04090 0.00015 0.36738 37 A21 0.03978 -0.03978 -0.00004 0.36739 38 A22 -0.04009 0.04009 0.00052 0.36739 39 A23 0.01163 -0.01163 0.00122 0.43448 40 A24 0.02853 -0.02853 -0.00147 0.45373 41 A25 0.13071 -0.13071 0.00191 0.46376 42 A26 0.00865 -0.00865 0.00004 0.48845 43 A27 -0.04985 0.04985 0.000001000.00000 44 A28 -0.05215 0.05215 0.000001000.00000 45 A29 -0.04416 0.04416 0.000001000.00000 46 A30 0.04731 -0.04731 0.000001000.00000 47 D1 0.05424 -0.05424 0.000001000.00000 48 D2 0.06723 -0.06723 0.000001000.00000 49 D3 0.04403 -0.04403 0.000001000.00000 50 D4 0.05701 -0.05701 0.000001000.00000 51 D5 -0.02842 0.02842 0.000001000.00000 52 D6 -0.01544 0.01544 0.000001000.00000 53 D7 0.03462 -0.03462 0.000001000.00000 54 D8 0.05985 -0.05985 0.000001000.00000 55 D9 0.01712 -0.01712 0.000001000.00000 56 D10 0.07847 -0.07847 0.000001000.00000 57 D11 0.10370 -0.10370 0.000001000.00000 58 D12 0.06097 -0.06097 0.000001000.00000 59 D13 0.10502 -0.10502 0.000001000.00000 60 D14 0.13025 -0.13025 0.000001000.00000 61 D15 0.08752 -0.08752 0.000001000.00000 62 D16 0.07066 -0.07066 0.000001000.00000 63 D17 0.07967 -0.07967 0.000001000.00000 64 D18 -0.00190 0.00190 0.000001000.00000 65 D19 0.06008 -0.06008 0.000001000.00000 66 D20 0.06909 -0.06909 0.000001000.00000 67 D21 -0.01248 0.01248 0.000001000.00000 68 D22 -0.05154 0.05154 0.000001000.00000 69 D23 -0.11500 0.11500 0.000001000.00000 70 D24 -0.07105 0.07105 0.000001000.00000 71 D25 -0.04725 0.04725 0.000001000.00000 72 D26 -0.11072 0.11072 0.000001000.00000 73 D27 -0.06677 0.06677 0.000001000.00000 74 D28 -0.09456 0.09456 0.000001000.00000 75 D29 -0.15803 0.15803 0.000001000.00000 76 D30 -0.11408 0.11408 0.000001000.00000 77 D31 -0.04574 0.04574 0.000001000.00000 78 D32 -0.05282 0.05282 0.000001000.00000 79 D33 0.02523 -0.02523 0.000001000.00000 80 D34 0.01815 -0.01815 0.000001000.00000 81 D35 -0.05648 0.05648 0.000001000.00000 82 D36 -0.06356 0.06356 0.000001000.00000 83 D37 -0.06013 0.06013 0.000001000.00000 84 D38 0.01280 -0.01280 0.000001000.00000 85 D39 -0.06648 0.06648 0.000001000.00000 86 D40 -0.05645 0.05645 0.000001000.00000 87 D41 0.01648 -0.01648 0.000001000.00000 88 D42 -0.06280 0.06280 0.000001000.00000 RFO step: Lambda0=4.785582577D-03 Lambda=-2.92544809D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.03917219 RMS(Int)= 0.00095527 Iteration 2 RMS(Cart)= 0.00112214 RMS(Int)= 0.00042073 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00042073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63441 -0.00475 0.00000 -0.02512 -0.02520 2.60921 R2 4.03405 -0.00439 0.00000 0.19364 0.19363 4.22768 R3 2.02946 0.00054 0.00000 -0.00139 -0.00139 2.02808 R4 2.03024 -0.00020 0.00000 -0.00038 -0.00038 2.02985 R5 2.59694 0.00294 0.00000 0.02120 0.02154 2.61847 R6 2.03348 -0.00063 0.00000 0.00170 0.00170 2.03519 R7 4.03506 0.00631 0.00000 -0.19457 -0.19456 3.84050 R8 2.02962 0.00032 0.00000 -0.00031 -0.00031 2.02931 R9 2.02847 -0.00096 0.00000 0.00390 0.00390 2.03237 R10 2.59259 0.00136 0.00000 0.02658 0.02626 2.61885 R11 2.03103 -0.00026 0.00000 -0.00049 -0.00049 2.03054 R12 2.02976 0.00075 0.00000 -0.00119 -0.00119 2.02857 R13 2.61976 0.00069 0.00000 -0.02537 -0.02529 2.59447 R14 2.03464 0.00004 0.00000 -0.00086 -0.00086 2.03378 R15 2.03037 0.00007 0.00000 -0.00099 -0.00099 2.02938 R16 2.02924 0.00030 0.00000 -0.00072 -0.00072 2.02852 A1 1.81324 -0.00012 0.00000 -0.03882 -0.03901 1.77422 A2 2.06527 0.00170 0.00000 0.00962 0.00946 2.07473 A3 2.07503 -0.00085 0.00000 0.01625 0.01477 2.08979 A4 1.77090 -0.00048 0.00000 0.00116 0.00123 1.77213 A5 1.61790 -0.00032 0.00000 -0.02344 -0.02295 1.59495 A6 2.00479 -0.00044 0.00000 0.00813 0.00762 2.01241 A7 2.10318 0.00266 0.00000 0.00859 0.00788 2.11107 A8 2.06306 -0.00196 0.00000 -0.00608 -0.00581 2.05725 A9 2.05915 -0.00067 0.00000 -0.00541 -0.00502 2.05413 A10 1.79466 -0.00103 0.00000 0.04455 0.04444 1.83910 A11 2.04471 0.00502 0.00000 -0.00659 -0.00710 2.03761 A12 2.09339 -0.00259 0.00000 -0.00325 -0.00414 2.08925 A13 1.74791 -0.00035 0.00000 -0.00088 -0.00079 1.74713 A14 1.59447 0.00076 0.00000 0.01079 0.01062 1.60510 A15 2.04223 -0.00237 0.00000 -0.01680 -0.01709 2.02514 A16 1.81042 -0.00130 0.00000 0.02987 0.02934 1.83976 A17 1.55109 0.00174 0.00000 0.03098 0.03206 1.58315 A18 1.75905 0.00192 0.00000 -0.00983 -0.00946 1.74959 A19 2.13307 -0.00289 0.00000 -0.03067 -0.03158 2.10149 A20 2.11062 -0.00205 0.00000 -0.01042 -0.01063 2.09999 A21 1.93824 0.00414 0.00000 0.01687 0.01644 1.95468 A22 2.14381 -0.00119 0.00000 -0.01288 -0.01252 2.13129 A23 2.04194 0.00054 0.00000 0.00889 0.00852 2.05046 A24 2.03570 0.00052 0.00000 0.00845 0.00836 2.04406 A25 1.78775 0.00265 0.00000 -0.03231 -0.03234 1.75541 A26 1.63258 -0.00129 0.00000 -0.03349 -0.03397 1.59861 A27 1.77289 -0.00178 0.00000 0.00645 0.00726 1.78016 A28 2.07985 -0.00027 0.00000 0.00443 0.00348 2.08333 A29 2.06740 0.00041 0.00000 0.02796 0.02731 2.09470 A30 2.00337 0.00000 0.00000 -0.00123 -0.00163 2.00173 D1 1.12592 -0.00006 0.00000 -0.01800 -0.01793 1.10800 D2 -1.64992 0.00002 0.00000 -0.00796 -0.00792 -1.65784 D3 3.07138 0.00008 0.00000 -0.03823 -0.03830 3.03308 D4 0.29554 0.00016 0.00000 -0.02819 -0.02830 0.26724 D5 -0.63794 0.00071 0.00000 0.02792 0.02838 -0.60956 D6 2.86941 0.00078 0.00000 0.03796 0.03838 2.90778 D7 0.03172 0.00074 0.00000 -0.01876 -0.01800 0.01373 D8 -2.07849 0.00087 0.00000 -0.00695 -0.00709 -2.08558 D9 2.17673 0.00150 0.00000 0.00190 0.00212 2.17885 D10 -2.12021 -0.00089 0.00000 -0.01419 -0.01361 -2.13383 D11 2.05276 -0.00076 0.00000 -0.00238 -0.00271 2.05005 D12 0.02480 -0.00012 0.00000 0.00647 0.00650 0.03130 D13 2.13759 -0.00028 0.00000 -0.01691 -0.01604 2.12155 D14 0.02737 -0.00015 0.00000 -0.00511 -0.00513 0.02224 D15 -2.00059 0.00048 0.00000 0.00374 0.00408 -1.99651 D16 -1.17501 0.00113 0.00000 0.01079 0.01094 -1.16406 D17 -3.07139 0.00011 0.00000 -0.01297 -0.01282 -3.08420 D18 0.55564 0.00056 0.00000 0.05030 0.05021 0.60584 D19 1.60163 0.00079 0.00000 0.00063 0.00079 1.60242 D20 -0.29475 -0.00023 0.00000 -0.02313 -0.02297 -0.31771 D21 -2.95091 0.00022 0.00000 0.04014 0.04006 -2.91085 D22 0.08233 -0.00292 0.00000 -0.04935 -0.04963 0.03270 D23 2.22842 -0.00561 0.00000 -0.06854 -0.06815 2.16027 D24 -2.11355 -0.00096 0.00000 -0.04577 -0.04569 -2.15924 D25 2.19558 0.00202 0.00000 -0.04139 -0.04163 2.15395 D26 -1.94151 -0.00067 0.00000 -0.06057 -0.06015 -2.00166 D27 -0.00030 0.00399 0.00000 -0.03781 -0.03768 -0.03798 D28 -2.03233 -0.00028 0.00000 -0.05637 -0.05692 -2.08925 D29 0.11376 -0.00297 0.00000 -0.07555 -0.07544 0.03833 D30 2.05498 0.00169 0.00000 -0.05278 -0.05298 2.00201 D31 1.09531 -0.00098 0.00000 0.05110 0.05103 1.14634 D32 -1.66312 -0.00071 0.00000 0.03571 0.03580 -1.62733 D33 -0.60583 -0.00129 0.00000 0.00324 0.00382 -0.60200 D34 2.91893 -0.00102 0.00000 -0.01214 -0.01141 2.90752 D35 3.04616 -0.00054 0.00000 0.05558 0.05527 3.10143 D36 0.28773 -0.00027 0.00000 0.04019 0.04004 0.32777 D37 -1.14176 -0.00042 0.00000 0.01463 0.01524 -1.12652 D38 0.62572 -0.00043 0.00000 -0.04366 -0.04348 0.58225 D39 -3.07357 -0.00018 0.00000 0.01586 0.01647 -3.05710 D40 1.61794 -0.00068 0.00000 0.03008 0.03047 1.64841 D41 -2.89776 -0.00069 0.00000 -0.02821 -0.02824 -2.92600 D42 -0.31387 -0.00044 0.00000 0.03131 0.03170 -0.28217 Item Value Threshold Converged? Maximum Force 0.006312 0.000450 NO RMS Force 0.001816 0.000300 NO Maximum Displacement 0.121667 0.001800 NO RMS Displacement 0.039215 0.001200 NO Predicted change in Energy=-1.429207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174411 1.206787 1.116619 2 6 0 -0.415815 -0.011633 1.387764 3 6 0 0.194124 -1.198112 1.013291 4 6 0 0.169005 -1.198825 -1.018860 5 6 0 -0.410896 0.006808 -1.380400 6 6 0 0.190886 1.213149 -1.120501 7 1 0 -0.371427 2.105903 1.329776 8 1 0 -1.478357 -0.028542 1.562674 9 1 0 -1.473439 0.015388 -1.551266 10 1 0 1.262311 1.282709 -1.142279 11 1 0 -0.322558 2.128770 -1.344784 12 1 0 1.243966 1.300028 1.150704 13 1 0 -0.349228 -2.103519 1.208716 14 1 0 1.266470 -1.276717 1.036950 15 1 0 1.236517 -1.318419 -1.045284 16 1 0 -0.343850 -2.123689 -1.203120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380737 0.000000 3 C 2.407198 1.385636 0.000000 4 C 3.216716 2.746502 2.032306 0.000000 5 C 2.831543 2.768229 2.747296 1.385838 0.000000 6 C 2.237190 2.856496 3.219822 2.414213 1.372934 7 H 1.073213 2.118795 3.366976 4.090157 3.428238 8 H 2.111077 1.076975 2.113506 3.278365 3.130879 9 H 3.354467 3.123651 3.290942 2.110780 1.076228 10 H 2.508368 3.300386 3.455717 2.714509 2.117604 11 H 2.674983 3.472296 4.110428 3.379460 2.124099 12 H 1.074152 2.128738 2.713255 3.479484 3.288992 13 H 3.352731 2.100591 1.073864 2.459498 3.340779 14 H 2.714172 2.133915 1.075484 2.331705 3.210073 15 H 3.489779 3.218325 2.310582 1.074516 2.140677 16 H 4.091681 3.343447 2.461419 1.073474 2.138911 6 7 8 9 10 6 C 0.000000 7 H 2.667783 0.000000 8 H 3.395232 2.415656 0.000000 9 H 2.095272 3.726270 3.114254 0.000000 10 H 1.073901 3.075355 4.067851 3.042646 0.000000 11 H 1.073448 2.675104 3.800418 2.415273 1.807937 12 H 2.504974 1.814110 3.057100 4.041686 2.293122 13 H 4.088675 4.211222 2.388671 3.656654 4.426147 14 H 3.465676 3.769692 3.060785 3.984407 3.361505 15 H 2.740043 4.466808 3.979418 3.062503 2.603064 16 H 3.380422 4.930089 3.650529 2.443937 3.766564 11 12 13 14 15 11 H 0.000000 12 H 3.060762 0.000000 13 H 4.943010 3.758426 0.000000 14 H 4.449158 2.579353 1.823070 0.000000 15 H 3.795198 3.417408 2.865569 2.082866 0.000000 16 H 4.254872 4.447863 2.411926 2.885897 1.780712 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 -1.079901 -1.237921 -0.173456 2 6 0 -1.388657 -0.027458 0.414663 3 6 0 -1.048588 1.168968 -0.195997 4 6 0 0.982572 1.230565 -0.166650 5 6 0 1.378821 0.036999 0.415527 6 6 0 1.156437 -1.177307 -0.185268 7 1 0 -1.267196 -2.142360 0.373075 8 1 0 -1.566245 -0.014517 1.476816 9 1 0 1.547618 0.034816 1.478433 10 1 0 1.182557 -1.247473 -1.256556 11 1 0 1.406947 -2.085183 0.329800 12 1 0 -1.108913 -1.333427 -1.242960 13 1 0 -1.272187 2.068770 0.345801 14 1 0 -1.072319 1.245540 -1.268488 15 1 0 1.007664 1.349613 -1.234256 16 1 0 1.137969 2.161149 0.345416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5408397 3.7731509 2.3900765 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1332524057 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= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\Boat TS\opt_chair_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000205 0.001102 0.002105 Ang= -0.27 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=4724577. 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) = -231.603342016 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010588524 -0.013001754 0.019101477 2 6 0.007721999 0.029553873 -0.000991850 3 6 -0.002354800 -0.013709535 -0.016063357 4 6 0.007708365 -0.016762566 0.019566692 5 6 -0.000121404 0.021029737 -0.003952816 6 6 -0.003169672 -0.010033546 -0.015647895 7 1 0.000832388 0.001854548 -0.001924563 8 1 0.000966521 0.000118133 -0.000423417 9 1 -0.000121540 -0.000892737 -0.000150450 10 1 0.000395197 -0.000269867 0.004890480 11 1 -0.001045116 0.000245404 0.002470461 12 1 -0.000287088 -0.000602274 -0.004961178 13 1 0.004808631 -0.003429839 0.002516533 14 1 -0.001983776 -0.000024215 0.006841541 15 1 0.000557639 0.004697416 -0.007613168 16 1 -0.003318820 0.001227222 -0.003658491 ------------------------------------------------------------------- Cartesian Forces: Max 0.029553873 RMS 0.008935867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016378033 RMS 0.003685816 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01672 0.00303 0.00873 0.02413 0.02446 Eigenvalues --- 0.03716 0.04176 0.04448 0.05366 0.05833 Eigenvalues --- 0.05989 0.06366 0.06743 0.06822 0.06917 Eigenvalues --- 0.07184 0.07822 0.07992 0.08137 0.08745 Eigenvalues --- 0.09053 0.09642 0.11808 0.14955 0.15043 Eigenvalues --- 0.15999 0.19275 0.22126 0.36434 0.36435 Eigenvalues --- 0.36696 0.36701 0.36703 0.36703 0.36737 Eigenvalues --- 0.36738 0.36739 0.36741 0.43506 0.44927 Eigenvalues --- 0.46383 0.488261000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R7 A25 D23 A16 1 0.62370 -0.59030 -0.13559 0.12772 0.11768 A10 D11 D26 A21 A28 1 0.11469 -0.11411 0.11399 -0.11143 0.11115 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01453 -0.01453 0.00592 -0.01672 2 R2 -0.62370 0.62370 -0.00351 0.00303 3 R3 0.00159 -0.00159 0.00268 0.00873 4 R4 0.00132 -0.00132 0.00004 0.02413 5 R5 -0.02273 0.02273 0.00043 0.02446 6 R6 0.00000 0.00000 0.00100 0.03716 7 R7 0.59030 -0.59030 -0.00540 0.04176 8 R8 -0.00171 0.00171 0.00089 0.04448 9 R9 -0.00142 0.00142 -0.00303 0.05366 10 R10 -0.02352 0.02352 -0.00073 0.05833 11 R11 -0.00143 0.00143 0.00316 0.05989 12 R12 -0.00172 0.00172 -0.00088 0.06366 13 R13 0.03260 -0.03260 -0.00006 0.06743 14 R14 -0.00001 0.00001 0.00179 0.06822 15 R15 0.00132 -0.00132 -0.00233 0.06917 16 R16 0.00159 -0.00159 0.00163 0.07184 17 A1 0.10101 -0.10101 0.00155 0.07822 18 A2 -0.05359 0.05359 -0.00103 0.07992 19 A3 -0.03085 0.03085 -0.00303 0.08137 20 A4 -0.04325 0.04325 -0.00120 0.08745 21 A5 0.02338 -0.02338 0.00082 0.09053 22 A6 0.04583 -0.04583 -0.00098 0.09642 23 A7 0.02447 -0.02447 0.00179 0.11808 24 A8 -0.00984 0.00984 0.00062 0.14955 25 A9 -0.01558 0.01558 -0.00053 0.15043 26 A10 -0.11469 0.11469 -0.00266 0.15999 27 A11 0.02988 -0.02988 0.00070 0.19275 28 A12 -0.01684 0.01684 0.00167 0.22126 29 A13 0.05575 -0.05575 0.00016 0.36434 30 A14 -0.01179 0.01179 -0.00048 0.36435 31 A15 0.02688 -0.02688 0.00052 0.36696 32 A16 -0.11768 0.11768 -0.00027 0.36701 33 A17 0.02123 -0.02123 -0.00008 0.36703 34 A18 0.05305 -0.05305 -0.00063 0.36703 35 A19 -0.04630 0.04630 0.00013 0.36737 36 A20 -0.03079 0.03079 0.00011 0.36738 37 A21 0.11143 -0.11143 0.00001 0.36739 38 A22 -0.01684 0.01684 0.00091 0.36741 39 A23 0.00105 -0.00105 0.00338 0.43506 40 A24 0.01596 -0.01596 0.01255 0.44927 41 A25 0.13559 -0.13559 0.00258 0.46383 42 A26 0.00409 -0.00409 0.00058 0.48826 43 A27 -0.05389 0.05389 0.000001000.00000 44 A28 -0.11115 0.11115 0.000001000.00000 45 A29 0.01603 -0.01603 0.000001000.00000 46 A30 0.04926 -0.04926 0.000001000.00000 47 D1 0.06672 -0.06672 0.000001000.00000 48 D2 0.07313 -0.07313 0.000001000.00000 49 D3 0.05841 -0.05841 0.000001000.00000 50 D4 0.06482 -0.06482 0.000001000.00000 51 D5 -0.01344 0.01344 0.000001000.00000 52 D6 -0.00703 0.00703 0.000001000.00000 53 D7 -0.01651 0.01651 0.000001000.00000 54 D8 0.07754 -0.07754 0.000001000.00000 55 D9 0.03290 -0.03290 0.000001000.00000 56 D10 0.02006 -0.02006 0.000001000.00000 57 D11 0.11411 -0.11411 0.000001000.00000 58 D12 0.06948 -0.06948 0.000001000.00000 59 D13 -0.02716 0.02716 0.000001000.00000 60 D14 0.06689 -0.06689 0.000001000.00000 61 D15 0.02226 -0.02226 0.000001000.00000 62 D16 0.08506 -0.08506 0.000001000.00000 63 D17 0.07599 -0.07599 0.000001000.00000 64 D18 -0.00906 0.00906 0.000001000.00000 65 D19 0.07983 -0.07983 0.000001000.00000 66 D20 0.07076 -0.07076 0.000001000.00000 67 D21 -0.01429 0.01429 0.000001000.00000 68 D22 -0.06408 0.06408 0.000001000.00000 69 D23 -0.12772 0.12772 0.000001000.00000 70 D24 -0.00511 0.00511 0.000001000.00000 71 D25 -0.05035 0.05035 0.000001000.00000 72 D26 -0.11399 0.11399 0.000001000.00000 73 D27 0.00862 -0.00862 0.000001000.00000 74 D28 -0.01821 0.01821 0.000001000.00000 75 D29 -0.08185 0.08185 0.000001000.00000 76 D30 0.04076 -0.04076 0.000001000.00000 77 D31 -0.04258 0.04258 0.000001000.00000 78 D32 -0.04663 0.04663 0.000001000.00000 79 D33 0.02530 -0.02530 0.000001000.00000 80 D34 0.02125 -0.02125 0.000001000.00000 81 D35 -0.07870 0.07870 0.000001000.00000 82 D36 -0.08275 0.08275 0.000001000.00000 83 D37 -0.04491 0.04491 0.000001000.00000 84 D38 0.01081 -0.01081 0.000001000.00000 85 D39 -0.07864 0.07864 0.000001000.00000 86 D40 -0.04380 0.04380 0.000001000.00000 87 D41 0.01192 -0.01192 0.000001000.00000 88 D42 -0.07753 0.07753 0.000001000.00000 RFO step: Lambda0=1.884402435D-03 Lambda=-4.11847575D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.07050051 RMS(Int)= 0.00328911 Iteration 2 RMS(Cart)= 0.00327699 RMS(Int)= 0.00083498 Iteration 3 RMS(Cart)= 0.00000850 RMS(Int)= 0.00083491 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60921 -0.01625 0.00000 -0.04416 -0.04432 2.56490 R2 4.22768 0.00635 0.00000 -0.10525 -0.10473 4.12295 R3 2.02808 0.00075 0.00000 -0.00051 -0.00051 2.02757 R4 2.02985 -0.00050 0.00000 -0.00028 -0.00028 2.02957 R5 2.61847 0.01638 0.00000 0.03428 0.03379 2.65226 R6 2.03519 -0.00102 0.00000 0.00142 0.00142 2.03660 R7 3.84050 -0.00226 0.00000 0.11402 0.11350 3.95400 R8 2.02931 0.00092 0.00000 -0.00010 -0.00010 2.02921 R9 2.03237 -0.00183 0.00000 0.00237 0.00237 2.03474 R10 2.61885 0.01281 0.00000 0.04047 0.04070 2.65956 R11 2.03054 0.00022 0.00000 -0.00011 -0.00011 2.03043 R12 2.02857 0.00116 0.00000 -0.00183 -0.00183 2.02674 R13 2.59447 -0.01045 0.00000 -0.02945 -0.02907 2.56540 R14 2.03378 0.00014 0.00000 -0.00086 -0.00086 2.03291 R15 2.02938 0.00028 0.00000 0.00004 0.00004 2.02941 R16 2.02852 0.00019 0.00000 -0.00034 -0.00034 2.02819 A1 1.77422 -0.00078 0.00000 0.00634 0.00559 1.77982 A2 2.07473 0.00194 0.00000 -0.02614 -0.02689 2.04784 A3 2.08979 0.00025 0.00000 0.01913 0.01924 2.10904 A4 1.77213 -0.00111 0.00000 -0.02683 -0.02641 1.74572 A5 1.59495 -0.00258 0.00000 -0.03936 -0.03942 1.55553 A6 2.01241 -0.00012 0.00000 0.03732 0.03628 2.04869 A7 2.11107 0.00314 0.00000 0.03957 0.03976 2.15083 A8 2.05725 -0.00190 0.00000 -0.01642 -0.01653 2.04072 A9 2.05413 -0.00106 0.00000 -0.02745 -0.02764 2.02650 A10 1.83910 -0.00136 0.00000 -0.02117 -0.02377 1.81533 A11 2.03761 0.00355 0.00000 0.00415 0.00414 2.04175 A12 2.08925 -0.00392 0.00000 -0.01757 -0.01702 2.07223 A13 1.74713 0.00139 0.00000 0.04890 0.05001 1.79714 A14 1.60510 0.00465 0.00000 0.03669 0.03721 1.64231 A15 2.02514 -0.00230 0.00000 -0.02106 -0.02301 2.00214 A16 1.83976 -0.00015 0.00000 -0.03113 -0.03274 1.80702 A17 1.58315 0.00469 0.00000 0.09020 0.09019 1.67334 A18 1.74959 0.00272 0.00000 0.02203 0.02163 1.77122 A19 2.10149 -0.00373 0.00000 -0.09286 -0.09298 2.00851 A20 2.09999 -0.00226 0.00000 -0.03519 -0.03506 2.06493 A21 1.95468 0.00248 0.00000 0.09386 0.08999 2.04467 A22 2.13129 -0.00031 0.00000 -0.03847 -0.03999 2.09130 A23 2.05046 -0.00025 0.00000 0.01394 0.01458 2.06504 A24 2.04406 0.00048 0.00000 0.03298 0.03364 2.07770 A25 1.75541 0.00094 0.00000 0.03942 0.03898 1.79439 A26 1.59861 -0.00282 0.00000 -0.06213 -0.06221 1.53640 A27 1.78016 -0.00212 0.00000 -0.02280 -0.02419 1.75597 A28 2.08333 0.00095 0.00000 -0.06896 -0.06859 2.01474 A29 2.09470 0.00020 0.00000 0.04820 0.04862 2.14332 A30 2.00173 0.00071 0.00000 0.03798 0.03693 2.03866 D1 1.10800 0.00000 0.00000 0.01775 0.01677 1.12477 D2 -1.65784 -0.00028 0.00000 0.03679 0.03634 -1.62150 D3 3.03308 -0.00105 0.00000 -0.02181 -0.02243 3.01065 D4 0.26724 -0.00133 0.00000 -0.00277 -0.00285 0.26438 D5 -0.60956 0.00346 0.00000 0.05507 0.05485 -0.55471 D6 2.90778 0.00319 0.00000 0.07411 0.07442 2.98221 D7 0.01373 0.00084 0.00000 -0.02193 -0.02278 -0.00906 D8 -2.08558 0.00039 0.00000 0.05778 0.05802 -2.02757 D9 2.17885 0.00064 0.00000 0.03713 0.03623 2.21508 D10 -2.13383 -0.00055 0.00000 0.01431 0.01398 -2.11985 D11 2.05005 -0.00101 0.00000 0.09401 0.09478 2.14483 D12 0.03130 -0.00076 0.00000 0.07336 0.07299 0.10429 D13 2.12155 0.00033 0.00000 -0.01124 -0.01196 2.10959 D14 0.02224 -0.00013 0.00000 0.06846 0.06884 0.09108 D15 -1.99651 0.00013 0.00000 0.04781 0.04705 -1.94946 D16 -1.16406 0.00019 0.00000 0.07420 0.07478 -1.08929 D17 -3.08420 -0.00232 0.00000 0.02619 0.02717 -3.05703 D18 0.60584 0.00343 0.00000 0.09842 0.09827 0.70411 D19 1.60242 0.00028 0.00000 0.05745 0.05750 1.65993 D20 -0.31771 -0.00223 0.00000 0.00944 0.00990 -0.30782 D21 -2.91085 0.00353 0.00000 0.08167 0.08099 -2.82986 D22 0.03270 -0.00221 0.00000 -0.12660 -0.12580 -0.09310 D23 2.16027 -0.00461 0.00000 -0.20027 -0.20114 1.95913 D24 -2.15924 -0.00089 0.00000 -0.08448 -0.08305 -2.24229 D25 2.15395 0.00179 0.00000 -0.10890 -0.10896 2.04499 D26 -2.00166 -0.00061 0.00000 -0.18257 -0.18430 -2.18596 D27 -0.03798 0.00311 0.00000 -0.06678 -0.06622 -0.10420 D28 -2.08925 0.00062 0.00000 -0.11620 -0.11516 -2.20441 D29 0.03833 -0.00178 0.00000 -0.18987 -0.19050 -0.15217 D30 2.00201 0.00194 0.00000 -0.07408 -0.07241 1.92959 D31 1.14634 -0.00046 0.00000 0.05833 0.05786 1.20419 D32 -1.62733 -0.00029 0.00000 0.02486 0.02453 -1.60280 D33 -0.60200 -0.00465 0.00000 0.00400 0.00446 -0.59755 D34 2.90752 -0.00448 0.00000 -0.02946 -0.02887 2.87865 D35 3.10143 0.00170 0.00000 0.04452 0.04426 -3.13750 D36 0.32777 0.00187 0.00000 0.01106 0.01093 0.33870 D37 -1.12652 -0.00036 0.00000 -0.01699 -0.01636 -1.14288 D38 0.58225 -0.00286 0.00000 -0.08516 -0.08517 0.49708 D39 -3.05710 0.00151 0.00000 -0.03620 -0.03688 -3.09398 D40 1.64841 -0.00067 0.00000 0.01264 0.01328 1.66169 D41 -2.92600 -0.00317 0.00000 -0.05552 -0.05554 -2.98154 D42 -0.28217 0.00120 0.00000 -0.00656 -0.00724 -0.28941 Item Value Threshold Converged? Maximum Force 0.016378 0.000450 NO RMS Force 0.003686 0.000300 NO Maximum Displacement 0.288765 0.001800 NO RMS Displacement 0.070799 0.001200 NO Predicted change in Energy= 1.679171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198534 1.205544 1.089990 2 6 0 -0.388760 0.019258 1.390046 3 6 0 0.166882 -1.222871 1.046187 4 6 0 0.216178 -1.194190 -1.045401 5 6 0 -0.440370 0.006535 -1.373899 6 6 0 0.147913 1.196885 -1.091176 7 1 0 -0.364452 2.097575 1.286294 8 1 0 -1.452344 0.031353 1.563627 9 1 0 -1.501501 -0.023245 -1.548257 10 1 0 1.221740 1.189366 -1.079131 11 1 0 -0.327417 2.140139 -1.281549 12 1 0 1.267954 1.295513 1.048414 13 1 0 -0.420399 -2.095704 1.261449 14 1 0 1.230177 -1.359774 1.146338 15 1 0 1.286936 -1.165611 -1.129795 16 1 0 -0.268950 -2.120689 -1.283138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357285 0.000000 3 C 2.429016 1.403518 0.000000 4 C 3.212309 2.787438 2.092365 0.000000 5 C 2.813640 2.764456 2.781548 1.407376 0.000000 6 C 2.181771 2.798444 3.228606 2.392487 1.357550 7 H 1.072943 2.081046 3.371250 4.075493 3.384499 8 H 2.080494 1.077724 2.112514 3.330608 3.107050 9 H 3.370518 3.142232 3.309644 2.138784 1.075772 10 H 2.398395 3.171702 3.383576 2.587205 2.061210 11 H 2.602746 3.411644 4.119772 3.386592 2.138586 12 H 1.074003 2.119018 2.748567 3.418905 3.232249 13 H 3.363140 2.119104 1.073813 2.557247 3.371181 14 H 2.765559 2.140579 1.076740 2.420605 3.317999 15 H 3.425558 3.249842 2.447999 1.074459 2.101690 16 H 4.112677 3.426317 2.534124 1.072506 2.136049 6 7 8 9 10 6 C 0.000000 7 H 2.593477 0.000000 8 H 3.311686 2.351530 0.000000 9 H 2.101954 3.718257 3.112751 0.000000 10 H 1.073920 2.989328 3.933940 3.017705 0.000000 11 H 1.073270 2.568463 3.715839 2.475851 1.828887 12 H 2.417036 1.834295 3.043611 4.018918 2.130692 13 H 4.086437 4.193725 2.383400 3.654903 4.355068 14 H 3.565707 3.809946 3.050456 4.063153 3.383917 15 H 2.623024 4.383258 4.023792 3.042284 2.356424 16 H 3.349168 4.940127 3.759758 2.447191 3.635965 11 12 13 14 15 11 H 0.000000 12 H 2.947427 0.000000 13 H 4.941442 3.794242 0.000000 14 H 4.535429 2.657361 1.810868 0.000000 15 H 3.682003 3.286653 3.081901 2.285104 0.000000 16 H 4.261230 4.412329 2.549213 2.954442 1.832067 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 -1.075884 -1.214144 -0.204611 2 6 0 -1.386557 -0.036951 0.395323 3 6 0 -1.058325 1.214183 -0.149461 4 6 0 1.033248 1.208765 -0.206796 5 6 0 1.377264 0.005376 0.436799 6 6 0 1.105237 -1.182219 -0.162002 7 1 0 -1.260343 -2.113680 0.350382 8 1 0 -1.555936 -0.061255 1.459376 9 1 0 1.555337 0.026756 1.497515 10 1 0 1.089012 -1.164413 -1.235652 11 1 0 1.307650 -2.127911 0.303405 12 1 0 -1.037416 -1.293274 -1.275003 13 1 0 -1.280806 2.078880 0.447091 14 1 0 -1.164013 1.360297 -1.210993 15 1 0 1.113860 1.191498 -1.278087 16 1 0 1.262763 2.133048 0.286451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5518413 3.7726288 2.3945477 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2384682570 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= 7.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\Boat TS\opt_chair_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.004571 -0.000546 0.008850 Ang= -1.14 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=4724547. 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) = -231.602241477 A.U. after 12 cycles NFock= 12 Conv=0.82D-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 -0.002970144 0.000877632 0.017230895 2 6 -0.002052380 -0.004377049 0.000154032 3 6 0.002313849 0.001057592 -0.017249653 4 6 -0.008256924 0.007910290 0.017624247 5 6 -0.003550949 -0.002454361 -0.003160030 6 6 0.006315767 -0.002680180 -0.016269710 7 1 0.004826865 0.004124853 -0.000960934 8 1 0.000638502 0.000254034 0.000440671 9 1 -0.000143598 -0.000652974 0.000204289 10 1 0.000288631 0.007405289 0.000502133 11 1 -0.000525515 -0.001279537 0.000943561 12 1 -0.001737894 0.001097506 0.000359059 13 1 0.001990127 -0.002300340 -0.000055620 14 1 -0.001148482 -0.000072399 0.000437876 15 1 0.000663567 -0.006497366 0.000648761 16 1 0.003348575 -0.002412992 -0.000849577 ------------------------------------------------------------------- Cartesian Forces: Max 0.017624247 RMS 0.005759050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014363100 RMS 0.002817386 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06998 0.00665 0.01378 0.02408 0.02471 Eigenvalues --- 0.03775 0.04465 0.04863 0.05638 0.05829 Eigenvalues --- 0.06348 0.06364 0.06797 0.06968 0.07301 Eigenvalues --- 0.07351 0.07875 0.08235 0.08412 0.08843 Eigenvalues --- 0.09099 0.09663 0.11816 0.14968 0.15109 Eigenvalues --- 0.15961 0.19279 0.22178 0.36434 0.36435 Eigenvalues --- 0.36696 0.36701 0.36703 0.36706 0.36737 Eigenvalues --- 0.36738 0.36739 0.36743 0.43605 0.46208 Eigenvalues --- 0.46623 0.488501000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R7 R5 R10 R1 1 0.58461 -0.54742 0.13951 0.13311 -0.12398 R13 D18 D21 A17 D35 1 -0.12195 0.12072 0.11882 0.11680 0.10850 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04272 -0.12398 0.01773 -0.06998 2 R2 -0.53539 0.58461 0.00053 0.00665 3 R3 0.00166 0.00064 0.00580 0.01378 4 R4 0.00138 -0.00681 0.00011 0.02408 5 R5 -0.02699 0.13951 -0.00150 0.02471 6 R6 -0.00002 -0.00137 -0.00197 0.03775 7 R7 0.59538 -0.54742 -0.00164 0.04465 8 R8 -0.00142 0.00595 0.00323 0.04863 9 R9 -0.00122 -0.00146 0.00027 0.05638 10 R10 -0.01259 0.13311 0.00551 0.05829 11 R11 -0.00117 0.00292 0.00450 0.06348 12 R12 -0.00140 0.00337 -0.00174 0.06364 13 R13 0.00232 -0.12195 -0.00207 0.06797 14 R14 0.00002 -0.00085 0.00020 0.06968 15 R15 0.00139 -0.00031 0.00352 0.07301 16 R16 0.00165 -0.00407 0.00006 0.07351 17 A1 0.14002 -0.10573 0.00369 0.07875 18 A2 -0.04255 0.02183 -0.00232 0.08235 19 A3 -0.03570 0.03661 -0.00899 0.08412 20 A4 -0.03625 0.00705 0.00158 0.08843 21 A5 -0.01477 -0.08451 0.00230 0.09099 22 A6 0.04133 0.01893 0.00078 0.09663 23 A7 -0.02824 0.01262 -0.00150 0.11816 24 A8 0.02963 -0.00172 0.00109 0.14968 25 A9 0.00110 -0.01130 -0.00129 0.15109 26 A10 -0.10489 0.09832 -0.00361 0.15961 27 A11 0.13909 -0.03692 -0.00018 0.19279 28 A12 -0.04910 -0.05303 0.00117 0.22178 29 A13 0.01841 0.00707 0.00027 0.36434 30 A14 0.00067 0.09969 -0.00047 0.36435 31 A15 -0.04396 -0.03365 0.00040 0.36696 32 A16 -0.09990 0.09346 0.00034 0.36701 33 A17 -0.04099 0.11680 0.00011 0.36703 34 A18 0.05216 -0.00234 -0.00177 0.36706 35 A19 -0.00112 -0.05881 0.00028 0.36737 36 A20 0.09150 -0.04124 -0.00014 0.36738 37 A21 -0.04248 -0.02172 -0.00094 0.36739 38 A22 0.03923 0.00159 0.00149 0.36743 39 A23 -0.01891 -0.01023 -0.00146 0.43605 40 A24 -0.01979 0.01052 0.00669 0.46208 41 A25 0.08921 -0.10069 -0.00574 0.46623 42 A26 0.02302 -0.09482 0.00678 0.48850 43 A27 -0.04317 0.01022 0.000001000.00000 44 A28 -0.12177 0.03576 0.000001000.00000 45 A29 0.04995 0.02893 0.000001000.00000 46 A30 0.03752 0.01507 0.000001000.00000 47 D1 0.04325 -0.05489 0.000001000.00000 48 D2 0.03494 -0.05102 0.000001000.00000 49 D3 0.06919 -0.10272 0.000001000.00000 50 D4 0.06087 -0.09885 0.000001000.00000 51 D5 -0.01645 0.10206 0.000001000.00000 52 D6 -0.02477 0.10593 0.000001000.00000 53 D7 -0.00425 0.01117 0.000001000.00000 54 D8 0.10916 0.00391 0.000001000.00000 55 D9 0.06894 0.00623 0.000001000.00000 56 D10 0.00765 0.02044 0.000001000.00000 57 D11 0.12107 0.01318 0.000001000.00000 58 D12 0.08084 0.01550 0.000001000.00000 59 D13 -0.02888 0.01681 0.000001000.00000 60 D14 0.08454 0.00955 0.000001000.00000 61 D15 0.04431 0.01188 0.000001000.00000 62 D16 0.04113 -0.03977 0.000001000.00000 63 D17 0.02019 -0.09511 0.000001000.00000 64 D18 -0.04160 0.12072 0.000001000.00000 65 D19 0.05539 -0.04168 0.000001000.00000 66 D20 0.03445 -0.09702 0.000001000.00000 67 D21 -0.02734 0.11882 0.000001000.00000 68 D22 0.07845 -0.01743 0.000001000.00000 69 D23 0.03977 -0.01897 0.000001000.00000 70 D24 -0.00450 -0.00830 0.000001000.00000 71 D25 0.19672 -0.01308 0.000001000.00000 72 D26 0.15804 -0.01462 0.000001000.00000 73 D27 0.11377 -0.00395 0.000001000.00000 74 D28 0.15459 -0.01763 0.000001000.00000 75 D29 0.11591 -0.01917 0.000001000.00000 76 D30 0.07164 -0.00849 0.000001000.00000 77 D31 -0.09559 0.06791 0.000001000.00000 78 D32 -0.09334 0.05972 0.000001000.00000 79 D33 0.00607 -0.09684 0.000001000.00000 80 D34 0.00832 -0.10503 0.000001000.00000 81 D35 -0.05581 0.10850 0.000001000.00000 82 D36 -0.05356 0.10031 0.000001000.00000 83 D37 -0.04258 0.04017 0.000001000.00000 84 D38 -0.00423 -0.10796 0.000001000.00000 85 D39 -0.08197 0.09147 0.000001000.00000 86 D40 -0.04457 0.04444 0.000001000.00000 87 D41 -0.00622 -0.10369 0.000001000.00000 88 D42 -0.08396 0.09575 0.000001000.00000 RFO step: Lambda0=4.237125702D-03 Lambda=-4.90681932D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03815362 RMS(Int)= 0.00164546 Iteration 2 RMS(Cart)= 0.00156735 RMS(Int)= 0.00066768 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00066768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56490 0.00483 0.00000 0.04312 0.04290 2.60779 R2 4.12295 0.01436 0.00000 -0.08106 -0.08086 4.04209 R3 2.02757 0.00072 0.00000 0.00153 0.00153 2.02910 R4 2.02957 -0.00165 0.00000 0.00004 0.00004 2.02961 R5 2.65226 0.00242 0.00000 -0.03955 -0.03925 2.61302 R6 2.03660 -0.00056 0.00000 -0.00188 -0.00188 2.03472 R7 3.95400 -0.01408 0.00000 0.08441 0.08421 4.03821 R8 2.02921 0.00077 0.00000 -0.00005 -0.00005 2.02917 R9 2.03474 -0.00108 0.00000 -0.00344 -0.00344 2.03130 R10 2.65956 0.00054 0.00000 -0.04437 -0.04478 2.61477 R11 2.03043 0.00044 0.00000 -0.00045 -0.00045 2.02998 R12 2.02674 0.00076 0.00000 0.00191 0.00191 2.02865 R13 2.56540 0.00562 0.00000 0.04317 0.04348 2.60888 R14 2.03291 0.00013 0.00000 0.00082 0.00082 2.03374 R15 2.02941 0.00024 0.00000 0.00046 0.00046 2.02987 R16 2.02819 -0.00106 0.00000 0.00067 0.00067 2.02886 A1 1.77982 -0.00339 0.00000 0.02211 0.02165 1.80147 A2 2.04784 0.00315 0.00000 0.03561 0.03488 2.08272 A3 2.10904 0.00016 0.00000 -0.02660 -0.02799 2.08105 A4 1.74572 0.00164 0.00000 0.01576 0.01478 1.76050 A5 1.55553 -0.00017 0.00000 0.03735 0.03800 1.59353 A6 2.04869 -0.00262 0.00000 -0.04283 -0.04376 2.00493 A7 2.15083 0.00142 0.00000 -0.01917 -0.01958 2.13125 A8 2.04072 -0.00031 0.00000 0.00597 0.00604 2.04676 A9 2.02650 -0.00105 0.00000 0.01734 0.01762 2.04412 A10 1.81533 0.00224 0.00000 -0.01019 -0.01036 1.80497 A11 2.04175 0.00032 0.00000 0.03733 0.03642 2.07817 A12 2.07223 0.00010 0.00000 0.01135 0.01033 2.08257 A13 1.79714 -0.00225 0.00000 -0.03035 -0.02965 1.76749 A14 1.64231 0.00057 0.00000 -0.04616 -0.04625 1.59606 A15 2.00214 -0.00083 0.00000 0.00132 -0.00072 2.00142 A16 1.80702 0.00376 0.00000 -0.00306 -0.00400 1.80302 A17 1.67334 -0.00200 0.00000 -0.07366 -0.07224 1.60109 A18 1.77122 -0.00154 0.00000 -0.00956 -0.00928 1.76194 A19 2.00851 0.00175 0.00000 0.05685 0.05552 2.06404 A20 2.06493 0.00093 0.00000 0.02727 0.02690 2.09183 A21 2.04467 -0.00292 0.00000 -0.03497 -0.03764 2.00703 A22 2.09130 0.00027 0.00000 0.02277 0.02266 2.11396 A23 2.06504 -0.00124 0.00000 -0.01047 -0.01077 2.05427 A24 2.07770 0.00081 0.00000 -0.01993 -0.01978 2.05792 A25 1.79439 -0.00242 0.00000 0.01180 0.01179 1.80618 A26 1.53640 -0.00077 0.00000 0.05153 0.04952 1.58592 A27 1.75597 0.00149 0.00000 0.00810 0.00846 1.76443 A28 2.01474 0.00411 0.00000 0.05095 0.05008 2.06482 A29 2.14332 -0.00108 0.00000 -0.04454 -0.04508 2.09824 A30 2.03866 -0.00221 0.00000 -0.03422 -0.03479 2.00388 D1 1.12477 -0.00245 0.00000 0.00568 0.00530 1.13007 D2 -1.62150 -0.00237 0.00000 -0.01058 -0.01091 -1.63241 D3 3.01065 -0.00134 0.00000 0.05195 0.05221 3.06286 D4 0.26438 -0.00126 0.00000 0.03569 0.03600 0.30038 D5 -0.55471 -0.00018 0.00000 -0.04543 -0.04489 -0.59960 D6 2.98221 -0.00010 0.00000 -0.06169 -0.06110 2.92111 D7 -0.00906 0.00197 0.00000 0.00402 0.00464 -0.00442 D8 -2.02757 -0.00190 0.00000 -0.06134 -0.06123 -2.08880 D9 2.21508 0.00042 0.00000 -0.03685 -0.03673 2.17835 D10 -2.11985 -0.00087 0.00000 -0.04720 -0.04670 -2.16655 D11 2.14483 -0.00474 0.00000 -0.11257 -0.11258 2.03225 D12 0.10429 -0.00242 0.00000 -0.08807 -0.08808 0.01621 D13 2.10959 0.00171 0.00000 -0.01193 -0.01133 2.09825 D14 0.09108 -0.00216 0.00000 -0.07729 -0.07721 0.01388 D15 -1.94946 0.00016 0.00000 -0.05280 -0.05271 -2.00216 D16 -1.08929 -0.00199 0.00000 -0.02638 -0.02605 -1.11533 D17 -3.05703 -0.00087 0.00000 -0.00067 -0.00003 -3.05706 D18 0.70411 0.00012 0.00000 -0.08387 -0.08413 0.61998 D19 1.65993 -0.00193 0.00000 -0.01252 -0.01225 1.64768 D20 -0.30782 -0.00080 0.00000 0.01320 0.01377 -0.29404 D21 -2.82986 0.00019 0.00000 -0.07000 -0.07033 -2.90019 D22 -0.09310 0.00093 0.00000 0.06499 0.06517 -0.02793 D23 1.95913 0.00304 0.00000 0.10035 0.10035 2.05947 D24 -2.24229 -0.00095 0.00000 0.04013 0.04100 -2.20129 D25 2.04499 0.00126 0.00000 0.08887 0.08850 2.13349 D26 -2.18596 0.00337 0.00000 0.12423 0.12367 -2.06230 D27 -0.10420 -0.00063 0.00000 0.06402 0.06433 -0.03987 D28 -2.20441 0.00012 0.00000 0.07079 0.07090 -2.13351 D29 -0.15217 0.00223 0.00000 0.10615 0.10607 -0.04610 D30 1.92959 -0.00177 0.00000 0.04594 0.04673 1.97632 D31 1.20419 0.00007 0.00000 -0.05615 -0.05606 1.14813 D32 -1.60280 0.00043 0.00000 -0.02709 -0.02686 -1.62966 D33 -0.59755 -0.00025 0.00000 0.01067 0.01169 -0.58585 D34 2.87865 0.00010 0.00000 0.03973 0.04089 2.91954 D35 -3.13750 0.00115 0.00000 -0.05720 -0.05762 3.08807 D36 0.33870 0.00150 0.00000 -0.02814 -0.02842 0.31028 D37 -1.14288 0.00147 0.00000 0.00943 0.00977 -1.13311 D38 0.49708 0.00047 0.00000 0.08715 0.08797 0.58505 D39 -3.09398 0.00199 0.00000 0.01210 0.01246 -3.08152 D40 1.66169 0.00072 0.00000 -0.01795 -0.01775 1.64395 D41 -2.98154 -0.00028 0.00000 0.05977 0.06046 -2.92108 D42 -0.28941 0.00124 0.00000 -0.01529 -0.01505 -0.30446 Item Value Threshold Converged? Maximum Force 0.014363 0.000450 NO RMS Force 0.002817 0.000300 NO Maximum Displacement 0.158941 0.001800 NO RMS Displacement 0.038217 0.001200 NO Predicted change in Energy=-5.587618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184135 1.206736 1.069671 2 6 0 -0.409043 0.002492 1.389507 3 6 0 0.170997 -1.210873 1.068117 4 6 0 0.188486 -1.201583 -1.068717 5 6 0 -0.420712 -0.000675 -1.386933 6 6 0 0.170720 1.205662 -1.069271 7 1 0 -0.338993 2.121689 1.274972 8 1 0 -1.471140 0.007269 1.566332 9 1 0 -1.481988 -0.009895 -1.565350 10 1 0 1.242766 1.269024 -1.092272 11 1 0 -0.339623 2.127978 -1.273128 12 1 0 1.255160 1.284967 1.087333 13 1 0 -0.368915 -2.116917 1.269615 14 1 0 1.240864 -1.308729 1.103602 15 1 0 1.261358 -1.249719 -1.092688 16 1 0 -0.311952 -2.127340 -1.280790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379985 0.000000 3 C 2.417645 1.382748 0.000000 4 C 3.220671 2.801732 2.136926 0.000000 5 C 2.803316 2.776465 2.800351 1.383677 0.000000 6 C 2.138984 2.798094 3.226154 2.407310 1.380561 7 H 1.073755 2.123445 3.377698 4.100640 3.405413 8 H 2.103647 1.076727 2.104448 3.340534 3.134522 9 H 3.346564 3.143651 3.333146 2.111220 1.076209 10 H 2.408023 3.239105 3.459170 2.686254 2.113320 11 H 2.571325 3.407657 4.109755 3.377374 2.133235 12 H 1.074024 2.122645 2.721212 3.459664 3.253216 13 H 3.375279 2.123176 1.073788 2.572223 3.396823 14 H 2.728624 2.126789 1.074918 2.416185 3.267201 15 H 3.445341 3.243387 2.420635 1.074219 2.115668 16 H 4.109359 3.417030 2.567200 1.073517 2.132088 6 7 8 9 10 6 C 0.000000 7 H 2.567954 0.000000 8 H 3.328401 2.416075 0.000000 9 H 2.110715 3.730618 3.131747 0.000000 10 H 1.074163 2.972010 4.003185 3.046920 0.000000 11 H 1.073627 2.548107 3.720251 2.441494 1.809549 12 H 2.415210 1.810148 3.048716 4.025590 2.179698 13 H 4.098917 4.238714 2.411453 3.703445 4.431774 14 H 3.491238 3.780619 3.049743 4.027928 3.386248 15 H 2.686807 4.419652 4.014592 3.047380 2.518811 16 H 3.374406 4.958517 3.742509 2.435884 3.740050 11 12 13 14 15 11 H 0.000000 12 H 2.970821 0.000000 13 H 4.948285 3.774077 0.000000 14 H 4.467408 2.593786 1.808899 0.000000 15 H 3.742263 3.343226 2.998383 2.197179 0.000000 16 H 4.255415 4.439334 2.551063 2.960860 1.811327 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 -1.064954 -1.210344 -0.185133 2 6 0 -1.389153 -0.007834 0.409192 3 6 0 -1.072387 1.207241 -0.169811 4 6 0 1.064463 1.205913 -0.187708 5 6 0 1.387258 0.005647 0.420345 6 6 0 1.073971 -1.201329 -0.172117 7 1 0 -1.266752 -2.126526 0.337207 8 1 0 -1.565756 -0.014227 1.471319 9 1 0 1.565842 0.014572 1.481596 10 1 0 1.097003 -1.263637 -1.244224 11 1 0 1.281353 -2.123341 0.337355 12 1 0 -1.082529 -1.287674 -1.256225 13 1 0 -1.277150 2.112041 0.370957 14 1 0 -1.108440 1.305929 -1.239582 15 1 0 1.088051 1.255105 -1.260541 16 1 0 1.273188 2.131999 0.313526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356096 3.7648479 2.3836538 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9101055465 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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\Boat TS\opt_chair_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003533 -0.000268 0.003652 Ang= 0.58 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=4724547. 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) = -231.602718938 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 -0.000702588 -0.000035010 0.000983793 2 6 0.000016404 -0.000365010 0.000199176 3 6 0.000217186 -0.000020892 -0.000815428 4 6 -0.001118123 0.001828269 0.000960756 5 6 0.000872784 -0.000661299 -0.000665658 6 6 0.000581034 -0.000753629 -0.000699003 7 1 0.000458856 0.000417259 0.000171956 8 1 0.000146122 0.000161193 -0.000077786 9 1 0.000057082 0.000142574 0.000063938 10 1 0.000014389 0.000767122 -0.000411223 11 1 -0.000464395 -0.000226320 -0.000049266 12 1 -0.000014163 -0.000178392 0.000277689 13 1 0.000439820 -0.000544113 0.000110007 14 1 -0.000525804 0.000548433 0.000061103 15 1 0.000022669 -0.000901342 -0.000051581 16 1 -0.000001272 -0.000178844 -0.000058473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001828269 RMS 0.000548970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001363336 RMS 0.000272011 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07096 0.00546 0.01282 0.02411 0.02472 Eigenvalues --- 0.03744 0.04457 0.04799 0.05382 0.05713 Eigenvalues --- 0.06238 0.06427 0.06788 0.06867 0.07204 Eigenvalues --- 0.07329 0.07756 0.08210 0.08306 0.08763 Eigenvalues --- 0.08849 0.09725 0.11790 0.14984 0.15030 Eigenvalues --- 0.16056 0.19274 0.22162 0.36433 0.36435 Eigenvalues --- 0.36696 0.36698 0.36703 0.36705 0.36736 Eigenvalues --- 0.36738 0.36739 0.36742 0.43565 0.45062 Eigenvalues --- 0.46436 0.488311000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R7 R10 R5 R1 1 0.56987 -0.55361 0.14138 0.13855 -0.12439 R13 D21 D38 D18 D34 1 -0.12324 0.12019 -0.11779 0.11664 -0.11652 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03459 -0.12439 0.00090 -0.07096 2 R2 -0.57550 0.56987 0.00030 0.00546 3 R3 0.00179 -0.00094 0.00113 0.01282 4 R4 0.00151 -0.00632 -0.00004 0.02411 5 R5 -0.02342 0.13855 0.00023 0.02472 6 R6 0.00000 -0.00010 0.00058 0.03744 7 R7 0.64581 -0.55361 -0.00014 0.04457 8 R8 -0.00154 0.00351 0.00058 0.04799 9 R9 -0.00128 0.00372 0.00062 0.05382 10 R10 -0.02219 0.14138 -0.00035 0.05713 11 R11 -0.00126 0.00234 0.00062 0.06238 12 R12 -0.00153 0.00204 -0.00013 0.06427 13 R13 0.01406 -0.12324 0.00031 0.06788 14 R14 0.00002 -0.00005 0.00006 0.06867 15 R15 0.00150 -0.00096 0.00040 0.07204 16 R16 0.00179 -0.00412 -0.00020 0.07329 17 A1 0.13583 -0.10305 -0.00020 0.07756 18 A2 0.03328 0.02733 -0.00014 0.08210 19 A3 -0.04038 0.04493 -0.00051 0.08306 20 A4 -0.05563 0.00590 0.00027 0.08763 21 A5 -0.00861 -0.09325 -0.00013 0.08849 22 A6 -0.03504 0.02410 -0.00019 0.09725 23 A7 -0.01563 0.00855 0.00001 0.11790 24 A8 0.01658 0.00278 -0.00013 0.14984 25 A9 0.00145 -0.01027 0.00009 0.15030 26 A10 -0.11505 0.09771 -0.00038 0.16056 27 A11 0.06753 -0.03342 -0.00016 0.19274 28 A12 -0.04978 -0.04633 0.00026 0.22162 29 A13 0.04682 0.00478 -0.00004 0.36433 30 A14 -0.00172 0.10005 -0.00016 0.36435 31 A15 0.01798 -0.02505 0.00036 0.36696 32 A16 -0.11397 0.09035 -0.00028 0.36698 33 A17 -0.02888 0.11355 -0.00005 0.36703 34 A18 0.05719 0.00042 -0.00033 0.36705 35 A19 0.04440 -0.05244 0.00010 0.36736 36 A20 0.04660 -0.04186 -0.00005 0.36738 37 A21 -0.04806 -0.00938 0.00007 0.36739 38 A22 0.02197 0.00279 0.00037 0.36742 39 A23 -0.01230 -0.01059 -0.00066 0.43565 40 A24 -0.00864 0.01093 -0.00070 0.45062 41 A25 0.10684 -0.10301 -0.00031 0.46436 42 A26 0.00678 -0.09260 -0.00039 0.48831 43 A27 -0.05100 0.00353 0.000001000.00000 44 A28 -0.05525 0.04126 0.000001000.00000 45 A29 0.05429 0.03705 0.000001000.00000 46 A30 -0.03744 0.01857 0.000001000.00000 47 D1 0.05180 -0.04946 0.000001000.00000 48 D2 0.04398 -0.05035 0.000001000.00000 49 D3 0.09210 -0.10057 0.000001000.00000 50 D4 0.08429 -0.10146 0.000001000.00000 51 D5 -0.00682 0.10925 0.000001000.00000 52 D6 -0.01464 0.10836 0.000001000.00000 53 D7 -0.00486 0.00448 0.000001000.00000 54 D8 0.03434 0.00360 0.000001000.00000 55 D9 0.07682 0.00497 0.000001000.00000 56 D10 -0.07135 0.01212 0.000001000.00000 57 D11 -0.03215 0.01124 0.000001000.00000 58 D12 0.01033 0.01261 0.000001000.00000 59 D13 -0.02698 0.00761 0.000001000.00000 60 D14 0.01223 0.00673 0.000001000.00000 61 D15 0.05470 0.00810 0.000001000.00000 62 D16 0.05813 -0.04688 0.000001000.00000 63 D17 0.04760 -0.10437 0.000001000.00000 64 D18 -0.03066 0.11664 0.000001000.00000 65 D19 0.06904 -0.04334 0.000001000.00000 66 D20 0.05850 -0.10082 0.000001000.00000 67 D21 -0.01976 0.12019 0.000001000.00000 68 D22 0.03653 -0.01019 0.000001000.00000 69 D23 0.05513 -0.01668 0.000001000.00000 70 D24 0.00646 -0.00016 0.000001000.00000 71 D25 0.08472 -0.00597 0.000001000.00000 72 D26 0.10332 -0.01247 0.000001000.00000 73 D27 0.05465 0.00405 0.000001000.00000 74 D28 0.10855 -0.00781 0.000001000.00000 75 D29 0.12715 -0.01431 0.000001000.00000 76 D30 0.07848 0.00221 0.000001000.00000 77 D31 -0.07818 0.06498 0.000001000.00000 78 D32 -0.07930 0.05320 0.000001000.00000 79 D33 0.00790 -0.10473 0.000001000.00000 80 D34 0.00678 -0.11652 0.000001000.00000 81 D35 -0.06524 0.10947 0.000001000.00000 82 D36 -0.06637 0.09769 0.000001000.00000 83 D37 -0.05061 0.03799 0.000001000.00000 84 D38 0.00156 -0.11779 0.000001000.00000 85 D39 -0.09020 0.08978 0.000001000.00000 86 D40 -0.05020 0.04547 0.000001000.00000 87 D41 0.00197 -0.11031 0.000001000.00000 88 D42 -0.08979 0.09726 0.000001000.00000 RFO step: Lambda0=1.147031241D-05 Lambda=-1.64481450D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01107031 RMS(Int)= 0.00008128 Iteration 2 RMS(Cart)= 0.00008734 RMS(Int)= 0.00001691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60779 0.00008 0.00000 0.00270 0.00269 2.61049 R2 4.04209 0.00136 0.00000 0.00846 0.00847 4.05056 R3 2.02910 0.00016 0.00000 0.00048 0.00048 2.02958 R4 2.02961 -0.00002 0.00000 0.00061 0.00061 2.03022 R5 2.61302 -0.00002 0.00000 -0.00389 -0.00388 2.60913 R6 2.03472 -0.00016 0.00000 -0.00075 -0.00075 2.03397 R7 4.03821 -0.00046 0.00000 0.00859 0.00858 4.04679 R8 2.02917 0.00026 0.00000 0.00058 0.00058 2.02974 R9 2.03130 -0.00057 0.00000 -0.00200 -0.00200 2.02930 R10 2.61477 -0.00090 0.00000 -0.00653 -0.00654 2.60823 R11 2.02998 0.00006 0.00000 -0.00004 -0.00004 2.02994 R12 2.02865 0.00017 0.00000 0.00078 0.00078 2.02943 R13 2.60888 -0.00011 0.00000 0.00154 0.00155 2.61044 R14 2.03374 -0.00007 0.00000 -0.00005 -0.00005 2.03369 R15 2.02987 0.00007 0.00000 0.00015 0.00015 2.03003 R16 2.02886 0.00004 0.00000 0.00076 0.00076 2.02962 A1 1.80147 -0.00024 0.00000 0.00282 0.00279 1.80426 A2 2.08272 0.00017 0.00000 0.00348 0.00347 2.08620 A3 2.08105 -0.00009 0.00000 -0.00563 -0.00565 2.07540 A4 1.76050 0.00028 0.00000 0.00334 0.00333 1.76383 A5 1.59353 0.00011 0.00000 0.00337 0.00339 1.59692 A6 2.00493 -0.00016 0.00000 -0.00294 -0.00296 2.00197 A7 2.13125 0.00014 0.00000 -0.00573 -0.00575 2.12550 A8 2.04676 -0.00017 0.00000 0.00108 0.00109 2.04784 A9 2.04412 0.00002 0.00000 0.00511 0.00512 2.04924 A10 1.80497 -0.00003 0.00000 0.00032 0.00026 1.80522 A11 2.07817 0.00018 0.00000 0.00901 0.00901 2.08718 A12 2.08257 -0.00016 0.00000 -0.00665 -0.00664 2.07593 A13 1.76749 -0.00007 0.00000 -0.00274 -0.00271 1.76478 A14 1.59606 0.00016 0.00000 -0.00154 -0.00154 1.59452 A15 2.00142 -0.00006 0.00000 -0.00087 -0.00087 2.00055 A16 1.80302 0.00044 0.00000 0.00280 0.00272 1.80574 A17 1.60109 -0.00016 0.00000 -0.00547 -0.00544 1.59565 A18 1.76194 -0.00020 0.00000 0.00036 0.00039 1.76232 A19 2.06404 0.00015 0.00000 0.00847 0.00847 2.07250 A20 2.09183 0.00007 0.00000 -0.00115 -0.00113 2.09070 A21 2.00703 -0.00029 0.00000 -0.00634 -0.00635 2.00069 A22 2.11396 0.00014 0.00000 0.00726 0.00723 2.12119 A23 2.05427 0.00000 0.00000 -0.00214 -0.00215 2.05212 A24 2.05792 -0.00019 0.00000 -0.00777 -0.00775 2.05017 A25 1.80618 -0.00015 0.00000 -0.00126 -0.00128 1.80490 A26 1.58592 0.00020 0.00000 0.00933 0.00929 1.59522 A27 1.76443 0.00017 0.00000 0.00086 0.00085 1.76528 A28 2.06482 0.00031 0.00000 0.00769 0.00769 2.07251 A29 2.09824 -0.00029 0.00000 -0.00962 -0.00963 2.08861 A30 2.00388 -0.00011 0.00000 -0.00182 -0.00183 2.00205 D1 1.13007 -0.00024 0.00000 -0.00189 -0.00190 1.12816 D2 -1.63241 -0.00021 0.00000 -0.00444 -0.00444 -1.63685 D3 3.06286 0.00002 0.00000 0.00580 0.00580 3.06866 D4 0.30038 0.00005 0.00000 0.00326 0.00326 0.30364 D5 -0.59960 -0.00020 0.00000 -0.00576 -0.00575 -0.60536 D6 2.92111 -0.00016 0.00000 -0.00831 -0.00829 2.91282 D7 -0.00442 0.00015 0.00000 0.00388 0.00390 -0.00053 D8 -2.08880 -0.00021 0.00000 -0.00657 -0.00656 -2.09536 D9 2.17835 -0.00016 0.00000 -0.00690 -0.00690 2.17145 D10 -2.16655 -0.00007 0.00000 -0.00242 -0.00241 -2.16896 D11 2.03225 -0.00042 0.00000 -0.01287 -0.01287 2.01938 D12 0.01621 -0.00037 0.00000 -0.01320 -0.01320 0.00301 D13 2.09825 0.00004 0.00000 -0.00055 -0.00054 2.09771 D14 0.01388 -0.00032 0.00000 -0.01101 -0.01100 0.00287 D15 -2.00216 -0.00026 0.00000 -0.01133 -0.01133 -2.01350 D16 -1.11533 -0.00010 0.00000 -0.00991 -0.00988 -1.12522 D17 -3.05706 -0.00008 0.00000 -0.01099 -0.01097 -3.06803 D18 0.61998 0.00001 0.00000 -0.01378 -0.01377 0.60621 D19 1.64768 -0.00018 0.00000 -0.00818 -0.00817 1.63951 D20 -0.29404 -0.00016 0.00000 -0.00927 -0.00926 -0.30331 D21 -2.90019 -0.00006 0.00000 -0.01206 -0.01206 -2.91225 D22 -0.02793 0.00016 0.00000 0.02136 0.02137 -0.00656 D23 2.05947 0.00035 0.00000 0.02907 0.02907 2.08855 D24 -2.20129 -0.00001 0.00000 0.02136 0.02137 -2.17992 D25 2.13349 0.00032 0.00000 0.03027 0.03027 2.16376 D26 -2.06230 0.00051 0.00000 0.03798 0.03798 -2.02432 D27 -0.03987 0.00015 0.00000 0.03027 0.03027 -0.00960 D28 -2.13351 0.00029 0.00000 0.02868 0.02869 -2.10481 D29 -0.04610 0.00048 0.00000 0.03639 0.03639 -0.00971 D30 1.97632 0.00012 0.00000 0.02868 0.02869 2.00501 D31 1.14813 -0.00008 0.00000 -0.01470 -0.01469 1.13344 D32 -1.62966 0.00011 0.00000 -0.00489 -0.00487 -1.63453 D33 -0.58585 -0.00020 0.00000 -0.01265 -0.01265 -0.59850 D34 2.91954 -0.00001 0.00000 -0.00285 -0.00282 2.91672 D35 3.08807 0.00002 0.00000 -0.01281 -0.01282 3.07524 D36 0.31028 0.00021 0.00000 -0.00300 -0.00300 0.30727 D37 -1.13311 0.00014 0.00000 0.00351 0.00354 -1.12957 D38 0.58505 0.00039 0.00000 0.01628 0.01630 0.60135 D39 -3.08152 0.00017 0.00000 0.00804 0.00804 -3.07347 D40 1.64395 -0.00001 0.00000 -0.00517 -0.00515 1.63880 D41 -2.92108 0.00024 0.00000 0.00760 0.00761 -2.91347 D42 -0.30446 0.00002 0.00000 -0.00064 -0.00064 -0.30510 Item Value Threshold Converged? Maximum Force 0.001363 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.044022 0.001800 NO RMS Displacement 0.011073 0.001200 NO Predicted change in Energy=-7.745468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178395 1.205676 1.072300 2 6 0 -0.414069 -0.000712 1.391529 3 6 0 0.174744 -1.207563 1.070402 4 6 0 0.181284 -1.203647 -1.071051 5 6 0 -0.413194 -0.000065 -1.391964 6 6 0 0.178503 1.206253 -1.071165 7 1 0 -0.342268 2.122114 1.278558 8 1 0 -1.475966 0.001373 1.567207 9 1 0 -1.474502 -0.000468 -1.570273 10 1 0 1.249944 1.279276 -1.097321 11 1 0 -0.339241 2.124123 -1.278510 12 1 0 1.249675 1.281766 1.100439 13 1 0 -0.347930 -2.123511 1.274182 14 1 0 1.245251 -1.287404 1.099001 15 1 0 1.252981 -1.273014 -1.094604 16 1 0 -0.331486 -2.124112 -1.278730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381410 0.000000 3 C 2.413242 1.380692 0.000000 4 C 3.224717 2.804602 2.141467 0.000000 5 C 2.806490 2.783493 2.804812 1.380217 0.000000 6 C 2.143465 2.805845 3.226892 2.409901 1.381383 7 H 1.074007 2.127042 3.376000 4.105539 3.411797 8 H 2.105277 1.076332 2.105513 3.340502 3.144230 9 H 3.342162 3.145916 3.339200 2.106772 1.076182 10 H 2.420927 3.256022 3.469790 2.703263 2.118857 11 H 2.576393 3.413155 4.108734 3.374616 2.128500 12 H 1.074347 2.120738 2.711667 3.469021 3.258880 13 H 3.376575 2.127068 1.074094 2.574167 3.409050 14 H 2.711889 2.120022 1.073861 2.418298 3.257697 15 H 3.463251 3.252486 2.419531 1.074198 2.117773 16 H 4.107896 3.412613 2.571916 1.073927 2.128632 6 7 8 9 10 6 C 0.000000 7 H 2.575112 0.000000 8 H 3.339163 2.422009 0.000000 9 H 2.106586 3.728692 3.137482 0.000000 10 H 1.074245 2.981663 4.020364 3.046971 0.000000 11 H 1.074027 2.557070 3.727776 2.426485 1.808895 12 H 2.422597 1.808921 3.047359 4.024670 2.197761 13 H 4.106716 4.245631 2.423523 3.723896 4.444794 14 H 3.473600 3.765272 3.047160 4.022224 3.378120 15 H 2.702188 4.438875 4.019509 3.047096 2.552293 16 H 3.375574 4.956841 3.731873 2.429268 3.757243 11 12 13 14 15 11 H 0.000000 12 H 2.982216 0.000000 13 H 4.955674 3.765428 0.000000 14 H 4.449908 2.569175 1.807758 0.000000 15 H 3.756265 3.368253 2.982853 2.193665 0.000000 16 H 4.248242 4.445281 2.552965 2.973177 1.807984 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 -1.068039 -1.209271 -0.179608 2 6 0 -1.392053 -0.003873 0.412276 3 6 0 -1.074187 1.203961 -0.176289 4 6 0 1.067274 1.207180 -0.180054 5 6 0 1.391425 0.004754 0.415006 6 6 0 1.075415 -1.202705 -0.176938 7 1 0 -1.271917 -2.126321 0.340916 8 1 0 -1.569100 -0.006401 1.473944 9 1 0 1.568356 0.005895 1.476544 10 1 0 1.103202 -1.275785 -1.248334 11 1 0 1.285145 -2.119809 0.341201 12 1 0 -1.094536 -1.285599 -1.250912 13 1 0 -1.281696 2.119296 0.345994 14 1 0 -1.101664 1.283562 -1.246843 15 1 0 1.091984 1.276482 -1.251729 16 1 0 1.271220 2.128401 0.332857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5387843 3.7507845 2.3777912 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7894555029 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= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\Boat TS\opt_chair_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000336 0.000075 0.000238 Ang= 0.05 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=4724547. 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) = -231.602792043 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039333 0.000200154 -0.000027492 2 6 -0.000569942 0.000608117 -0.000621469 3 6 0.000159048 -0.000845780 0.000011977 4 6 0.000464166 -0.001246537 0.000130378 5 6 -0.000463422 0.000897536 0.000430098 6 6 0.000104881 0.000265623 0.000093017 7 1 0.000152181 0.000054210 -0.000033478 8 1 -0.000075885 -0.000075850 0.000067274 9 1 -0.000104905 -0.000115862 -0.000097610 10 1 0.000026482 0.000154884 0.000169106 11 1 0.000031527 -0.000042823 0.000140255 12 1 -0.000052336 -0.000029587 -0.000237237 13 1 0.000040096 0.000061817 -0.000040728 14 1 0.000317132 0.000106479 -0.000103323 15 1 0.000088188 -0.000077968 0.000116858 16 1 -0.000156543 0.000085588 0.000002372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246537 RMS 0.000333784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001157548 RMS 0.000201007 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07383 0.00419 0.00964 0.02390 0.02471 Eigenvalues --- 0.04053 0.04462 0.04672 0.05391 0.05745 Eigenvalues --- 0.06318 0.06444 0.06867 0.07094 0.07270 Eigenvalues --- 0.07288 0.07663 0.08058 0.08204 0.08748 Eigenvalues --- 0.08817 0.09743 0.11802 0.14925 0.15000 Eigenvalues --- 0.16107 0.19252 0.22196 0.36434 0.36440 Eigenvalues --- 0.36688 0.36698 0.36703 0.36719 0.36735 Eigenvalues --- 0.36738 0.36738 0.36746 0.43518 0.43937 Eigenvalues --- 0.46462 0.489661000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R7 R10 R13 R5 1 0.58823 -0.52517 0.13802 -0.13488 0.13444 R1 D18 D34 D21 D33 1 -0.13319 0.12759 -0.12729 0.12702 -0.11804 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02519 -0.13319 0.00001 -0.07383 2 R2 -0.63365 0.58823 0.00015 0.00419 3 R3 0.00173 -0.00148 -0.00025 0.00964 4 R4 0.00144 -0.00690 -0.00001 0.02390 5 R5 -0.02526 0.13444 0.00004 0.02471 6 R6 0.00000 -0.00179 -0.00026 0.04053 7 R7 0.63314 -0.52517 -0.00002 0.04462 8 R8 -0.00173 0.00321 -0.00007 0.04672 9 R9 -0.00144 0.00134 -0.00007 0.05391 10 R10 -0.02496 0.13802 0.00013 0.05745 11 R11 -0.00144 0.00003 0.00011 0.06318 12 R12 -0.00173 0.00107 -0.00001 0.06444 13 R13 0.02502 -0.13488 0.00005 0.06867 14 R14 0.00000 -0.00170 -0.00032 0.07094 15 R15 0.00144 -0.00244 0.00005 0.07270 16 R16 0.00173 -0.00399 -0.00059 0.07288 17 A1 0.12257 -0.09646 0.00012 0.07663 18 A2 0.02730 0.03056 0.00019 0.08058 19 A3 -0.04002 0.04151 0.00011 0.08204 20 A4 -0.06077 0.00363 -0.00027 0.08748 21 A5 0.00792 -0.09686 -0.00031 0.08817 22 A6 -0.02828 0.02545 0.00014 0.09743 23 A7 0.00021 -0.00269 -0.00006 0.11802 24 A8 0.00267 0.00977 -0.00017 0.14925 25 A9 -0.00289 -0.00796 0.00003 0.15000 26 A10 -0.12254 0.10298 0.00007 0.16107 27 A11 -0.02750 -0.03946 0.00005 0.19252 28 A12 0.04006 -0.04905 0.00051 0.22196 29 A13 0.06088 0.00243 0.00004 0.36434 30 A14 -0.00786 0.10391 0.00013 0.36440 31 A15 0.02847 -0.01859 -0.00017 0.36688 32 A16 -0.12242 0.09408 0.00012 0.36698 33 A17 -0.00836 0.11536 0.00006 0.36703 34 A18 0.06123 0.00433 0.00024 0.36719 35 A19 0.04011 -0.05637 -0.00006 0.36735 36 A20 -0.02766 -0.04755 0.00007 0.36738 37 A21 0.02847 -0.00411 -0.00009 0.36738 38 A22 -0.00023 -0.00582 -0.00014 0.36746 39 A23 -0.00252 -0.00958 0.00056 0.43518 40 A24 0.00273 0.01727 0.00067 0.43937 41 A25 0.12236 -0.09567 0.00007 0.46462 42 A26 0.00846 -0.09464 0.00120 0.48966 43 A27 -0.06114 0.00032 0.000001000.00000 44 A28 -0.03998 0.03756 0.000001000.00000 45 A29 0.02730 0.04038 0.000001000.00000 46 A30 -0.02835 0.01917 0.000001000.00000 47 D1 0.06168 -0.05413 0.000001000.00000 48 D2 0.06230 -0.04993 0.000001000.00000 49 D3 0.08483 -0.10260 0.000001000.00000 50 D4 0.08545 -0.09841 0.000001000.00000 51 D5 -0.00786 0.10508 0.000001000.00000 52 D6 -0.00724 0.10928 0.000001000.00000 53 D7 -0.00022 0.00090 0.000001000.00000 54 D8 0.01865 0.00507 0.000001000.00000 55 D9 0.05321 0.00711 0.000001000.00000 56 D10 -0.05357 0.00410 0.000001000.00000 57 D11 -0.03470 0.00827 0.000001000.00000 58 D12 -0.00014 0.01032 0.000001000.00000 59 D13 -0.01893 -0.00027 0.000001000.00000 60 D14 -0.00006 0.00390 0.000001000.00000 61 D15 0.03451 0.00594 0.000001000.00000 62 D16 0.06169 -0.04146 0.000001000.00000 63 D17 0.08513 -0.09799 0.000001000.00000 64 D18 -0.00777 0.12759 0.000001000.00000 65 D19 0.06221 -0.04203 0.000001000.00000 66 D20 0.08565 -0.09856 0.000001000.00000 67 D21 -0.00725 0.12702 0.000001000.00000 68 D22 0.00018 -0.00816 0.000001000.00000 69 D23 0.01908 -0.01760 0.000001000.00000 70 D24 0.05371 0.00483 0.000001000.00000 71 D25 -0.05355 -0.00937 0.000001000.00000 72 D26 -0.03465 -0.01881 0.000001000.00000 73 D27 -0.00001 0.00362 0.000001000.00000 74 D28 -0.01885 -0.00438 0.000001000.00000 75 D29 0.00005 -0.01382 0.000001000.00000 76 D30 0.03468 0.00861 0.000001000.00000 77 D31 -0.06188 0.05624 0.000001000.00000 78 D32 -0.06239 0.04698 0.000001000.00000 79 D33 0.00754 -0.11804 0.000001000.00000 80 D34 0.00703 -0.12729 0.000001000.00000 81 D35 -0.08532 0.10539 0.000001000.00000 82 D36 -0.08583 0.09613 0.000001000.00000 83 D37 -0.06196 0.04457 0.000001000.00000 84 D38 0.00758 -0.11224 0.000001000.00000 85 D39 -0.08509 0.09229 0.000001000.00000 86 D40 -0.06252 0.04835 0.000001000.00000 87 D41 0.00702 -0.10847 0.000001000.00000 88 D42 -0.08566 0.09606 0.000001000.00000 RFO step: Lambda0=2.879943922D-09 Lambda=-3.00930836D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00528032 RMS(Int)= 0.00001492 Iteration 2 RMS(Cart)= 0.00001669 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61049 0.00020 0.00000 0.00046 0.00046 2.61095 R2 4.05056 -0.00062 0.00000 -0.00734 -0.00734 4.04322 R3 2.02958 -0.00003 0.00000 -0.00011 -0.00011 2.02947 R4 2.03022 -0.00006 0.00000 -0.00018 -0.00018 2.03004 R5 2.60913 0.00082 0.00000 0.00199 0.00199 2.61112 R6 2.03397 0.00009 0.00000 0.00009 0.00009 2.03407 R7 4.04679 -0.00037 0.00000 -0.00690 -0.00690 4.03988 R8 2.02974 -0.00008 0.00000 -0.00030 -0.00030 2.02944 R9 2.02930 0.00031 0.00000 0.00088 0.00088 2.03018 R10 2.60823 0.00116 0.00000 0.00281 0.00281 2.61105 R11 2.02994 0.00009 0.00000 0.00025 0.00025 2.03019 R12 2.02943 0.00000 0.00000 0.00014 0.00014 2.02957 R13 2.61044 0.00033 0.00000 0.00059 0.00059 2.61103 R14 2.03369 0.00012 0.00000 0.00048 0.00048 2.03417 R15 2.03003 0.00003 0.00000 0.00007 0.00007 2.03010 R16 2.02962 -0.00008 0.00000 -0.00018 -0.00018 2.02944 A1 1.80426 -0.00004 0.00000 -0.00082 -0.00082 1.80344 A2 2.08620 0.00007 0.00000 0.00207 0.00207 2.08826 A3 2.07540 0.00005 0.00000 -0.00051 -0.00052 2.07488 A4 1.76383 -0.00006 0.00000 0.00008 0.00009 1.76392 A5 1.59692 -0.00008 0.00000 -0.00255 -0.00256 1.59437 A6 2.00197 -0.00004 0.00000 0.00000 0.00000 2.00197 A7 2.12550 0.00026 0.00000 -0.00122 -0.00123 2.12427 A8 2.04784 -0.00004 0.00000 0.00199 0.00199 2.04984 A9 2.04924 -0.00015 0.00000 0.00096 0.00096 2.05020 A10 1.80522 -0.00010 0.00000 -0.00161 -0.00163 1.80360 A11 2.08718 -0.00002 0.00000 0.00226 0.00226 2.08945 A12 2.07593 0.00003 0.00000 -0.00214 -0.00215 2.07378 A13 1.76478 0.00001 0.00000 -0.00093 -0.00093 1.76385 A14 1.59452 -0.00001 0.00000 0.00071 0.00072 1.59524 A15 2.00055 0.00004 0.00000 0.00077 0.00077 2.00132 A16 1.80574 -0.00025 0.00000 -0.00179 -0.00180 1.80394 A17 1.59565 -0.00001 0.00000 -0.00098 -0.00097 1.59468 A18 1.76232 0.00013 0.00000 0.00161 0.00162 1.76394 A19 2.07250 0.00007 0.00000 0.00290 0.00290 2.07541 A20 2.09070 -0.00001 0.00000 -0.00254 -0.00255 2.08815 A21 2.00069 0.00002 0.00000 0.00042 0.00042 2.00111 A22 2.12119 0.00029 0.00000 0.00403 0.00403 2.12522 A23 2.05212 -0.00022 0.00000 -0.00241 -0.00241 2.04972 A24 2.05017 -0.00002 0.00000 -0.00106 -0.00106 2.04911 A25 1.80490 -0.00008 0.00000 -0.00210 -0.00210 1.80280 A26 1.59522 -0.00004 0.00000 -0.00008 -0.00007 1.59514 A27 1.76528 -0.00009 0.00000 -0.00181 -0.00181 1.76346 A28 2.07251 0.00009 0.00000 0.00286 0.00286 2.07537 A29 2.08861 0.00006 0.00000 -0.00064 -0.00065 2.08797 A30 2.00205 -0.00005 0.00000 -0.00005 -0.00005 2.00199 D1 1.12816 0.00015 0.00000 0.00256 0.00255 1.13072 D2 -1.63685 0.00000 0.00000 -0.00285 -0.00286 -1.63971 D3 3.06866 0.00008 0.00000 0.00307 0.00307 3.07173 D4 0.30364 -0.00006 0.00000 -0.00234 -0.00234 0.30130 D5 -0.60536 0.00025 0.00000 0.00625 0.00625 -0.59911 D6 2.91282 0.00010 0.00000 0.00084 0.00084 2.91366 D7 -0.00053 0.00000 0.00000 0.00256 0.00255 0.00203 D8 -2.09536 -0.00008 0.00000 -0.00006 -0.00006 -2.09542 D9 2.17145 -0.00001 0.00000 0.00023 0.00023 2.17168 D10 -2.16896 -0.00004 0.00000 0.00057 0.00056 -2.16840 D11 2.01938 -0.00012 0.00000 -0.00205 -0.00205 2.01733 D12 0.00301 -0.00005 0.00000 -0.00176 -0.00176 0.00125 D13 2.09771 0.00002 0.00000 0.00114 0.00114 2.09885 D14 0.00287 -0.00006 0.00000 -0.00147 -0.00147 0.00140 D15 -2.01350 0.00002 0.00000 -0.00118 -0.00118 -2.01468 D16 -1.12522 -0.00011 0.00000 -0.00829 -0.00829 -1.13351 D17 -3.06803 -0.00005 0.00000 -0.00708 -0.00707 -3.07511 D18 0.60621 -0.00018 0.00000 -0.00911 -0.00912 0.59709 D19 1.63951 0.00006 0.00000 -0.00266 -0.00267 1.63684 D20 -0.30331 0.00012 0.00000 -0.00145 -0.00145 -0.30476 D21 -2.91225 0.00000 0.00000 -0.00349 -0.00349 -2.91575 D22 -0.00656 0.00005 0.00000 0.00984 0.00983 0.00328 D23 2.08855 0.00008 0.00000 0.01228 0.01227 2.10082 D24 -2.17992 0.00011 0.00000 0.01268 0.01268 -2.16724 D25 2.16376 0.00000 0.00000 0.01129 0.01129 2.17505 D26 -2.02432 0.00003 0.00000 0.01373 0.01373 -2.01059 D27 -0.00960 0.00006 0.00000 0.01413 0.01413 0.00453 D28 -2.10481 0.00004 0.00000 0.01214 0.01213 -2.09268 D29 -0.00971 0.00006 0.00000 0.01457 0.01457 0.00486 D30 2.00501 0.00010 0.00000 0.01498 0.01498 2.01999 D31 1.13344 0.00002 0.00000 -0.00330 -0.00331 1.13013 D32 -1.63453 -0.00010 0.00000 -0.00470 -0.00471 -1.63924 D33 -0.59850 0.00016 0.00000 -0.00203 -0.00203 -0.60053 D34 2.91672 0.00004 0.00000 -0.00344 -0.00344 2.91328 D35 3.07524 0.00000 0.00000 -0.00377 -0.00378 3.07147 D36 0.30727 -0.00013 0.00000 -0.00518 -0.00518 0.30209 D37 -1.12957 -0.00011 0.00000 -0.00270 -0.00270 -1.13227 D38 0.60135 -0.00017 0.00000 -0.00309 -0.00309 0.59825 D39 -3.07347 0.00003 0.00000 0.00135 0.00135 -3.07213 D40 1.63880 -0.00003 0.00000 -0.00158 -0.00157 1.63722 D41 -2.91347 -0.00009 0.00000 -0.00197 -0.00197 -2.91544 D42 -0.30510 0.00011 0.00000 0.00247 0.00247 -0.30263 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.021193 0.001800 NO RMS Displacement 0.005283 0.001200 NO Predicted change in Energy=-1.507141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175454 1.206466 1.070717 2 6 0 -0.416705 -0.001125 1.387004 3 6 0 0.177754 -1.207077 1.068391 4 6 0 0.178920 -1.206783 -1.069423 5 6 0 -0.411170 0.001067 -1.388800 6 6 0 0.181688 1.207400 -1.068855 7 1 0 -0.345028 2.123224 1.275720 8 1 0 -1.478719 -0.002088 1.562294 9 1 0 -1.472658 0.002661 -1.567547 10 1 0 1.253149 1.281764 -1.091855 11 1 0 -0.336483 2.125054 -1.275601 12 1 0 1.246644 1.282311 1.099187 13 1 0 -0.338703 -2.125948 1.274027 14 1 0 1.249310 -1.279320 1.095226 15 1 0 1.250161 -1.284229 -1.094506 16 1 0 -0.341494 -2.123290 -1.275981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381654 0.000000 3 C 2.413546 1.381744 0.000000 4 C 3.225521 2.800431 2.137814 0.000000 5 C 2.801131 2.775811 2.800756 1.381706 0.000000 6 C 2.139581 2.801759 3.224521 2.414185 1.381696 7 H 1.073952 2.128469 3.377454 4.106479 3.406992 8 H 2.106784 1.076383 2.107093 3.335414 3.138252 9 H 3.335545 3.137583 3.336990 2.106797 1.076434 10 H 2.417398 3.252532 3.466622 2.710598 2.120924 11 H 2.571203 3.408305 4.106317 3.377764 2.128312 12 H 1.074249 2.120561 2.709341 3.469654 3.252694 13 H 3.377970 2.129253 1.073936 2.569933 3.408826 14 H 2.707933 2.120029 1.074324 2.415927 3.250688 15 H 3.470843 3.253105 2.415395 1.074329 2.120994 16 H 4.106276 3.405985 2.570048 1.074003 2.128492 6 7 8 9 10 6 C 0.000000 7 H 2.571614 0.000000 8 H 3.338077 2.425764 0.000000 9 H 2.106407 3.721896 3.129851 0.000000 10 H 1.074284 2.977858 4.019438 3.048346 0.000000 11 H 1.073934 2.551336 3.726001 2.425012 1.808820 12 H 2.416640 1.808789 3.048238 4.017908 2.191052 13 H 4.107446 4.249177 2.427656 3.727114 4.443410 14 H 3.465089 3.761888 3.048215 4.017829 3.367862 15 H 2.711182 4.446722 4.018614 3.048540 2.565997 16 H 3.377886 4.954198 3.721368 2.425740 3.764463 11 12 13 14 15 11 H 0.000000 12 H 2.975924 0.000000 13 H 4.956978 3.762994 0.000000 14 H 4.441320 2.561636 1.808462 0.000000 15 H 3.764764 3.376305 2.973706 2.189738 0.000000 16 H 4.248348 4.445416 2.550011 2.977510 1.808403 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 -1.070592 -1.206399 -0.177295 2 6 0 -1.387853 0.001233 0.414261 3 6 0 -1.068090 1.207144 -0.179664 4 6 0 1.069723 1.206698 -0.177002 5 6 0 1.387956 -0.001158 0.413696 6 6 0 1.068987 -1.207485 -0.179698 7 1 0 -1.276593 -2.123126 0.342846 8 1 0 -1.565044 0.002241 1.475958 9 1 0 1.564803 -0.002732 1.475502 10 1 0 1.093901 -1.281884 -1.251114 11 1 0 1.274739 -2.125139 0.338869 12 1 0 -1.097150 -1.282274 -1.248533 13 1 0 -1.274584 2.126046 0.336396 14 1 0 -1.093001 1.279357 -1.251268 15 1 0 1.096730 1.284109 -1.248198 16 1 0 1.275414 2.123206 0.343754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5314186 3.7648388 2.3817719 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8611812968 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\Boat TS\opt_chair_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000053 0.000002 0.001702 Ang= -0.20 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=4724547. 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) = -231.602798627 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 -0.000178675 -0.000476666 0.000111765 2 6 0.000281206 0.000189454 0.000599664 3 6 0.000066477 0.000309282 -0.000170135 4 6 0.000030671 0.000117881 0.000206899 5 6 0.000271286 0.000337185 -0.000558644 6 6 -0.000218678 -0.000564233 -0.000146966 7 1 0.000006964 -0.000040781 0.000031281 8 1 0.000011885 -0.000027145 -0.000051751 9 1 0.000035619 -0.000036048 0.000052463 10 1 -0.000052000 -0.000053065 -0.000077995 11 1 0.000014533 -0.000017713 -0.000028765 12 1 -0.000029136 -0.000022177 0.000073266 13 1 -0.000104378 0.000095918 0.000033621 14 1 -0.000048893 -0.000005519 0.000141932 15 1 -0.000070175 0.000106148 -0.000143127 16 1 -0.000016704 0.000087479 -0.000073509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599664 RMS 0.000201300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604654 RMS 0.000140603 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07144 0.00036 0.00938 0.02180 0.02471 Eigenvalues --- 0.04136 0.04457 0.04653 0.05184 0.05678 Eigenvalues --- 0.06217 0.06445 0.06860 0.07172 0.07276 Eigenvalues --- 0.07592 0.07788 0.07904 0.08206 0.08775 Eigenvalues --- 0.09329 0.09748 0.11822 0.14936 0.15020 Eigenvalues --- 0.16121 0.19258 0.22958 0.36435 0.36443 Eigenvalues --- 0.36692 0.36700 0.36704 0.36726 0.36736 Eigenvalues --- 0.36739 0.36739 0.36757 0.43389 0.43663 Eigenvalues --- 0.46476 0.497631000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R7 R10 R5 R13 1 0.57424 -0.53732 0.13690 0.13099 -0.13022 R1 D34 D38 D21 D33 1 -0.12940 -0.12896 -0.12105 0.12018 -0.11959 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02511 -0.12940 0.00021 -0.07144 2 R2 -0.63368 0.57424 0.00002 0.00036 3 R3 0.00173 -0.00206 0.00002 0.00938 4 R4 0.00144 -0.00612 0.00003 0.02180 5 R5 -0.02501 0.13099 -0.00002 0.02471 6 R6 0.00000 0.00041 0.00010 0.04136 7 R7 0.63334 -0.53732 -0.00001 0.04457 8 R8 -0.00173 0.00212 -0.00014 0.04653 9 R9 -0.00144 0.00500 0.00006 0.05184 10 R10 -0.02518 0.13690 -0.00008 0.05678 11 R11 -0.00144 0.00117 -0.00003 0.06217 12 R12 -0.00173 0.00086 -0.00003 0.06445 13 R13 0.02508 -0.13022 0.00001 0.06860 14 R14 0.00000 -0.00008 -0.00004 0.07172 15 R15 0.00144 -0.00190 0.00004 0.07276 16 R16 0.00173 -0.00416 0.00016 0.07592 17 A1 0.12236 -0.09709 0.00027 0.07788 18 A2 0.02755 0.02963 0.00023 0.07904 19 A3 -0.03991 0.04261 -0.00005 0.08206 20 A4 -0.06094 0.00599 0.00000 0.08775 21 A5 0.00814 -0.10090 0.00043 0.09329 22 A6 -0.02835 0.02583 -0.00013 0.09748 23 A7 -0.00017 -0.00417 -0.00005 0.11822 24 A8 0.00273 0.00989 -0.00006 0.14936 25 A9 -0.00256 -0.00481 0.00002 0.15020 26 A10 -0.12238 0.09996 -0.00003 0.16121 27 A11 -0.02757 -0.03878 0.00006 0.19258 28 A12 0.03994 -0.05006 -0.00064 0.22958 29 A13 0.06096 0.00614 -0.00003 0.36435 30 A14 -0.00814 0.10553 -0.00004 0.36443 31 A15 0.02843 -0.01896 -0.00004 0.36692 32 A16 -0.12244 0.09146 -0.00003 0.36700 33 A17 -0.00796 0.11586 -0.00004 0.36704 34 A18 0.06088 0.00623 -0.00008 0.36726 35 A19 0.04002 -0.05275 -0.00003 0.36736 36 A20 -0.02763 -0.04883 0.00002 0.36739 37 A21 0.02843 -0.00599 0.00005 0.36739 38 A22 0.00016 -0.00161 -0.00004 0.36757 39 A23 -0.00278 -0.00903 0.00016 0.43389 40 A24 0.00261 0.01286 0.00012 0.43663 41 A25 0.12240 -0.10111 0.00005 0.46476 42 A26 0.00800 -0.09442 -0.00090 0.49763 43 A27 -0.06081 0.00097 0.000001000.00000 44 A28 -0.03978 0.04060 0.000001000.00000 45 A29 0.02743 0.03930 0.000001000.00000 46 A30 -0.02832 0.01900 0.000001000.00000 47 D1 0.06182 -0.04974 0.000001000.00000 48 D2 0.06236 -0.05163 0.000001000.00000 49 D3 0.08502 -0.09642 0.000001000.00000 50 D4 0.08556 -0.09831 0.000001000.00000 51 D5 -0.00775 0.11410 0.000001000.00000 52 D6 -0.00721 0.11221 0.000001000.00000 53 D7 0.00012 0.00450 0.000001000.00000 54 D8 0.01896 0.00613 0.000001000.00000 55 D9 0.05350 0.00802 0.000001000.00000 56 D10 -0.05342 0.00804 0.000001000.00000 57 D11 -0.03458 0.00967 0.000001000.00000 58 D12 -0.00004 0.01157 0.000001000.00000 59 D13 -0.01892 0.00382 0.000001000.00000 60 D14 -0.00007 0.00545 0.000001000.00000 61 D15 0.03447 0.00735 0.000001000.00000 62 D16 0.06171 -0.05310 0.000001000.00000 63 D17 0.08510 -0.11271 0.000001000.00000 64 D18 -0.00770 0.11531 0.000001000.00000 65 D19 0.06224 -0.04823 0.000001000.00000 66 D20 0.08563 -0.10785 0.000001000.00000 67 D21 -0.00717 0.12018 0.000001000.00000 68 D22 -0.00015 0.00403 0.000001000.00000 69 D23 0.01892 -0.00229 0.000001000.00000 70 D24 0.05355 0.01873 0.000001000.00000 71 D25 -0.05375 0.00380 0.000001000.00000 72 D26 -0.03468 -0.00251 0.000001000.00000 73 D27 -0.00005 0.01850 0.000001000.00000 74 D28 -0.01911 0.00917 0.000001000.00000 75 D29 -0.00004 0.00285 0.000001000.00000 76 D30 0.03459 0.02387 0.000001000.00000 77 D31 -0.06171 0.05546 0.000001000.00000 78 D32 -0.06221 0.04608 0.000001000.00000 79 D33 0.00775 -0.11959 0.000001000.00000 80 D34 0.00726 -0.12896 0.000001000.00000 81 D35 -0.08510 0.10425 0.000001000.00000 82 D36 -0.08560 0.09488 0.000001000.00000 83 D37 -0.06170 0.03825 0.000001000.00000 84 D38 0.00787 -0.12105 0.000001000.00000 85 D39 -0.08488 0.08935 0.000001000.00000 86 D40 -0.06230 0.04319 0.000001000.00000 87 D41 0.00727 -0.11611 0.000001000.00000 88 D42 -0.08547 0.09429 0.000001000.00000 RFO step: Lambda0=6.327142903D-07 Lambda=-9.80434244D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00667465 RMS(Int)= 0.00001823 Iteration 2 RMS(Cart)= 0.00002308 RMS(Int)= 0.00000616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61095 -0.00051 0.00000 -0.00023 -0.00023 2.61072 R2 4.04322 0.00046 0.00000 0.00136 0.00136 4.04458 R3 2.02947 -0.00003 0.00000 -0.00002 -0.00002 2.02945 R4 2.03004 -0.00003 0.00000 -0.00025 -0.00025 2.02979 R5 2.61112 -0.00030 0.00000 -0.00115 -0.00115 2.60997 R6 2.03407 -0.00002 0.00000 -0.00029 -0.00029 2.03378 R7 4.03988 0.00031 0.00000 0.00887 0.00887 4.04875 R8 2.02944 -0.00003 0.00000 -0.00010 -0.00010 2.02935 R9 2.03018 -0.00004 0.00000 -0.00033 -0.00033 2.02985 R10 2.61105 -0.00024 0.00000 -0.00121 -0.00122 2.60983 R11 2.03019 -0.00007 0.00000 -0.00026 -0.00026 2.02993 R12 2.02957 -0.00005 0.00000 0.00003 0.00003 2.02960 R13 2.61103 -0.00060 0.00000 -0.00084 -0.00083 2.61019 R14 2.03417 -0.00004 0.00000 -0.00002 -0.00002 2.03415 R15 2.03010 -0.00005 0.00000 -0.00017 -0.00017 2.02993 R16 2.02944 -0.00002 0.00000 -0.00008 -0.00008 2.02936 A1 1.80344 0.00012 0.00000 0.00281 0.00279 1.80623 A2 2.08826 -0.00003 0.00000 -0.00013 -0.00013 2.08814 A3 2.07488 -0.00004 0.00000 -0.00146 -0.00146 2.07342 A4 1.76392 0.00000 0.00000 0.00113 0.00114 1.76506 A5 1.59437 -0.00002 0.00000 -0.00105 -0.00104 1.59333 A6 2.00197 0.00002 0.00000 0.00001 0.00001 2.00197 A7 2.12427 -0.00034 0.00000 -0.00257 -0.00258 2.12169 A8 2.04984 0.00016 0.00000 0.00108 0.00108 2.05092 A9 2.05020 0.00012 0.00000 0.00022 0.00023 2.05043 A10 1.80360 0.00016 0.00000 0.00048 0.00047 1.80406 A11 2.08945 -0.00010 0.00000 0.00061 0.00061 2.09006 A12 2.07378 -0.00003 0.00000 -0.00241 -0.00241 2.07138 A13 1.76385 0.00000 0.00000 -0.00083 -0.00082 1.76303 A14 1.59524 0.00000 0.00000 0.00187 0.00187 1.59711 A15 2.00132 0.00005 0.00000 0.00102 0.00102 2.00233 A16 1.80394 0.00012 0.00000 0.00118 0.00115 1.80509 A17 1.59468 0.00002 0.00000 -0.00068 -0.00067 1.59401 A18 1.76394 0.00004 0.00000 0.00228 0.00229 1.76623 A19 2.07541 -0.00006 0.00000 0.00092 0.00092 2.07632 A20 2.08815 -0.00008 0.00000 -0.00281 -0.00281 2.08535 A21 2.00111 0.00005 0.00000 0.00058 0.00058 2.00169 A22 2.12522 -0.00033 0.00000 -0.00040 -0.00041 2.12481 A23 2.04972 0.00011 0.00000 -0.00095 -0.00095 2.04876 A24 2.04911 0.00017 0.00000 -0.00002 -0.00002 2.04909 A25 1.80280 0.00015 0.00000 0.00169 0.00169 1.80449 A26 1.59514 -0.00003 0.00000 0.00128 0.00128 1.59643 A27 1.76346 -0.00001 0.00000 -0.00064 -0.00063 1.76283 A28 2.07537 -0.00006 0.00000 -0.00109 -0.00109 2.07428 A29 2.08797 -0.00002 0.00000 -0.00012 -0.00013 2.08784 A30 2.00199 0.00002 0.00000 0.00000 0.00000 2.00200 D1 1.13072 -0.00010 0.00000 -0.00582 -0.00582 1.12490 D2 -1.63971 0.00003 0.00000 -0.00207 -0.00207 -1.64177 D3 3.07173 -0.00003 0.00000 -0.00250 -0.00250 3.06923 D4 0.30130 0.00010 0.00000 0.00125 0.00125 0.30256 D5 -0.59911 -0.00014 0.00000 -0.00577 -0.00576 -0.60487 D6 2.91366 -0.00001 0.00000 -0.00202 -0.00201 2.91165 D7 0.00203 -0.00001 0.00000 0.00855 0.00856 0.01058 D8 -2.09542 0.00004 0.00000 0.00903 0.00904 -2.08638 D9 2.17168 0.00002 0.00000 0.00881 0.00882 2.18050 D10 -2.16840 -0.00002 0.00000 0.00709 0.00710 -2.16131 D11 2.01733 0.00002 0.00000 0.00758 0.00758 2.02491 D12 0.00125 0.00001 0.00000 0.00736 0.00736 0.00861 D13 2.09885 -0.00003 0.00000 0.00719 0.00719 2.10604 D14 0.00140 0.00001 0.00000 0.00767 0.00767 0.00908 D15 -2.01468 -0.00001 0.00000 0.00745 0.00746 -2.00722 D16 -1.13351 0.00010 0.00000 -0.00298 -0.00297 -1.13647 D17 -3.07511 0.00004 0.00000 -0.00258 -0.00257 -3.07768 D18 0.59709 0.00019 0.00000 -0.00126 -0.00126 0.59583 D19 1.63684 -0.00002 0.00000 -0.00655 -0.00655 1.63029 D20 -0.30476 -0.00008 0.00000 -0.00615 -0.00615 -0.31091 D21 -2.91575 0.00007 0.00000 -0.00484 -0.00484 -2.92058 D22 0.00328 0.00000 0.00000 0.01139 0.01139 0.01467 D23 2.10082 -0.00004 0.00000 0.01234 0.01235 2.11317 D24 -2.16724 0.00003 0.00000 0.01306 0.01306 -2.15418 D25 2.17505 -0.00005 0.00000 0.01191 0.01191 2.18696 D26 -2.01059 -0.00009 0.00000 0.01286 0.01286 -1.99773 D27 0.00453 -0.00002 0.00000 0.01357 0.01358 0.01811 D28 -2.09268 0.00000 0.00000 0.01328 0.01328 -2.07940 D29 0.00486 -0.00004 0.00000 0.01423 0.01423 0.01909 D30 2.01999 0.00003 0.00000 0.01495 0.01495 2.03493 D31 1.13013 -0.00010 0.00000 -0.00855 -0.00855 1.12159 D32 -1.63924 0.00001 0.00000 -0.00439 -0.00438 -1.64362 D33 -0.60053 -0.00017 0.00000 -0.00875 -0.00874 -0.60927 D34 2.91328 -0.00007 0.00000 -0.00458 -0.00458 2.90870 D35 3.07147 0.00000 0.00000 -0.00622 -0.00622 3.06525 D36 0.30209 0.00010 0.00000 -0.00205 -0.00206 0.30004 D37 -1.13227 0.00010 0.00000 -0.00168 -0.00166 -1.13394 D38 0.59825 0.00014 0.00000 0.00050 0.00051 0.59876 D39 -3.07213 0.00002 0.00000 -0.00201 -0.00200 -3.07412 D40 1.63722 -0.00001 0.00000 -0.00603 -0.00602 1.63120 D41 -2.91544 0.00002 0.00000 -0.00385 -0.00385 -2.91928 D42 -0.30263 -0.00009 0.00000 -0.00636 -0.00635 -0.30898 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.022252 0.001800 NO RMS Displacement 0.006672 0.001200 NO Predicted change in Energy=-4.627282D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170503 1.206545 1.071695 2 6 0 -0.417389 -0.002389 1.390280 3 6 0 0.182494 -1.204594 1.070307 4 6 0 0.174332 -1.207403 -1.072182 5 6 0 -0.410116 0.002292 -1.392162 6 6 0 0.186013 1.205526 -1.068550 7 1 0 -0.353366 2.121785 1.274783 8 1 0 -1.479427 -0.008122 1.564372 9 1 0 -1.471616 0.007481 -1.570715 10 1 0 1.257787 1.274806 -1.088344 11 1 0 -0.327167 2.125391 -1.277670 12 1 0 1.241233 1.285573 1.103614 13 1 0 -0.327183 -2.126581 1.278631 14 1 0 1.254470 -1.268403 1.094574 15 1 0 1.244820 -1.291744 -1.101084 16 1 0 -0.353269 -2.120078 -1.277547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381534 0.000000 3 C 2.411169 1.381137 0.000000 4 C 3.228524 2.804624 2.142507 0.000000 5 C 2.803200 2.782456 2.805622 1.381061 0.000000 6 C 2.140301 2.805173 3.222328 2.412960 1.381255 7 H 1.073940 2.128275 3.375464 4.107336 3.407061 8 H 2.107229 1.076227 2.106568 3.335358 3.143983 9 H 3.334162 3.143085 3.343681 2.105617 1.076425 10 H 2.419218 3.252848 3.458823 2.708412 2.119787 11 H 2.571278 3.413729 4.106282 3.376573 2.127801 12 H 1.074117 2.119446 2.706099 3.476679 3.256173 13 H 3.376424 2.129036 1.073885 2.573466 3.416447 14 H 2.702013 2.117864 1.074148 2.421828 3.251057 15 H 3.480887 3.260717 2.418899 1.074194 2.120865 16 H 4.106056 3.406761 2.576349 1.074018 2.126223 6 7 8 9 10 6 C 0.000000 7 H 2.573261 0.000000 8 H 3.343487 2.426599 0.000000 9 H 2.105995 3.717207 3.135136 0.000000 10 H 1.074193 2.982878 4.021834 3.047693 0.000000 11 H 1.073889 2.552590 3.735878 2.425115 1.808706 12 H 2.416235 1.808672 3.047612 4.018097 2.192047 13 H 4.107987 4.248448 2.428411 3.739347 4.436681 14 H 3.455579 3.756459 3.046837 4.020347 3.351575 15 H 2.712653 4.455460 4.021674 3.047551 2.566615 16 H 3.375522 4.950535 3.715521 2.421396 3.762518 11 12 13 14 15 11 H 0.000000 12 H 2.972488 0.000000 13 H 4.961244 3.759436 0.000000 14 H 4.432489 2.554027 1.808860 0.000000 15 H 3.765520 3.391648 2.971732 2.195804 0.000000 16 H 4.245550 4.450936 2.556319 2.989504 1.808636 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 -1.078080 -1.200608 -0.172538 2 6 0 -1.391102 0.010058 0.414778 3 6 0 -1.063359 1.210487 -0.184466 4 6 0 1.079094 1.201468 -0.172239 5 6 0 1.391281 -0.009984 0.412785 6 6 0 1.062163 -1.211404 -0.183987 7 1 0 -1.287212 -2.114721 0.350921 8 1 0 -1.567175 0.016736 1.476484 9 1 0 1.567788 -0.016173 1.474622 10 1 0 1.083609 -1.280777 -1.255723 11 1 0 1.265228 -2.132417 0.329567 12 1 0 -1.108403 -1.279444 -1.243329 13 1 0 -1.267557 2.133602 0.324837 14 1 0 -1.085239 1.274444 -1.256486 15 1 0 1.110492 1.285664 -1.242668 16 1 0 1.288492 2.112988 0.355774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5373889 3.7535846 2.3787450 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8034621956 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= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\Boat TS\opt_chair_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000005 -0.000023 0.002736 Ang= 0.31 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=4724547. 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) = -231.602792517 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 0.000070334 0.000259649 -0.000280921 2 6 -0.000144205 -0.000216767 -0.000550295 3 6 -0.000026088 0.000016252 0.000272779 4 6 0.000086651 -0.000390013 -0.000162283 5 6 -0.000397186 -0.000005550 0.000500491 6 6 0.000022864 0.000289230 0.000163945 7 1 0.000036619 0.000009244 0.000025779 8 1 -0.000070715 0.000032012 0.000137501 9 1 0.000017876 0.000052585 -0.000090713 10 1 0.000056638 0.000036813 -0.000037955 11 1 0.000025526 0.000061612 0.000017496 12 1 0.000083435 0.000094330 0.000025736 13 1 -0.000083717 0.000016752 -0.000121585 14 1 0.000119901 -0.000243942 -0.000156168 15 1 0.000028763 0.000086560 0.000174076 16 1 0.000173305 -0.000098767 0.000082117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550295 RMS 0.000181064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420841 RMS 0.000115019 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07128 0.00175 0.00979 0.02204 0.02473 Eigenvalues --- 0.04102 0.04472 0.04676 0.05089 0.05657 Eigenvalues --- 0.06154 0.06450 0.06864 0.07130 0.07345 Eigenvalues --- 0.07607 0.07801 0.08118 0.08223 0.08777 Eigenvalues --- 0.09527 0.09942 0.11811 0.14923 0.14998 Eigenvalues --- 0.16162 0.19258 0.23003 0.36436 0.36446 Eigenvalues --- 0.36694 0.36701 0.36705 0.36732 0.36737 Eigenvalues --- 0.36739 0.36741 0.36761 0.43277 0.43656 Eigenvalues --- 0.46511 0.499131000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R7 R10 R5 R13 1 0.57208 -0.54257 0.13902 0.13250 -0.13055 R1 D34 D21 D38 D5 1 -0.12919 -0.12572 0.12427 -0.12076 0.11798 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02522 -0.12919 -0.00017 -0.07128 2 R2 -0.63328 0.57208 -0.00016 0.00175 3 R3 0.00173 -0.00210 0.00016 0.00979 4 R4 0.00144 -0.00559 0.00007 0.02204 5 R5 -0.02483 0.13250 0.00002 0.02473 6 R6 0.00000 0.00042 -0.00004 0.04102 7 R7 0.63355 -0.54257 0.00002 0.04472 8 R8 -0.00173 0.00223 0.00010 0.04676 9 R9 -0.00144 0.00508 -0.00011 0.05089 10 R10 -0.02537 0.13902 0.00003 0.05657 11 R11 -0.00144 0.00102 0.00011 0.06154 12 R12 -0.00173 0.00071 0.00001 0.06450 13 R13 0.02497 -0.13055 -0.00002 0.06864 14 R14 0.00000 -0.00042 0.00008 0.07130 15 R15 0.00144 -0.00177 -0.00006 0.07345 16 R16 0.00173 -0.00380 -0.00013 0.07607 17 A1 0.12240 -0.09854 -0.00012 0.07801 18 A2 0.02773 0.03141 -0.00027 0.08118 19 A3 -0.04027 0.04344 0.00018 0.08223 20 A4 -0.06114 0.00430 0.00001 0.08777 21 A5 0.00835 -0.09970 -0.00022 0.09527 22 A6 -0.02850 0.02478 -0.00031 0.09942 23 A7 -0.00082 -0.00242 0.00005 0.11811 24 A8 0.00308 0.00960 0.00005 0.14923 25 A9 -0.00226 -0.00498 0.00000 0.14998 26 A10 -0.12241 0.09933 0.00009 0.16162 27 A11 -0.02723 -0.04231 -0.00001 0.19258 28 A12 0.03980 -0.04701 0.00043 0.23003 29 A13 0.06106 0.00490 -0.00003 0.36436 30 A14 -0.00840 0.10433 0.00007 0.36446 31 A15 0.02833 -0.01693 0.00004 0.36694 32 A16 -0.12247 0.08992 -0.00002 0.36701 33 A17 -0.00800 0.11487 0.00000 0.36705 34 A18 0.06087 0.00501 0.00009 0.36732 35 A19 0.04017 -0.05249 0.00005 0.36737 36 A20 -0.02748 -0.04478 0.00003 0.36739 37 A21 0.02839 -0.00922 0.00007 0.36741 38 A22 0.00081 -0.00073 0.00012 0.36761 39 A23 -0.00315 -0.00866 0.00007 0.43277 40 A24 0.00236 0.01314 -0.00011 0.43656 41 A25 0.12250 -0.10268 0.00018 0.46511 42 A26 0.00799 -0.09478 0.00068 0.49913 43 A27 -0.06080 0.00096 0.000001000.00000 44 A28 -0.03979 0.04162 0.000001000.00000 45 A29 0.02730 0.04095 0.000001000.00000 46 A30 -0.02840 0.01772 0.000001000.00000 47 D1 0.06195 -0.04475 0.000001000.00000 48 D2 0.06239 -0.05038 0.000001000.00000 49 D3 0.08536 -0.09379 0.000001000.00000 50 D4 0.08579 -0.09941 0.000001000.00000 51 D5 -0.00749 0.11798 0.000001000.00000 52 D6 -0.00705 0.11236 0.000001000.00000 53 D7 0.00076 -0.00298 0.000001000.00000 54 D8 0.01932 -0.00159 0.000001000.00000 55 D9 0.05401 0.00170 0.000001000.00000 56 D10 -0.05317 0.00021 0.000001000.00000 57 D11 -0.03461 0.00160 0.000001000.00000 58 D12 0.00008 0.00489 0.000001000.00000 59 D13 -0.01857 -0.00292 0.000001000.00000 60 D14 -0.00001 -0.00153 0.000001000.00000 61 D15 0.03468 0.00176 0.000001000.00000 62 D16 0.06173 -0.05154 0.000001000.00000 63 D17 0.08495 -0.10754 0.000001000.00000 64 D18 -0.00769 0.11566 0.000001000.00000 65 D19 0.06239 -0.04293 0.000001000.00000 66 D20 0.08561 -0.09894 0.000001000.00000 67 D21 -0.00703 0.12427 0.000001000.00000 68 D22 -0.00055 -0.00276 0.000001000.00000 69 D23 0.01864 -0.00921 0.000001000.00000 70 D24 0.05325 0.00840 0.000001000.00000 71 D25 -0.05369 -0.00769 0.000001000.00000 72 D26 -0.03450 -0.01414 0.000001000.00000 73 D27 0.00011 0.00346 0.000001000.00000 74 D28 -0.01907 -0.00064 0.000001000.00000 75 D29 0.00012 -0.00709 0.000001000.00000 76 D30 0.03473 0.01051 0.000001000.00000 77 D31 -0.06188 0.06140 0.000001000.00000 78 D32 -0.06238 0.04747 0.000001000.00000 79 D33 0.00772 -0.11179 0.000001000.00000 80 D34 0.00722 -0.12572 0.000001000.00000 81 D35 -0.08507 0.10923 0.000001000.00000 82 D36 -0.08557 0.09530 0.000001000.00000 83 D37 -0.06164 0.03943 0.000001000.00000 84 D38 0.00783 -0.12076 0.000001000.00000 85 D39 -0.08492 0.09084 0.000001000.00000 86 D40 -0.06226 0.04890 0.000001000.00000 87 D41 0.00720 -0.11129 0.000001000.00000 88 D42 -0.08555 0.10031 0.000001000.00000 RFO step: Lambda0=4.156114393D-07 Lambda=-2.35047562D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01165180 RMS(Int)= 0.00005611 Iteration 2 RMS(Cart)= 0.00007284 RMS(Int)= 0.00001661 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 0.00038 0.00000 -0.00053 -0.00053 2.61019 R2 4.04458 -0.00035 0.00000 0.00139 0.00140 4.04598 R3 2.02945 -0.00001 0.00000 -0.00009 -0.00009 2.02936 R4 2.02979 0.00009 0.00000 0.00023 0.00023 2.03002 R5 2.60997 0.00013 0.00000 0.00002 0.00002 2.61000 R6 2.03378 0.00009 0.00000 0.00028 0.00028 2.03406 R7 4.04875 -0.00029 0.00000 -0.00192 -0.00192 4.04683 R8 2.02935 0.00000 0.00000 0.00002 0.00002 2.02936 R9 2.02985 0.00013 0.00000 0.00022 0.00022 2.03006 R10 2.60983 0.00042 0.00000 -0.00013 -0.00013 2.60969 R11 2.02993 0.00002 0.00000 0.00015 0.00015 2.03009 R12 2.02960 -0.00002 0.00000 -0.00026 -0.00026 2.02934 R13 2.61019 0.00033 0.00000 0.00035 0.00035 2.61054 R14 2.03415 0.00000 0.00000 -0.00011 -0.00011 2.03403 R15 2.02993 0.00006 0.00000 0.00001 0.00001 2.02994 R16 2.02936 0.00004 0.00000 0.00004 0.00004 2.02940 A1 1.80623 -0.00008 0.00000 -0.00205 -0.00210 1.80413 A2 2.08814 0.00001 0.00000 0.00033 0.00034 2.08847 A3 2.07342 0.00004 0.00000 0.00066 0.00066 2.07408 A4 1.76506 0.00002 0.00000 -0.00188 -0.00185 1.76320 A5 1.59333 0.00006 0.00000 0.00233 0.00234 1.59566 A6 2.00197 -0.00005 0.00000 -0.00007 -0.00007 2.00190 A7 2.12169 0.00022 0.00000 0.00162 0.00159 2.12328 A8 2.05092 -0.00013 0.00000 -0.00072 -0.00070 2.05022 A9 2.05043 -0.00005 0.00000 -0.00013 -0.00011 2.05032 A10 1.80406 -0.00007 0.00000 0.00047 0.00041 1.80448 A11 2.09006 0.00004 0.00000 -0.00294 -0.00293 2.08713 A12 2.07138 0.00011 0.00000 0.00344 0.00345 2.07483 A13 1.76303 -0.00005 0.00000 0.00207 0.00210 1.76514 A14 1.59711 -0.00008 0.00000 -0.00264 -0.00263 1.59448 A15 2.00233 -0.00005 0.00000 -0.00036 -0.00036 2.00197 A16 1.80509 -0.00013 0.00000 -0.00099 -0.00105 1.80403 A17 1.59401 -0.00002 0.00000 0.00171 0.00172 1.59574 A18 1.76623 -0.00004 0.00000 -0.00298 -0.00295 1.76329 A19 2.07632 0.00004 0.00000 -0.00225 -0.00224 2.07408 A20 2.08535 0.00009 0.00000 0.00337 0.00338 2.08873 A21 2.00169 -0.00004 0.00000 -0.00008 -0.00009 2.00160 A22 2.12481 0.00021 0.00000 -0.00140 -0.00143 2.12338 A23 2.04876 -0.00005 0.00000 0.00146 0.00146 2.05023 A24 2.04909 -0.00011 0.00000 0.00091 0.00092 2.05001 A25 1.80449 -0.00011 0.00000 0.00018 0.00013 1.80462 A26 1.59643 0.00006 0.00000 -0.00194 -0.00193 1.59450 A27 1.76283 0.00002 0.00000 0.00149 0.00152 1.76435 A28 2.07428 0.00001 0.00000 0.00073 0.00073 2.07501 A29 2.08784 0.00005 0.00000 -0.00035 -0.00034 2.08749 A30 2.00200 -0.00004 0.00000 -0.00027 -0.00027 2.00172 D1 1.12490 0.00011 0.00000 0.00853 0.00851 1.13340 D2 -1.64177 -0.00001 0.00000 0.00623 0.00623 -1.63555 D3 3.06923 0.00008 0.00000 0.00490 0.00488 3.07411 D4 0.30256 -0.00004 0.00000 0.00260 0.00260 0.30516 D5 -0.60487 0.00007 0.00000 0.00676 0.00676 -0.59811 D6 2.91165 -0.00005 0.00000 0.00447 0.00448 2.91613 D7 0.01058 -0.00002 0.00000 -0.01629 -0.01629 -0.00570 D8 -2.08638 -0.00003 0.00000 -0.01652 -0.01651 -2.10290 D9 2.18050 -0.00001 0.00000 -0.01598 -0.01597 2.16453 D10 -2.16131 0.00000 0.00000 -0.01503 -0.01503 -2.17634 D11 2.02491 -0.00001 0.00000 -0.01526 -0.01526 2.00966 D12 0.00861 0.00001 0.00000 -0.01472 -0.01472 -0.00611 D13 2.10604 0.00003 0.00000 -0.01527 -0.01527 2.09077 D14 0.00908 0.00002 0.00000 -0.01550 -0.01550 -0.00642 D15 -2.00722 0.00004 0.00000 -0.01496 -0.01496 -2.02218 D16 -1.13647 -0.00006 0.00000 0.00845 0.00846 -1.12801 D17 -3.07768 0.00004 0.00000 0.00693 0.00695 -3.07073 D18 0.59583 -0.00016 0.00000 0.00672 0.00672 0.60256 D19 1.63029 0.00005 0.00000 0.01062 0.01063 1.64092 D20 -0.31091 0.00014 0.00000 0.00910 0.00911 -0.30180 D21 -2.92058 -0.00005 0.00000 0.00890 0.00889 -2.91170 D22 0.01467 -0.00004 0.00000 -0.02019 -0.02019 -0.00552 D23 2.11317 -0.00002 0.00000 -0.02220 -0.02221 2.09096 D24 -2.15418 -0.00007 0.00000 -0.02225 -0.02225 -2.17643 D25 2.18696 -0.00005 0.00000 -0.02237 -0.02237 2.16459 D26 -1.99773 -0.00003 0.00000 -0.02438 -0.02438 -2.02212 D27 0.01811 -0.00008 0.00000 -0.02443 -0.02443 -0.00632 D28 -2.07940 -0.00012 0.00000 -0.02309 -0.02309 -2.10249 D29 0.01909 -0.00011 0.00000 -0.02510 -0.02510 -0.00601 D30 2.03493 -0.00016 0.00000 -0.02515 -0.02515 2.00978 D31 1.12159 0.00011 0.00000 0.01156 0.01155 1.13314 D32 -1.64362 0.00001 0.00000 0.00845 0.00845 -1.63517 D33 -0.60927 0.00020 0.00000 0.01087 0.01087 -0.59840 D34 2.90870 0.00010 0.00000 0.00776 0.00777 2.91648 D35 3.06525 0.00001 0.00000 0.00877 0.00875 3.07400 D36 0.30004 -0.00009 0.00000 0.00566 0.00565 0.30569 D37 -1.13394 -0.00006 0.00000 0.00604 0.00607 -1.12787 D38 0.59876 -0.00005 0.00000 0.00409 0.00410 0.60286 D39 -3.07412 -0.00003 0.00000 0.00423 0.00425 -3.06987 D40 1.63120 0.00006 0.00000 0.00927 0.00928 1.64049 D41 -2.91928 0.00006 0.00000 0.00732 0.00731 -2.91198 D42 -0.30898 0.00009 0.00000 0.00746 0.00746 -0.30152 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.040125 0.001800 NO RMS Displacement 0.011655 0.001200 NO Predicted change in Energy=-1.167372D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179225 1.204723 1.071037 2 6 0 -0.416477 -0.000122 1.389396 3 6 0 0.174024 -1.207281 1.070570 4 6 0 0.182796 -1.204756 -1.070899 5 6 0 -0.411739 -0.000125 -1.391102 6 6 0 0.177584 1.207339 -1.070000 7 1 0 -0.336563 2.123641 1.277907 8 1 0 -1.478410 0.002166 1.565135 9 1 0 -1.473133 -0.002327 -1.569979 10 1 0 1.248628 1.285300 -1.096181 11 1 0 -0.344015 2.123405 -1.275042 12 1 0 1.250798 1.275742 1.097015 13 1 0 -0.348120 -2.123210 1.274744 14 1 0 1.245073 -1.284819 1.100312 15 1 0 1.254485 -1.275791 -1.093381 16 1 0 -0.332036 -2.123799 -1.279531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381254 0.000000 3 C 2.412009 1.381150 0.000000 4 C 3.223893 2.804162 2.141488 0.000000 5 C 2.804109 2.780502 2.803599 1.380991 0.000000 6 C 2.141039 2.803480 3.226831 2.412100 1.381441 7 H 1.073891 2.128188 3.376200 4.106683 3.411692 8 H 2.106662 1.076378 2.106631 3.341398 3.142789 9 H 3.340992 3.142361 3.337295 2.106423 1.076364 10 H 2.418046 3.256222 3.473117 2.708693 2.120405 11 H 2.573295 3.407910 4.106547 3.375775 2.127778 12 H 1.074238 2.119699 2.706574 3.463141 3.253089 13 H 3.375607 2.127280 1.073893 2.574387 3.408558 14 H 2.708266 2.120086 1.074264 2.418470 3.256164 15 H 3.463212 3.253250 2.419664 1.074276 2.119496 16 H 4.106777 3.411790 2.572756 1.073881 2.128095 6 7 8 9 10 6 C 0.000000 7 H 2.572280 0.000000 8 H 3.337468 2.426307 0.000000 9 H 2.106690 3.731218 3.135122 0.000000 10 H 1.074196 2.975220 4.020667 3.048025 0.000000 11 H 1.073912 2.552960 3.721976 2.425002 1.808569 12 H 2.419177 1.808693 3.047902 4.020712 2.193217 13 H 4.106914 4.246867 2.424687 3.722398 4.448464 14 H 3.472842 3.761743 3.047909 4.020433 3.380844 15 H 2.706695 4.439660 4.021144 3.047747 2.561100 16 H 3.376403 4.957948 3.731759 2.426336 3.762190 11 12 13 14 15 11 H 0.000000 12 H 2.981378 0.000000 13 H 4.953298 3.760452 0.000000 14 H 4.447864 2.560569 1.808753 0.000000 15 H 3.760683 3.362762 2.982361 2.193732 0.000000 16 H 4.247223 4.439618 2.554325 2.975703 1.808540 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 -1.066473 -1.208613 -0.181053 2 6 0 -1.390201 -0.004929 0.414100 3 6 0 -1.074743 1.203376 -0.175867 4 6 0 1.066733 1.208601 -0.181003 5 6 0 1.390283 0.005137 0.414082 6 6 0 1.074554 -1.203481 -0.175778 7 1 0 -1.270891 -2.128274 0.334388 8 1 0 -1.567732 -0.007853 1.475733 9 1 0 1.567349 0.007986 1.475779 10 1 0 1.102835 -1.281348 -1.246775 11 1 0 1.282024 -2.118800 0.346175 12 1 0 -1.090374 -1.279726 -1.252669 13 1 0 -1.283117 2.118560 0.345924 14 1 0 -1.102947 1.280806 -1.246965 15 1 0 1.090777 1.279717 -1.252653 16 1 0 1.271163 2.128393 0.334176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368428 3.7554581 2.3795514 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8195218553 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\Boat TS\opt_chair_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000006 0.000021 -0.004596 Ang= 0.53 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=4724547. 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) = -231.602800543 A.U. after 11 cycles NFock= 11 Conv=0.15D-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 -0.000033144 0.000219677 -0.000147133 2 6 -0.000034852 0.000081000 -0.000056585 3 6 0.000024382 -0.000237468 0.000025198 4 6 0.000103208 -0.000321695 -0.000011152 5 6 -0.000073779 0.000154819 0.000093370 6 6 -0.000052351 0.000169524 0.000168092 7 1 -0.000006453 0.000030463 -0.000006052 8 1 0.000017125 0.000004670 -0.000011030 9 1 0.000004502 -0.000008929 -0.000008205 10 1 0.000023515 -0.000033675 0.000014523 11 1 0.000039955 0.000050169 -0.000023205 12 1 0.000009674 0.000030822 0.000001257 13 1 0.000058884 -0.000100483 -0.000054523 14 1 -0.000029091 0.000005562 -0.000065330 15 1 -0.000007399 -0.000019751 0.000052602 16 1 -0.000044173 -0.000024706 0.000028172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321695 RMS 0.000090045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318068 RMS 0.000073841 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07189 0.00293 0.00922 0.02175 0.02469 Eigenvalues --- 0.04040 0.04471 0.04679 0.05052 0.05661 Eigenvalues --- 0.06122 0.06450 0.06860 0.07146 0.07379 Eigenvalues --- 0.07611 0.07876 0.08091 0.08221 0.08772 Eigenvalues --- 0.09586 0.10080 0.11782 0.14932 0.15009 Eigenvalues --- 0.16146 0.19247 0.23158 0.36437 0.36448 Eigenvalues --- 0.36693 0.36701 0.36705 0.36734 0.36737 Eigenvalues --- 0.36739 0.36745 0.36775 0.43198 0.43637 Eigenvalues --- 0.46516 0.502271000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R7 R10 R5 R13 1 0.57161 -0.54146 0.14234 0.13452 -0.13285 R1 D34 D21 D38 D5 1 -0.13101 -0.12792 0.12392 -0.12362 0.12173 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02502 -0.13101 -0.00005 -0.07189 2 R2 -0.63339 0.57161 0.00009 0.00293 3 R3 0.00173 -0.00257 -0.00001 0.00922 4 R4 0.00144 -0.00430 0.00000 0.02175 5 R5 -0.02518 0.13452 0.00001 0.02469 6 R6 0.00000 0.00083 0.00004 0.04040 7 R7 0.63346 -0.54146 -0.00002 0.04471 8 R8 -0.00173 0.00199 -0.00001 0.04679 9 R9 -0.00144 0.00583 -0.00004 0.05052 10 R10 -0.02503 0.14234 -0.00003 0.05661 11 R11 -0.00144 0.00136 0.00003 0.06122 12 R12 -0.00173 0.00024 0.00002 0.06450 13 R13 0.02518 -0.13285 -0.00001 0.06860 14 R14 0.00000 -0.00067 0.00009 0.07146 15 R15 0.00144 -0.00131 0.00003 0.07379 16 R16 0.00173 -0.00330 0.00000 0.07611 17 A1 0.12246 -0.09936 0.00001 0.07876 18 A2 0.02745 0.03398 -0.00007 0.08091 19 A3 -0.03989 0.04311 0.00004 0.08221 20 A4 -0.06095 0.00484 -0.00003 0.08772 21 A5 0.00814 -0.09881 0.00007 0.09586 22 A6 -0.02839 0.02169 -0.00013 0.10080 23 A7 0.00037 -0.00387 0.00002 0.11782 24 A8 0.00248 0.01114 -0.00001 0.14932 25 A9 -0.00284 -0.00360 0.00000 0.15009 26 A10 -0.12244 0.09673 -0.00001 0.16146 27 A11 -0.02752 -0.04222 0.00001 0.19247 28 A12 0.04007 -0.04708 0.00033 0.23158 29 A13 0.06096 0.00506 0.00000 0.36437 30 A14 -0.00815 0.10527 -0.00001 0.36448 31 A15 0.02840 -0.01611 0.00002 0.36693 32 A16 -0.12244 0.08760 -0.00001 0.36701 33 A17 -0.00814 0.11658 0.00000 0.36705 34 A18 0.06096 0.00579 0.00001 0.36734 35 A19 0.03986 -0.05241 0.00002 0.36737 36 A20 -0.02740 -0.04378 0.00002 0.36739 37 A21 0.02837 -0.00983 0.00002 0.36745 38 A22 -0.00036 0.00198 -0.00007 0.36775 39 A23 -0.00250 -0.00946 0.00015 0.43198 40 A24 0.00285 0.01266 0.00009 0.43637 41 A25 0.12242 -0.10538 0.00001 0.46516 42 A26 0.00813 -0.09250 0.00053 0.50227 43 A27 -0.06096 0.00081 0.000001000.00000 44 A28 -0.04008 0.04285 0.000001000.00000 45 A29 0.02760 0.04261 0.000001000.00000 46 A30 -0.02842 0.01507 0.000001000.00000 47 D1 0.06179 -0.04070 0.000001000.00000 48 D2 0.06236 -0.05115 0.000001000.00000 49 D3 0.08503 -0.08835 0.000001000.00000 50 D4 0.08560 -0.09880 0.000001000.00000 51 D5 -0.00773 0.12173 0.000001000.00000 52 D6 -0.00717 0.11128 0.000001000.00000 53 D7 -0.00029 -0.00099 0.000001000.00000 54 D8 0.01879 -0.00137 0.000001000.00000 55 D9 0.05339 0.00420 0.000001000.00000 56 D10 -0.05369 -0.00089 0.000001000.00000 57 D11 -0.03460 -0.00128 0.000001000.00000 58 D12 0.00000 0.00429 0.000001000.00000 59 D13 -0.01907 -0.00123 0.000001000.00000 60 D14 0.00001 -0.00162 0.000001000.00000 61 D15 0.03461 0.00396 0.000001000.00000 62 D16 0.06189 -0.05688 0.000001000.00000 63 D17 0.08510 -0.11098 0.000001000.00000 64 D18 -0.00768 0.11047 0.000001000.00000 65 D19 0.06240 -0.04344 0.000001000.00000 66 D20 0.08561 -0.09753 0.000001000.00000 67 D21 -0.00716 0.12392 0.000001000.00000 68 D22 0.00029 0.00029 0.000001000.00000 69 D23 0.01905 -0.00598 0.000001000.00000 70 D24 0.05364 0.01119 0.000001000.00000 71 D25 -0.05339 -0.00537 0.000001000.00000 72 D26 -0.03464 -0.01164 0.000001000.00000 73 D27 -0.00004 0.00553 0.000001000.00000 74 D28 -0.01879 0.00286 0.000001000.00000 75 D29 -0.00003 -0.00341 0.000001000.00000 76 D30 0.03456 0.01376 0.000001000.00000 77 D31 -0.06177 0.06373 0.000001000.00000 78 D32 -0.06236 0.04555 0.000001000.00000 79 D33 0.00776 -0.10974 0.000001000.00000 80 D34 0.00717 -0.12792 0.000001000.00000 81 D35 -0.08500 0.11172 0.000001000.00000 82 D36 -0.08559 0.09355 0.000001000.00000 83 D37 -0.06188 0.03515 0.000001000.00000 84 D38 0.00767 -0.12362 0.000001000.00000 85 D39 -0.08513 0.08784 0.000001000.00000 86 D40 -0.06238 0.04882 0.000001000.00000 87 D41 0.00717 -0.10995 0.000001000.00000 88 D42 -0.08563 0.10151 0.000001000.00000 RFO step: Lambda0=2.928232058D-08 Lambda=-4.19889195D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00375751 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61019 0.00021 0.00000 0.00040 0.00040 2.61059 R2 4.04598 -0.00018 0.00000 -0.00149 -0.00149 4.04449 R3 2.02936 0.00003 0.00000 0.00007 0.00007 2.02943 R4 2.03002 0.00001 0.00000 0.00001 0.00001 2.03002 R5 2.61000 0.00032 0.00000 0.00059 0.00059 2.61059 R6 2.03406 -0.00002 0.00000 -0.00001 -0.00001 2.03405 R7 4.04683 -0.00013 0.00000 -0.00257 -0.00257 4.04426 R8 2.02936 0.00005 0.00000 0.00009 0.00009 2.02945 R9 2.03006 -0.00003 0.00000 -0.00001 -0.00001 2.03005 R10 2.60969 0.00032 0.00000 0.00089 0.00090 2.61059 R11 2.03009 -0.00001 0.00000 -0.00005 -0.00005 2.03004 R12 2.02934 0.00004 0.00000 0.00011 0.00011 2.02945 R13 2.61054 0.00017 0.00000 0.00004 0.00004 2.61058 R14 2.03403 0.00000 0.00000 0.00000 0.00000 2.03403 R15 2.02994 0.00002 0.00000 0.00009 0.00009 2.03002 R16 2.02940 0.00003 0.00000 0.00004 0.00004 2.02944 A1 1.80413 -0.00006 0.00000 0.00012 0.00012 1.80425 A2 2.08847 0.00004 0.00000 -0.00039 -0.00039 2.08808 A3 2.07408 -0.00001 0.00000 0.00042 0.00042 2.07449 A4 1.76320 0.00001 0.00000 0.00073 0.00074 1.76394 A5 1.59566 0.00002 0.00000 -0.00066 -0.00066 1.59501 A6 2.00190 -0.00002 0.00000 -0.00012 -0.00012 2.00178 A7 2.12328 0.00019 0.00000 0.00077 0.00077 2.12405 A8 2.05022 -0.00009 0.00000 -0.00049 -0.00049 2.04973 A9 2.05032 -0.00009 0.00000 -0.00046 -0.00046 2.04986 A10 1.80448 -0.00006 0.00000 -0.00023 -0.00023 1.80424 A11 2.08713 0.00007 0.00000 0.00119 0.00119 2.08832 A12 2.07483 0.00001 0.00000 -0.00038 -0.00038 2.07445 A13 1.76514 -0.00003 0.00000 -0.00109 -0.00109 1.76405 A14 1.59448 -0.00002 0.00000 0.00047 0.00047 1.59496 A15 2.00197 -0.00003 0.00000 -0.00043 -0.00043 2.00154 A16 1.80403 -0.00006 0.00000 0.00027 0.00026 1.80430 A17 1.59574 -0.00002 0.00000 -0.00071 -0.00071 1.59502 A18 1.76329 0.00001 0.00000 0.00058 0.00058 1.76387 A19 2.07408 0.00001 0.00000 0.00033 0.00033 2.07441 A20 2.08873 0.00002 0.00000 -0.00051 -0.00051 2.08821 A21 2.00160 0.00000 0.00000 0.00012 0.00012 2.00172 A22 2.12338 0.00017 0.00000 0.00056 0.00055 2.12393 A23 2.05023 -0.00008 0.00000 -0.00027 -0.00026 2.04996 A24 2.05001 -0.00008 0.00000 -0.00025 -0.00025 2.04977 A25 1.80462 -0.00002 0.00000 -0.00041 -0.00042 1.80420 A26 1.59450 0.00001 0.00000 0.00055 0.00055 1.59505 A27 1.76435 0.00001 0.00000 -0.00037 -0.00037 1.76398 A28 2.07501 -0.00001 0.00000 -0.00073 -0.00073 2.07428 A29 2.08749 0.00002 0.00000 0.00076 0.00076 2.08826 A30 2.00172 -0.00001 0.00000 0.00007 0.00007 2.00179 D1 1.13340 0.00000 0.00000 -0.00316 -0.00316 1.13024 D2 -1.63555 -0.00001 0.00000 -0.00253 -0.00253 -1.63808 D3 3.07411 -0.00001 0.00000 -0.00235 -0.00235 3.07176 D4 0.30516 -0.00002 0.00000 -0.00172 -0.00172 0.30344 D5 -0.59811 0.00001 0.00000 -0.00259 -0.00259 -0.60070 D6 2.91613 0.00001 0.00000 -0.00196 -0.00196 2.91417 D7 -0.00570 0.00002 0.00000 0.00595 0.00594 0.00024 D8 -2.10290 0.00003 0.00000 0.00662 0.00662 -2.09628 D9 2.16453 0.00004 0.00000 0.00646 0.00646 2.17099 D10 -2.17634 0.00000 0.00000 0.00602 0.00602 -2.17032 D11 2.00966 0.00001 0.00000 0.00669 0.00669 2.01635 D12 -0.00611 0.00001 0.00000 0.00654 0.00654 0.00043 D13 2.09077 0.00001 0.00000 0.00621 0.00621 2.09698 D14 -0.00642 0.00002 0.00000 0.00688 0.00688 0.00046 D15 -2.02218 0.00003 0.00000 0.00673 0.00673 -2.01545 D16 -1.12801 0.00000 0.00000 -0.00239 -0.00239 -1.13040 D17 -3.07073 0.00004 0.00000 -0.00144 -0.00144 -3.07216 D18 0.60256 -0.00006 0.00000 -0.00209 -0.00209 0.60047 D19 1.64092 0.00000 0.00000 -0.00303 -0.00303 1.63789 D20 -0.30180 0.00004 0.00000 -0.00208 -0.00208 -0.30387 D21 -2.91170 -0.00005 0.00000 -0.00273 -0.00273 -2.91443 D22 -0.00552 0.00000 0.00000 0.00559 0.00559 0.00007 D23 2.09096 0.00000 0.00000 0.00578 0.00578 2.09674 D24 -2.17643 0.00000 0.00000 0.00581 0.00580 -2.17063 D25 2.16459 0.00005 0.00000 0.00635 0.00635 2.17093 D26 -2.02212 0.00005 0.00000 0.00653 0.00653 -2.01558 D27 -0.00632 0.00004 0.00000 0.00656 0.00656 0.00024 D28 -2.10249 0.00001 0.00000 0.00588 0.00588 -2.09661 D29 -0.00601 0.00001 0.00000 0.00607 0.00607 0.00006 D30 2.00978 0.00000 0.00000 0.00610 0.00610 2.01588 D31 1.13314 0.00000 0.00000 -0.00272 -0.00273 1.13041 D32 -1.63517 -0.00003 0.00000 -0.00280 -0.00280 -1.63797 D33 -0.59840 0.00005 0.00000 -0.00215 -0.00215 -0.60055 D34 2.91648 0.00003 0.00000 -0.00223 -0.00223 2.91425 D35 3.07400 -0.00002 0.00000 -0.00206 -0.00206 3.07193 D36 0.30569 -0.00005 0.00000 -0.00214 -0.00214 0.30355 D37 -1.12787 -0.00002 0.00000 -0.00266 -0.00266 -1.13052 D38 0.60286 -0.00003 0.00000 -0.00249 -0.00249 0.60036 D39 -3.06987 -0.00003 0.00000 -0.00227 -0.00227 -3.07214 D40 1.64049 0.00000 0.00000 -0.00258 -0.00258 1.63790 D41 -2.91198 -0.00001 0.00000 -0.00242 -0.00242 -2.91439 D42 -0.30152 0.00000 0.00000 -0.00219 -0.00219 -0.30371 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.011958 0.001800 NO RMS Displacement 0.003758 0.001200 NO Predicted change in Energy=-2.084703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176466 1.205969 1.070973 2 6 0 -0.416116 -0.000757 1.388945 3 6 0 0.176713 -1.207017 1.069678 4 6 0 0.180121 -1.205895 -1.070448 5 6 0 -0.411601 0.000728 -1.390406 6 6 0 0.180169 1.207010 -1.069276 7 1 0 -0.342891 2.123188 1.276654 8 1 0 -1.478102 -0.000889 1.564334 9 1 0 -1.472995 0.000944 -1.569295 10 1 0 1.251559 1.281414 -1.093434 11 1 0 -0.338073 2.124649 -1.275905 12 1 0 1.247732 1.280840 1.098870 13 1 0 -0.342106 -2.124716 1.274627 14 1 0 1.248024 -1.281593 1.097299 15 1 0 1.251498 -1.280505 -1.094804 16 1 0 -0.338278 -2.123285 -1.277813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381466 0.000000 3 C 2.412987 1.381463 0.000000 4 C 3.225335 2.802939 2.140129 0.000000 5 C 2.803001 2.779354 2.802993 1.381465 0.000000 6 C 2.140253 2.803053 3.225316 2.412904 1.381460 7 H 1.073931 2.128172 3.376847 4.106729 3.409218 8 H 2.106539 1.076372 2.106619 3.338236 3.141324 9 H 3.338237 3.141365 3.338395 2.106680 1.076364 10 H 2.417886 3.253814 3.467944 2.708359 2.120012 11 H 2.572267 3.409525 4.106916 3.376871 2.128276 12 H 1.074242 2.120148 2.708758 3.468369 3.254008 13 H 3.376959 2.128320 1.073940 2.572222 3.409507 14 H 2.708670 2.120131 1.074258 2.417700 3.253825 15 H 3.468262 3.253875 2.417757 1.074249 2.120103 16 H 4.106786 3.409220 2.572057 1.073938 2.128259 6 7 8 9 10 6 C 0.000000 7 H 2.572230 0.000000 8 H 3.338381 2.425524 0.000000 9 H 2.106553 3.725652 3.133634 0.000000 10 H 1.074242 2.977948 4.019836 3.047825 0.000000 11 H 1.073933 2.552564 3.726196 2.425747 1.808666 12 H 2.417850 1.808657 3.047894 4.019900 2.192307 13 H 4.106951 4.247905 2.425914 3.726289 4.444007 14 H 3.468069 3.762408 3.047964 4.019896 3.371695 15 H 2.708529 4.444213 4.019845 3.047969 2.561920 16 H 3.376853 4.955589 3.725798 2.425880 3.762121 11 12 13 14 15 11 H 0.000000 12 H 2.977642 0.000000 13 H 4.956039 3.762484 0.000000 14 H 4.444129 2.562433 1.808539 0.000000 15 H 3.762261 3.372345 2.977662 2.192107 0.000000 16 H 4.247934 4.444336 2.552443 2.977576 1.808634 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 -1.069973 -1.206632 -0.178287 2 6 0 -1.389689 -0.000142 0.413837 3 6 0 -1.070208 1.206354 -0.178394 4 6 0 1.069921 1.206590 -0.178262 5 6 0 1.389665 0.000136 0.413919 6 6 0 1.070280 -1.206315 -0.178450 7 1 0 -1.275931 -2.124012 0.340677 8 1 0 -1.566835 -0.000183 1.475532 9 1 0 1.566799 -0.000028 1.475607 10 1 0 1.096257 -1.280642 -1.249803 11 1 0 1.276634 -2.123853 0.340081 12 1 0 -1.096050 -1.281459 -1.249602 13 1 0 -1.276596 2.123893 0.340137 14 1 0 -1.096105 1.280975 -1.249745 15 1 0 1.096002 1.281278 -1.249594 16 1 0 1.275847 2.124082 0.340531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344395 3.7587115 2.3800288 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8266294832 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\Boat TS\opt_chair_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000027 -0.000010 0.001496 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802433 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 -0.000011286 -0.000067142 -0.000022520 2 6 0.000002688 0.000017308 0.000040027 3 6 0.000032697 0.000036709 -0.000035096 4 6 -0.000012171 0.000033523 0.000042351 5 6 0.000009813 0.000030628 -0.000043576 6 6 0.000004990 -0.000076737 0.000017165 7 1 0.000006902 -0.000000755 0.000009068 8 1 -0.000001181 -0.000010219 0.000004395 9 1 -0.000005443 -0.000016029 -0.000002210 10 1 0.000003031 0.000017895 -0.000006232 11 1 -0.000001285 -0.000009462 -0.000002334 12 1 -0.000000280 0.000002467 0.000007580 13 1 -0.000018646 0.000020746 0.000001449 14 1 -0.000006402 0.000010418 0.000018048 15 1 -0.000004349 -0.000001563 -0.000014136 16 1 0.000000921 0.000012215 -0.000013978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076737 RMS 0.000023186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056025 RMS 0.000015690 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07270 0.00265 0.00882 0.01861 0.02467 Eigenvalues --- 0.03905 0.04469 0.04553 0.05062 0.05356 Eigenvalues --- 0.06134 0.06449 0.06859 0.07147 0.07365 Eigenvalues --- 0.07604 0.07977 0.08106 0.08241 0.08767 Eigenvalues --- 0.09636 0.10133 0.11701 0.14921 0.15008 Eigenvalues --- 0.16137 0.19242 0.23394 0.36435 0.36450 Eigenvalues --- 0.36694 0.36701 0.36704 0.36733 0.36737 Eigenvalues --- 0.36740 0.36745 0.36780 0.43022 0.43619 Eigenvalues --- 0.46511 0.505571000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R7 R10 R5 R13 1 0.57219 -0.53766 0.14219 0.13936 -0.13168 R1 D34 D38 D5 D21 1 -0.12987 -0.12654 -0.12399 0.12216 0.12210 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02510 -0.12987 0.00001 -0.07270 2 R2 -0.63348 0.57219 0.00000 0.00265 3 R3 0.00173 -0.00184 -0.00001 0.00882 4 R4 0.00144 -0.00631 0.00000 0.01861 5 R5 -0.02510 0.13936 0.00000 0.02467 6 R6 0.00000 -0.00136 0.00000 0.03905 7 R7 0.63345 -0.53766 0.00000 0.04469 8 R8 -0.00173 0.00295 0.00002 0.04553 9 R9 -0.00144 0.00365 0.00002 0.05062 10 R10 -0.02510 0.14219 -0.00001 0.05356 11 R11 -0.00144 0.00136 -0.00001 0.06134 12 R12 -0.00173 0.00169 -0.00001 0.06449 13 R13 0.02509 -0.13168 0.00000 0.06859 14 R14 0.00000 -0.00069 0.00000 0.07147 15 R15 0.00144 -0.00235 -0.00001 0.07365 16 R16 0.00173 -0.00353 0.00001 0.07604 17 A1 0.12242 -0.09885 -0.00002 0.07977 18 A2 0.02750 0.03607 0.00001 0.08106 19 A3 -0.03996 0.04051 0.00000 0.08241 20 A4 -0.06093 0.00228 0.00000 0.08767 21 A5 0.00811 -0.10100 0.00000 0.09636 22 A6 -0.02839 0.02432 0.00001 0.10133 23 A7 -0.00001 -0.00073 -0.00001 0.11701 24 A8 0.00269 0.00977 -0.00002 0.14921 25 A9 -0.00268 -0.00668 0.00001 0.15008 26 A10 -0.12242 0.09641 -0.00001 0.16137 27 A11 -0.02749 -0.04204 0.00001 0.19242 28 A12 0.03995 -0.04992 -0.00008 0.23394 29 A13 0.06094 0.00497 0.00000 0.36435 30 A14 -0.00811 0.10630 0.00000 0.36450 31 A15 0.02840 -0.01353 0.00000 0.36694 32 A16 -0.12242 0.08804 -0.00001 0.36701 33 A17 -0.00812 0.11472 0.00000 0.36704 34 A18 0.06094 0.00639 0.00000 0.36733 35 A19 0.03997 -0.05069 0.00000 0.36737 36 A20 -0.02751 -0.04383 -0.00001 0.36740 37 A21 0.02840 -0.01118 -0.00001 0.36745 38 A22 0.00001 0.00540 0.00001 0.36780 39 A23 -0.00269 -0.01207 0.00000 0.43022 40 A24 0.00268 0.01082 -0.00001 0.43619 41 A25 0.12242 -0.10422 0.00000 0.46511 42 A26 0.00813 -0.09513 -0.00011 0.50557 43 A27 -0.06094 0.00057 0.000001000.00000 44 A28 -0.03995 0.04198 0.000001000.00000 45 A29 0.02749 0.04264 0.000001000.00000 46 A30 -0.02839 0.01668 0.000001000.00000 47 D1 0.06177 -0.04349 0.000001000.00000 48 D2 0.06232 -0.04929 0.000001000.00000 49 D3 0.08505 -0.09295 0.000001000.00000 50 D4 0.08559 -0.09876 0.000001000.00000 51 D5 -0.00773 0.12216 0.000001000.00000 52 D6 -0.00718 0.11636 0.000001000.00000 53 D7 0.00000 -0.00131 0.000001000.00000 54 D8 0.01893 -0.00023 0.000001000.00000 55 D9 0.05353 0.00431 0.000001000.00000 56 D10 -0.05354 -0.00255 0.000001000.00000 57 D11 -0.03460 -0.00147 0.000001000.00000 58 D12 0.00000 0.00306 0.000001000.00000 59 D13 -0.01894 -0.00473 0.000001000.00000 60 D14 0.00000 -0.00365 0.000001000.00000 61 D15 0.03459 0.00089 0.000001000.00000 62 D16 0.06176 -0.05443 0.000001000.00000 63 D17 0.08506 -0.10839 0.000001000.00000 64 D18 -0.00773 0.11295 0.000001000.00000 65 D19 0.06231 -0.04528 0.000001000.00000 66 D20 0.08561 -0.09925 0.000001000.00000 67 D21 -0.00718 0.12210 0.000001000.00000 68 D22 -0.00001 0.00135 0.000001000.00000 69 D23 0.01893 -0.00365 0.000001000.00000 70 D24 0.05354 0.01182 0.000001000.00000 71 D25 -0.05355 -0.00437 0.000001000.00000 72 D26 -0.03461 -0.00937 0.000001000.00000 73 D27 -0.00001 0.00610 0.000001000.00000 74 D28 -0.01895 0.00662 0.000001000.00000 75 D29 -0.00001 0.00161 0.000001000.00000 76 D30 0.03459 0.01708 0.000001000.00000 77 D31 -0.06178 0.06024 0.000001000.00000 78 D32 -0.06232 0.04560 0.000001000.00000 79 D33 0.00772 -0.11190 0.000001000.00000 80 D34 0.00718 -0.12654 0.000001000.00000 81 D35 -0.08506 0.10921 0.000001000.00000 82 D36 -0.08561 0.09458 0.000001000.00000 83 D37 -0.06177 0.03737 0.000001000.00000 84 D38 0.00772 -0.12399 0.000001000.00000 85 D39 -0.08505 0.08962 0.000001000.00000 86 D40 -0.06232 0.04735 0.000001000.00000 87 D41 0.00718 -0.11401 0.000001000.00000 88 D42 -0.08560 0.09960 0.000001000.00000 RFO step: Lambda0=1.207025917D-09 Lambda=-9.60964928D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013335 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 -0.00006 0.00000 -0.00008 -0.00008 2.61051 R2 4.04449 0.00001 0.00000 -0.00010 -0.00010 4.04439 R3 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R4 2.03002 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61059 -0.00005 0.00000 -0.00009 -0.00009 2.61050 R6 2.03405 0.00000 0.00000 0.00000 0.00000 2.03405 R7 4.04426 0.00001 0.00000 0.00013 0.00013 4.04439 R8 2.02945 -0.00001 0.00000 -0.00002 -0.00002 2.02943 R9 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R10 2.61059 -0.00004 0.00000 -0.00010 -0.00010 2.61049 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02945 -0.00001 0.00000 -0.00002 -0.00002 2.02943 R13 2.61058 -0.00005 0.00000 -0.00007 -0.00007 2.61052 R14 2.03403 0.00001 0.00000 0.00002 0.00002 2.03405 R15 2.03002 0.00000 0.00000 0.00001 0.00001 2.03004 R16 2.02944 -0.00001 0.00000 -0.00002 -0.00002 2.02942 A1 1.80425 0.00001 0.00000 0.00010 0.00010 1.80435 A2 2.08808 -0.00001 0.00000 0.00002 0.00002 2.08810 A3 2.07449 0.00000 0.00000 -0.00006 -0.00006 2.07443 A4 1.76394 0.00000 0.00000 0.00009 0.00009 1.76402 A5 1.59501 0.00000 0.00000 0.00002 0.00002 1.59502 A6 2.00178 0.00000 0.00000 -0.00007 -0.00007 2.00171 A7 2.12405 -0.00005 0.00000 -0.00025 -0.00025 2.12380 A8 2.04973 0.00003 0.00000 0.00018 0.00018 2.04991 A9 2.04986 0.00001 0.00000 0.00004 0.00004 2.04990 A10 1.80424 0.00002 0.00000 0.00008 0.00008 1.80432 A11 2.08832 -0.00002 0.00000 -0.00017 -0.00017 2.08814 A12 2.07445 0.00000 0.00000 -0.00006 -0.00006 2.07439 A13 1.76405 0.00000 0.00000 0.00000 0.00000 1.76405 A14 1.59496 0.00000 0.00000 0.00012 0.00012 1.59508 A15 2.00154 0.00001 0.00000 0.00015 0.00015 2.00168 A16 1.80430 0.00001 0.00000 0.00004 0.00004 1.80434 A17 1.59502 0.00000 0.00000 0.00004 0.00004 1.59507 A18 1.76387 0.00001 0.00000 0.00016 0.00016 1.76402 A19 2.07441 0.00000 0.00000 0.00002 0.00002 2.07444 A20 2.08821 -0.00001 0.00000 -0.00012 -0.00012 2.08809 A21 2.00172 0.00000 0.00000 -0.00002 -0.00002 2.00170 A22 2.12393 -0.00005 0.00000 -0.00012 -0.00012 2.12382 A23 2.04996 0.00001 0.00000 -0.00008 -0.00008 2.04989 A24 2.04977 0.00004 0.00000 0.00014 0.00014 2.04991 A25 1.80420 0.00002 0.00000 0.00010 0.00010 1.80430 A26 1.59505 0.00000 0.00000 0.00003 0.00003 1.59508 A27 1.76398 0.00000 0.00000 0.00002 0.00002 1.76400 A28 2.07428 0.00001 0.00000 0.00014 0.00014 2.07442 A29 2.08826 -0.00001 0.00000 -0.00013 -0.00013 2.08813 A30 2.00179 0.00000 0.00000 -0.00009 -0.00009 2.00170 D1 1.13024 -0.00001 0.00000 -0.00002 -0.00002 1.13022 D2 -1.63808 0.00000 0.00000 0.00004 0.00004 -1.63804 D3 3.07176 0.00000 0.00000 0.00017 0.00017 3.07192 D4 0.30344 0.00001 0.00000 0.00023 0.00023 0.30367 D5 -0.60070 -0.00001 0.00000 -0.00008 -0.00008 -0.60078 D6 2.91417 0.00000 0.00000 -0.00002 -0.00002 2.91415 D7 0.00024 0.00000 0.00000 -0.00003 -0.00003 0.00021 D8 -2.09628 -0.00001 0.00000 -0.00020 -0.00020 -2.09648 D9 2.17099 0.00000 0.00000 -0.00013 -0.00013 2.17087 D10 -2.17032 0.00000 0.00000 -0.00014 -0.00014 -2.17045 D11 2.01635 -0.00001 0.00000 -0.00031 -0.00031 2.01604 D12 0.00043 0.00000 0.00000 -0.00023 -0.00023 0.00021 D13 2.09698 0.00000 0.00000 -0.00008 -0.00008 2.09690 D14 0.00046 -0.00001 0.00000 -0.00025 -0.00025 0.00021 D15 -2.01545 0.00000 0.00000 -0.00017 -0.00017 -2.01562 D16 -1.13040 0.00000 0.00000 -0.00002 -0.00002 -1.13041 D17 -3.07216 0.00000 0.00000 0.00002 0.00002 -3.07214 D18 0.60047 0.00002 0.00000 0.00016 0.00016 0.60062 D19 1.63789 0.00000 0.00000 -0.00005 -0.00005 1.63784 D20 -0.30387 0.00000 0.00000 -0.00001 -0.00001 -0.30389 D21 -2.91443 0.00001 0.00000 0.00012 0.00012 -2.91431 D22 0.00007 0.00000 0.00000 0.00014 0.00014 0.00021 D23 2.09674 0.00000 0.00000 0.00018 0.00018 2.09692 D24 -2.17063 0.00001 0.00000 0.00019 0.00019 -2.17044 D25 2.17093 -0.00001 0.00000 -0.00002 -0.00002 2.17091 D26 -2.01558 -0.00001 0.00000 0.00002 0.00002 -2.01556 D27 0.00024 -0.00001 0.00000 0.00003 0.00003 0.00027 D28 -2.09661 0.00000 0.00000 0.00015 0.00015 -2.09646 D29 0.00006 0.00000 0.00000 0.00020 0.00020 0.00026 D30 2.01588 0.00001 0.00000 0.00020 0.00020 2.01608 D31 1.13041 -0.00001 0.00000 -0.00017 -0.00017 1.13024 D32 -1.63797 -0.00001 0.00000 -0.00005 -0.00005 -1.63802 D33 -0.60055 -0.00002 0.00000 -0.00026 -0.00026 -0.60081 D34 2.91425 -0.00001 0.00000 -0.00013 -0.00013 2.91412 D35 3.07193 0.00001 0.00000 -0.00001 -0.00001 3.07193 D36 0.30355 0.00001 0.00000 0.00012 0.00012 0.30366 D37 -1.13052 0.00001 0.00000 0.00009 0.00009 -1.13043 D38 0.60036 0.00001 0.00000 0.00024 0.00024 0.60060 D39 -3.07214 0.00000 0.00000 0.00006 0.00006 -3.07208 D40 1.63790 -0.00001 0.00000 -0.00008 -0.00008 1.63783 D41 -2.91439 0.00000 0.00000 0.00007 0.00007 -2.91433 D42 -0.30371 -0.00001 0.00000 -0.00011 -0.00011 -0.30382 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000565 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-4.744471D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3161 1.5089 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1403 5.9359 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1401 1.5528 5.9359 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3757 29.3678 111.3488 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6382 121.8675 109.9726 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8597 121.8227 109.9612 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0662 145.9727 108.3445 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3872 95.2423 109.4122 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6935 116.3095 107.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6991 124.8058 124.8058 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4407 119.6797 115.5065 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4483 115.5065 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3755 111.3488 29.3678 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6516 109.9726 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8572 109.9612 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0728 108.3445 145.9727 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3844 109.4122 95.2423 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6797 107.715 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3785 111.3488 29.3678 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3881 109.4122 95.2423 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.062 108.3445 145.9727 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8551 109.9612 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6459 109.9726 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6901 107.715 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6924 124.8058 124.8058 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4543 115.5065 119.6797 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.443 119.6797 115.5065 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3731 29.3678 111.3488 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3894 95.2423 109.4122 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0686 145.9727 108.3445 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8475 121.8227 109.9612 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6482 121.8675 109.9726 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6942 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.758 26.8372 114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8548 -152.081 -64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9986 179.1081 -125.2257 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3858 0.1899 55.8156 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4175 -1.0921 -6.7722 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9696 179.9897 174.2692 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0138 180.0 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.108 23.5562 58.2398 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3887 -135.0765 -58.9374 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3501 135.0766 58.9374 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5282 -21.3673 -62.8228 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0248 -180.0 -180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1481 -23.5562 -58.2398 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0263 180.0 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.477 21.3673 62.8228 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.767 -114.6688 -26.8372 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.022 125.2257 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4043 6.7722 1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8443 64.2899 152.081 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4107 -55.8156 -0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9844 -174.2692 -179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0039 -180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1342 -58.2398 -23.5562 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3677 58.9374 135.0766 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3853 -58.9374 -135.0765 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4844 62.8228 21.3673 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0136 180.0 -180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1269 58.2398 23.5562 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0034 -180.0 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5015 -62.8228 -21.3673 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7679 114.6688 26.8372 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.849 -64.2899 -152.081 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4089 -6.7722 -1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9742 174.2692 179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0089 -125.2257 179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.392 55.8156 0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7742 -26.8372 -114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3984 1.0921 6.7722 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0206 -179.1081 125.2257 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.845 152.081 64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9825 -179.9897 -174.2692 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4015 -0.1899 -55.8156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176466 1.205969 1.070973 2 6 0 -0.416116 -0.000757 1.388945 3 6 0 0.176713 -1.207017 1.069678 4 6 0 0.180121 -1.205895 -1.070448 5 6 0 -0.411601 0.000728 -1.390406 6 6 0 0.180169 1.207010 -1.069276 7 1 0 -0.342891 2.123188 1.276654 8 1 0 -1.478102 -0.000889 1.564334 9 1 0 -1.472995 0.000944 -1.569295 10 1 0 1.251559 1.281414 -1.093434 11 1 0 -0.338073 2.124649 -1.275905 12 1 0 1.247732 1.280840 1.098870 13 1 0 -0.342106 -2.124716 1.274627 14 1 0 1.248024 -1.281593 1.097299 15 1 0 1.251498 -1.280505 -1.094804 16 1 0 -0.338278 -2.123285 -1.277813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381466 0.000000 3 C 2.412987 1.381463 0.000000 4 C 3.225335 2.802939 2.140129 0.000000 5 C 2.803001 2.779354 2.802993 1.381465 0.000000 6 C 2.140253 2.803053 3.225316 2.412904 1.381460 7 H 1.073931 2.128172 3.376847 4.106729 3.409218 8 H 2.106539 1.076372 2.106619 3.338236 3.141324 9 H 3.338237 3.141365 3.338395 2.106680 1.076364 10 H 2.417886 3.253814 3.467944 2.708359 2.120012 11 H 2.572267 3.409525 4.106916 3.376871 2.128276 12 H 1.074242 2.120148 2.708758 3.468369 3.254008 13 H 3.376959 2.128320 1.073940 2.572222 3.409507 14 H 2.708670 2.120131 1.074258 2.417700 3.253825 15 H 3.468262 3.253875 2.417757 1.074249 2.120103 16 H 4.106786 3.409220 2.572057 1.073938 2.128259 6 7 8 9 10 6 C 0.000000 7 H 2.572230 0.000000 8 H 3.338381 2.425524 0.000000 9 H 2.106553 3.725652 3.133634 0.000000 10 H 1.074242 2.977948 4.019836 3.047825 0.000000 11 H 1.073933 2.552564 3.726196 2.425747 1.808666 12 H 2.417850 1.808657 3.047894 4.019900 2.192307 13 H 4.106951 4.247905 2.425914 3.726289 4.444007 14 H 3.468069 3.762408 3.047964 4.019896 3.371695 15 H 2.708529 4.444213 4.019845 3.047969 2.561920 16 H 3.376853 4.955589 3.725798 2.425880 3.762121 11 12 13 14 15 11 H 0.000000 12 H 2.977642 0.000000 13 H 4.956039 3.762484 0.000000 14 H 4.444129 2.562433 1.808539 0.000000 15 H 3.762261 3.372345 2.977662 2.192107 0.000000 16 H 4.247934 4.444336 2.552443 2.977576 1.808634 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 -1.069973 -1.206632 -0.178287 2 6 0 -1.389689 -0.000142 0.413837 3 6 0 -1.070208 1.206354 -0.178394 4 6 0 1.069921 1.206590 -0.178262 5 6 0 1.389665 0.000136 0.413919 6 6 0 1.070280 -1.206315 -0.178450 7 1 0 -1.275931 -2.124012 0.340677 8 1 0 -1.566835 -0.000183 1.475532 9 1 0 1.566799 -0.000028 1.475607 10 1 0 1.096257 -1.280642 -1.249803 11 1 0 1.276634 -2.123853 0.340081 12 1 0 -1.096050 -1.281459 -1.249602 13 1 0 -1.276596 2.123893 0.340137 14 1 0 -1.096105 1.280975 -1.249745 15 1 0 1.096002 1.281278 -1.249594 16 1 0 1.275847 2.124082 0.340531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344395 3.7587115 2.3800288 ********************************************************************** 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 -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09236 -1.03908 -0.94467 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56349 -0.54068 -0.52284 -0.50447 -0.48520 Alpha occ. eigenvalues -- -0.47660 -0.31343 -0.29215 Alpha virt. eigenvalues -- 0.14567 0.17060 0.26437 0.28741 0.30575 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35698 0.37637 0.38687 Alpha virt. eigenvalues -- 0.38923 0.42534 0.43028 0.48108 0.53556 Alpha virt. eigenvalues -- 0.59313 0.63307 0.84099 0.87177 0.96817 Alpha virt. eigenvalues -- 0.96901 0.98630 1.00483 1.01015 1.07034 Alpha virt. eigenvalues -- 1.08304 1.09468 1.12979 1.16182 1.18648 Alpha virt. eigenvalues -- 1.25695 1.25787 1.31742 1.32587 1.32651 Alpha virt. eigenvalues -- 1.36838 1.37296 1.37365 1.40831 1.41334 Alpha virt. eigenvalues -- 1.43862 1.46688 1.47398 1.61227 1.78582 Alpha virt. eigenvalues -- 1.84873 1.86642 1.97387 2.11071 2.63487 Alpha virt. eigenvalues -- 2.69554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342019 0.439271 -0.105731 -0.020001 -0.032984 0.081139 2 C 0.439271 5.281948 0.439232 -0.032997 -0.086071 -0.032981 3 C -0.105731 0.439232 5.342025 0.081181 -0.032988 -0.019996 4 C -0.020001 -0.032997 0.081181 5.342042 0.439238 -0.105758 5 C -0.032984 -0.086071 -0.032988 0.439238 5.281987 0.439249 6 C 0.081139 -0.032981 -0.019996 -0.105758 0.439249 5.342031 7 H 0.392464 -0.044236 0.003244 0.000120 0.000417 -0.009483 8 H -0.043484 0.407752 -0.043471 0.000474 -0.000292 0.000475 9 H 0.000474 -0.000293 0.000475 -0.043456 0.407748 -0.043478 10 H -0.016270 -0.000075 0.000332 0.000912 -0.054322 0.395190 11 H -0.009485 0.000417 0.000120 0.003244 -0.044217 0.392464 12 H 0.395184 -0.054294 0.000911 0.000332 -0.000075 -0.016268 13 H 0.003243 -0.044208 0.392455 -0.009487 0.000417 0.000120 14 H 0.000911 -0.054300 0.395181 -0.016281 -0.000075 0.000333 15 H 0.000332 -0.000075 -0.016277 0.395190 -0.054303 0.000910 16 H 0.000120 0.000417 -0.009490 0.392458 -0.044219 0.003244 7 8 9 10 11 12 1 C 0.392464 -0.043484 0.000474 -0.016270 -0.009485 0.395184 2 C -0.044236 0.407752 -0.000293 -0.000075 0.000417 -0.054294 3 C 0.003244 -0.043471 0.000475 0.000332 0.000120 0.000911 4 C 0.000120 0.000474 -0.043456 0.000912 0.003244 0.000332 5 C 0.000417 -0.000292 0.407748 -0.054322 -0.044217 -0.000075 6 C -0.009483 0.000475 -0.043478 0.395190 0.392464 -0.016268 7 H 0.468318 -0.002370 -0.000007 0.000226 -0.000081 -0.023479 8 H -0.002370 0.469771 0.000042 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000042 0.469747 0.002375 -0.002368 -0.000006 10 H 0.000226 -0.000006 0.002375 0.477434 -0.023477 -0.001573 11 H -0.000081 -0.000007 -0.002368 -0.023477 0.468293 0.000225 12 H -0.023479 0.002374 -0.000006 -0.001573 0.000225 0.477403 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003243 0.000911 0.000332 0.000120 2 C -0.044208 -0.054300 -0.000075 0.000417 3 C 0.392455 0.395181 -0.016277 -0.009490 4 C -0.009487 -0.016281 0.395190 0.392458 5 C 0.000417 -0.000075 -0.054303 -0.044219 6 C 0.000120 0.000333 0.000910 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002368 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468316 -0.023493 0.000226 -0.000081 14 H -0.023493 0.477450 -0.001574 0.000226 15 H 0.000226 -0.001574 0.477415 -0.023480 16 H -0.000081 0.000226 -0.023480 0.468306 Mulliken charges: 1 1 C -0.427203 2 C -0.219509 3 C -0.427203 4 C -0.427211 5 C -0.219508 6 C -0.427191 7 H 0.214958 8 H 0.208750 9 H 0.208756 10 H 0.217611 11 H 0.214964 12 H 0.217624 13 H 0.214959 14 H 0.217612 15 H 0.217626 16 H 0.214967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005378 2 C -0.010759 3 C 0.005368 4 C 0.005381 5 C -0.010753 6 C 0.005384 Electronic spatial extent (au): = 587.8236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0000 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8250 YY= -35.7129 ZZ= -36.1434 XY= -0.0019 XZ= -0.0002 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9312 YY= 3.1809 ZZ= 2.7503 XY= -0.0019 XZ= -0.0002 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0015 ZZZ= -1.4131 XYY= -0.0001 XXY= -0.0005 XXZ= 2.2474 XZZ= 0.0005 YZZ= -0.0007 YYZ= 1.4217 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1947 YYYY= -307.7939 ZZZZ= -89.1400 XXXY= -0.0129 XXXZ= -0.0010 YYYX= -0.0102 YYYZ= -0.0025 ZZZX= 0.0000 ZZZY= -0.0014 XXYY= -116.4786 XXZZ= -76.0026 YYZZ= -68.2361 XXYZ= -0.0011 YYXZ= 0.0007 ZZXY= 0.0020 N-N= 2.288266294832D+02 E-N=-9.959984522016D+02 KE= 2.312131402278D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RHF|3-21G|C6H10|MTN113|15-Dec-2015| 0||# opt=qst3 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,0.1764661568,1.2059693689,1.0709731828|C,- 0.4161160272,-0.0007573112,1.3889445339|C,0.1767128243,-1.2070170346,1 .0696779098|C,0.1801206871,-1.2058945121,-1.0704477735|C,-0.4116009537 ,0.0007277748,-1.39040557|C,0.1801693179,1.2070096111,-1.0692760376|H, -0.3428906522,2.1231884961,1.2766544594|H,-1.478102157,-0.0008886452,1 .5643342469|H,-1.4729949397,0.0009441088,-1.5692949166|H,1.2515588773, 1.2814137822,-1.0934338247|H,-0.3380733978,2.1246487805,-1.2759048787| H,1.2477324982,1.2808401116,1.0988701271|H,-0.3421057431,-2.1247155632 ,1.2746267805|H,1.2480235514,-1.2815927043,1.0972992379|H,1.2514982913 ,-1.2805054787,-1.0948044882|H,-0.3382780137,-2.1232852847,-1.27781298 9||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028024|RMSD=3.334e-009| RMSF=2.319e-005|Dipole=0.0622944,-0.0000157,0.0000245|Quadrupole=2.044 7949,2.3649251,-4.4097201,-0.0005182,0.0105323,0.0029205|PG=C01 [X(C6H 10)]||@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 20:35:57 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:\Y3 Computational\Boat TS\opt_chair_QST3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1764661568,1.2059693689,1.0709731828 C,0,-0.4161160272,-0.0007573112,1.3889445339 C,0,0.1767128243,-1.2070170346,1.0696779098 C,0,0.1801206871,-1.2058945121,-1.0704477735 C,0,-0.4116009537,0.0007277748,-1.39040557 C,0,0.1801693179,1.2070096111,-1.0692760376 H,0,-0.3428906522,2.1231884961,1.2766544594 H,0,-1.478102157,-0.0008886452,1.5643342469 H,0,-1.4729949397,0.0009441088,-1.5692949166 H,0,1.2515588773,1.2814137822,-1.0934338247 H,0,-0.3380733978,2.1246487805,-1.2759048787 H,0,1.2477324982,1.2808401116,1.0988701271 H,0,-0.3421057431,-2.1247155632,1.2746267805 H,0,1.2480235514,-1.2815927043,1.0972992379 H,0,1.2514982913,-1.2805054787,-1.0948044882 H,0,-0.3382780137,-2.1232852847,-1.277812989 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1403 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1401 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3757 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6382 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8597 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0662 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3872 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6935 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6991 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4407 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4483 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3755 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6516 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8572 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0728 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3844 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6797 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3785 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3881 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.062 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8551 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6459 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6901 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6924 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4543 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.443 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3731 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3894 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0686 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8475 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6482 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6942 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.758 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8548 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9986 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3858 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4175 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9696 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0138 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.108 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3887 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3501 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5282 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0248 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1481 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0263 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.477 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.767 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.022 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4043 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8443 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4107 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9844 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0039 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1342 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3677 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3853 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4844 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0136 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1269 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0034 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5015 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7679 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.849 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4089 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9742 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0089 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.392 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7742 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3984 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0206 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.845 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9825 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4015 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 0.176466 1.205969 1.070973 2 6 0 -0.416116 -0.000757 1.388945 3 6 0 0.176713 -1.207017 1.069678 4 6 0 0.180121 -1.205895 -1.070448 5 6 0 -0.411601 0.000728 -1.390406 6 6 0 0.180169 1.207010 -1.069276 7 1 0 -0.342891 2.123188 1.276654 8 1 0 -1.478102 -0.000889 1.564334 9 1 0 -1.472995 0.000944 -1.569295 10 1 0 1.251559 1.281414 -1.093434 11 1 0 -0.338073 2.124649 -1.275905 12 1 0 1.247732 1.280840 1.098870 13 1 0 -0.342106 -2.124716 1.274627 14 1 0 1.248024 -1.281593 1.097299 15 1 0 1.251498 -1.280505 -1.094804 16 1 0 -0.338278 -2.123285 -1.277813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381466 0.000000 3 C 2.412987 1.381463 0.000000 4 C 3.225335 2.802939 2.140129 0.000000 5 C 2.803001 2.779354 2.802993 1.381465 0.000000 6 C 2.140253 2.803053 3.225316 2.412904 1.381460 7 H 1.073931 2.128172 3.376847 4.106729 3.409218 8 H 2.106539 1.076372 2.106619 3.338236 3.141324 9 H 3.338237 3.141365 3.338395 2.106680 1.076364 10 H 2.417886 3.253814 3.467944 2.708359 2.120012 11 H 2.572267 3.409525 4.106916 3.376871 2.128276 12 H 1.074242 2.120148 2.708758 3.468369 3.254008 13 H 3.376959 2.128320 1.073940 2.572222 3.409507 14 H 2.708670 2.120131 1.074258 2.417700 3.253825 15 H 3.468262 3.253875 2.417757 1.074249 2.120103 16 H 4.106786 3.409220 2.572057 1.073938 2.128259 6 7 8 9 10 6 C 0.000000 7 H 2.572230 0.000000 8 H 3.338381 2.425524 0.000000 9 H 2.106553 3.725652 3.133634 0.000000 10 H 1.074242 2.977948 4.019836 3.047825 0.000000 11 H 1.073933 2.552564 3.726196 2.425747 1.808666 12 H 2.417850 1.808657 3.047894 4.019900 2.192307 13 H 4.106951 4.247905 2.425914 3.726289 4.444007 14 H 3.468069 3.762408 3.047964 4.019896 3.371695 15 H 2.708529 4.444213 4.019845 3.047969 2.561920 16 H 3.376853 4.955589 3.725798 2.425880 3.762121 11 12 13 14 15 11 H 0.000000 12 H 2.977642 0.000000 13 H 4.956039 3.762484 0.000000 14 H 4.444129 2.562433 1.808539 0.000000 15 H 3.762261 3.372345 2.977662 2.192107 0.000000 16 H 4.247934 4.444336 2.552443 2.977576 1.808634 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 -1.069973 -1.206632 -0.178287 2 6 0 -1.389689 -0.000142 0.413837 3 6 0 -1.070208 1.206354 -0.178394 4 6 0 1.069921 1.206590 -0.178262 5 6 0 1.389665 0.000136 0.413919 6 6 0 1.070280 -1.206315 -0.178450 7 1 0 -1.275931 -2.124012 0.340677 8 1 0 -1.566835 -0.000183 1.475532 9 1 0 1.566799 -0.000028 1.475607 10 1 0 1.096257 -1.280642 -1.249803 11 1 0 1.276634 -2.123853 0.340081 12 1 0 -1.096050 -1.281459 -1.249602 13 1 0 -1.276596 2.123893 0.340137 14 1 0 -1.096105 1.280975 -1.249745 15 1 0 1.096002 1.281278 -1.249594 16 1 0 1.275847 2.124082 0.340531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344395 3.7587115 2.3800288 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8266294832 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\Boat TS\opt_chair_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=4724547. 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) = -231.602802433 A.U. after 1 cycles NFock= 1 Conv=0.66D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+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= 3.22D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.25D-03 6.14D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.93D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.47D-13 3.05D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.89D-14 4.65D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 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= 1.63D+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=4700843. 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= 4.62D-02 9.31D-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= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.61D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 62.78 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 -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09236 -1.03908 -0.94467 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56349 -0.54068 -0.52284 -0.50447 -0.48520 Alpha occ. eigenvalues -- -0.47660 -0.31343 -0.29215 Alpha virt. eigenvalues -- 0.14567 0.17060 0.26437 0.28741 0.30575 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35698 0.37637 0.38687 Alpha virt. eigenvalues -- 0.38923 0.42534 0.43028 0.48108 0.53556 Alpha virt. eigenvalues -- 0.59313 0.63307 0.84099 0.87177 0.96817 Alpha virt. eigenvalues -- 0.96901 0.98630 1.00483 1.01015 1.07034 Alpha virt. eigenvalues -- 1.08304 1.09468 1.12979 1.16182 1.18648 Alpha virt. eigenvalues -- 1.25695 1.25787 1.31742 1.32587 1.32651 Alpha virt. eigenvalues -- 1.36838 1.37296 1.37365 1.40831 1.41334 Alpha virt. eigenvalues -- 1.43862 1.46688 1.47398 1.61227 1.78582 Alpha virt. eigenvalues -- 1.84873 1.86642 1.97387 2.11071 2.63487 Alpha virt. eigenvalues -- 2.69554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342019 0.439271 -0.105731 -0.020001 -0.032984 0.081139 2 C 0.439271 5.281948 0.439232 -0.032997 -0.086071 -0.032981 3 C -0.105731 0.439232 5.342025 0.081181 -0.032988 -0.019996 4 C -0.020001 -0.032997 0.081181 5.342041 0.439238 -0.105758 5 C -0.032984 -0.086071 -0.032988 0.439238 5.281987 0.439249 6 C 0.081139 -0.032981 -0.019996 -0.105758 0.439249 5.342032 7 H 0.392464 -0.044236 0.003244 0.000120 0.000417 -0.009483 8 H -0.043484 0.407752 -0.043471 0.000474 -0.000292 0.000475 9 H 0.000474 -0.000293 0.000475 -0.043456 0.407748 -0.043478 10 H -0.016270 -0.000075 0.000332 0.000912 -0.054322 0.395190 11 H -0.009485 0.000417 0.000120 0.003244 -0.044217 0.392464 12 H 0.395184 -0.054294 0.000911 0.000332 -0.000075 -0.016268 13 H 0.003243 -0.044208 0.392455 -0.009487 0.000417 0.000120 14 H 0.000911 -0.054300 0.395181 -0.016281 -0.000075 0.000333 15 H 0.000332 -0.000075 -0.016277 0.395190 -0.054303 0.000910 16 H 0.000120 0.000417 -0.009490 0.392458 -0.044219 0.003244 7 8 9 10 11 12 1 C 0.392464 -0.043484 0.000474 -0.016270 -0.009485 0.395184 2 C -0.044236 0.407752 -0.000293 -0.000075 0.000417 -0.054294 3 C 0.003244 -0.043471 0.000475 0.000332 0.000120 0.000911 4 C 0.000120 0.000474 -0.043456 0.000912 0.003244 0.000332 5 C 0.000417 -0.000292 0.407748 -0.054322 -0.044217 -0.000075 6 C -0.009483 0.000475 -0.043478 0.395190 0.392464 -0.016268 7 H 0.468318 -0.002370 -0.000007 0.000226 -0.000081 -0.023479 8 H -0.002370 0.469771 0.000042 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000042 0.469747 0.002375 -0.002368 -0.000006 10 H 0.000226 -0.000006 0.002375 0.477434 -0.023477 -0.001573 11 H -0.000081 -0.000007 -0.002368 -0.023477 0.468293 0.000225 12 H -0.023479 0.002374 -0.000006 -0.001573 0.000225 0.477403 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003243 0.000911 0.000332 0.000120 2 C -0.044208 -0.054300 -0.000075 0.000417 3 C 0.392455 0.395181 -0.016277 -0.009490 4 C -0.009487 -0.016281 0.395190 0.392458 5 C 0.000417 -0.000075 -0.054303 -0.044219 6 C 0.000120 0.000333 0.000910 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002368 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468316 -0.023493 0.000226 -0.000081 14 H -0.023493 0.477450 -0.001574 0.000226 15 H 0.000226 -0.001574 0.477415 -0.023480 16 H -0.000081 0.000226 -0.023480 0.468306 Mulliken charges: 1 1 C -0.427203 2 C -0.219509 3 C -0.427203 4 C -0.427211 5 C -0.219508 6 C -0.427191 7 H 0.214958 8 H 0.208750 9 H 0.208756 10 H 0.217611 11 H 0.214964 12 H 0.217624 13 H 0.214959 14 H 0.217612 15 H 0.217626 16 H 0.214967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005378 2 C -0.010759 3 C 0.005368 4 C 0.005382 5 C -0.010753 6 C 0.005384 APT charges: 1 1 C 0.064314 2 C -0.168857 3 C 0.064415 4 C 0.064331 5 C -0.168865 6 C 0.064393 7 H 0.004953 8 H 0.022856 9 H 0.022871 10 H 0.003676 11 H 0.004967 12 H 0.003699 13 H 0.004939 14 H 0.003664 15 H 0.003688 16 H 0.004956 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072966 2 C -0.146001 3 C 0.073018 4 C 0.072975 5 C -0.145994 6 C 0.073035 Electronic spatial extent (au): = 587.8236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0000 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8250 YY= -35.7129 ZZ= -36.1434 XY= -0.0019 XZ= -0.0002 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9312 YY= 3.1809 ZZ= 2.7503 XY= -0.0019 XZ= -0.0002 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0015 ZZZ= -1.4131 XYY= -0.0001 XXY= -0.0005 XXZ= 2.2474 XZZ= 0.0005 YZZ= -0.0007 YYZ= 1.4217 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1947 YYYY= -307.7939 ZZZZ= -89.1400 XXXY= -0.0129 XXXZ= -0.0010 YYYX= -0.0102 YYYZ= -0.0025 ZZZX= 0.0000 ZZZY= -0.0014 XXYY= -116.4786 XXZZ= -76.0026 YYZZ= -68.2361 XXYZ= -0.0011 YYXZ= 0.0007 ZZXY= 0.0020 N-N= 2.288266294832D+02 E-N=-9.959984523176D+02 KE= 2.312131402628D+02 Exact polarizability: 63.752 -0.002 74.248 -0.001 0.000 50.335 Approx polarizability: 59.556 -0.003 74.173 0.000 0.001 47.595 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 --- -839.9319 -3.0809 0.0005 0.0007 0.0007 4.0877 Low frequencies --- 6.4853 155.4120 381.9817 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2424843 1.1554619 0.3272085 Diagonal vibrational hyperpolarizability: 0.0049085 0.0098768 0.5187334 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 -- -839.9319 155.4120 381.9817 Red. masses -- 8.4555 2.2252 5.3931 Frc consts -- 3.5146 0.0317 0.4636 IR Inten -- 1.6057 0.0000 0.0611 Raman Activ -- 27.0232 0.1948 42.2227 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 0.03 0.01 0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 -0.03 0.05 0.04 0.33 0.28 0.02 0.01 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 0.03 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 0.03 10 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 -0.28 0.02 0.01 12 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 0.28 -0.02 0.01 14 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 0.03 0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 0.03 -0.05 -0.04 0.33 -0.28 -0.02 0.01 4 5 6 A A A Frequencies -- 395.1729 441.7810 459.2419 Red. masses -- 4.5462 2.1408 2.1518 Frc consts -- 0.4183 0.2462 0.2674 IR Inten -- 0.0000 12.1714 0.0147 Raman Activ -- 21.0926 18.2179 1.7891 Depolar (P) -- 0.7500 0.7500 0.1162 Depolar (U) -- 0.8571 0.8571 0.2083 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.05 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.13 0.00 0.13 3 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.05 -0.05 4 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.04 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.11 6 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.04 -0.05 7 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.03 -0.16 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.46 0.00 0.18 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.48 0.00 0.17 10 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.19 0.18 -0.06 11 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.12 12 1 0.22 0.16 0.04 -0.24 0.06 -0.09 -0.17 0.23 -0.06 13 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.03 -0.16 14 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.17 -0.23 -0.06 15 1 -0.22 -0.17 0.04 -0.24 0.06 0.09 0.19 -0.18 -0.06 16 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.12 7 8 9 A A A Frequencies -- 459.7724 494.1893 858.4874 Red. masses -- 1.7194 1.8141 1.4369 Frc consts -- 0.2142 0.2610 0.6240 IR Inten -- 2.7936 0.0415 0.1257 Raman Activ -- 0.6284 8.2052 5.1399 Depolar (P) -- 0.7381 0.1983 0.7306 Depolar (U) -- 0.8493 0.3310 0.8443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.02 0.05 0.09 -0.02 0.00 -0.03 0.01 2 6 0.04 0.00 -0.11 -0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.02 0.08 0.02 0.05 -0.08 -0.02 0.00 0.03 0.01 4 6 -0.01 -0.09 -0.03 -0.05 -0.09 -0.02 0.00 0.03 0.01 5 6 0.02 0.00 0.13 0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.01 0.09 -0.03 -0.05 0.09 -0.02 0.00 -0.03 0.01 7 1 0.04 0.04 0.27 -0.01 -0.03 -0.25 -0.38 -0.03 -0.13 8 1 0.16 0.00 -0.09 -0.31 0.00 0.04 -0.23 0.00 -0.07 9 1 0.10 0.00 0.11 0.31 0.00 0.04 0.23 0.00 -0.07 10 1 -0.08 0.37 -0.05 -0.12 0.32 -0.04 -0.21 0.08 0.00 11 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 0.38 -0.03 -0.13 12 1 -0.10 -0.35 0.05 0.12 0.32 -0.04 0.21 0.08 0.00 13 1 0.04 -0.04 0.27 -0.01 0.03 -0.25 -0.38 0.03 -0.13 14 1 -0.10 0.35 0.05 0.12 -0.32 -0.04 0.21 -0.08 0.00 15 1 -0.08 -0.37 -0.05 -0.12 -0.32 -0.04 -0.21 -0.08 0.00 16 1 0.03 0.04 -0.28 0.01 0.03 -0.25 0.38 0.03 -0.13 10 11 12 A A A Frequencies -- 865.4108 872.0561 886.0499 Red. masses -- 1.2600 1.4577 1.0882 Frc consts -- 0.5560 0.6531 0.5034 IR Inten -- 15.9390 71.7357 7.3247 Raman Activ -- 1.1415 6.2526 0.6213 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 4 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 7 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 8 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 10 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.19 0.18 0.02 11 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 12 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.19 0.18 0.02 13 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 14 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.19 0.18 -0.02 15 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.19 0.18 -0.02 16 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 13 14 15 A A A Frequencies -- 981.2164 1085.1698 1105.7750 Red. masses -- 1.2293 1.0424 1.8286 Frc consts -- 0.6973 0.7232 1.3173 IR Inten -- 0.0000 0.0000 2.6529 Raman Activ -- 0.7805 3.8279 7.1339 Depolar (P) -- 0.7500 0.7500 0.0490 Depolar (U) -- 0.8571 0.8571 0.0935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 3 6 0.00 -0.03 -0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 4 6 0.00 0.03 0.07 0.01 0.01 0.02 -0.04 0.11 0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 6 6 0.00 0.03 -0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 7 1 -0.27 -0.11 -0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 10 1 0.27 -0.20 -0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 11 1 -0.27 0.11 0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 12 1 0.27 0.20 0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 13 1 0.27 -0.11 0.19 -0.25 -0.16 0.15 -0.18 0.20 -0.23 14 1 -0.27 0.20 -0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 15 1 -0.27 -0.20 0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 16 1 0.27 0.11 -0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2412 1131.0571 1160.6046 Red. masses -- 1.0767 1.9137 1.2595 Frc consts -- 0.7947 1.4424 0.9996 IR Inten -- 0.2043 26.4191 0.1543 Raman Activ -- 0.0001 0.1116 19.3550 Depolar (P) -- 0.7494 0.7500 0.3191 Depolar (U) -- 0.8567 0.8571 0.4838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.03 0.00 0.02 3 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.03 0.00 0.02 6 6 0.01 -0.02 0.03 0.01 -0.14 0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 0.36 -0.20 -0.10 8 1 0.00 0.26 0.00 -0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 0.25 0.01 -0.17 0.08 -0.01 -0.24 0.03 -0.01 11 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 -0.36 -0.20 -0.10 12 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 0.24 0.03 -0.01 13 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 0.36 0.20 -0.10 14 1 0.25 0.25 -0.01 -0.17 0.08 0.01 0.24 -0.03 -0.01 15 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 -0.24 -0.03 -0.01 16 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 -0.36 0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5464 1188.2284 1198.0730 Red. masses -- 1.2211 1.2186 1.2364 Frc consts -- 0.9724 1.0137 1.0456 IR Inten -- 31.5041 0.0000 0.0002 Raman Activ -- 2.9763 5.4091 6.9332 Depolar (P) -- 0.7500 0.1515 0.7500 Depolar (U) -- 0.8571 0.2631 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 4 6 0.03 0.02 -0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 -0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 -0.02 -0.03 0.05 0.02 0.33 -0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 0.37 0.02 0.00 11 1 -0.35 -0.07 0.02 0.03 0.05 0.02 0.33 0.05 -0.04 12 1 0.09 0.02 0.03 0.38 0.02 0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 -0.02 -0.03 -0.05 0.02 -0.33 -0.05 -0.04 14 1 0.09 -0.02 0.03 0.38 -0.02 0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 0.02 0.03 -0.05 0.02 -0.33 0.05 0.04 22 23 24 A A A Frequencies -- 1218.4029 1396.5268 1403.0689 Red. masses -- 1.2705 1.4492 2.0930 Frc consts -- 1.1112 1.6652 2.4276 IR Inten -- 20.4111 3.5393 2.1131 Raman Activ -- 3.2416 7.0359 2.6080 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 7 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 8 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.06 -0.41 -0.07 11 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 12 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 13 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 14 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 -0.06 -0.41 0.07 15 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 16 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6244 1423.6143 1582.9981 Red. masses -- 1.8760 1.3470 1.3351 Frc consts -- 2.2213 1.6084 1.9712 IR Inten -- 0.1056 0.0000 10.4165 Raman Activ -- 9.9324 8.9042 0.0171 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0954 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 4 6 -0.01 0.01 -0.08 -0.02 0.04 -0.05 -0.02 -0.01 -0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 7 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 -0.39 -0.06 0.03 0.20 0.05 0.01 -0.15 0.03 11 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 12 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 13 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 14 1 0.20 0.39 -0.06 -0.03 -0.20 0.05 0.01 -0.15 -0.03 15 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 16 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7352 1671.4178 1687.0448 Red. masses -- 1.1983 1.2690 1.4802 Frc consts -- 1.8068 2.0887 2.4822 IR Inten -- 0.0000 0.5757 0.7502 Raman Activ -- 9.3484 3.5360 22.3656 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 -0.06 -0.04 0.01 0.09 0.03 2 6 0.00 0.08 0.00 -0.02 0.00 0.03 0.01 -0.09 -0.01 3 6 0.00 0.01 -0.03 0.01 0.06 -0.04 -0.02 0.05 -0.01 4 6 0.00 -0.01 0.03 0.01 -0.06 0.04 0.02 0.05 -0.01 5 6 0.00 -0.08 0.00 -0.02 0.00 -0.03 -0.01 -0.09 -0.01 6 6 0.00 -0.01 -0.03 0.01 0.06 0.04 -0.01 0.09 0.03 7 1 0.03 -0.19 -0.30 -0.03 0.16 0.33 -0.05 -0.12 -0.36 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.23 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.23 -0.01 10 1 -0.05 0.26 -0.04 0.04 -0.32 0.06 0.11 -0.42 0.07 11 1 0.03 0.19 0.30 -0.03 -0.16 -0.33 0.05 -0.12 -0.36 12 1 -0.05 -0.26 0.04 0.04 0.32 -0.06 -0.11 -0.42 0.07 13 1 -0.03 -0.19 0.30 -0.03 -0.16 0.33 0.06 -0.02 0.15 14 1 0.05 -0.26 -0.04 0.04 -0.32 -0.06 0.07 -0.22 -0.03 15 1 0.05 0.26 0.04 0.04 0.32 0.06 -0.07 -0.22 -0.03 16 1 -0.03 0.19 -0.30 -0.03 0.16 -0.33 -0.06 -0.02 0.15 31 32 33 A A A Frequencies -- 1687.1418 1747.5280 3302.0280 Red. masses -- 1.2584 2.8536 1.0708 Frc consts -- 2.1104 5.1344 6.8790 IR Inten -- 7.7708 0.0000 0.3675 Raman Activ -- 11.5952 22.3102 20.5622 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 -0.02 0.12 0.03 0.00 0.02 0.00 2 6 -0.02 -0.03 0.02 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 0.00 0.08 -0.04 0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.00 0.08 -0.04 0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 0.02 -0.03 0.02 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 -0.01 -0.04 -0.03 -0.02 -0.12 -0.03 0.00 -0.02 0.00 7 1 -0.03 0.13 0.25 -0.01 0.00 -0.20 -0.04 -0.21 0.13 8 1 0.00 0.06 0.03 0.00 0.38 0.00 0.09 0.00 -0.54 9 1 0.00 0.06 0.03 0.00 -0.38 0.00 0.09 0.00 0.53 10 1 -0.04 0.22 -0.05 -0.01 0.30 -0.07 0.00 0.01 0.18 11 1 0.03 0.13 0.25 -0.01 0.00 0.20 -0.04 0.21 -0.12 12 1 0.04 0.22 -0.05 -0.01 -0.30 0.08 0.00 -0.01 -0.18 13 1 0.00 -0.17 0.39 0.01 0.00 0.20 -0.05 0.23 0.13 14 1 0.09 -0.40 -0.07 0.01 -0.30 -0.08 0.00 0.01 -0.20 15 1 -0.09 -0.40 -0.07 0.01 0.30 0.08 0.00 -0.01 0.20 16 1 0.00 -0.17 0.39 0.01 0.00 -0.20 -0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8399 3307.3378 3308.9585 Red. masses -- 1.0590 1.0815 1.0755 Frc consts -- 6.8062 6.9703 6.9381 IR Inten -- 0.0022 27.4654 31.1226 Raman Activ -- 26.9436 77.5329 2.2349 Depolar (P) -- 0.7500 0.7018 0.7499 Depolar (U) -- 0.8571 0.8248 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 -0.05 -0.26 0.16 0.03 0.15 -0.09 -0.03 -0.17 0.10 8 1 0.00 0.00 -0.02 -0.11 0.00 0.65 -0.07 0.00 0.40 9 1 0.00 0.00 0.02 0.11 0.00 0.64 -0.07 0.00 -0.42 10 1 0.00 0.02 0.39 0.00 0.00 0.07 0.00 0.02 0.35 11 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 -0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.05 0.00 -0.02 -0.35 13 1 0.05 -0.26 -0.15 0.03 -0.15 -0.09 -0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.07 0.00 -0.02 0.35 16 1 0.05 0.25 0.15 -0.03 -0.16 -0.09 -0.03 -0.16 -0.10 37 38 39 A A A Frequencies -- 3317.4710 3324.6056 3379.7854 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8454 6.9317 7.5045 IR Inten -- 30.8990 1.1066 0.0005 Raman Activ -- 0.2778 361.9289 23.5129 Depolar (P) -- 0.7214 0.0786 0.7500 Depolar (U) -- 0.8382 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 4 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 7 1 -0.06 -0.29 0.17 0.05 0.26 -0.15 0.07 0.33 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.02 0.30 11 1 0.06 -0.29 0.17 -0.05 0.26 -0.15 0.07 -0.33 0.19 12 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 13 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 -0.07 0.34 0.19 14 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 -0.03 0.31 15 1 0.00 -0.02 0.37 0.00 -0.02 0.36 0.00 0.03 -0.31 16 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 -0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8867 3396.8224 3403.6467 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5731 7.6029 IR Inten -- 1.5776 12.5359 40.1043 Raman Activ -- 36.0520 92.0758 97.7655 Depolar (P) -- 0.7500 0.7500 0.6033 Depolar (U) -- 0.8571 0.8571 0.7526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 0.33 -0.19 -0.07 -0.31 0.17 0.06 0.30 -0.17 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 0.03 0.31 0.00 0.03 0.33 0.00 -0.03 -0.34 11 1 0.07 -0.33 0.19 0.07 -0.31 0.17 -0.06 0.30 -0.17 12 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 -0.32 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.16 14 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 -0.03 0.29 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 0.32 0.18 -0.07 -0.32 -0.18 -0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 398.00756 480.14890 758.28545 X 1.00000 -0.00007 0.00000 Y 0.00007 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21762 0.18039 0.11422 Rotational constants (GHZ): 4.53444 3.75871 2.38003 1 imaginary frequencies ignored. Zero-point vibrational energy 398739.0 (Joules/Mol) 95.30090 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.60 549.59 568.57 635.62 660.75 (Kelvin) 661.51 711.03 1235.17 1245.13 1254.69 1274.83 1411.75 1561.32 1590.96 1610.34 1627.34 1669.85 1672.64 1709.59 1723.76 1753.01 2009.29 2018.70 2039.64 2048.26 2277.58 2301.66 2404.79 2427.28 2427.42 2514.30 4750.88 4752.04 4758.52 4760.85 4773.09 4783.36 4862.75 4868.65 4887.26 4897.08 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157501 Thermal correction to Enthalpy= 0.158445 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450931 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479776 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.561 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.600 8.940 Vibration 1 0.620 1.897 2.605 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258115D-56 -56.588187 -130.299116 Total V=0 0.185258D+14 13.267777 30.550185 Vib (Bot) 0.648066D-69 -69.188381 -159.312134 Vib (Bot) 1 0.130265D+01 0.114827 0.264399 Vib (Bot) 2 0.472679D+00 -0.325434 -0.749339 Vib (Bot) 3 0.452622D+00 -0.344265 -0.792699 Vib (Bot) 4 0.390750D+00 -0.408101 -0.939688 Vib (Bot) 5 0.370599D+00 -0.431096 -0.992634 Vib (Bot) 6 0.370009D+00 -0.431787 -0.994227 Vib (Bot) 7 0.334282D+00 -0.475886 -1.095769 Vib (V=0) 0.465139D+01 0.667583 1.537167 Vib (V=0) 1 0.189531D+01 0.277680 0.639382 Vib (V=0) 2 0.118806D+01 0.074838 0.172321 Vib (V=0) 3 0.117444D+01 0.069830 0.160790 Vib (V=0) 4 0.113458D+01 0.054833 0.126258 Vib (V=0) 5 0.112237D+01 0.050136 0.115442 Vib (V=0) 6 0.112202D+01 0.050000 0.115129 Vib (V=0) 7 0.110145D+01 0.041966 0.096629 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136269D+06 5.134396 11.822385 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011284 -0.000067141 -0.000022522 2 6 0.000002691 0.000017313 0.000040031 3 6 0.000032696 0.000036707 -0.000035104 4 6 -0.000012168 0.000033521 0.000042347 5 6 0.000009811 0.000030623 -0.000043570 6 6 0.000004988 -0.000076737 0.000017165 7 1 0.000006901 -0.000000757 0.000009069 8 1 -0.000001184 -0.000010220 0.000004395 9 1 -0.000005441 -0.000016028 -0.000002210 10 1 0.000003032 0.000017895 -0.000006232 11 1 -0.000001285 -0.000009460 -0.000002333 12 1 -0.000000280 0.000002466 0.000007580 13 1 -0.000018647 0.000020745 0.000001450 14 1 -0.000006401 0.000010419 0.000018048 15 1 -0.000004351 -0.000001564 -0.000014136 16 1 0.000000923 0.000012218 -0.000013978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076737 RMS 0.000023186 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056027 RMS 0.000015690 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 --- -0.07803 0.00294 0.00917 0.01563 0.01653 Eigenvalues --- 0.01701 0.03078 0.03118 0.03761 0.03992 Eigenvalues --- 0.04922 0.04994 0.05484 0.05885 0.06443 Eigenvalues --- 0.06456 0.06620 0.06644 0.06913 0.07534 Eigenvalues --- 0.08517 0.08738 0.10152 0.13072 0.13197 Eigenvalues --- 0.14247 0.16301 0.22096 0.38557 0.38612 Eigenvalues --- 0.38964 0.39088 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40184 0.40264 0.48013 Eigenvalues --- 0.48498 0.57768 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R1 R5 1 0.55522 -0.55521 0.14999 -0.14998 0.14998 R13 D6 D34 D21 D41 1 -0.14998 0.11746 -0.11744 0.11742 -0.11738 Angle between quadratic step and forces= 68.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019416 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 -0.00006 0.00000 -0.00004 -0.00004 2.61055 R2 4.04449 0.00001 0.00000 -0.00051 -0.00051 4.04398 R3 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R4 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61059 -0.00005 0.00000 -0.00003 -0.00003 2.61055 R6 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04426 0.00001 0.00000 -0.00028 -0.00028 4.04398 R8 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R9 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R10 2.61059 -0.00004 0.00000 -0.00004 -0.00004 2.61055 R11 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R13 2.61058 -0.00005 0.00000 -0.00003 -0.00003 2.61055 R14 2.03403 0.00001 0.00000 0.00001 0.00001 2.03404 R15 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 A1 1.80425 0.00001 0.00000 0.00017 0.00017 1.80442 A2 2.08808 -0.00001 0.00000 0.00002 0.00002 2.08810 A3 2.07449 0.00000 0.00000 -0.00011 -0.00011 2.07439 A4 1.76394 0.00000 0.00000 0.00012 0.00012 1.76406 A5 1.59501 0.00000 0.00000 0.00012 0.00012 1.59512 A6 2.00178 0.00000 0.00000 -0.00013 -0.00013 2.00165 A7 2.12405 -0.00005 0.00000 -0.00026 -0.00026 2.12379 A8 2.04973 0.00003 0.00000 0.00017 0.00017 2.04989 A9 2.04986 0.00001 0.00000 0.00004 0.00004 2.04989 A10 1.80424 0.00002 0.00000 0.00017 0.00017 1.80442 A11 2.08832 -0.00002 0.00000 -0.00022 -0.00022 2.08810 A12 2.07445 0.00000 0.00000 -0.00006 -0.00006 2.07439 A13 1.76405 0.00000 0.00000 0.00001 0.00001 1.76406 A14 1.59496 0.00000 0.00000 0.00017 0.00017 1.59512 A15 2.00154 0.00001 0.00000 0.00011 0.00011 2.00165 A16 1.80430 0.00001 0.00000 0.00012 0.00012 1.80442 A17 1.59502 0.00000 0.00000 0.00010 0.00010 1.59512 A18 1.76387 0.00001 0.00000 0.00019 0.00019 1.76406 A19 2.07441 0.00000 0.00000 -0.00003 -0.00003 2.07439 A20 2.08821 -0.00001 0.00000 -0.00012 -0.00012 2.08810 A21 2.00172 0.00000 0.00000 -0.00007 -0.00007 2.00165 A22 2.12393 -0.00005 0.00000 -0.00014 -0.00014 2.12379 A23 2.04996 0.00001 0.00000 -0.00007 -0.00007 2.04989 A24 2.04977 0.00004 0.00000 0.00013 0.00013 2.04989 A25 1.80420 0.00002 0.00000 0.00022 0.00022 1.80442 A26 1.59505 0.00000 0.00000 0.00008 0.00008 1.59512 A27 1.76398 0.00000 0.00000 0.00008 0.00008 1.76406 A28 2.07428 0.00001 0.00000 0.00011 0.00011 2.07439 A29 2.08826 -0.00001 0.00000 -0.00016 -0.00016 2.08810 A30 2.00179 0.00000 0.00000 -0.00014 -0.00014 2.00165 D1 1.13024 -0.00001 0.00000 -0.00009 -0.00009 1.13015 D2 -1.63808 0.00000 0.00000 0.00007 0.00007 -1.63801 D3 3.07176 0.00000 0.00000 0.00019 0.00019 3.07194 D4 0.30344 0.00001 0.00000 0.00035 0.00035 0.30379 D5 -0.60070 -0.00001 0.00000 -0.00030 -0.00030 -0.60100 D6 2.91417 0.00000 0.00000 -0.00013 -0.00013 2.91403 D7 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D8 -2.09628 -0.00001 0.00000 -0.00041 -0.00041 -2.09669 D9 2.17099 0.00000 0.00000 -0.00029 -0.00029 2.17070 D10 -2.17032 0.00000 0.00000 -0.00038 -0.00038 -2.17070 D11 2.01635 -0.00001 0.00000 -0.00055 -0.00055 2.01580 D12 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D13 2.09698 0.00000 0.00000 -0.00029 -0.00029 2.09669 D14 0.00046 -0.00001 0.00000 -0.00046 -0.00046 0.00000 D15 -2.01545 0.00000 0.00000 -0.00034 -0.00034 -2.01580 D16 -1.13040 0.00000 0.00000 0.00025 0.00025 -1.13015 D17 -3.07216 0.00000 0.00000 0.00022 0.00022 -3.07194 D18 0.60047 0.00002 0.00000 0.00053 0.00053 0.60100 D19 1.63789 0.00000 0.00000 0.00011 0.00011 1.63801 D20 -0.30387 0.00000 0.00000 0.00008 0.00008 -0.30379 D21 -2.91443 0.00001 0.00000 0.00039 0.00039 -2.91404 D22 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D23 2.09674 0.00000 0.00000 -0.00005 -0.00005 2.09669 D24 -2.17063 0.00001 0.00000 -0.00007 -0.00007 -2.17070 D25 2.17093 -0.00001 0.00000 -0.00023 -0.00023 2.17070 D26 -2.01558 -0.00001 0.00000 -0.00021 -0.00021 -2.01580 D27 0.00024 -0.00001 0.00000 -0.00024 -0.00024 0.00000 D28 -2.09661 0.00000 0.00000 -0.00008 -0.00008 -2.09669 D29 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D30 2.01588 0.00001 0.00000 -0.00008 -0.00008 2.01580 D31 1.13041 -0.00001 0.00000 -0.00026 -0.00026 1.13015 D32 -1.63797 -0.00001 0.00000 -0.00003 -0.00003 -1.63801 D33 -0.60055 -0.00002 0.00000 -0.00045 -0.00045 -0.60100 D34 2.91425 -0.00001 0.00000 -0.00022 -0.00022 2.91404 D35 3.07193 0.00001 0.00000 0.00001 0.00001 3.07194 D36 0.30355 0.00001 0.00000 0.00024 0.00024 0.30379 D37 -1.13052 0.00001 0.00000 0.00037 0.00037 -1.13015 D38 0.60036 0.00001 0.00000 0.00063 0.00063 0.60100 D39 -3.07214 0.00000 0.00000 0.00020 0.00020 -3.07194 D40 1.63790 -0.00001 0.00000 0.00010 0.00010 1.63801 D41 -2.91439 0.00000 0.00000 0.00036 0.00036 -2.91404 D42 -0.30371 -0.00001 0.00000 -0.00008 -0.00008 -0.30379 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-5.723818D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1403 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1401 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3757 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6382 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8597 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0662 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3872 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6935 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6991 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4407 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4483 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3755 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6516 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8572 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0728 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3844 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6797 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3785 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3881 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.062 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8551 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6459 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6901 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6924 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4543 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.443 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3731 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3894 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0686 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8475 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6482 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6942 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.758 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8548 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9986 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3858 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4175 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9696 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0138 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.108 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3887 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3501 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5282 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0248 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1481 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0263 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.477 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.767 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.022 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4043 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8443 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4107 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9844 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0039 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1342 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3677 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3853 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4844 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0136 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1269 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0034 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5015 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7679 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.849 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4089 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9742 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0089 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.392 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7742 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3984 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0206 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.845 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9825 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RHF|3-21G|C6H10|MTN113|15-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.1764661568,1.2059693689,1.0709731828|C,-0.4 161160272,-0.0007573112,1.3889445339|C,0.1767128243,-1.2070170346,1.06 96779098|C,0.1801206871,-1.2058945121,-1.0704477735|C,-0.4116009537,0. 0007277748,-1.39040557|C,0.1801693179,1.2070096111,-1.0692760376|H,-0. 3428906522,2.1231884961,1.2766544594|H,-1.478102157,-0.0008886452,1.56 43342469|H,-1.4729949397,0.0009441088,-1.5692949166|H,1.2515588773,1.2 814137822,-1.0934338247|H,-0.3380733978,2.1246487805,-1.2759048787|H,1 .2477324982,1.2808401116,1.0988701271|H,-0.3421057431,-2.1247155632,1. 2746267805|H,1.2480235514,-1.2815927043,1.0972992379|H,1.2514982913,-1 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 20:36:04 2015.