Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8084. 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:\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat_TS_QTS3_3-21.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=qst3 freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/5=1,14=-1,18=20,26=4,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=1,14=-1,18=20,26=4,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=1,14=-1,18=20,26=4,27=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 1.23378 2.55234 -0.87872 C 1.27417 1.44184 -0.17348 C 0.54387 0.16975 -0.5274 C -0.54387 -0.16975 0.5274 C -0.58318 0.86214 1.62761 C -1.59532 1.66935 1.86468 H 1.76188 3.43608 -0.57498 H 1.84794 1.40913 0.73728 H 0.30428 0.92733 2.23418 H -2.49705 1.63398 1.28115 H -1.56717 2.39705 2.65322 H 0.67254 2.62324 -1.79242 H 1.24383 -0.65863 -0.57515 H 0.08126 0.26768 -1.50368 H -1.51161 -0.22947 0.04095 H -0.3226 -1.14753 0.94383 ----- boat2 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54387 -0.16975 0.5274 C -0.58318 0.86214 1.62761 C -1.59532 1.66935 1.86468 C 1.23378 2.55234 -0.87872 C 1.27417 1.44184 -0.17348 C 0.54387 0.16975 -0.5274 H -0.3226 -1.14753 0.94383 H 0.30428 0.92733 2.23418 H 1.84794 1.40913 0.73728 H 0.08126 0.26768 -1.50368 H 1.24383 -0.65863 -0.57515 H -1.51161 -0.22947 0.04095 H -1.56717 2.39705 2.65322 H -2.49705 1.63398 1.28115 H 0.67254 2.62324 -1.79242 H 1.76188 3.43608 -0.57498 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17825 1.20651 1.06967 C -0.41364 -0.00001 1.3901 C 0.17825 -1.2065 1.06997 C 0.17825 -1.2065 -1.06997 C -0.41364 -0.00001 -1.3901 C 0.17825 1.20651 -1.06967 H -0.34049 2.12379 1.2768 H -1.47519 0. 1.56801 H -1.47519 0. -1.56801 H 1.24953 1.28144 -1.09572 H -0.34049 2.12379 -1.2768 H 1.24953 1.28144 1.09572 H -0.34056 -2.12379 1.27685 H 1.24954 -1.28146 1.09574 H 1.24954 -1.28146 -1.09574 H -0.34056 -2.12379 -1.27685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.1393 4.0385 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.074 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) 2.1399 1.5528 4.0385 estimate D2E/DX2 ! ! R8 R(3,13) 1.074 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) 1.074 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.3816 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) 1.074 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.411 58.1984 111.3488 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6188 121.8675 109.9726 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8512 121.8227 109.9611 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.1202 109.4171 108.3445 estimate D2E/DX2 ! ! A5 A(6,1,12) 91.3898 103.0701 109.4122 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.6735 116.3095 107.7151 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6948 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4426 119.6796 115.5066 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4429 115.5066 119.6796 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.399 111.3488 58.1984 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.6257 109.9726 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8596 109.9611 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.1064 108.3445 109.4171 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.3744 109.4122 103.0701 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.6794 107.7151 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.399 111.3488 58.1984 estimate D2E/DX2 ! ! A17 A(3,4,15) 91.3744 109.4122 103.0701 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.1064 108.3445 109.4171 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.8596 109.9611 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.6257 109.9726 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.6794 107.7151 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6948 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4429 115.5066 119.6796 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.4426 119.6796 115.5066 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.411 58.1984 111.3488 estimate D2E/DX2 ! ! A26 A(1,6,10) 91.3898 103.0701 109.4122 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.1202 109.4171 108.3445 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8512 121.8227 109.9611 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.6188 121.8675 109.9726 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.6735 116.3095 107.7151 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.7089 84.8 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -93.8794 -94.1182 -64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 176.0324 179.1081 -125.2258 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 17.444 0.1899 55.8156 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -34.488 -1.0921 -6.7722 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 166.9237 179.9897 174.2691 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -120.1321 -119.5367 -121.7602 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.3795 116.111 121.0626 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.3795 -116.111 -121.0626 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.4885 124.3523 117.1773 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 120.1321 119.5367 121.7602 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.4885 -124.3523 -117.1773 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -64.7029 -114.6688 -84.8 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -176.0039 125.2258 -179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 34.4713 6.7722 1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 93.8854 64.2899 94.1182 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -17.4156 -55.8156 -0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -166.9404 -174.2691 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.1343 121.7602 119.5367 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -124.3764 -121.0626 -116.111 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 124.3764 121.0626 116.111 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -115.4893 -117.1773 -124.3523 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -120.1343 -121.7602 -119.5367 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 115.4893 117.1773 124.3523 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 64.7029 114.6688 84.8 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -93.8854 -64.2899 -94.1182 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -34.4713 -6.7722 -1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 166.9404 174.2691 179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 176.0039 -125.2258 179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 17.4156 55.8156 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -64.7089 -84.8 -114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 34.488 1.0921 6.7722 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -176.0324 -179.1081 125.2258 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 93.8794 94.1182 64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -166.9237 -179.9897 -174.2691 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -17.444 -0.1899 -55.8156 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.178249 1.206510 1.069665 2 6 0 -0.413635 -0.000008 1.390096 3 6 0 0.178249 -1.206497 1.069969 4 6 0 0.178249 -1.206497 -1.069969 5 6 0 -0.413635 -0.000008 -1.390096 6 6 0 0.178249 1.206510 -1.069665 7 1 0 -0.340493 2.123785 1.276798 8 1 0 -1.475188 -0.000003 1.568014 9 1 0 -1.475188 -0.000003 -1.568014 10 1 0 1.249528 1.281436 -1.095720 11 1 0 -0.340493 2.123785 -1.276798 12 1 0 1.249528 1.281436 1.095720 13 1 0 -0.340557 -2.123789 1.276847 14 1 0 1.249539 -1.281456 1.095735 15 1 0 1.249539 -1.281456 -1.095735 16 1 0 -0.340557 -2.123789 -1.276847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381553 0.000000 3 C 2.413007 1.381457 0.000000 4 C 3.225002 2.803188 2.139938 0.000000 5 C 2.802934 2.780192 2.803188 1.381457 0.000000 6 C 2.139330 2.802934 3.225002 2.413007 1.381553 7 H 1.073960 2.128070 3.376781 4.106968 3.410010 8 H 2.106627 1.076359 2.106545 3.338927 3.142819 9 H 3.338694 3.142819 3.338927 2.106545 1.076359 10 H 2.417053 3.253843 3.468091 2.708895 2.120110 11 H 2.572232 3.410010 4.106968 3.376781 2.128070 12 H 1.074212 2.120110 2.708895 3.468091 3.253843 13 H 3.376829 2.128053 1.073957 2.572573 3.410040 14 H 2.708933 2.120119 1.074218 2.417345 3.253861 15 H 3.467938 3.253861 2.417345 1.074218 2.120119 16 H 4.106844 3.410040 2.572573 1.073957 2.128053 6 7 8 9 10 6 C 0.000000 7 H 2.572232 0.000000 8 H 3.338694 2.425451 0.000000 9 H 2.106627 3.727058 3.136028 0.000000 10 H 1.074212 2.977677 4.020154 3.047823 0.000000 11 H 1.073960 2.553596 3.727058 2.425451 1.808455 12 H 2.417053 1.808455 3.047823 4.020154 2.191440 13 H 4.106844 4.247574 2.425414 3.727075 4.444435 14 H 3.467938 3.762533 3.047836 4.020176 3.372075 15 H 2.708933 4.444410 4.020176 3.047836 2.562892 16 H 3.376829 4.956106 3.727075 2.425414 3.762544 11 12 13 14 15 11 H 0.000000 12 H 2.977677 0.000000 13 H 4.956106 3.762544 0.000000 14 H 4.444410 2.562892 1.808516 0.000000 15 H 3.762533 3.372075 2.977764 2.191470 0.000000 16 H 4.247574 4.444435 2.553694 2.977764 1.808516 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 0.178249 1.206510 1.069665 2 6 0 -0.413635 -0.000008 1.390096 3 6 0 0.178249 -1.206497 1.069969 4 6 0 0.178249 -1.206497 -1.069969 5 6 0 -0.413635 -0.000008 -1.390096 6 6 0 0.178249 1.206510 -1.069665 7 1 0 -0.340493 2.123785 1.276798 8 1 0 -1.475188 -0.000003 1.568014 9 1 0 -1.475188 -0.000003 -1.568014 10 1 0 1.249528 1.281436 -1.095720 11 1 0 -0.340493 2.123785 -1.276798 12 1 0 1.249528 1.281436 1.095720 13 1 0 -0.340557 -2.123789 1.276847 14 1 0 1.249539 -1.281456 1.095735 15 1 0 1.249539 -1.281456 -1.095735 16 1 0 -0.340557 -2.123789 -1.276847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346661 3.7587224 2.3798745 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8264022275 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.77D-03 NBF= 70 70 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 70 70 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (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=73174084. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556124897 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17955 -10.17955 -10.17953 -10.17953 -10.16643 Alpha occ. eigenvalues -- -10.16641 -0.80389 -0.75988 -0.69099 -0.63889 Alpha occ. eigenvalues -- -0.56720 -0.52551 -0.48181 -0.45037 -0.43900 Alpha occ. eigenvalues -- -0.39883 -0.38109 -0.37331 -0.35226 -0.34432 Alpha occ. eigenvalues -- -0.33343 -0.23556 -0.20759 Alpha virt. eigenvalues -- -0.00044 0.02120 0.09717 0.11807 0.13171 Alpha virt. eigenvalues -- 0.14435 0.14645 0.17888 0.18927 0.19768 Alpha virt. eigenvalues -- 0.20289 0.23908 0.24165 0.26789 0.32964 Alpha virt. eigenvalues -- 0.36748 0.41267 0.47590 0.50350 0.54161 Alpha virt. eigenvalues -- 0.55000 0.55240 0.57812 0.60494 0.61982 Alpha virt. eigenvalues -- 0.63889 0.64856 0.67689 0.71647 0.73514 Alpha virt. eigenvalues -- 0.76631 0.79220 0.82107 0.85438 0.86061 Alpha virt. eigenvalues -- 0.86359 0.86820 0.88256 0.89605 0.91980 Alpha virt. eigenvalues -- 0.93484 0.94797 0.97051 0.99693 1.11777 Alpha virt. eigenvalues -- 1.14409 1.19056 1.20005 1.28050 1.36835 Alpha virt. eigenvalues -- 1.40355 1.45239 1.47581 1.51829 1.54986 Alpha virt. eigenvalues -- 1.55667 1.63500 1.66865 1.77088 1.80325 Alpha virt. eigenvalues -- 1.82061 1.91706 1.92253 1.97329 1.98389 Alpha virt. eigenvalues -- 2.02449 2.04512 2.06259 2.07864 2.08051 Alpha virt. eigenvalues -- 2.08828 2.14461 2.20952 2.22289 2.25765 Alpha virt. eigenvalues -- 2.32195 2.34428 2.34538 2.36657 2.38150 Alpha virt. eigenvalues -- 2.38450 2.41249 2.42732 2.52020 2.52077 Alpha virt. eigenvalues -- 2.53932 2.58498 2.59119 2.59156 2.60416 Alpha virt. eigenvalues -- 2.62076 2.65129 2.70929 2.84614 2.84618 Alpha virt. eigenvalues -- 2.85616 2.87051 2.90413 2.97021 3.04363 Alpha virt. eigenvalues -- 3.09367 3.24659 3.29813 3.34299 3.37837 Alpha virt. eigenvalues -- 3.41921 3.48602 3.53105 3.56580 3.70009 Alpha virt. eigenvalues -- 3.74160 4.18650 4.41455 4.45695 4.63311 Alpha virt. eigenvalues -- 4.63316 4.74035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987955 0.569002 -0.046854 -0.024908 -0.029080 0.111672 2 C 0.569002 4.698129 0.569224 -0.029052 -0.049313 -0.029080 3 C -0.046854 0.569224 4.987907 0.111390 -0.029052 -0.024908 4 C -0.024908 -0.029052 0.111390 4.987907 0.569224 -0.046854 5 C -0.029080 -0.049313 -0.029052 0.569224 4.698129 0.569002 6 C 0.111672 -0.029080 -0.024908 -0.046854 0.569002 4.987955 7 H 0.376145 -0.025412 0.005702 0.000268 0.000425 -0.009211 8 H -0.054401 0.391648 -0.054393 0.000413 -0.001387 0.000413 9 H 0.000413 -0.001387 0.000413 -0.054393 0.391648 -0.054401 10 H -0.014501 -0.001679 0.001461 -0.010283 -0.035566 0.384907 11 H -0.009211 0.000425 0.000268 0.005702 -0.025412 0.376145 12 H 0.384907 -0.035566 -0.010283 0.001461 -0.001679 -0.014501 13 H 0.005701 -0.025410 0.376148 -0.009185 0.000425 0.000268 14 H -0.010284 -0.035569 0.384915 -0.014478 -0.001681 0.001460 15 H 0.001460 -0.001681 -0.014478 0.384915 -0.035569 -0.010284 16 H 0.000268 0.000425 -0.009185 0.376148 -0.025410 0.005701 7 8 9 10 11 12 1 C 0.376145 -0.054401 0.000413 -0.014501 -0.009211 0.384907 2 C -0.025412 0.391648 -0.001387 -0.001679 0.000425 -0.035566 3 C 0.005702 -0.054393 0.000413 0.001461 0.000268 -0.010283 4 C 0.000268 0.000413 -0.054393 -0.010283 0.005702 0.001461 5 C 0.000425 -0.001387 0.391648 -0.035566 -0.025412 -0.001679 6 C -0.009211 0.000413 -0.054401 0.384907 0.376145 -0.014501 7 H 0.603255 -0.008332 0.000088 0.001250 -0.002866 -0.043671 8 H -0.008332 0.648643 -0.000493 -0.000079 0.000088 0.006304 9 H 0.000088 -0.000493 0.648643 0.006304 -0.008332 -0.000079 10 H 0.001250 -0.000079 0.006304 0.607584 -0.043671 -0.006827 11 H -0.002866 0.000088 -0.008332 -0.043671 0.603255 0.001250 12 H -0.043671 0.006304 -0.000079 -0.006827 0.001250 0.607584 13 H -0.000260 -0.008335 0.000088 -0.000012 -0.000001 -0.000041 14 H -0.000041 0.006305 -0.000079 -0.000217 -0.000012 0.005201 15 H -0.000012 -0.000079 0.006305 0.005201 -0.000041 -0.000217 16 H -0.000001 0.000088 -0.008335 -0.000041 -0.000260 -0.000012 13 14 15 16 1 C 0.005701 -0.010284 0.001460 0.000268 2 C -0.025410 -0.035569 -0.001681 0.000425 3 C 0.376148 0.384915 -0.014478 -0.009185 4 C -0.009185 -0.014478 0.384915 0.376148 5 C 0.000425 -0.001681 -0.035569 -0.025410 6 C 0.000268 0.001460 -0.010284 0.005701 7 H -0.000260 -0.000041 -0.000012 -0.000001 8 H -0.008335 0.006305 -0.000079 0.000088 9 H 0.000088 -0.000079 0.006305 -0.008335 10 H -0.000012 -0.000217 0.005201 -0.000041 11 H -0.000001 -0.000012 -0.000041 -0.000260 12 H -0.000041 0.005201 -0.000217 -0.000012 13 H 0.603243 -0.043681 0.001248 -0.002863 14 H -0.043681 0.607580 -0.006821 0.001248 15 H 0.001248 -0.006821 0.607580 -0.043681 16 H -0.002863 0.001248 -0.043681 0.603243 Mulliken charges: 1 1 C -0.248282 2 C 0.005295 3 C -0.248275 4 C -0.248275 5 C 0.005295 6 C -0.248282 7 H 0.102673 8 H 0.073599 9 H 0.073599 10 H 0.106169 11 H 0.102673 12 H 0.106169 13 H 0.102668 14 H 0.106154 15 H 0.106154 16 H 0.102668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039440 2 C 0.078894 3 C -0.039454 4 C -0.039454 5 C 0.078894 6 C -0.039440 Electronic spatial extent (au): = 585.5748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0705 Y= 0.0001 Z= 0.0000 Tot= 0.0705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5404 YY= -35.5490 ZZ= -42.5400 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3361 YY= 2.3275 ZZ= -4.6635 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1930 YYY= -0.0020 ZZZ= 0.0000 XYY= -1.5105 XXY= -0.0004 XXZ= 0.0000 XZZ= -2.0990 YZZ= 0.0028 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.2503 YYYY= -312.4947 ZZZZ= -412.4591 XXXY= -0.0009 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.9551 XXZZ= -75.7627 YYZZ= -115.8956 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.288264022275D+02 E-N=-1.000118602399D+03 KE= 2.325433029003D+02 Symmetry A' KE= 1.161688357362D+02 Symmetry A" KE= 1.163744671641D+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 -0.001004334 0.002315969 -0.001578881 2 6 0.002144199 -0.000021613 0.009013825 3 6 -0.001008744 -0.002297573 -0.001503678 4 6 -0.001008744 -0.002297573 0.001503678 5 6 0.002144199 -0.000021613 -0.009013825 6 6 -0.001004334 0.002315969 0.001578881 7 1 -0.003582978 0.007628343 0.002646867 8 1 -0.009683338 0.000000435 0.001063260 9 1 -0.009683338 0.000000435 -0.001063260 10 1 0.008362929 0.000852280 -0.000562652 11 1 -0.003582978 0.007628343 -0.002646867 12 1 0.008362929 0.000852280 0.000562652 13 1 -0.003582026 -0.007627513 0.002651564 14 1 0.008354292 -0.000850329 0.000552259 15 1 0.008354292 -0.000850329 -0.000552259 16 1 -0.003582026 -0.007627513 -0.002651564 ------------------------------------------------------------------- Cartesian Forces: Max 0.009683338 RMS 0.004546276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012216212 RMS 0.004113682 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 --- 0.00676 0.01523 0.02412 0.02454 0.03763 Eigenvalues --- 0.04412 0.05064 0.05552 0.05664 0.06399 Eigenvalues --- 0.06680 0.06697 0.06905 0.06914 0.07406 Eigenvalues --- 0.07441 0.07981 0.08242 0.08282 0.08319 Eigenvalues --- 0.08820 0.09909 0.11745 0.14979 0.15005 Eigenvalues --- 0.15967 0.19313 0.22147 0.36438 0.36438 Eigenvalues --- 0.36701 0.36702 0.36703 0.36703 0.36733 Eigenvalues --- 0.36734 0.36734 0.36734 0.43673 0.46381 Eigenvalues --- 0.48010 0.488281000.000001000.000001000.00000 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: D14 D29 D15 D11 D30 1 0.22184 0.22177 0.21795 0.21795 0.21788 D26 D12 D27 D8 D13 1 0.21788 0.21406 0.21399 0.21227 0.21227 QST in optimization variable space. Eigenvectors 1 and 16 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04635 0.04635 0.00004 0.07441 2 R2 -0.62009 -0.62009 0.00000 0.01523 3 R3 0.00301 0.00301 0.00013 0.02412 4 R4 0.00250 0.00250 0.00000 0.02454 5 R5 -0.04634 -0.04634 -0.00152 0.03763 6 R6 0.00000 0.00000 0.00000 0.04412 7 R7 0.62032 0.62032 -0.00001 0.05064 8 R8 -0.00301 -0.00301 0.00000 0.05552 9 R9 -0.00250 -0.00250 -0.00153 0.05664 10 R10 -0.04634 -0.04634 0.00000 0.06399 11 R11 -0.00250 -0.00250 0.00000 0.06680 12 R12 -0.00301 -0.00301 0.00474 0.06697 13 R13 0.04635 0.04635 0.00000 0.06905 14 R14 0.00000 0.00000 -0.00002 0.06914 15 R15 0.00250 0.00250 0.00038 0.07406 16 R16 0.00301 0.00301 0.00000 0.00676 17 A1 0.11785 0.11785 0.00000 0.07981 18 A2 -0.02826 -0.02826 0.00000 0.08242 19 A3 -0.02130 -0.02130 -0.00002 0.08282 20 A4 -0.00137 -0.00137 0.00000 0.08319 21 A5 0.00979 0.00979 0.00000 0.08820 22 A6 -0.01742 -0.01742 -0.00001 0.09909 23 A7 0.00000 0.00000 -0.00119 0.11745 24 A8 -0.00649 -0.00649 0.00000 0.14979 25 A9 0.00650 0.00650 0.00000 0.15005 26 A10 -0.11791 -0.11791 0.00000 0.15967 27 A11 0.02822 0.02822 0.00000 0.19313 28 A12 0.02125 0.02125 0.00005 0.22147 29 A13 0.00140 0.00140 0.00674 0.36438 30 A14 -0.00974 -0.00974 0.00138 0.36438 31 A15 0.01740 0.01740 0.00320 0.36701 32 A16 -0.11791 -0.11791 0.00000 0.36702 33 A17 -0.00974 -0.00974 0.00778 0.36703 34 A18 0.00140 0.00140 0.00000 0.36703 35 A19 0.02125 0.02125 0.00176 0.36733 36 A20 0.02822 0.02822 0.00000 0.36734 37 A21 0.01740 0.01740 0.00858 0.36734 38 A22 0.00000 0.00000 0.00000 0.36734 39 A23 0.00650 0.00650 0.00000 0.43673 40 A24 -0.00649 -0.00649 0.00000 0.46381 41 A25 0.11785 0.11785 0.00014 0.48010 42 A26 0.00979 0.00979 0.01220 0.48828 43 A27 -0.00137 -0.00137 0.000001000.00000 44 A28 -0.02130 -0.02130 0.000001000.00000 45 A29 -0.02826 -0.02826 0.000001000.00000 46 A30 -0.01742 -0.01742 0.000001000.00000 47 D1 0.05951 0.05951 0.000001000.00000 48 D2 0.05815 0.05815 0.000001000.00000 49 D3 0.12719 0.12719 0.000001000.00000 50 D4 0.12583 0.12583 0.000001000.00000 51 D5 -0.01541 -0.01541 0.000001000.00000 52 D6 -0.01677 -0.01677 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00027 -0.00027 0.000001000.00000 55 D9 0.01552 0.01552 0.000001000.00000 56 D10 -0.01552 -0.01552 0.000001000.00000 57 D11 -0.01580 -0.01580 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00027 0.00027 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01580 0.01580 0.000001000.00000 62 D16 0.05939 0.05939 0.000001000.00000 63 D17 0.12710 0.12710 0.000001000.00000 64 D18 -0.01552 -0.01552 0.000001000.00000 65 D19 0.05810 0.05810 0.000001000.00000 66 D20 0.12581 0.12581 0.000001000.00000 67 D21 -0.01681 -0.01681 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00026 -0.00026 0.000001000.00000 70 D24 0.01553 0.01553 0.000001000.00000 71 D25 -0.01553 -0.01553 0.000001000.00000 72 D26 -0.01580 -0.01580 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00026 0.00026 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01580 0.01580 0.000001000.00000 77 D31 -0.05939 -0.05939 0.000001000.00000 78 D32 -0.05810 -0.05810 0.000001000.00000 79 D33 0.01552 0.01552 0.000001000.00000 80 D34 0.01681 0.01681 0.000001000.00000 81 D35 -0.12710 -0.12710 0.000001000.00000 82 D36 -0.12581 -0.12581 0.000001000.00000 83 D37 -0.05951 -0.05951 0.000001000.00000 84 D38 0.01541 0.01541 0.000001000.00000 85 D39 -0.12719 -0.12719 0.000001000.00000 86 D40 -0.05815 -0.05815 0.000001000.00000 87 D41 0.01677 0.01677 0.000001000.00000 88 D42 -0.12583 -0.12583 0.000001000.00000 RFO step: Lambda0=7.440579039D-02 Lambda=-1.27704027D-03. 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)= 0.03630945 RMS(Int)= 0.00062293 Iteration 2 RMS(Cart)= 0.00101643 RMS(Int)= 0.00015137 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00015137 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61076 0.01222 0.00000 -0.01515 -0.01515 2.59560 R2 4.04275 0.00667 0.00000 0.20275 0.20274 4.24548 R3 2.02949 0.00876 0.00000 -0.00098 -0.00098 2.02851 R4 2.02997 0.00841 0.00000 -0.00082 -0.00082 2.02915 R5 2.61058 0.01219 0.00000 0.01515 0.01516 2.62573 R6 2.03402 0.00973 0.00000 0.00000 0.00000 2.03403 R7 4.04390 0.00673 0.00000 -0.20281 -0.20279 3.84110 R8 2.02948 0.00876 0.00000 0.00099 0.00099 2.03047 R9 2.02998 0.00840 0.00000 0.00082 0.00082 2.03080 R10 2.61058 0.01219 0.00000 0.01515 0.01516 2.62573 R11 2.02998 0.00840 0.00000 0.00082 0.00082 2.03080 R12 2.02948 0.00876 0.00000 0.00099 0.00099 2.03047 R13 2.61076 0.01222 0.00000 -0.01515 -0.01515 2.59560 R14 2.03402 0.00973 0.00000 0.00000 0.00000 2.03403 R15 2.02997 0.00841 0.00000 -0.00082 -0.00082 2.02915 R16 2.02949 0.00876 0.00000 -0.00098 -0.00098 2.02851 A1 1.80486 0.00062 0.00000 -0.03853 -0.03850 1.76636 A2 2.08774 -0.00013 0.00000 0.00924 0.00884 2.09659 A3 2.07435 -0.00012 0.00000 0.00696 0.00651 2.08086 A4 1.76488 0.00085 0.00000 0.00045 0.00050 1.76538 A5 1.59505 -0.00059 0.00000 -0.00320 -0.00314 1.59192 A6 2.00143 -0.00023 0.00000 0.00570 0.00550 2.00693 A7 2.12398 0.00021 0.00000 0.00000 0.00001 2.12399 A8 2.04976 -0.00026 0.00000 0.00212 0.00212 2.05188 A9 2.04976 -0.00026 0.00000 -0.00212 -0.00213 2.04763 A10 1.80465 0.00062 0.00000 0.03855 0.03860 1.84325 A11 2.08786 -0.00013 0.00000 -0.00923 -0.00962 2.07824 A12 2.07449 -0.00012 0.00000 -0.00695 -0.00739 2.06710 A13 1.76464 0.00085 0.00000 -0.00046 -0.00043 1.76421 A14 1.59478 -0.00059 0.00000 0.00318 0.00325 1.59804 A15 2.00153 -0.00023 0.00000 -0.00569 -0.00589 1.99564 A16 1.80465 0.00062 0.00000 0.03855 0.03860 1.84325 A17 1.59478 -0.00059 0.00000 0.00318 0.00325 1.59804 A18 1.76464 0.00085 0.00000 -0.00046 -0.00043 1.76421 A19 2.07449 -0.00012 0.00000 -0.00695 -0.00739 2.06710 A20 2.08786 -0.00013 0.00000 -0.00923 -0.00962 2.07824 A21 2.00153 -0.00023 0.00000 -0.00569 -0.00589 1.99564 A22 2.12398 0.00021 0.00000 0.00000 0.00001 2.12399 A23 2.04976 -0.00026 0.00000 -0.00212 -0.00213 2.04763 A24 2.04976 -0.00026 0.00000 0.00212 0.00212 2.05188 A25 1.80486 0.00062 0.00000 -0.03853 -0.03850 1.76636 A26 1.59505 -0.00059 0.00000 -0.00320 -0.00314 1.59192 A27 1.76488 0.00085 0.00000 0.00045 0.00050 1.76538 A28 2.07435 -0.00012 0.00000 0.00696 0.00651 2.08086 A29 2.08774 -0.00013 0.00000 0.00924 0.00884 2.09659 A30 2.00143 -0.00023 0.00000 0.00570 0.00550 2.00693 D1 1.12938 -0.00142 0.00000 -0.01946 -0.01947 1.10991 D2 -1.63850 -0.00044 0.00000 -0.01901 -0.01903 -1.65753 D3 3.07234 0.00001 0.00000 -0.04159 -0.04168 3.03066 D4 0.30446 0.00098 0.00000 -0.04114 -0.04124 0.26322 D5 -0.60193 -0.00105 0.00000 0.00504 0.00513 -0.59679 D6 2.91337 -0.00008 0.00000 0.00548 0.00558 2.91894 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09670 0.00019 0.00000 0.00009 -0.00002 -2.09672 D9 2.17083 0.00046 0.00000 -0.00507 -0.00501 2.16583 D10 -2.17083 -0.00046 0.00000 0.00507 0.00501 -2.16583 D11 2.01565 -0.00027 0.00000 0.00516 0.00498 2.02064 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09670 -0.00019 0.00000 -0.00009 0.00002 2.09672 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01565 0.00027 0.00000 -0.00516 -0.00498 -2.02064 D16 -1.12928 0.00142 0.00000 -0.01942 -0.01943 -1.14871 D17 -3.07185 -0.00001 0.00000 -0.04155 -0.04145 -3.11330 D18 0.60164 0.00104 0.00000 0.00508 0.00495 0.60659 D19 1.63861 0.00045 0.00000 -0.01900 -0.01901 1.61960 D20 -0.30396 -0.00099 0.00000 -0.04114 -0.04103 -0.34499 D21 -2.91366 0.00007 0.00000 0.00550 0.00538 -2.90828 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09674 -0.00019 0.00000 0.00009 0.00021 2.09695 D24 -2.17078 -0.00046 0.00000 -0.00508 -0.00515 -2.17592 D25 2.17078 0.00046 0.00000 0.00508 0.00515 2.17592 D26 -2.01567 0.00027 0.00000 0.00516 0.00535 -2.01031 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09674 0.00019 0.00000 -0.00009 -0.00021 -2.09695 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01567 -0.00027 0.00000 -0.00516 -0.00535 2.01031 D31 1.12928 -0.00142 0.00000 0.01942 0.01943 1.14871 D32 -1.63861 -0.00045 0.00000 0.01900 0.01901 -1.61960 D33 -0.60164 -0.00104 0.00000 -0.00508 -0.00495 -0.60659 D34 2.91366 -0.00007 0.00000 -0.00550 -0.00538 2.90828 D35 3.07185 0.00001 0.00000 0.04155 0.04145 3.11330 D36 0.30396 0.00099 0.00000 0.04114 0.04103 0.34499 D37 -1.12938 0.00142 0.00000 0.01946 0.01947 -1.10991 D38 0.60193 0.00105 0.00000 -0.00504 -0.00513 0.59679 D39 -3.07234 -0.00001 0.00000 0.04159 0.04168 -3.03066 D40 1.63850 0.00044 0.00000 0.01901 0.01903 1.65753 D41 -2.91337 0.00008 0.00000 -0.00548 -0.00558 -2.91894 D42 -0.30446 -0.00098 0.00000 0.04114 0.04124 -0.26322 Item Value Threshold Converged? Maximum Force 0.012216 0.000450 NO RMS Force 0.004114 0.000300 NO Maximum Displacement 0.102177 0.001800 NO RMS Displacement 0.036847 0.001200 NO Predicted change in Energy= 3.990354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181221 1.207692 1.123306 2 6 0 -0.413703 -0.001200 1.390215 3 6 0 0.175049 -1.202955 1.016312 4 6 0 0.175049 -1.202955 -1.016312 5 6 0 -0.413703 -0.001200 -1.390215 6 6 0 0.181221 1.207692 -1.123306 7 1 0 -0.340659 2.122478 1.330868 8 1 0 -1.475257 -0.005423 1.568087 9 1 0 -1.475257 -0.005423 -1.568087 10 1 0 1.252236 1.281280 -1.145983 11 1 0 -0.340659 2.122478 -1.330868 12 1 0 1.252236 1.281280 1.145983 13 1 0 -0.339823 -2.123150 1.222837 14 1 0 1.246626 -1.278744 1.045584 15 1 0 1.246626 -1.278744 -1.045584 16 1 0 -0.339823 -2.123150 -1.222837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373533 0.000000 3 C 2.413028 1.389478 0.000000 4 C 3.223232 2.753583 2.032624 0.000000 5 C 2.851867 2.780430 2.753583 1.389478 0.000000 6 C 2.246613 2.851867 3.223232 2.413028 1.373533 7 H 1.073440 2.125763 3.379853 4.102891 3.452482 8 H 2.100808 1.076361 2.112356 3.291916 3.143003 9 H 3.385139 3.143003 3.291916 2.112356 1.076361 10 H 2.510411 3.294300 3.465152 2.710825 2.116544 11 H 2.670611 3.452482 4.102891 3.379853 2.125763 12 H 1.073780 2.116544 2.710825 3.465152 3.294300 13 H 3.372818 2.129823 1.074479 2.475003 3.366923 14 H 2.706195 2.123107 1.074652 2.324959 3.212776 15 H 3.467208 3.212776 2.324959 1.074652 2.123107 16 H 4.107357 3.366923 2.475003 1.074479 2.129823 6 7 8 9 10 6 C 0.000000 7 H 2.670611 0.000000 8 H 3.385139 2.423128 0.000000 9 H 2.100808 3.770837 3.136174 0.000000 10 H 1.073780 3.062633 4.057216 3.045159 0.000000 11 H 1.073440 2.661735 3.770837 2.423128 1.810832 12 H 2.510411 1.810832 3.045159 4.057216 2.291966 13 H 4.107357 4.247002 2.427586 3.682830 4.442533 14 H 3.467208 3.764196 3.050082 3.982620 3.369973 15 H 2.706195 4.442443 3.982620 3.050082 2.561998 16 H 3.372818 4.954469 3.682830 2.427586 3.759082 11 12 13 14 15 11 H 0.000000 12 H 3.062633 0.000000 13 H 4.954469 3.759082 0.000000 14 H 4.442443 2.561998 1.805896 0.000000 15 H 3.764196 3.369973 2.894059 2.091168 0.000000 16 H 4.247002 4.442533 2.445674 2.894059 1.805896 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 -0.370263 1.162942 1.123306 2 6 0 -0.370263 -0.184408 1.390215 3 6 0 0.688623 -1.002702 1.016312 4 6 0 0.688623 -1.002702 -1.016312 5 6 0 -0.370263 -0.184408 -1.390215 6 6 0 -0.370263 1.162942 -1.123306 7 1 0 -1.242437 1.753285 1.330868 8 1 0 -1.320863 -0.656928 1.568087 9 1 0 -1.320863 -0.656928 -1.568087 10 1 0 0.558198 1.701876 -1.145983 11 1 0 -1.242437 1.753285 -1.330868 12 1 0 0.558198 1.701876 1.145983 13 1 0 0.632974 -2.055677 1.222837 14 1 0 1.683545 -0.597546 1.045584 15 1 0 1.683545 -0.597546 -1.045584 16 1 0 0.632974 -2.055677 -1.222837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5415691 3.7541065 2.3798666 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9156965133 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.77D-03 NBF= 70 70 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 70 70 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat_TS_QTS3_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974065 0.000000 0.000000 -0.226270 Ang= -26.16 deg. 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') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=73174084. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557230590 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0086 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 -0.003345588 -0.003305572 0.009196091 2 6 0.001707018 0.011520168 0.009127094 3 6 0.001615412 -0.008510852 -0.013504492 4 6 0.001615412 -0.008510852 0.013504492 5 6 0.001707018 0.011520168 -0.009127094 6 6 -0.003345588 -0.003305572 -0.009196091 7 1 -0.004059304 0.007820740 0.001893903 8 1 -0.009711154 -0.000001576 0.001031898 9 1 -0.009711154 -0.000001576 -0.001031898 10 1 0.008851873 0.000914418 0.003235277 11 1 -0.004059304 0.007820740 -0.001893903 12 1 0.008851873 0.000914418 -0.003235277 13 1 -0.002976405 -0.007499489 0.004128736 14 1 0.007918148 -0.000937836 0.005171857 15 1 0.007918148 -0.000937836 -0.005171857 16 1 -0.002976405 -0.007499489 -0.004128736 ------------------------------------------------------------------- Cartesian Forces: Max 0.013504492 RMS 0.006524846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019524799 RMS 0.004590561 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 --- -0.02030 0.00675 0.01522 0.02409 0.02454 Eigenvalues --- 0.03741 0.04404 0.04718 0.05545 0.05691 Eigenvalues --- 0.06343 0.06651 0.06656 0.06910 0.06917 Eigenvalues --- 0.07399 0.07982 0.08026 0.08365 0.08433 Eigenvalues --- 0.08891 0.09791 0.11797 0.14978 0.15005 Eigenvalues --- 0.15971 0.19328 0.22118 0.36438 0.36438 Eigenvalues --- 0.36701 0.36702 0.36702 0.36703 0.36733 Eigenvalues --- 0.36734 0.36734 0.36734 0.43678 0.44970 Eigenvalues --- 0.46384 0.488201000.000001000.000001000.00000 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 D17 D35 D20 1 0.65319 -0.58280 -0.14189 0.14189 -0.13037 D36 A25 A1 D42 D4 1 0.13037 -0.12615 -0.12615 0.12045 -0.12045 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04476 -0.04476 0.00703 -0.02030 2 R2 -0.65319 0.65319 0.00000 0.00675 3 R3 0.00271 -0.00271 0.00000 0.01522 4 R4 0.00220 -0.00220 0.00003 0.02409 5 R5 -0.04767 0.04767 0.00000 0.02454 6 R6 -0.00003 0.00003 0.00191 0.03741 7 R7 0.58280 -0.58280 0.00000 0.04404 8 R8 -0.00330 0.00330 0.00194 0.04718 9 R9 -0.00279 0.00279 0.00000 0.05545 10 R10 -0.04767 0.04767 0.00207 0.05691 11 R11 -0.00279 0.00279 0.00000 0.06343 12 R12 -0.00330 0.00330 0.00000 0.06651 13 R13 0.04476 -0.04476 0.00356 0.06656 14 R14 -0.00003 0.00003 0.00396 0.06910 15 R15 0.00220 -0.00220 0.00000 0.06917 16 R16 0.00271 -0.00271 -0.00066 0.07399 17 A1 0.12615 -0.12615 0.00000 0.07982 18 A2 -0.02511 0.02511 -0.00177 0.08026 19 A3 -0.01818 0.01818 0.00000 0.08365 20 A4 -0.00531 0.00531 -0.00224 0.08433 21 A5 0.00226 -0.00226 0.00000 0.08891 22 A6 -0.01659 0.01659 -0.00099 0.09791 23 A7 -0.00155 0.00155 -0.00067 0.11797 24 A8 -0.00744 0.00744 0.00054 0.14978 25 A9 0.00565 -0.00565 0.00000 0.15005 26 A10 -0.10885 0.10885 0.00000 0.15971 27 A11 0.03115 -0.03115 0.00000 0.19328 28 A12 0.02437 -0.02437 0.00037 0.22118 29 A13 -0.00241 0.00241 0.00690 0.36438 30 A14 -0.01752 0.01752 0.00000 0.36438 31 A15 0.01821 -0.01821 0.00212 0.36701 32 A16 -0.10885 0.10885 0.00000 0.36702 33 A17 -0.01752 0.01752 0.00823 0.36702 34 A18 -0.00241 0.00241 0.00000 0.36703 35 A19 0.02437 -0.02437 0.00000 0.36733 36 A20 0.03115 -0.03115 0.00000 0.36734 37 A21 0.01821 -0.01821 0.00882 0.36734 38 A22 -0.00155 0.00155 0.00000 0.36734 39 A23 0.00565 -0.00565 0.00000 0.43678 40 A24 -0.00744 0.00744 0.00701 0.44970 41 A25 0.12615 -0.12615 0.00000 0.46384 42 A26 0.00226 -0.00226 0.01241 0.48820 43 A27 -0.00531 0.00531 0.000001000.00000 44 A28 -0.01818 0.01818 0.000001000.00000 45 A29 -0.02511 0.02511 0.000001000.00000 46 A30 -0.01659 0.01659 0.000001000.00000 47 D1 0.04168 -0.04168 0.000001000.00000 48 D2 0.05055 -0.05055 0.000001000.00000 49 D3 0.11157 -0.11157 0.000001000.00000 50 D4 0.12045 -0.12045 0.000001000.00000 51 D5 -0.03061 0.03061 0.000001000.00000 52 D6 -0.02173 0.02173 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00058 -0.00058 0.000001000.00000 55 D9 0.01771 -0.01771 0.000001000.00000 56 D10 -0.01771 0.01771 0.000001000.00000 57 D11 -0.01713 0.01713 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00058 0.00058 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01713 -0.01713 0.000001000.00000 62 D16 0.07729 -0.07729 0.000001000.00000 63 D17 0.14189 -0.14189 0.000001000.00000 64 D18 0.00001 -0.00001 0.000001000.00000 65 D19 0.06577 -0.06577 0.000001000.00000 66 D20 0.13037 -0.13037 0.000001000.00000 67 D21 -0.01151 0.01151 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00129 0.00129 0.000001000.00000 70 D24 0.01308 -0.01308 0.000001000.00000 71 D25 -0.01308 0.01308 0.000001000.00000 72 D26 -0.01437 0.01437 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00129 -0.00129 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01437 -0.01437 0.000001000.00000 77 D31 -0.07729 0.07729 0.000001000.00000 78 D32 -0.06577 0.06577 0.000001000.00000 79 D33 -0.00001 0.00001 0.000001000.00000 80 D34 0.01151 -0.01151 0.000001000.00000 81 D35 -0.14189 0.14189 0.000001000.00000 82 D36 -0.13037 0.13037 0.000001000.00000 83 D37 -0.04168 0.04168 0.000001000.00000 84 D38 0.03061 -0.03061 0.000001000.00000 85 D39 -0.11157 0.11157 0.000001000.00000 86 D40 -0.05055 0.05055 0.000001000.00000 87 D41 0.02173 -0.02173 0.000001000.00000 88 D42 -0.12045 0.12045 0.000001000.00000 RFO step: Lambda0=2.197967374D-03 Lambda=-1.72913617D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04042406 RMS(Int)= 0.00338577 Iteration 2 RMS(Cart)= 0.00474710 RMS(Int)= 0.00015809 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00015806 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015806 ClnCor: largest displacement from symmetrization is 9.57D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59560 0.00587 0.00000 0.01890 0.01885 2.61446 R2 4.24548 0.01025 0.00000 -0.15976 -0.15995 4.08553 R3 2.02851 0.00900 0.00000 0.01306 0.01306 2.04157 R4 2.02915 0.00882 0.00000 0.01269 0.01269 2.04184 R5 2.62573 0.01952 0.00000 0.00618 0.00623 2.63196 R6 2.03403 0.00975 0.00000 0.01331 0.01331 2.04733 R7 3.84110 0.00356 0.00000 0.23238 0.23257 4.07367 R8 2.03047 0.00864 0.00000 0.01067 0.01067 2.04114 R9 2.03080 0.00810 0.00000 0.01008 0.01008 2.04088 R10 2.62573 0.01952 0.00000 0.00618 0.00623 2.63196 R11 2.03080 0.00810 0.00000 0.01008 0.01008 2.04088 R12 2.03047 0.00864 0.00000 0.01067 0.01067 2.04114 R13 2.59560 0.00587 0.00000 0.01890 0.01885 2.61446 R14 2.03403 0.00975 0.00000 0.01331 0.01331 2.04733 R15 2.02915 0.00882 0.00000 0.01269 0.01269 2.04184 R16 2.02851 0.00900 0.00000 0.01306 0.01306 2.04157 A1 1.76636 0.00056 0.00000 0.04658 0.04644 1.81281 A2 2.09659 -0.00006 0.00000 -0.00544 -0.00600 2.09058 A3 2.08086 0.00083 0.00000 -0.00379 -0.00377 2.07709 A4 1.76538 0.00027 0.00000 0.00324 0.00328 1.76866 A5 1.59192 -0.00262 0.00000 -0.01785 -0.01791 1.57401 A6 2.00693 0.00003 0.00000 -0.00703 -0.00717 1.99976 A7 2.12399 0.00047 0.00000 0.00155 0.00153 2.12551 A8 2.05188 -0.00073 0.00000 -0.00520 -0.00515 2.04673 A9 2.04763 0.00002 0.00000 -0.00103 -0.00115 2.04648 A10 1.84325 0.00026 0.00000 -0.02984 -0.02976 1.81349 A11 2.07824 -0.00036 0.00000 0.00639 0.00633 2.08457 A12 2.06710 -0.00148 0.00000 0.00012 0.00019 2.06728 A13 1.76421 0.00181 0.00000 0.00597 0.00579 1.76999 A14 1.59804 0.00241 0.00000 0.01397 0.01409 1.61213 A15 1.99564 -0.00062 0.00000 -0.00015 -0.00024 1.99540 A16 1.84325 0.00026 0.00000 -0.02984 -0.02976 1.81349 A17 1.59804 0.00241 0.00000 0.01397 0.01409 1.61213 A18 1.76421 0.00181 0.00000 0.00597 0.00579 1.76999 A19 2.06710 -0.00148 0.00000 0.00012 0.00019 2.06728 A20 2.07824 -0.00036 0.00000 0.00639 0.00633 2.08457 A21 1.99564 -0.00062 0.00000 -0.00015 -0.00024 1.99540 A22 2.12399 0.00047 0.00000 0.00155 0.00153 2.12551 A23 2.04763 0.00002 0.00000 -0.00103 -0.00115 2.04648 A24 2.05188 -0.00073 0.00000 -0.00520 -0.00515 2.04673 A25 1.76636 0.00056 0.00000 0.04658 0.04644 1.81281 A26 1.59192 -0.00262 0.00000 -0.01785 -0.01791 1.57401 A27 1.76538 0.00027 0.00000 0.00324 0.00328 1.76866 A28 2.08086 0.00083 0.00000 -0.00379 -0.00377 2.07709 A29 2.09659 -0.00006 0.00000 -0.00544 -0.00600 2.09058 A30 2.00693 0.00003 0.00000 -0.00703 -0.00717 1.99976 D1 1.10991 -0.00103 0.00000 0.00093 0.00066 1.11058 D2 -1.65753 -0.00032 0.00000 0.01530 0.01504 -1.64250 D3 3.03066 -0.00034 0.00000 0.03476 0.03463 3.06529 D4 0.26322 0.00037 0.00000 0.04914 0.04900 0.31222 D5 -0.59679 0.00150 0.00000 -0.00454 -0.00456 -0.60135 D6 2.91894 0.00221 0.00000 0.00983 0.00982 2.92876 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09672 -0.00030 0.00000 0.00172 0.00199 -2.09473 D9 2.16583 0.00024 0.00000 0.01264 0.01303 2.17885 D10 -2.16583 -0.00024 0.00000 -0.01264 -0.01303 -2.17885 D11 2.02064 -0.00054 0.00000 -0.01092 -0.01104 2.00960 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09672 0.00030 0.00000 -0.00172 -0.00199 2.09473 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02064 0.00054 0.00000 0.01092 0.01104 -2.00960 D16 -1.14871 0.00122 0.00000 0.03809 0.03779 -1.11092 D17 -3.11330 -0.00105 0.00000 0.04857 0.04850 -3.06480 D18 0.60659 0.00370 0.00000 0.03691 0.03685 0.64344 D19 1.61960 0.00036 0.00000 0.02289 0.02261 1.64221 D20 -0.34499 -0.00191 0.00000 0.03338 0.03331 -0.31167 D21 -2.90828 0.00284 0.00000 0.02171 0.02166 -2.88662 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09695 -0.00069 0.00000 -0.00092 -0.00096 2.09599 D24 -2.17592 -0.00056 0.00000 0.00286 0.00288 -2.17304 D25 2.17592 0.00056 0.00000 -0.00286 -0.00288 2.17304 D26 -2.01031 -0.00013 0.00000 -0.00378 -0.00385 -2.01416 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09695 0.00069 0.00000 0.00092 0.00096 -2.09599 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01031 0.00013 0.00000 0.00378 0.00385 2.01416 D31 1.14871 -0.00122 0.00000 -0.03809 -0.03779 1.11092 D32 -1.61960 -0.00036 0.00000 -0.02289 -0.02261 -1.64221 D33 -0.60659 -0.00370 0.00000 -0.03691 -0.03685 -0.64344 D34 2.90828 -0.00284 0.00000 -0.02171 -0.02166 2.88662 D35 3.11330 0.00105 0.00000 -0.04857 -0.04850 3.06480 D36 0.34499 0.00191 0.00000 -0.03338 -0.03331 0.31167 D37 -1.10991 0.00103 0.00000 -0.00093 -0.00066 -1.11058 D38 0.59679 -0.00150 0.00000 0.00454 0.00456 0.60135 D39 -3.03066 0.00034 0.00000 -0.03476 -0.03463 -3.06529 D40 1.65753 0.00032 0.00000 -0.01530 -0.01504 1.64250 D41 -2.91894 -0.00221 0.00000 -0.00983 -0.00982 -2.92876 D42 -0.26322 -0.00037 0.00000 -0.04914 -0.04900 -0.31222 Item Value Threshold Converged? Maximum Force 0.019525 0.000450 NO RMS Force 0.004591 0.000300 NO Maximum Displacement 0.145297 0.001800 NO RMS Displacement 0.043967 0.001200 NO Predicted change in Energy=-6.103797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174860 1.211608 1.080986 2 6 0 -0.410318 0.002587 1.412551 3 6 0 0.179287 -1.214030 1.077847 4 6 0 0.179287 -1.214030 -1.077847 5 6 0 -0.410318 0.002587 -1.412551 6 6 0 0.174860 1.211608 -1.080986 7 1 0 -0.344066 2.135063 1.293360 8 1 0 -1.477646 0.002156 1.598488 9 1 0 -1.477646 0.002156 -1.598488 10 1 0 1.252461 1.290589 -1.084459 11 1 0 -0.344066 2.135063 -1.293360 12 1 0 1.252461 1.290589 1.084459 13 1 0 -0.344291 -2.134277 1.291587 14 1 0 1.255404 -1.293717 1.122471 15 1 0 1.255404 -1.293717 -1.122471 16 1 0 -0.344291 -2.134277 -1.291587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383511 0.000000 3 C 2.425644 1.392774 0.000000 4 C 3.247199 2.833703 2.155694 0.000000 5 C 2.832295 2.825102 2.833703 1.392774 0.000000 6 C 2.161972 2.832295 3.247199 2.425644 1.383511 7 H 1.080350 2.136832 3.396582 4.136780 3.445838 8 H 2.112193 1.083402 2.120284 3.374508 3.194611 9 H 3.372407 3.194611 3.374508 2.120284 1.083402 10 H 2.420044 3.264788 3.478561 2.724860 2.128715 11 H 2.599918 3.445838 4.136780 3.396582 2.136832 12 H 1.080497 2.128715 2.724860 3.478561 3.264788 13 H 3.392465 2.141303 1.080127 2.595227 3.447159 14 H 2.728727 2.130536 1.079986 2.450669 3.298693 15 H 3.507058 3.298693 2.450669 1.079986 2.130536 16 H 4.134437 3.447159 2.595227 1.080127 2.141303 6 7 8 9 10 6 C 0.000000 7 H 2.599918 0.000000 8 H 3.372407 2.434625 0.000000 9 H 2.112193 3.767901 3.196976 0.000000 10 H 1.080497 2.985977 4.038780 3.062314 0.000000 11 H 1.080350 2.586720 3.767901 2.434625 1.818152 12 H 2.420044 1.818152 3.062314 4.038780 2.168917 13 H 4.134437 4.269341 2.437833 3.768471 4.463733 14 H 3.507058 3.787353 3.061934 4.068473 3.398409 15 H 2.728727 4.488995 4.068473 3.061934 2.584587 16 H 3.392465 4.990914 3.768471 2.437833 3.784472 11 12 13 14 15 11 H 0.000000 12 H 2.985977 0.000000 13 H 4.990914 3.784472 0.000000 14 H 4.488995 2.584587 1.814984 0.000000 15 H 3.787353 3.398409 3.015501 2.244943 0.000000 16 H 4.269341 4.463733 2.583173 3.015501 1.814984 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 0.176861 1.211252 1.080986 2 6 0 -0.410523 0.003301 1.412551 3 6 0 0.176861 -1.214390 1.077847 4 6 0 0.176861 -1.214390 -1.077847 5 6 0 -0.410523 0.003301 -1.412551 6 6 0 0.176861 1.211252 -1.080986 7 1 0 -0.340379 2.135653 1.293360 8 1 0 -1.477850 0.004819 1.598488 9 1 0 -1.477850 0.004819 -1.598488 10 1 0 1.254604 1.288266 -1.084459 11 1 0 -0.340379 2.135653 -1.293360 12 1 0 1.254604 1.288266 1.084459 13 1 0 -0.348396 -2.133680 1.291587 14 1 0 1.252831 -1.296040 1.122471 15 1 0 1.252831 -1.296040 -1.122471 16 1 0 -0.348396 -2.133680 -1.291587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4937142 3.6790657 2.3363123 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2035815097 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.87D-03 NBF= 70 70 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 70 70 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat_TS_QTS3_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973917 0.000000 0.000000 0.226905 Ang= 26.23 deg. 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') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=73174084. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557824528 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0094 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 0.000667069 0.002849764 0.001481625 2 6 0.000665967 -0.002989298 0.003019601 3 6 -0.001411650 0.000520502 -0.001398735 4 6 -0.001411650 0.000520502 0.001398735 5 6 0.000665967 -0.002989298 -0.003019601 6 6 0.000667069 0.002849764 -0.001481625 7 1 -0.001640736 0.003569649 0.001513454 8 1 -0.004810840 -0.000055917 0.000469640 9 1 -0.004810840 -0.000055917 -0.000469640 10 1 0.003742800 0.000349105 -0.000721408 11 1 -0.001640736 0.003569649 -0.001513454 12 1 0.003742800 0.000349105 0.000721408 13 1 -0.001790234 -0.003723306 0.001659963 14 1 0.004577624 -0.000520498 -0.000873353 15 1 0.004577624 -0.000520498 0.000873353 16 1 -0.001790234 -0.003723306 -0.001659963 ------------------------------------------------------------------- Cartesian Forces: Max 0.004810840 RMS 0.002336613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007494761 RMS 0.002079903 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 --- -0.02056 0.00670 0.01511 0.02377 0.02464 Eigenvalues --- 0.03117 0.04200 0.04415 0.05515 0.05622 Eigenvalues --- 0.06410 0.06643 0.06685 0.06941 0.07352 Eigenvalues --- 0.07881 0.07979 0.08032 0.08332 0.08352 Eigenvalues --- 0.08860 0.09886 0.11729 0.14914 0.14942 Eigenvalues --- 0.16080 0.19377 0.22162 0.36438 0.36443 Eigenvalues --- 0.36652 0.36702 0.36703 0.36717 0.36733 Eigenvalues --- 0.36734 0.36734 0.36947 0.43790 0.44508 Eigenvalues --- 0.46467 0.490831000.000001000.000001000.00000 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 D17 D35 D39 1 0.62210 -0.61950 -0.12705 0.12705 0.12644 D3 D42 D4 D20 D36 1 -0.12644 0.12551 -0.12551 -0.12539 0.12539 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04612 -0.04612 0.00283 -0.02056 2 R2 -0.62210 0.62210 0.00000 0.00670 3 R3 0.00301 -0.00301 0.00000 0.01511 4 R4 0.00250 -0.00250 -0.00030 0.02377 5 R5 -0.04621 0.04621 0.00000 0.02464 6 R6 0.00001 -0.00001 -0.00057 0.03117 7 R7 0.61950 -0.61950 0.00026 0.04200 8 R8 -0.00301 0.00301 0.00000 0.04415 9 R9 -0.00250 0.00250 0.00000 0.05515 10 R10 -0.04621 0.04621 -0.00039 0.05622 11 R11 -0.00250 0.00250 0.00000 0.06410 12 R12 -0.00301 0.00301 0.00122 0.06643 13 R13 0.04612 -0.04612 0.00000 0.06685 14 R14 0.00001 -0.00001 0.00000 0.06941 15 R15 0.00250 -0.00250 -0.00034 0.07352 16 R16 0.00301 -0.00301 0.00072 0.07881 17 A1 0.11780 -0.11780 0.00000 0.07979 18 A2 -0.02863 0.02863 0.00186 0.08032 19 A3 -0.01990 0.01990 0.00043 0.08332 20 A4 -0.00148 0.00148 0.00000 0.08352 21 A5 0.00913 -0.00913 0.00000 0.08860 22 A6 -0.01718 0.01718 0.00017 0.09886 23 A7 0.00001 -0.00001 -0.00086 0.11729 24 A8 -0.00621 0.00621 0.00026 0.14914 25 A9 0.00608 -0.00608 0.00000 0.14942 26 A10 -0.11728 0.11728 0.00000 0.16080 27 A11 0.02963 -0.02963 0.00000 0.19377 28 A12 0.02354 -0.02354 0.00035 0.22162 29 A13 0.00045 -0.00045 0.00000 0.36438 30 A14 -0.01010 0.01010 0.00278 0.36443 31 A15 0.01832 -0.01832 0.00285 0.36652 32 A16 -0.11728 0.11728 0.00000 0.36702 33 A17 -0.01010 0.01010 0.00000 0.36703 34 A18 0.00045 -0.00045 0.00009 0.36717 35 A19 0.02354 -0.02354 0.00022 0.36733 36 A20 0.02963 -0.02963 0.00000 0.36734 37 A21 0.01832 -0.01832 0.00000 0.36734 38 A22 0.00001 -0.00001 0.00533 0.36947 39 A23 0.00608 -0.00608 0.00000 0.43790 40 A24 -0.00621 0.00621 -0.00164 0.44508 41 A25 0.11780 -0.11780 0.00000 0.46467 42 A26 0.00913 -0.00913 0.00623 0.49083 43 A27 -0.00148 0.00148 0.000001000.00000 44 A28 -0.01990 0.01990 0.000001000.00000 45 A29 -0.02863 0.02863 0.000001000.00000 46 A30 -0.01718 0.01718 0.000001000.00000 47 D1 0.05808 -0.05808 0.000001000.00000 48 D2 0.05715 -0.05715 0.000001000.00000 49 D3 0.12644 -0.12644 0.000001000.00000 50 D4 0.12551 -0.12551 0.000001000.00000 51 D5 -0.01636 0.01636 0.000001000.00000 52 D6 -0.01729 0.01729 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00084 -0.00084 0.000001000.00000 55 D9 0.01656 -0.01656 0.000001000.00000 56 D10 -0.01656 0.01656 0.000001000.00000 57 D11 -0.01572 0.01572 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00084 0.00084 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01572 -0.01572 0.000001000.00000 62 D16 0.05920 -0.05920 0.000001000.00000 63 D17 0.12705 -0.12705 0.000001000.00000 64 D18 -0.01454 0.01454 0.000001000.00000 65 D19 0.05754 -0.05754 0.000001000.00000 66 D20 0.12539 -0.12539 0.000001000.00000 67 D21 -0.01620 0.01620 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00090 0.00090 0.000001000.00000 70 D24 0.01558 -0.01558 0.000001000.00000 71 D25 -0.01558 0.01558 0.000001000.00000 72 D26 -0.01648 0.01648 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00090 -0.00090 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01648 -0.01648 0.000001000.00000 77 D31 -0.05920 0.05920 0.000001000.00000 78 D32 -0.05754 0.05754 0.000001000.00000 79 D33 0.01454 -0.01454 0.000001000.00000 80 D34 0.01620 -0.01620 0.000001000.00000 81 D35 -0.12705 0.12705 0.000001000.00000 82 D36 -0.12539 0.12539 0.000001000.00000 83 D37 -0.05808 0.05808 0.000001000.00000 84 D38 0.01636 -0.01636 0.000001000.00000 85 D39 -0.12644 0.12644 0.000001000.00000 86 D40 -0.05715 0.05715 0.000001000.00000 87 D41 0.01729 -0.01729 0.000001000.00000 88 D42 -0.12551 0.12551 0.000001000.00000 RFO step: Lambda0=3.822329974D-04 Lambda=-3.07051667D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01452249 RMS(Int)= 0.00010131 Iteration 2 RMS(Cart)= 0.00013724 RMS(Int)= 0.00005282 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005282 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61446 0.00749 0.00000 0.01420 0.01420 2.62865 R2 4.08553 0.00542 0.00000 -0.06201 -0.06204 4.02350 R3 2.04157 0.00414 0.00000 0.00581 0.00581 2.04737 R4 2.04184 0.00376 0.00000 0.00521 0.00521 2.04705 R5 2.63196 0.00426 0.00000 -0.00260 -0.00259 2.62937 R6 2.04733 0.00482 0.00000 0.00636 0.00636 2.05369 R7 4.07367 0.00117 0.00000 0.10216 0.10219 4.17586 R8 2.04114 0.00437 0.00000 0.00529 0.00529 2.04643 R9 2.04088 0.00456 0.00000 0.00568 0.00568 2.04656 R10 2.63196 0.00426 0.00000 -0.00260 -0.00259 2.62937 R11 2.04088 0.00456 0.00000 0.00568 0.00568 2.04656 R12 2.04114 0.00437 0.00000 0.00529 0.00529 2.04643 R13 2.61446 0.00749 0.00000 0.01420 0.01420 2.62865 R14 2.04733 0.00482 0.00000 0.00636 0.00636 2.05369 R15 2.04184 0.00376 0.00000 0.00521 0.00521 2.04705 R16 2.04157 0.00414 0.00000 0.00581 0.00581 2.04737 A1 1.81281 -0.00046 0.00000 0.01525 0.01523 1.82804 A2 2.09058 0.00001 0.00000 -0.00430 -0.00444 2.08614 A3 2.07709 -0.00018 0.00000 -0.00455 -0.00469 2.07240 A4 1.76866 0.00095 0.00000 0.00454 0.00457 1.77323 A5 1.57401 0.00020 0.00000 0.00564 0.00567 1.57968 A6 1.99976 -0.00016 0.00000 -0.00428 -0.00437 1.99539 A7 2.12551 0.00040 0.00000 0.00064 0.00064 2.12615 A8 2.04673 0.00002 0.00000 -0.00080 -0.00079 2.04594 A9 2.04648 -0.00046 0.00000 0.00008 0.00008 2.04656 A10 1.81349 0.00067 0.00000 -0.01540 -0.01536 1.79812 A11 2.08457 -0.00031 0.00000 0.00466 0.00459 2.08915 A12 2.06728 0.00031 0.00000 0.00488 0.00470 2.07198 A13 1.76999 0.00030 0.00000 0.00196 0.00197 1.77196 A14 1.61213 -0.00096 0.00000 -0.00961 -0.00959 1.60254 A15 1.99540 -0.00003 0.00000 0.00313 0.00307 1.99847 A16 1.81349 0.00067 0.00000 -0.01540 -0.01536 1.79812 A17 1.61213 -0.00096 0.00000 -0.00961 -0.00959 1.60254 A18 1.76999 0.00030 0.00000 0.00196 0.00197 1.77196 A19 2.06728 0.00031 0.00000 0.00488 0.00470 2.07198 A20 2.08457 -0.00031 0.00000 0.00466 0.00459 2.08915 A21 1.99540 -0.00003 0.00000 0.00313 0.00307 1.99847 A22 2.12551 0.00040 0.00000 0.00064 0.00064 2.12615 A23 2.04648 -0.00046 0.00000 0.00008 0.00008 2.04656 A24 2.04673 0.00002 0.00000 -0.00080 -0.00079 2.04594 A25 1.81281 -0.00046 0.00000 0.01525 0.01523 1.82804 A26 1.57401 0.00020 0.00000 0.00564 0.00567 1.57968 A27 1.76866 0.00095 0.00000 0.00454 0.00457 1.77323 A28 2.07709 -0.00018 0.00000 -0.00455 -0.00469 2.07240 A29 2.09058 0.00001 0.00000 -0.00430 -0.00444 2.08614 A30 1.99976 -0.00016 0.00000 -0.00428 -0.00437 1.99539 D1 1.11058 -0.00074 0.00000 0.00743 0.00741 1.11798 D2 -1.64250 -0.00051 0.00000 0.00765 0.00762 -1.63487 D3 3.06529 0.00012 0.00000 0.02192 0.02187 3.08716 D4 0.31222 0.00035 0.00000 0.02214 0.02209 0.33431 D5 -0.60135 -0.00064 0.00000 -0.00686 -0.00682 -0.60817 D6 2.92876 -0.00042 0.00000 -0.00665 -0.00661 2.92216 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09473 0.00020 0.00000 0.00088 0.00086 -2.09387 D9 2.17885 0.00023 0.00000 0.00356 0.00359 2.18245 D10 -2.17885 -0.00023 0.00000 -0.00356 -0.00359 -2.18245 D11 2.00960 -0.00003 0.00000 -0.00268 -0.00273 2.00687 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09473 -0.00020 0.00000 -0.00088 -0.00086 2.09387 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00960 0.00003 0.00000 0.00268 0.00273 -2.00687 D16 -1.11092 0.00017 0.00000 0.00786 0.00785 -1.10307 D17 -3.06480 -0.00052 0.00000 0.01401 0.01402 -3.05078 D18 0.64344 -0.00046 0.00000 -0.01106 -0.01110 0.63234 D19 1.64221 0.00005 0.00000 0.00746 0.00745 1.64966 D20 -0.31167 -0.00065 0.00000 0.01360 0.01362 -0.29805 D21 -2.88662 -0.00058 0.00000 -0.01146 -0.01150 -2.89812 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09599 0.00016 0.00000 -0.00081 -0.00073 2.09526 D24 -2.17304 -0.00007 0.00000 0.00035 0.00038 -2.17266 D25 2.17304 0.00007 0.00000 -0.00035 -0.00038 2.17266 D26 -2.01416 0.00023 0.00000 -0.00116 -0.00111 -2.01527 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09599 -0.00016 0.00000 0.00081 0.00073 -2.09526 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01416 -0.00023 0.00000 0.00116 0.00111 2.01527 D31 1.11092 -0.00017 0.00000 -0.00786 -0.00785 1.10307 D32 -1.64221 -0.00005 0.00000 -0.00746 -0.00745 -1.64966 D33 -0.64344 0.00046 0.00000 0.01106 0.01110 -0.63234 D34 2.88662 0.00058 0.00000 0.01146 0.01150 2.89812 D35 3.06480 0.00052 0.00000 -0.01401 -0.01402 3.05078 D36 0.31167 0.00065 0.00000 -0.01360 -0.01362 0.29805 D37 -1.11058 0.00074 0.00000 -0.00743 -0.00741 -1.11798 D38 0.60135 0.00064 0.00000 0.00686 0.00682 0.60817 D39 -3.06529 -0.00012 0.00000 -0.02192 -0.02187 -3.08716 D40 1.64250 0.00051 0.00000 -0.00765 -0.00762 1.63487 D41 -2.92876 0.00042 0.00000 0.00665 0.00661 -2.92216 D42 -0.31222 -0.00035 0.00000 -0.02214 -0.02209 -0.33431 Item Value Threshold Converged? Maximum Force 0.007495 0.000450 NO RMS Force 0.002080 0.000300 NO Maximum Displacement 0.056086 0.001800 NO RMS Displacement 0.014502 0.001200 NO Predicted change in Energy=-3.698145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173833 1.213804 1.064572 2 6 0 -0.411395 0.002520 1.418471 3 6 0 0.179984 -1.217290 1.104884 4 6 0 0.179984 -1.217290 -1.104884 5 6 0 -0.411395 0.002520 -1.418471 6 6 0 0.173833 1.213804 -1.064572 7 1 0 -0.343407 2.140528 1.282399 8 1 0 -1.482068 0.003320 1.604799 9 1 0 -1.482068 0.003320 -1.604799 10 1 0 1.254160 1.292808 -1.074192 11 1 0 -0.343407 2.140528 -1.282399 12 1 0 1.254160 1.292808 1.074192 13 1 0 -0.344958 -2.139431 1.321266 14 1 0 1.259544 -1.296282 1.139252 15 1 0 1.259544 -1.296282 -1.139252 16 1 0 -0.344958 -2.139431 -1.321266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391023 0.000000 3 C 2.431436 1.391403 0.000000 4 C 3.258342 2.864435 2.209768 0.000000 5 C 2.824040 2.836941 2.864435 1.391403 0.000000 6 C 2.129144 2.824040 3.258342 2.431436 1.391023 7 H 1.083423 2.143412 3.402998 4.153072 3.445344 8 H 2.121114 1.086766 2.121844 3.405097 3.207257 9 H 3.366425 3.207257 3.405097 2.121844 1.086766 10 H 2.397427 3.263783 3.493253 2.730456 2.134817 11 H 2.575777 3.445344 4.153072 3.402998 2.143412 12 H 1.083254 2.134817 2.730456 3.493253 3.263783 13 H 3.402825 2.145185 1.082925 2.648039 3.478293 14 H 2.735850 2.134687 1.082992 2.491554 3.319770 15 H 3.512284 3.319770 2.491554 1.082992 2.134687 16 H 4.147957 3.478293 2.648039 1.082925 2.145185 6 7 8 9 10 6 C 0.000000 7 H 2.575777 0.000000 8 H 3.366425 2.442980 0.000000 9 H 2.121114 3.768304 3.209597 0.000000 10 H 1.083254 2.970584 4.040632 3.071037 0.000000 11 H 1.083423 2.564797 3.768304 2.442980 1.820494 12 H 2.397427 1.820494 3.071037 4.040632 2.148383 13 H 4.147957 4.280136 2.442293 3.800823 4.480587 14 H 3.512284 3.794945 3.069550 4.090870 3.406281 15 H 2.735850 4.499501 4.090870 3.069550 2.589913 16 H 3.402825 5.009703 3.800823 2.442293 3.794534 11 12 13 14 15 11 H 0.000000 12 H 2.970584 0.000000 13 H 5.009703 3.794534 0.000000 14 H 4.499501 2.589913 1.821662 0.000000 15 H 3.794945 3.406281 3.056056 2.278505 0.000000 16 H 4.280136 4.480587 2.642532 3.056056 1.821662 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 0.686116 1.016527 1.064572 2 6 0 -0.368907 0.181886 1.418471 3 6 0 -0.368907 -1.173720 1.104884 4 6 0 -0.368907 -1.173720 -1.104884 5 6 0 -0.368907 0.181886 -1.418471 6 6 0 0.686116 1.016527 -1.064572 7 1 0 0.624970 2.076064 1.282399 8 1 0 -1.331978 0.649683 1.604799 9 1 0 -1.331978 0.649683 -1.604799 10 1 0 1.692688 0.616329 -1.074192 11 1 0 0.624970 2.076064 -1.282399 12 1 0 1.692688 0.616329 1.074192 13 1 0 -1.243544 -1.774483 1.321266 14 1 0 0.568051 -1.715753 1.139252 15 1 0 0.568051 -1.715753 -1.139252 16 1 0 -1.243544 -1.774483 -1.321266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4734838 3.6467023 2.3193699 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5073168226 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.91D-03 NBF= 70 70 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 70 70 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat_TS_QTS3_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974868 0.000000 0.000000 0.222785 Ang= 25.75 deg. 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') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=73174084. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558233859 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0098 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 0.001256907 0.004041558 -0.002728438 2 6 0.000790939 -0.007015912 0.001403705 3 6 -0.002165600 0.003281881 0.004121216 4 6 -0.002165600 0.003281881 -0.004121216 5 6 0.000790939 -0.007015912 -0.001403705 6 6 0.001256907 0.004041558 0.002728438 7 1 -0.000680022 0.001752786 0.001261001 8 1 -0.002490501 -0.000002609 0.000150532 9 1 -0.002490501 -0.000002609 -0.000150532 10 1 0.001872312 0.000158322 -0.002016224 11 1 -0.000680022 0.001752786 -0.001261001 12 1 0.001872312 0.000158322 0.002016224 13 1 -0.000993436 -0.001939459 0.000756321 14 1 0.002409401 -0.000276566 -0.002193191 15 1 0.002409401 -0.000276566 0.002193191 16 1 -0.000993436 -0.001939459 -0.000756321 ------------------------------------------------------------------- Cartesian Forces: Max 0.007015912 RMS 0.002454422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006649158 RMS 0.001430278 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 2 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02113 0.00668 0.01511 0.02377 0.02464 Eigenvalues --- 0.03217 0.04116 0.04407 0.05502 0.05587 Eigenvalues --- 0.06418 0.06663 0.06686 0.06943 0.07042 Eigenvalues --- 0.07626 0.07943 0.07964 0.08313 0.08354 Eigenvalues --- 0.08886 0.09886 0.11726 0.14914 0.14942 Eigenvalues --- 0.16077 0.19380 0.22124 0.36438 0.36445 Eigenvalues --- 0.36676 0.36702 0.36703 0.36715 0.36733 Eigenvalues --- 0.36734 0.36734 0.36884 0.43829 0.44469 Eigenvalues --- 0.46484 0.491051000.000001000.000001000.00000 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 D39 D3 D42 1 0.63335 -0.60805 -0.13247 0.13247 -0.12715 D4 D20 D36 D17 D35 1 0.12715 0.12338 -0.12338 0.12063 -0.12063 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04651 0.04651 0.00106 -0.02113 2 R2 -0.60805 -0.60805 0.00000 0.00668 3 R3 0.00293 0.00293 0.00000 0.01511 4 R4 0.00243 0.00243 -0.00045 0.02377 5 R5 -0.04584 -0.04584 0.00000 0.02464 6 R6 -0.00020 -0.00020 -0.00181 0.03217 7 R7 0.63335 0.63335 0.00008 0.04116 8 R8 -0.00308 -0.00308 0.00000 0.04407 9 R9 -0.00257 -0.00257 0.00000 0.05502 10 R10 -0.04584 -0.04584 -0.00056 0.05587 11 R11 -0.00257 -0.00257 0.00000 0.06418 12 R12 -0.00308 -0.00308 0.00162 0.06663 13 R13 0.04651 0.04651 0.00000 0.06686 14 R14 -0.00020 -0.00020 0.00000 0.06943 15 R15 0.00243 0.00243 0.00083 0.07042 16 R16 0.00293 0.00293 0.00076 0.07626 17 A1 0.11389 0.11389 0.00118 0.07943 18 A2 -0.03036 -0.03036 0.00000 0.07964 19 A3 -0.02168 -0.02168 0.00003 0.08313 20 A4 0.00021 0.00021 0.00000 0.08354 21 A5 0.01262 0.01262 0.00000 0.08886 22 A6 -0.01773 -0.01773 -0.00043 0.09886 23 A7 0.00061 0.00061 -0.00065 0.11726 24 A8 -0.00572 -0.00572 0.00036 0.14914 25 A9 0.00648 0.00648 0.00000 0.14942 26 A10 -0.12062 -0.12062 0.00000 0.16077 27 A11 0.02838 0.02838 0.00000 0.19380 28 A12 0.02161 0.02161 0.00039 0.22124 29 A13 0.00193 0.00193 0.00000 0.36438 30 A14 -0.00699 -0.00699 0.00135 0.36445 31 A15 0.01785 0.01785 0.00131 0.36676 32 A16 -0.12062 -0.12062 0.00000 0.36702 33 A17 -0.00699 -0.00699 0.00000 0.36703 34 A18 0.00193 0.00193 0.00011 0.36715 35 A19 0.02161 0.02161 0.00010 0.36733 36 A20 0.02838 0.02838 0.00000 0.36734 37 A21 0.01785 0.01785 0.00000 0.36734 38 A22 0.00061 0.00061 0.00265 0.36884 39 A23 0.00648 0.00648 0.00000 0.43829 40 A24 -0.00572 -0.00572 -0.00381 0.44469 41 A25 0.11389 0.11389 0.00000 0.46484 42 A26 0.01262 0.01262 0.00310 0.49105 43 A27 0.00021 0.00021 0.000001000.00000 44 A28 -0.02168 -0.02168 0.000001000.00000 45 A29 -0.03036 -0.03036 0.000001000.00000 46 A30 -0.01773 -0.01773 0.000001000.00000 47 D1 0.06550 0.06550 0.000001000.00000 48 D2 0.06018 0.06018 0.000001000.00000 49 D3 0.13247 0.13247 0.000001000.00000 50 D4 0.12715 0.12715 0.000001000.00000 51 D5 -0.00984 -0.00984 0.000001000.00000 52 D6 -0.01516 -0.01516 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00035 0.00035 0.000001000.00000 55 D9 0.01561 0.01561 0.000001000.00000 56 D10 -0.01561 -0.01561 0.000001000.00000 57 D11 -0.01527 -0.01527 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00035 -0.00035 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01527 0.01527 0.000001000.00000 62 D16 0.05147 0.05147 0.000001000.00000 63 D17 0.12063 0.12063 0.000001000.00000 64 D18 -0.02141 -0.02141 0.000001000.00000 65 D19 0.05422 0.05422 0.000001000.00000 66 D20 0.12338 0.12338 0.000001000.00000 67 D21 -0.01866 -0.01866 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00008 -0.00008 0.000001000.00000 70 D24 0.01686 0.01686 0.000001000.00000 71 D25 -0.01686 -0.01686 0.000001000.00000 72 D26 -0.01694 -0.01694 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00008 0.00008 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01694 0.01694 0.000001000.00000 77 D31 -0.05147 -0.05147 0.000001000.00000 78 D32 -0.05422 -0.05422 0.000001000.00000 79 D33 0.02141 0.02141 0.000001000.00000 80 D34 0.01866 0.01866 0.000001000.00000 81 D35 -0.12063 -0.12063 0.000001000.00000 82 D36 -0.12338 -0.12338 0.000001000.00000 83 D37 -0.06550 -0.06550 0.000001000.00000 84 D38 0.00984 0.00984 0.000001000.00000 85 D39 -0.13247 -0.13247 0.000001000.00000 86 D40 -0.06018 -0.06018 0.000001000.00000 87 D41 0.01516 0.01516 0.000001000.00000 88 D42 -0.12715 -0.12715 0.000001000.00000 RFO step: Lambda0=5.336450117D-05 Lambda=-2.77108137D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01209809 RMS(Int)= 0.00005825 Iteration 2 RMS(Cart)= 0.00006039 RMS(Int)= 0.00001223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001223 ClnCor: largest displacement from symmetrization is 1.57D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62865 0.00665 0.00000 0.00628 0.00628 2.63493 R2 4.02350 0.00226 0.00000 0.04922 0.04923 4.07273 R3 2.04737 0.00208 0.00000 0.00253 0.00253 2.04990 R4 2.04705 0.00190 0.00000 0.00240 0.00240 2.04945 R5 2.62937 -0.00129 0.00000 -0.00115 -0.00115 2.62822 R6 2.05369 0.00248 0.00000 0.00314 0.00314 2.05683 R7 4.17586 0.00252 0.00000 -0.01568 -0.01569 4.16017 R8 2.04643 0.00228 0.00000 0.00306 0.00306 2.04950 R9 2.04656 0.00235 0.00000 0.00296 0.00296 2.04951 R10 2.62937 -0.00129 0.00000 -0.00115 -0.00115 2.62822 R11 2.04656 0.00235 0.00000 0.00296 0.00296 2.04951 R12 2.04643 0.00228 0.00000 0.00306 0.00306 2.04950 R13 2.62865 0.00665 0.00000 0.00628 0.00628 2.63493 R14 2.05369 0.00248 0.00000 0.00314 0.00314 2.05683 R15 2.04705 0.00190 0.00000 0.00240 0.00240 2.04945 R16 2.04737 0.00208 0.00000 0.00253 0.00253 2.04990 A1 1.82804 -0.00036 0.00000 -0.00767 -0.00766 1.82038 A2 2.08614 -0.00007 0.00000 -0.00110 -0.00111 2.08503 A3 2.07240 -0.00057 0.00000 -0.00231 -0.00229 2.07011 A4 1.77323 0.00086 0.00000 0.00168 0.00166 1.77489 A5 1.57968 0.00110 0.00000 0.01438 0.01437 1.59405 A6 1.99539 -0.00019 0.00000 -0.00047 -0.00051 1.99488 A7 2.12615 0.00041 0.00000 0.00036 0.00036 2.12651 A8 2.04594 0.00007 0.00000 -0.00003 -0.00003 2.04591 A9 2.04656 -0.00048 0.00000 -0.00013 -0.00013 2.04642 A10 1.79812 0.00037 0.00000 0.00578 0.00577 1.80389 A11 2.08915 -0.00018 0.00000 0.00144 0.00142 2.09057 A12 2.07198 0.00062 0.00000 0.00162 0.00162 2.07361 A13 1.77196 0.00009 0.00000 0.00238 0.00237 1.77433 A14 1.60254 -0.00153 0.00000 -0.01628 -0.01628 1.58626 A15 1.99847 0.00009 0.00000 0.00064 0.00062 1.99909 A16 1.79812 0.00037 0.00000 0.00578 0.00577 1.80389 A17 1.60254 -0.00153 0.00000 -0.01628 -0.01628 1.58626 A18 1.77196 0.00009 0.00000 0.00238 0.00237 1.77433 A19 2.07198 0.00062 0.00000 0.00162 0.00162 2.07361 A20 2.08915 -0.00018 0.00000 0.00144 0.00142 2.09057 A21 1.99847 0.00009 0.00000 0.00064 0.00062 1.99909 A22 2.12615 0.00041 0.00000 0.00036 0.00036 2.12651 A23 2.04656 -0.00048 0.00000 -0.00013 -0.00013 2.04642 A24 2.04594 0.00007 0.00000 -0.00003 -0.00003 2.04591 A25 1.82804 -0.00036 0.00000 -0.00767 -0.00766 1.82038 A26 1.57968 0.00110 0.00000 0.01438 0.01437 1.59405 A27 1.77323 0.00086 0.00000 0.00168 0.00166 1.77489 A28 2.07240 -0.00057 0.00000 -0.00231 -0.00229 2.07011 A29 2.08614 -0.00007 0.00000 -0.00110 -0.00111 2.08503 A30 1.99539 -0.00019 0.00000 -0.00047 -0.00051 1.99488 D1 1.11798 -0.00043 0.00000 -0.00155 -0.00155 1.11644 D2 -1.63487 -0.00031 0.00000 -0.00208 -0.00208 -1.63695 D3 3.08716 0.00035 0.00000 -0.00557 -0.00556 3.08160 D4 0.33431 0.00047 0.00000 -0.00609 -0.00609 0.32822 D5 -0.60817 -0.00134 0.00000 -0.01332 -0.01332 -0.62149 D6 2.92216 -0.00122 0.00000 -0.01385 -0.01385 2.90831 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09387 0.00031 0.00000 -0.00078 -0.00075 -2.09462 D9 2.18245 0.00016 0.00000 -0.00379 -0.00379 2.17866 D10 -2.18245 -0.00016 0.00000 0.00379 0.00379 -2.17866 D11 2.00687 0.00015 0.00000 0.00301 0.00305 2.00991 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09387 -0.00031 0.00000 0.00078 0.00075 2.09462 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00687 -0.00015 0.00000 -0.00301 -0.00305 -2.00991 D16 -1.10307 0.00006 0.00000 -0.00515 -0.00514 -1.10821 D17 -3.05078 -0.00022 0.00000 -0.01287 -0.01287 -3.06365 D18 0.63234 -0.00133 0.00000 -0.02050 -0.02050 0.61184 D19 1.64966 0.00006 0.00000 -0.00460 -0.00459 1.64506 D20 -0.29805 -0.00023 0.00000 -0.01232 -0.01232 -0.31037 D21 -2.89812 -0.00134 0.00000 -0.01995 -0.01995 -2.91807 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09526 0.00027 0.00000 -0.00198 -0.00200 2.09326 D24 -2.17266 0.00001 0.00000 -0.00494 -0.00495 -2.17760 D25 2.17266 -0.00001 0.00000 0.00494 0.00495 2.17760 D26 -2.01527 0.00026 0.00000 0.00295 0.00295 -2.01232 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09526 -0.00027 0.00000 0.00198 0.00200 -2.09326 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01527 -0.00026 0.00000 -0.00295 -0.00295 2.01232 D31 1.10307 -0.00006 0.00000 0.00515 0.00514 1.10821 D32 -1.64966 -0.00006 0.00000 0.00460 0.00459 -1.64506 D33 -0.63234 0.00133 0.00000 0.02050 0.02050 -0.61184 D34 2.89812 0.00134 0.00000 0.01995 0.01995 2.91807 D35 3.05078 0.00022 0.00000 0.01287 0.01287 3.06365 D36 0.29805 0.00023 0.00000 0.01232 0.01232 0.31037 D37 -1.11798 0.00043 0.00000 0.00155 0.00155 -1.11644 D38 0.60817 0.00134 0.00000 0.01332 0.01332 0.62149 D39 -3.08716 -0.00035 0.00000 0.00557 0.00556 -3.08160 D40 1.63487 0.00031 0.00000 0.00208 0.00208 1.63695 D41 -2.92216 0.00122 0.00000 0.01385 0.01385 -2.90831 D42 -0.33431 -0.00047 0.00000 0.00609 0.00609 -0.32822 Item Value Threshold Converged? Maximum Force 0.006649 0.000450 NO RMS Force 0.001430 0.000300 NO Maximum Displacement 0.054088 0.001800 NO RMS Displacement 0.012097 0.001200 NO Predicted change in Energy=-2.775308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176571 1.216358 1.077597 2 6 0 -0.412390 0.000332 1.421996 3 6 0 0.177338 -1.217586 1.100734 4 6 0 0.177338 -1.217586 -1.100734 5 6 0 -0.412390 0.000332 -1.421996 6 6 0 0.176571 1.216358 -1.077597 7 1 0 -0.343755 2.142440 1.297457 8 1 0 -1.484984 0.001310 1.606971 9 1 0 -1.484984 0.001310 -1.606971 10 1 0 1.257931 1.295205 -1.102814 11 1 0 -0.343755 2.142440 -1.297457 12 1 0 1.257931 1.295205 1.102814 13 1 0 -0.344011 -2.142993 1.319954 14 1 0 1.258992 -1.295087 1.117505 15 1 0 1.258992 -1.295087 -1.117505 16 1 0 -0.344011 -2.142993 -1.319954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394347 0.000000 3 C 2.434054 1.390795 0.000000 4 C 3.266375 2.862738 2.201468 0.000000 5 C 2.841400 2.843991 2.862738 1.390795 0.000000 6 C 2.155193 2.841400 3.266375 2.434054 1.394347 7 H 1.084761 2.146823 3.405879 4.160845 3.462479 8 H 2.125404 1.088428 2.122569 3.403041 3.213269 9 H 3.382900 3.213269 3.403041 2.122569 1.088428 10 H 2.435107 3.292618 3.512466 2.735288 2.137415 11 H 2.601778 3.462479 4.160845 3.405879 2.146823 12 H 1.084524 2.137415 2.735288 3.512466 3.292618 13 H 3.408076 2.146842 1.084547 2.643466 3.480920 14 H 2.735065 2.136431 1.084556 2.469122 3.304647 15 H 3.506774 3.304647 2.469122 1.084556 2.136431 16 H 4.159867 3.480920 2.643466 1.084547 2.146842 6 7 8 9 10 6 C 0.000000 7 H 2.601778 0.000000 8 H 3.382900 2.445944 0.000000 9 H 2.125404 3.784514 3.213943 0.000000 10 H 1.084524 3.007409 4.067024 3.074397 0.000000 11 H 1.084761 2.594914 3.784514 2.445944 1.822387 12 H 2.435107 1.822387 3.074397 4.067024 2.205628 13 H 4.159867 4.285493 2.445860 3.803517 4.500803 14 H 3.506774 3.797074 3.074024 4.078335 3.411661 15 H 2.735065 4.496380 4.078335 3.074024 2.590334 16 H 3.408076 5.021532 3.803517 2.445860 3.799286 11 12 13 14 15 11 H 0.000000 12 H 3.007409 0.000000 13 H 5.021532 3.799286 0.000000 14 H 4.496380 2.590334 1.824705 0.000000 15 H 3.797074 3.411661 3.038054 2.235010 0.000000 16 H 4.285493 4.500803 2.639908 3.038054 1.824705 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 0.689367 1.017868 1.077597 2 6 0 -0.370674 0.180070 1.421996 3 6 0 -0.370674 -1.173112 1.100734 4 6 0 -0.370674 -1.173112 -1.100734 5 6 0 -0.370674 0.180070 -1.421996 6 6 0 0.689367 1.017868 -1.077597 7 1 0 0.624648 2.078141 1.297457 8 1 0 -1.335625 0.648396 1.606971 9 1 0 -1.335625 0.648396 -1.606971 10 1 0 1.696996 0.617568 -1.102814 11 1 0 0.624648 2.078141 -1.297457 12 1 0 1.696996 0.617568 1.102814 13 1 0 -1.243210 -1.778807 1.319954 14 1 0 0.569080 -1.714259 1.117505 15 1 0 0.569080 -1.714259 -1.117505 16 1 0 -1.243210 -1.778807 -1.319954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4627336 3.6243259 2.3085511 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0748018730 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.93D-03 NBF= 70 70 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 70 70 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat_TS_QTS3_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000108 Ang= 0.01 deg. 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') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=73174084. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558545799 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0100 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 0.000029222 0.001526241 -0.001455424 2 6 0.000786244 -0.002863724 0.000334802 3 6 -0.000974927 0.001395900 0.003453988 4 6 -0.000974927 0.001395900 -0.003453988 5 6 0.000786244 -0.002863724 -0.000334802 6 6 0.000029222 0.001526241 0.001455424 7 1 -0.000330812 0.000951322 0.000751379 8 1 -0.001335675 0.000006909 0.000105871 9 1 -0.001335675 0.000006909 -0.000105871 10 1 0.001191155 0.000114420 -0.000363146 11 1 -0.000330812 0.000951322 -0.000751379 12 1 0.001191155 0.000114420 0.000363146 13 1 -0.000479173 -0.000958674 0.000438749 14 1 0.001113965 -0.000172393 -0.000931177 15 1 0.001113965 -0.000172393 0.000931177 16 1 -0.000479173 -0.000958674 -0.000438749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003453988 RMS 0.001235344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002827092 RMS 0.000692907 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03641 0.00667 0.01512 0.02418 0.02463 Eigenvalues --- 0.03256 0.04186 0.04401 0.05499 0.05518 Eigenvalues --- 0.06431 0.06694 0.06782 0.06936 0.07115 Eigenvalues --- 0.07420 0.07961 0.08040 0.08356 0.08361 Eigenvalues --- 0.08871 0.09874 0.11610 0.14930 0.14945 Eigenvalues --- 0.16059 0.19370 0.22092 0.36418 0.36438 Eigenvalues --- 0.36679 0.36702 0.36703 0.36712 0.36733 Eigenvalues --- 0.36734 0.36734 0.36827 0.43855 0.44373 Eigenvalues --- 0.46492 0.493441000.000001000.000001000.00000 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 D33 D18 D34 1 0.61223 -0.52817 0.13082 -0.13082 0.12568 D21 D3 D39 A16 A10 1 -0.12568 0.10784 -0.10784 -0.10659 -0.10659 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04630 0.09288 0.00272 -0.03641 2 R2 -0.61369 -0.52817 0.00000 0.00667 3 R3 0.00295 0.00176 0.00000 0.01512 4 R4 0.00245 0.00257 -0.00029 0.02418 5 R5 -0.04593 -0.10341 0.00000 0.02463 6 R6 -0.00014 -0.00034 -0.00105 0.03256 7 R7 0.62826 0.61223 0.00034 0.04186 8 R8 -0.00307 -0.00237 0.00000 0.04401 9 R9 -0.00256 -0.00347 0.00000 0.05499 10 R10 -0.04593 -0.10341 -0.00069 0.05518 11 R11 -0.00256 -0.00347 0.00000 0.06431 12 R12 -0.00307 -0.00237 0.00000 0.06694 13 R13 0.04630 0.09288 0.00196 0.06782 14 R14 -0.00014 -0.00034 0.00000 0.06936 15 R15 0.00245 0.00257 0.00045 0.07115 16 R16 0.00295 0.00176 0.00033 0.07420 17 A1 0.11527 0.09823 0.00000 0.07961 18 A2 -0.03019 -0.03937 0.00022 0.08040 19 A3 -0.02245 -0.04466 0.00016 0.08356 20 A4 0.00003 -0.00028 0.00000 0.08361 21 A5 0.01140 0.09461 0.00000 0.08871 22 A6 -0.01808 -0.01961 -0.00026 0.09874 23 A7 0.00031 0.00392 -0.00085 0.11610 24 A8 -0.00585 -0.00715 0.00011 0.14930 25 A9 0.00633 0.00554 0.00000 0.14945 26 A10 -0.11912 -0.10659 0.00000 0.16059 27 A11 0.02871 0.03833 0.00000 0.19370 28 A12 0.02050 0.04419 0.00073 0.22092 29 A13 0.00167 0.00577 0.00186 0.36418 30 A14 -0.00799 -0.10653 0.00000 0.36438 31 A15 0.01757 0.02381 0.00160 0.36679 32 A16 -0.11912 -0.10659 0.00000 0.36702 33 A17 -0.00799 -0.10653 0.00000 0.36703 34 A18 0.00167 0.00577 0.00004 0.36712 35 A19 0.02050 0.04419 0.00009 0.36733 36 A20 0.02871 0.03833 0.00000 0.36734 37 A21 0.01757 0.02381 0.00000 0.36734 38 A22 0.00031 0.00392 0.00269 0.36827 39 A23 0.00633 0.00554 0.00000 0.43855 40 A24 -0.00585 -0.00715 -0.00268 0.44373 41 A25 0.11527 0.09823 0.00000 0.46492 42 A26 0.01140 0.09461 0.00266 0.49344 43 A27 0.00003 -0.00028 0.000001000.00000 44 A28 -0.02245 -0.04466 0.000001000.00000 45 A29 -0.03019 -0.03937 0.000001000.00000 46 A30 -0.01808 -0.01961 0.000001000.00000 47 D1 0.06249 0.05779 0.000001000.00000 48 D2 0.05888 0.04998 0.000001000.00000 49 D3 0.12986 0.10784 0.000001000.00000 50 D4 0.12625 0.10003 0.000001000.00000 51 D5 -0.01194 -0.09786 0.000001000.00000 52 D6 -0.01555 -0.10567 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00008 0.00052 0.000001000.00000 55 D9 0.01578 -0.00195 0.000001000.00000 56 D10 -0.01578 0.00195 0.000001000.00000 57 D11 -0.01586 0.00247 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00008 -0.00052 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01586 -0.00247 0.000001000.00000 62 D16 0.05442 0.04435 0.000001000.00000 63 D17 0.12331 0.09448 0.000001000.00000 64 D18 -0.01894 -0.13082 0.000001000.00000 65 D19 0.05547 0.04949 0.000001000.00000 66 D20 0.12436 0.09962 0.000001000.00000 67 D21 -0.01789 -0.12568 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00064 -0.00068 0.000001000.00000 70 D24 0.01700 -0.00065 0.000001000.00000 71 D25 -0.01700 0.00065 0.000001000.00000 72 D26 -0.01636 -0.00003 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00064 0.00068 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01636 0.00003 0.000001000.00000 77 D31 -0.05442 -0.04435 0.000001000.00000 78 D32 -0.05547 -0.04949 0.000001000.00000 79 D33 0.01894 0.13082 0.000001000.00000 80 D34 0.01789 0.12568 0.000001000.00000 81 D35 -0.12331 -0.09448 0.000001000.00000 82 D36 -0.12436 -0.09962 0.000001000.00000 83 D37 -0.06249 -0.05779 0.000001000.00000 84 D38 0.01194 0.09786 0.000001000.00000 85 D39 -0.12986 -0.10784 0.000001000.00000 86 D40 -0.05888 -0.04998 0.000001000.00000 87 D41 0.01555 0.10567 0.000001000.00000 88 D42 -0.12625 -0.10003 0.000001000.00000 RFO step: Lambda0=2.013640403D-04 Lambda=-1.86293378D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01003434 RMS(Int)= 0.00004105 Iteration 2 RMS(Cart)= 0.00005128 RMS(Int)= 0.00002243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002243 ClnCor: largest displacement from symmetrization is 8.11D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63493 0.00283 0.00000 -0.00134 -0.00134 2.63360 R2 4.07273 0.00044 0.00000 0.07008 0.07009 4.14282 R3 2.04990 0.00112 0.00000 0.00296 0.00296 2.05286 R4 2.04945 0.00120 0.00000 0.00340 0.00340 2.05286 R5 2.62822 -0.00045 0.00000 0.00623 0.00623 2.63445 R6 2.05683 0.00133 0.00000 0.00381 0.00381 2.06064 R7 4.16017 0.00262 0.00000 -0.02610 -0.02611 4.13406 R8 2.04950 0.00114 0.00000 0.00327 0.00327 2.05277 R9 2.04951 0.00111 0.00000 0.00320 0.00320 2.05271 R10 2.62822 -0.00045 0.00000 0.00623 0.00623 2.63445 R11 2.04951 0.00111 0.00000 0.00320 0.00320 2.05271 R12 2.04950 0.00114 0.00000 0.00327 0.00327 2.05277 R13 2.63493 0.00283 0.00000 -0.00134 -0.00134 2.63360 R14 2.05683 0.00133 0.00000 0.00381 0.00381 2.06064 R15 2.04945 0.00120 0.00000 0.00340 0.00340 2.05286 R16 2.04990 0.00112 0.00000 0.00296 0.00296 2.05286 A1 1.82038 0.00005 0.00000 -0.00921 -0.00920 1.81117 A2 2.08503 -0.00010 0.00000 0.00299 0.00298 2.08801 A3 2.07011 -0.00011 0.00000 0.00299 0.00291 2.07302 A4 1.77489 0.00042 0.00000 0.00360 0.00360 1.77849 A5 1.59405 0.00006 0.00000 -0.00788 -0.00786 1.58619 A6 1.99488 -0.00007 0.00000 0.00129 0.00127 1.99616 A7 2.12651 0.00046 0.00000 0.00269 0.00269 2.12920 A8 2.04591 -0.00018 0.00000 -0.00079 -0.00080 2.04511 A9 2.04642 -0.00026 0.00000 -0.00136 -0.00135 2.04508 A10 1.80389 -0.00007 0.00000 0.00892 0.00891 1.81280 A11 2.09057 -0.00008 0.00000 -0.00234 -0.00241 2.08816 A12 2.07361 0.00030 0.00000 -0.00188 -0.00190 2.07171 A13 1.77433 0.00032 0.00000 0.00596 0.00597 1.78030 A14 1.58626 -0.00071 0.00000 -0.00154 -0.00154 1.58472 A15 1.99909 0.00001 0.00000 -0.00292 -0.00294 1.99615 A16 1.80389 -0.00007 0.00000 0.00892 0.00891 1.81280 A17 1.58626 -0.00071 0.00000 -0.00154 -0.00154 1.58472 A18 1.77433 0.00032 0.00000 0.00596 0.00597 1.78030 A19 2.07361 0.00030 0.00000 -0.00188 -0.00190 2.07171 A20 2.09057 -0.00008 0.00000 -0.00234 -0.00241 2.08816 A21 1.99909 0.00001 0.00000 -0.00292 -0.00294 1.99615 A22 2.12651 0.00046 0.00000 0.00269 0.00269 2.12920 A23 2.04642 -0.00026 0.00000 -0.00136 -0.00135 2.04508 A24 2.04591 -0.00018 0.00000 -0.00079 -0.00080 2.04511 A25 1.82038 0.00005 0.00000 -0.00921 -0.00920 1.81117 A26 1.59405 0.00006 0.00000 -0.00788 -0.00786 1.58619 A27 1.77489 0.00042 0.00000 0.00360 0.00360 1.77849 A28 2.07011 -0.00011 0.00000 0.00299 0.00291 2.07302 A29 2.08503 -0.00010 0.00000 0.00299 0.00298 2.08801 A30 1.99488 -0.00007 0.00000 0.00129 0.00127 1.99616 D1 1.11644 -0.00022 0.00000 -0.00580 -0.00578 1.11066 D2 -1.63695 -0.00020 0.00000 -0.00703 -0.00702 -1.64397 D3 3.08160 0.00029 0.00000 -0.00636 -0.00636 3.07525 D4 0.32822 0.00031 0.00000 -0.00759 -0.00760 0.32062 D5 -0.62149 -0.00028 0.00000 0.00804 0.00806 -0.61343 D6 2.90831 -0.00026 0.00000 0.00680 0.00682 2.91513 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09462 0.00009 0.00000 0.00090 0.00085 -2.09377 D9 2.17866 0.00010 0.00000 0.00102 0.00100 2.17965 D10 -2.17866 -0.00010 0.00000 -0.00102 -0.00100 -2.17965 D11 2.00991 -0.00001 0.00000 -0.00012 -0.00015 2.00977 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09462 -0.00009 0.00000 -0.00090 -0.00085 2.09377 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00991 0.00001 0.00000 0.00012 0.00015 -2.00977 D16 -1.10821 0.00027 0.00000 -0.00327 -0.00325 -1.11147 D17 -3.06365 -0.00004 0.00000 -0.01595 -0.01593 -3.07958 D18 0.61184 -0.00052 0.00000 -0.00043 -0.00043 0.61141 D19 1.64506 0.00027 0.00000 -0.00192 -0.00190 1.64316 D20 -0.31037 -0.00004 0.00000 -0.01460 -0.01458 -0.32495 D21 -2.91807 -0.00052 0.00000 0.00093 0.00092 -2.91715 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09326 0.00010 0.00000 -0.00101 -0.00103 2.09223 D24 -2.17760 -0.00002 0.00000 -0.00369 -0.00373 -2.18134 D25 2.17760 0.00002 0.00000 0.00369 0.00373 2.18134 D26 -2.01232 0.00013 0.00000 0.00268 0.00271 -2.00961 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09326 -0.00010 0.00000 0.00101 0.00103 -2.09223 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01232 -0.00013 0.00000 -0.00268 -0.00271 2.00961 D31 1.10821 -0.00027 0.00000 0.00327 0.00325 1.11147 D32 -1.64506 -0.00027 0.00000 0.00192 0.00190 -1.64316 D33 -0.61184 0.00052 0.00000 0.00043 0.00043 -0.61141 D34 2.91807 0.00052 0.00000 -0.00093 -0.00092 2.91715 D35 3.06365 0.00004 0.00000 0.01595 0.01593 3.07958 D36 0.31037 0.00004 0.00000 0.01460 0.01458 0.32495 D37 -1.11644 0.00022 0.00000 0.00580 0.00578 -1.11066 D38 0.62149 0.00028 0.00000 -0.00804 -0.00806 0.61343 D39 -3.08160 -0.00029 0.00000 0.00636 0.00636 -3.07525 D40 1.63695 0.00020 0.00000 0.00703 0.00702 1.64397 D41 -2.90831 0.00026 0.00000 -0.00680 -0.00682 -2.91513 D42 -0.32822 -0.00031 0.00000 0.00759 0.00760 -0.32062 Item Value Threshold Converged? Maximum Force 0.002827 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.042878 0.001800 NO RMS Displacement 0.010029 0.001200 NO Predicted change in Energy= 7.783121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176651 1.218899 1.096142 2 6 0 -0.411851 -0.000043 1.427923 3 6 0 0.175884 -1.219239 1.093824 4 6 0 0.175884 -1.219239 -1.093824 5 6 0 -0.411851 -0.000043 -1.427923 6 6 0 0.176651 1.218899 -1.096142 7 1 0 -0.344264 2.145494 1.320147 8 1 0 -1.486065 0.000191 1.615365 9 1 0 -1.486065 0.000191 -1.615365 10 1 0 1.259941 1.298314 -1.112859 11 1 0 -0.344264 2.145494 -1.320147 12 1 0 1.259941 1.298314 1.112859 13 1 0 -0.343798 -2.146005 1.319741 14 1 0 1.259193 -1.297633 1.108948 15 1 0 1.259193 -1.297633 -1.108948 16 1 0 -0.343798 -2.146005 -1.319741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393640 0.000000 3 C 2.438139 1.394091 0.000000 4 C 3.277265 2.862006 2.187649 0.000000 5 C 2.864098 2.855845 2.862006 1.394091 0.000000 6 C 2.192284 2.864098 3.277265 2.438139 1.393640 7 H 1.086328 2.149305 3.412213 4.173636 3.487088 8 H 2.125903 1.090445 2.126285 3.404231 3.227311 9 H 3.406192 3.227311 3.404231 2.126285 1.090445 10 H 2.461607 3.306991 3.518907 2.741098 2.140066 11 H 2.639770 3.487088 4.173636 3.412213 2.149305 12 H 1.086325 2.140066 2.741098 3.518907 3.306991 13 H 3.412248 2.149764 1.086279 2.637093 3.487038 14 H 2.739524 2.139596 1.086248 2.455995 3.303307 15 H 3.516710 3.303307 2.455995 1.086248 2.139596 16 H 4.174917 3.487038 2.637093 1.086279 2.149764 6 7 8 9 10 6 C 0.000000 7 H 2.639770 0.000000 8 H 3.406192 2.448098 0.000000 9 H 2.125903 3.810940 3.230730 0.000000 10 H 1.086325 3.034915 4.082754 3.078666 0.000000 11 H 1.086328 2.640295 3.810940 2.448098 1.825967 12 H 2.461607 1.825967 3.078666 4.082754 2.225719 13 H 4.174917 4.291498 2.449148 3.811270 4.511414 14 H 3.516710 3.804050 3.078514 4.079543 3.416924 15 H 2.739524 4.508514 4.079543 3.078514 2.595950 16 H 3.412248 5.038449 3.811270 2.449148 3.805011 11 12 13 14 15 11 H 0.000000 12 H 3.034915 0.000000 13 H 5.038449 3.805011 0.000000 14 H 4.508514 2.595950 1.825856 0.000000 15 H 3.804050 3.416924 3.031146 2.217897 0.000000 16 H 4.291498 4.511414 2.639481 3.031146 1.825856 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 0.176741 1.219039 1.096142 2 6 0 -0.411377 -0.000088 1.427923 3 6 0 0.176741 -1.219099 1.093824 4 6 0 0.176741 -1.219099 -1.093824 5 6 0 -0.411377 -0.000088 -1.427923 6 6 0 0.176741 1.219039 -1.096142 7 1 0 -0.344466 2.145470 1.320147 8 1 0 -1.485591 -0.000192 1.615365 9 1 0 -1.485591 -0.000192 -1.615365 10 1 0 1.260005 1.298795 -1.112859 11 1 0 -0.344466 2.145470 -1.320147 12 1 0 1.260005 1.298795 1.112859 13 1 0 -0.342649 -2.146028 1.319741 14 1 0 1.260075 -1.297152 1.108948 15 1 0 1.260075 -1.297152 -1.108948 16 1 0 -0.342649 -2.146028 -1.319741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4500553 3.5938100 2.2926775 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5233599346 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.95D-03 NBF= 70 70 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 70 70 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat_TS_QTS3_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974678 0.000000 0.000000 -0.223614 Ang= -25.84 deg. 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') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=73174084. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558562787 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0102 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 -0.000109584 -0.000183975 0.001527218 2 6 0.000211031 0.000140031 -0.000875351 3 6 0.000043261 0.000146828 0.001120806 4 6 0.000043261 0.000146828 -0.001120806 5 6 0.000211031 0.000140031 0.000875351 6 6 -0.000109584 -0.000183975 -0.001527218 7 1 0.000011121 -0.000060918 0.000074659 8 1 0.000000582 -0.000003253 0.000029422 9 1 0.000000582 -0.000003253 -0.000029422 10 1 -0.000082989 -0.000056811 0.000426559 11 1 0.000011121 -0.000060918 -0.000074659 12 1 -0.000082989 -0.000056811 -0.000426559 13 1 -0.000031842 0.000037703 0.000041580 14 1 -0.000041581 -0.000019605 -0.000177817 15 1 -0.000041581 -0.000019605 0.000177817 16 1 -0.000031842 0.000037703 -0.000041580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527218 RMS 0.000443871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732858 RMS 0.000162348 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 --- -0.03661 0.00665 0.01512 0.02298 0.02462 Eigenvalues --- 0.02732 0.04164 0.04380 0.05476 0.05662 Eigenvalues --- 0.05942 0.06457 0.06698 0.06929 0.07179 Eigenvalues --- 0.07431 0.07940 0.08080 0.08368 0.08379 Eigenvalues --- 0.08890 0.09895 0.11558 0.14945 0.14956 Eigenvalues --- 0.16050 0.19379 0.22065 0.36430 0.36438 Eigenvalues --- 0.36702 0.36703 0.36707 0.36713 0.36733 Eigenvalues --- 0.36734 0.36734 0.36938 0.43893 0.44354 Eigenvalues --- 0.46515 0.496641000.000001000.000001000.00000 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 D34 D21 D38 1 0.56944 -0.56661 -0.12430 0.12430 -0.12095 D5 D33 D18 D41 D6 1 0.12095 -0.11819 0.11819 -0.11733 0.11733 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04607 -0.09667 0.00024 -0.03661 2 R2 -0.62208 0.56944 0.00000 0.00665 3 R3 0.00302 -0.00207 0.00000 0.01512 4 R4 0.00251 -0.00310 -0.00050 0.02298 5 R5 -0.04611 0.09830 0.00000 0.02462 6 R6 0.00002 0.00070 0.00064 0.02732 7 R7 0.62042 -0.56661 0.00055 0.04164 8 R8 -0.00300 0.00229 0.00000 0.04380 9 R9 -0.00249 0.00261 0.00000 0.05476 10 R10 -0.04611 0.09830 0.00019 0.05662 11 R11 -0.00249 0.00261 0.00064 0.05942 12 R12 -0.00300 0.00229 0.00000 0.06457 13 R13 0.04607 -0.09667 0.00000 0.06698 14 R14 0.00002 0.00070 0.00000 0.06929 15 R15 0.00251 -0.00310 0.00018 0.07179 16 R16 0.00302 -0.00207 0.00015 0.07431 17 A1 0.11736 -0.10204 0.00000 0.07940 18 A2 -0.02965 0.03884 -0.00011 0.08080 19 A3 -0.02114 0.04623 0.00000 0.08368 20 A4 -0.00079 0.00638 -0.00014 0.08379 21 A5 0.00934 -0.10820 0.00000 0.08890 22 A6 -0.01781 0.02175 0.00005 0.09895 23 A7 -0.00004 0.00411 -0.00032 0.11558 24 A8 -0.00605 0.00478 0.00005 0.14945 25 A9 0.00600 -0.00711 0.00000 0.14956 26 A10 -0.11692 0.10183 0.00000 0.16050 27 A11 0.02995 -0.04152 0.00000 0.19379 28 A12 0.02114 -0.04140 0.00037 0.22065 29 A13 0.00069 0.00013 0.00002 0.36430 30 A14 -0.00984 0.10120 0.00000 0.36438 31 A15 0.01786 -0.02400 0.00000 0.36702 32 A16 -0.11692 0.10183 0.00000 0.36703 33 A17 -0.00984 0.10120 -0.00003 0.36707 34 A18 0.00069 0.00013 -0.00008 0.36713 35 A19 0.02114 -0.04140 0.00004 0.36733 36 A20 0.02995 -0.04152 0.00000 0.36734 37 A21 0.01786 -0.02400 0.00000 0.36734 38 A22 -0.00004 0.00411 -0.00011 0.36938 39 A23 0.00600 -0.00711 0.00000 0.43893 40 A24 -0.00605 0.00478 0.00012 0.44354 41 A25 0.11736 -0.10204 0.00000 0.46515 42 A26 0.00934 -0.10820 -0.00070 0.49664 43 A27 -0.00079 0.00638 0.000001000.00000 44 A28 -0.02114 0.04623 0.000001000.00000 45 A29 -0.02965 0.03884 0.000001000.00000 46 A30 -0.01781 0.02175 0.000001000.00000 47 D1 0.05774 -0.05281 0.000001000.00000 48 D2 0.05675 -0.05643 0.000001000.00000 49 D3 0.12611 -0.09856 0.000001000.00000 50 D4 0.12512 -0.10218 0.000001000.00000 51 D5 -0.01599 0.12095 0.000001000.00000 52 D6 -0.01698 0.11733 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00062 -0.00036 0.000001000.00000 55 D9 0.01679 0.00250 0.000001000.00000 56 D10 -0.01679 -0.00250 0.000001000.00000 57 D11 -0.01616 -0.00286 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00062 0.00036 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01616 0.00286 0.000001000.00000 62 D16 0.05865 -0.04847 0.000001000.00000 63 D17 0.12688 -0.10099 0.000001000.00000 64 D18 -0.01516 0.11819 0.000001000.00000 65 D19 0.05712 -0.04236 0.000001000.00000 66 D20 0.12535 -0.09488 0.000001000.00000 67 D21 -0.01670 0.12430 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00069 0.00255 0.000001000.00000 70 D24 0.01677 0.00231 0.000001000.00000 71 D25 -0.01677 -0.00231 0.000001000.00000 72 D26 -0.01608 0.00025 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00069 -0.00255 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01608 -0.00025 0.000001000.00000 77 D31 -0.05865 0.04847 0.000001000.00000 78 D32 -0.05712 0.04236 0.000001000.00000 79 D33 0.01516 -0.11819 0.000001000.00000 80 D34 0.01670 -0.12430 0.000001000.00000 81 D35 -0.12688 0.10099 0.000001000.00000 82 D36 -0.12535 0.09488 0.000001000.00000 83 D37 -0.05774 0.05281 0.000001000.00000 84 D38 0.01599 -0.12095 0.000001000.00000 85 D39 -0.12611 0.09856 0.000001000.00000 86 D40 -0.05675 0.05643 0.000001000.00000 87 D41 0.01698 -0.11733 0.000001000.00000 88 D42 -0.12512 0.10218 0.000001000.00000 RFO step: Lambda0=1.580735767D-06 Lambda=-4.41118118D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00376000 RMS(Int)= 0.00000727 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63360 -0.00045 0.00000 -0.00016 -0.00016 2.63344 R2 4.14282 0.00073 0.00000 0.01554 0.01554 4.15836 R3 2.05286 -0.00004 0.00000 0.00004 0.00004 2.05291 R4 2.05286 -0.00009 0.00000 -0.00002 -0.00002 2.05284 R5 2.63445 -0.00025 0.00000 -0.00186 -0.00186 2.63259 R6 2.06064 0.00000 0.00000 0.00024 0.00024 2.06089 R7 4.13406 0.00058 0.00000 0.02221 0.02221 4.15626 R8 2.05277 -0.00001 0.00000 0.00011 0.00011 2.05288 R9 2.05271 -0.00004 0.00000 -0.00007 -0.00007 2.05264 R10 2.63445 -0.00025 0.00000 -0.00186 -0.00186 2.63259 R11 2.05271 -0.00004 0.00000 -0.00007 -0.00007 2.05264 R12 2.05277 -0.00001 0.00000 0.00011 0.00011 2.05288 R13 2.63360 -0.00045 0.00000 -0.00016 -0.00016 2.63344 R14 2.06064 0.00000 0.00000 0.00024 0.00024 2.06089 R15 2.05286 -0.00009 0.00000 -0.00002 -0.00002 2.05284 R16 2.05286 -0.00004 0.00000 0.00004 0.00004 2.05291 A1 1.81117 -0.00008 0.00000 -0.00134 -0.00134 1.80983 A2 2.08801 -0.00002 0.00000 0.00004 0.00004 2.08805 A3 2.07302 0.00009 0.00000 0.00042 0.00042 2.07344 A4 1.77849 0.00012 0.00000 0.00199 0.00198 1.78047 A5 1.58619 -0.00026 0.00000 -0.00288 -0.00288 1.58330 A6 1.99616 0.00004 0.00000 0.00070 0.00070 1.99686 A7 2.12920 0.00026 0.00000 0.00186 0.00186 2.13106 A8 2.04511 -0.00012 0.00000 -0.00037 -0.00038 2.04473 A9 2.04508 -0.00009 0.00000 0.00017 0.00016 2.04524 A10 1.81280 -0.00007 0.00000 -0.00248 -0.00248 1.81032 A11 2.08816 -0.00004 0.00000 0.00078 0.00078 2.08894 A12 2.07171 0.00008 0.00000 0.00151 0.00150 2.07321 A13 1.78030 0.00009 0.00000 0.00221 0.00221 1.78251 A14 1.58472 -0.00012 0.00000 -0.00542 -0.00542 1.57930 A15 1.99615 0.00001 0.00000 0.00064 0.00064 1.99679 A16 1.81280 -0.00007 0.00000 -0.00248 -0.00248 1.81032 A17 1.58472 -0.00012 0.00000 -0.00542 -0.00542 1.57930 A18 1.78030 0.00009 0.00000 0.00221 0.00221 1.78251 A19 2.07171 0.00008 0.00000 0.00151 0.00150 2.07321 A20 2.08816 -0.00004 0.00000 0.00078 0.00078 2.08894 A21 1.99615 0.00001 0.00000 0.00064 0.00064 1.99679 A22 2.12920 0.00026 0.00000 0.00186 0.00186 2.13106 A23 2.04508 -0.00009 0.00000 0.00017 0.00016 2.04524 A24 2.04511 -0.00012 0.00000 -0.00037 -0.00038 2.04473 A25 1.81117 -0.00008 0.00000 -0.00134 -0.00134 1.80983 A26 1.58619 -0.00026 0.00000 -0.00288 -0.00288 1.58330 A27 1.77849 0.00012 0.00000 0.00199 0.00198 1.78047 A28 2.07302 0.00009 0.00000 0.00042 0.00042 2.07344 A29 2.08801 -0.00002 0.00000 0.00004 0.00004 2.08805 A30 1.99616 0.00004 0.00000 0.00070 0.00070 1.99686 D1 1.11066 0.00000 0.00000 0.00328 0.00328 1.11394 D2 -1.64397 -0.00012 0.00000 -0.00154 -0.00154 -1.64551 D3 3.07525 0.00008 0.00000 0.00483 0.00483 3.08008 D4 0.32062 -0.00004 0.00000 0.00001 0.00001 0.32063 D5 -0.61343 0.00033 0.00000 0.00736 0.00736 -0.60607 D6 2.91513 0.00020 0.00000 0.00254 0.00254 2.91767 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09377 -0.00001 0.00000 0.00062 0.00061 -2.09315 D9 2.17965 -0.00001 0.00000 0.00036 0.00036 2.18001 D10 -2.17965 0.00001 0.00000 -0.00036 -0.00036 -2.18001 D11 2.00977 0.00000 0.00000 0.00026 0.00025 2.01002 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09377 0.00001 0.00000 -0.00062 -0.00061 2.09315 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00977 0.00000 0.00000 -0.00026 -0.00025 -2.01002 D16 -1.11147 -0.00001 0.00000 -0.00271 -0.00271 -1.11418 D17 -3.07958 -0.00005 0.00000 -0.00409 -0.00409 -3.08367 D18 0.61141 -0.00016 0.00000 -0.01011 -0.01012 0.60129 D19 1.64316 0.00011 0.00000 0.00200 0.00200 1.64516 D20 -0.32495 0.00007 0.00000 0.00062 0.00062 -0.32433 D21 -2.91715 -0.00004 0.00000 -0.00540 -0.00540 -2.92255 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09223 0.00004 0.00000 -0.00040 -0.00039 2.09184 D24 -2.18134 0.00004 0.00000 -0.00079 -0.00079 -2.18213 D25 2.18134 -0.00004 0.00000 0.00079 0.00079 2.18213 D26 -2.00961 0.00000 0.00000 0.00039 0.00040 -2.00921 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09223 -0.00004 0.00000 0.00040 0.00039 -2.09184 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00961 0.00000 0.00000 -0.00039 -0.00040 2.00921 D31 1.11147 0.00001 0.00000 0.00271 0.00271 1.11418 D32 -1.64316 -0.00011 0.00000 -0.00200 -0.00200 -1.64516 D33 -0.61141 0.00016 0.00000 0.01011 0.01012 -0.60129 D34 2.91715 0.00004 0.00000 0.00540 0.00540 2.92255 D35 3.07958 0.00005 0.00000 0.00409 0.00409 3.08367 D36 0.32495 -0.00007 0.00000 -0.00062 -0.00062 0.32433 D37 -1.11066 0.00000 0.00000 -0.00328 -0.00328 -1.11394 D38 0.61343 -0.00033 0.00000 -0.00736 -0.00736 0.60607 D39 -3.07525 -0.00008 0.00000 -0.00483 -0.00483 -3.08008 D40 1.64397 0.00012 0.00000 0.00154 0.00154 1.64551 D41 -2.91513 -0.00020 0.00000 -0.00254 -0.00254 -2.91767 D42 -0.32062 0.00004 0.00000 -0.00001 -0.00001 -0.32063 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.015559 0.001800 NO RMS Displacement 0.003762 0.001200 NO Predicted change in Energy=-2.130111D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176536 1.219129 1.100255 2 6 0 -0.411979 -0.000206 1.430203 3 6 0 0.175606 -1.219328 1.099700 4 6 0 0.175606 -1.219328 -1.099700 5 6 0 -0.411979 -0.000206 -1.430203 6 6 0 0.176536 1.219129 -1.100255 7 1 0 -0.343950 2.145480 1.326374 8 1 0 -1.486189 0.000353 1.618422 9 1 0 -1.486189 0.000353 -1.618422 10 1 0 1.259896 1.298011 -1.113838 11 1 0 -0.343950 2.145480 -1.326374 12 1 0 1.259896 1.298011 1.113838 13 1 0 -0.343197 -2.146078 1.327974 14 1 0 1.258969 -1.297384 1.108939 15 1 0 1.258969 -1.297384 -1.108939 16 1 0 -0.343197 -2.146078 -1.327974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393554 0.000000 3 C 2.438458 1.393107 0.000000 4 C 3.284186 2.869134 2.199400 0.000000 5 C 2.869903 2.860407 2.869134 1.393107 0.000000 6 C 2.200509 2.869903 3.284186 2.438458 1.393554 7 H 1.086352 2.149274 3.412222 4.180635 3.493897 8 H 2.125692 1.090575 2.125619 3.411359 3.232343 9 H 3.411931 3.232343 3.411359 2.125619 1.090575 10 H 2.466191 3.309484 3.523129 2.740964 2.140239 11 H 2.649067 3.493897 4.180635 3.412222 2.149274 12 H 1.086314 2.140239 2.740964 3.523129 3.309484 13 H 3.412711 2.149406 1.086338 2.649834 3.495288 14 H 2.739448 2.139614 1.086211 2.461271 3.304842 15 H 3.519239 3.304842 2.461271 1.086211 2.139614 16 H 4.182228 3.495288 2.649834 1.086338 2.149406 6 7 8 9 10 6 C 0.000000 7 H 2.649067 0.000000 8 H 3.411931 2.447769 0.000000 9 H 2.125692 3.818128 3.236844 0.000000 10 H 1.086314 3.040586 4.085357 3.078880 0.000000 11 H 1.086352 2.652748 3.818128 2.447769 1.826389 12 H 2.466191 1.826389 3.078880 4.085357 2.227677 13 H 4.182228 4.291558 2.449072 3.820319 4.515983 14 H 3.519239 3.803938 3.078893 4.081484 3.417136 15 H 2.739448 4.511476 4.081484 3.078893 2.595400 16 H 3.412711 5.046091 3.820319 2.449072 3.804933 11 12 13 14 15 11 H 0.000000 12 H 3.040586 0.000000 13 H 5.046091 3.804933 0.000000 14 H 4.511476 2.595400 1.826251 0.000000 15 H 3.803938 3.417136 3.037394 2.217878 0.000000 16 H 4.291558 4.515983 2.655948 3.037394 1.826251 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 -0.370445 1.175005 1.100255 2 6 0 -0.370445 -0.178926 1.430203 3 6 0 0.688646 -1.021448 1.099700 4 6 0 0.688646 -1.021448 -1.099700 5 6 0 -0.370445 -0.178926 -1.430203 6 6 0 -0.370445 1.175005 -1.100255 7 1 0 -1.241846 1.783027 1.326374 8 1 0 -1.338109 -0.645351 1.618422 9 1 0 -1.338109 -0.645351 -1.618422 10 1 0 0.570931 1.716951 -1.113838 11 1 0 -1.241846 1.783027 -1.326374 12 1 0 0.570931 1.716951 1.113838 13 1 0 0.624248 -2.081577 1.327974 14 1 0 1.698239 -0.620837 1.108939 15 1 0 1.698239 -0.620837 -1.108939 16 1 0 0.624248 -2.081577 -1.327974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4495264 3.5739583 2.2843830 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3029858921 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.95D-03 NBF= 70 70 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 70 70 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat_TS_QTS3_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974867 0.000000 0.000000 -0.222787 Ang= -25.75 deg. 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') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=73174084. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.558595904 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0102 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 0.000021123 -0.000046388 0.001031943 2 6 -0.000108739 0.000216147 -0.001027242 3 6 0.000206589 -0.000120730 0.001130512 4 6 0.000206589 -0.000120730 -0.001130512 5 6 -0.000108739 0.000216147 0.001027242 6 6 0.000021123 -0.000046388 -0.001031943 7 1 0.000017167 -0.000069768 -0.000094327 8 1 0.000098829 -0.000031006 0.000112333 9 1 0.000098829 -0.000031006 -0.000112333 10 1 -0.000110873 -0.000037902 0.000365985 11 1 0.000017167 -0.000069768 0.000094327 12 1 -0.000110873 -0.000037902 -0.000365985 13 1 -0.000054039 0.000078205 -0.000179729 14 1 -0.000070058 0.000011441 -0.000126065 15 1 -0.000070058 0.000011441 0.000126065 16 1 -0.000054039 0.000078205 0.000179729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130512 RMS 0.000396019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346476 RMS 0.000116043 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 --- -0.03668 0.00664 0.01009 0.01515 0.02458 Eigenvalues --- 0.02507 0.03912 0.04361 0.05465 0.05552 Eigenvalues --- 0.06220 0.06476 0.06697 0.06910 0.07151 Eigenvalues --- 0.07446 0.07928 0.08070 0.08369 0.08459 Eigenvalues --- 0.08901 0.09890 0.11520 0.14971 0.14981 Eigenvalues --- 0.16015 0.19369 0.21956 0.36438 0.36443 Eigenvalues --- 0.36702 0.36703 0.36708 0.36712 0.36734 Eigenvalues --- 0.36734 0.36734 0.37021 0.43916 0.44344 Eigenvalues --- 0.46522 0.496811000.000001000.000001000.00000 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 D34 D21 D33 1 0.57079 -0.56594 0.12532 -0.12532 0.12072 D18 D38 D5 D41 D6 1 -0.12072 0.11713 -0.11713 0.11500 -0.11500 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04610 0.09576 0.00003 -0.03668 2 R2 -0.62154 -0.56594 0.00000 0.00664 3 R3 0.00301 0.00186 0.00074 0.01009 4 R4 0.00251 0.00274 0.00000 0.01515 5 R5 -0.04612 -0.09864 0.00000 0.02458 6 R6 0.00001 -0.00073 -0.00008 0.02507 7 R7 0.62096 0.57079 0.00023 0.03912 8 R8 -0.00301 -0.00236 0.00000 0.04361 9 R9 -0.00250 -0.00262 0.00000 0.05465 10 R10 -0.04612 -0.09864 0.00026 0.05552 11 R11 -0.00250 -0.00262 -0.00008 0.06220 12 R12 -0.00301 -0.00236 0.00000 0.06476 13 R13 0.04610 0.09576 0.00000 0.06697 14 R14 0.00001 -0.00073 0.00000 0.06910 15 R15 0.00251 0.00274 0.00008 0.07151 16 R16 0.00301 0.00186 0.00014 0.07446 17 A1 0.11725 0.10190 0.00000 0.07928 18 A2 -0.02971 -0.03823 -0.00007 0.08070 19 A3 -0.02083 -0.04504 0.00000 0.08369 20 A4 -0.00075 -0.00657 -0.00030 0.08459 21 A5 0.00942 0.10474 0.00000 0.08901 22 A6 -0.01774 -0.02118 0.00005 0.09890 23 A7 -0.00003 -0.00299 -0.00004 0.11520 24 A8 -0.00606 -0.00509 0.00001 0.14971 25 A9 0.00605 0.00687 0.00000 0.14981 26 A10 -0.11708 -0.10228 0.00000 0.16015 27 A11 0.02988 0.04141 0.00000 0.19369 28 A12 0.02053 0.04210 0.00037 0.21956 29 A13 0.00082 -0.00111 0.00000 0.36438 30 A14 -0.00961 -0.10330 -0.00006 0.36443 31 A15 0.01770 0.02408 0.00000 0.36702 32 A16 -0.11708 -0.10228 0.00000 0.36703 33 A17 -0.00961 -0.10330 -0.00002 0.36708 34 A18 0.00082 -0.00111 -0.00005 0.36712 35 A19 0.02053 0.04210 0.00001 0.36734 36 A20 0.02988 0.04141 0.00000 0.36734 37 A21 0.01770 0.02408 0.00000 0.36734 38 A22 -0.00003 -0.00299 -0.00026 0.37021 39 A23 0.00605 0.00687 0.00000 0.43916 40 A24 -0.00606 -0.00509 0.00021 0.44344 41 A25 0.11725 0.10190 0.00000 0.46522 42 A26 0.00942 0.10474 -0.00035 0.49681 43 A27 -0.00075 -0.00657 0.000001000.00000 44 A28 -0.02083 -0.04504 0.000001000.00000 45 A29 -0.02971 -0.03823 0.000001000.00000 46 A30 -0.01774 -0.02118 0.000001000.00000 47 D1 0.05800 0.05282 0.000001000.00000 48 D2 0.05685 0.05495 0.000001000.00000 49 D3 0.12636 0.09858 0.000001000.00000 50 D4 0.12521 0.10071 0.000001000.00000 51 D5 -0.01580 -0.11713 0.000001000.00000 52 D6 -0.01695 -0.11500 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00082 0.00090 0.000001000.00000 55 D9 0.01689 -0.00180 0.000001000.00000 56 D10 -0.01689 0.00180 0.000001000.00000 57 D11 -0.01607 0.00271 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00082 -0.00090 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01607 -0.00271 0.000001000.00000 62 D16 0.05833 0.04854 0.000001000.00000 63 D17 0.12668 0.10281 0.000001000.00000 64 D18 -0.01554 -0.12072 0.000001000.00000 65 D19 0.05698 0.04395 0.000001000.00000 66 D20 0.12533 0.09821 0.000001000.00000 67 D21 -0.01689 -0.12532 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00104 -0.00113 0.000001000.00000 70 D24 0.01702 -0.00141 0.000001000.00000 71 D25 -0.01702 0.00141 0.000001000.00000 72 D26 -0.01598 0.00028 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00104 0.00113 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01598 -0.00028 0.000001000.00000 77 D31 -0.05833 -0.04854 0.000001000.00000 78 D32 -0.05698 -0.04395 0.000001000.00000 79 D33 0.01554 0.12072 0.000001000.00000 80 D34 0.01689 0.12532 0.000001000.00000 81 D35 -0.12668 -0.10281 0.000001000.00000 82 D36 -0.12533 -0.09821 0.000001000.00000 83 D37 -0.05800 -0.05282 0.000001000.00000 84 D38 0.01580 0.11713 0.000001000.00000 85 D39 -0.12636 -0.09858 0.000001000.00000 86 D40 -0.05685 -0.05495 0.000001000.00000 87 D41 0.01695 0.11500 0.000001000.00000 88 D42 -0.12521 -0.10071 0.000001000.00000 RFO step: Lambda0=2.032483352D-08 Lambda=-6.00096511D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00474147 RMS(Int)= 0.00003015 Iteration 2 RMS(Cart)= 0.00003071 RMS(Int)= 0.00001863 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001863 ClnCor: largest displacement from symmetrization is 6.82D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63344 -0.00027 0.00000 -0.00125 -0.00125 2.63219 R2 4.15836 0.00013 0.00000 0.03032 0.03032 4.18868 R3 2.05291 -0.00009 0.00000 -0.00028 -0.00028 2.05262 R4 2.05284 -0.00012 0.00000 -0.00043 -0.00043 2.05241 R5 2.63259 -0.00005 0.00000 -0.00110 -0.00110 2.63149 R6 2.06089 -0.00008 0.00000 -0.00008 -0.00008 2.06081 R7 4.15626 0.00035 0.00000 0.03079 0.03079 4.18706 R8 2.05288 -0.00008 0.00000 -0.00020 -0.00020 2.05268 R9 2.05264 -0.00007 0.00000 -0.00033 -0.00033 2.05231 R10 2.63259 -0.00005 0.00000 -0.00110 -0.00110 2.63149 R11 2.05264 -0.00007 0.00000 -0.00033 -0.00033 2.05231 R12 2.05288 -0.00008 0.00000 -0.00020 -0.00020 2.05268 R13 2.63344 -0.00027 0.00000 -0.00125 -0.00125 2.63219 R14 2.06089 -0.00008 0.00000 -0.00008 -0.00008 2.06081 R15 2.05284 -0.00012 0.00000 -0.00043 -0.00043 2.05241 R16 2.05291 -0.00009 0.00000 -0.00028 -0.00028 2.05262 A1 1.80983 -0.00008 0.00000 -0.00586 -0.00585 1.80399 A2 2.08805 0.00004 0.00000 0.00223 0.00221 2.09026 A3 2.07344 0.00008 0.00000 0.00255 0.00249 2.07592 A4 1.78047 -0.00004 0.00000 0.00010 0.00010 1.78057 A5 1.58330 -0.00017 0.00000 -0.00847 -0.00847 1.57483 A6 1.99686 0.00003 0.00000 0.00264 0.00261 1.99947 A7 2.13106 0.00024 0.00000 0.00406 0.00403 2.13509 A8 2.04473 -0.00009 0.00000 0.00052 0.00048 2.04521 A9 2.04524 -0.00009 0.00000 0.00056 0.00052 2.04576 A10 1.81032 -0.00014 0.00000 -0.00597 -0.00596 1.80437 A11 2.08894 0.00003 0.00000 0.00178 0.00175 2.09070 A12 2.07321 0.00006 0.00000 0.00272 0.00267 2.07588 A13 1.78251 -0.00004 0.00000 0.00019 0.00019 1.78270 A14 1.57930 -0.00003 0.00000 -0.00674 -0.00674 1.57256 A15 1.99679 0.00002 0.00000 0.00207 0.00204 1.99884 A16 1.81032 -0.00014 0.00000 -0.00597 -0.00596 1.80437 A17 1.57930 -0.00003 0.00000 -0.00674 -0.00674 1.57256 A18 1.78251 -0.00004 0.00000 0.00019 0.00019 1.78270 A19 2.07321 0.00006 0.00000 0.00272 0.00267 2.07588 A20 2.08894 0.00003 0.00000 0.00178 0.00175 2.09070 A21 1.99679 0.00002 0.00000 0.00207 0.00204 1.99884 A22 2.13106 0.00024 0.00000 0.00406 0.00403 2.13509 A23 2.04524 -0.00009 0.00000 0.00056 0.00052 2.04576 A24 2.04473 -0.00009 0.00000 0.00052 0.00048 2.04521 A25 1.80983 -0.00008 0.00000 -0.00586 -0.00585 1.80399 A26 1.58330 -0.00017 0.00000 -0.00847 -0.00847 1.57483 A27 1.78047 -0.00004 0.00000 0.00010 0.00010 1.78057 A28 2.07344 0.00008 0.00000 0.00255 0.00249 2.07592 A29 2.08805 0.00004 0.00000 0.00223 0.00221 2.09026 A30 1.99686 0.00003 0.00000 0.00264 0.00261 1.99947 D1 1.11394 0.00011 0.00000 0.01029 0.01029 1.12423 D2 -1.64551 -0.00004 0.00000 -0.00496 -0.00497 -1.65048 D3 3.08008 0.00003 0.00000 0.00732 0.00732 3.08739 D4 0.32063 -0.00013 0.00000 -0.00793 -0.00794 0.31269 D5 -0.60607 0.00033 0.00000 0.02299 0.02300 -0.58307 D6 2.91767 0.00017 0.00000 0.00773 0.00774 2.92541 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09315 -0.00003 0.00000 0.00070 0.00067 -2.09248 D9 2.18001 -0.00001 0.00000 0.00001 0.00000 2.18001 D10 -2.18001 0.00001 0.00000 -0.00001 0.00000 -2.18001 D11 2.01002 -0.00002 0.00000 0.00068 0.00067 2.01069 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09315 0.00003 0.00000 -0.00070 -0.00067 2.09248 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01002 0.00002 0.00000 -0.00068 -0.00067 -2.01069 D16 -1.11418 -0.00008 0.00000 -0.01024 -0.01024 -1.12442 D17 -3.08367 0.00006 0.00000 -0.00707 -0.00707 -3.09074 D18 0.60129 -0.00017 0.00000 -0.02088 -0.02089 0.58040 D19 1.64516 0.00008 0.00000 0.00501 0.00502 1.65018 D20 -0.32433 0.00021 0.00000 0.00818 0.00818 -0.31615 D21 -2.92255 -0.00002 0.00000 -0.00563 -0.00564 -2.92819 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09184 0.00003 0.00000 0.00000 0.00002 2.09186 D24 -2.18213 0.00004 0.00000 0.00052 0.00053 -2.18160 D25 2.18213 -0.00004 0.00000 -0.00052 -0.00053 2.18160 D26 -2.00921 -0.00001 0.00000 -0.00052 -0.00051 -2.00972 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09184 -0.00003 0.00000 0.00000 -0.00002 -2.09186 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00921 0.00001 0.00000 0.00052 0.00051 2.00972 D31 1.11418 0.00008 0.00000 0.01024 0.01024 1.12442 D32 -1.64516 -0.00008 0.00000 -0.00501 -0.00502 -1.65018 D33 -0.60129 0.00017 0.00000 0.02088 0.02089 -0.58040 D34 2.92255 0.00002 0.00000 0.00563 0.00564 2.92819 D35 3.08367 -0.00006 0.00000 0.00707 0.00707 3.09074 D36 0.32433 -0.00021 0.00000 -0.00818 -0.00818 0.31615 D37 -1.11394 -0.00011 0.00000 -0.01029 -0.01029 -1.12423 D38 0.60607 -0.00033 0.00000 -0.02299 -0.02300 0.58307 D39 -3.08008 -0.00003 0.00000 -0.00732 -0.00732 -3.08739 D40 1.64551 0.00004 0.00000 0.00496 0.00497 1.65048 D41 -2.91767 -0.00017 0.00000 -0.00773 -0.00774 -2.92541 D42 -0.32063 0.00013 0.00000 0.00793 0.00794 -0.31269 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.015745 0.001800 NO RMS Displacement 0.004747 0.001200 NO Predicted change in Energy=-3.025654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176593 1.220001 1.108277 2 6 0 -0.413135 -0.000151 1.430150 3 6 0 0.175947 -1.220081 1.107847 4 6 0 0.175947 -1.220081 -1.107847 5 6 0 -0.413135 -0.000151 -1.430150 6 6 0 0.176593 1.220001 -1.108277 7 1 0 -0.343304 2.146487 1.334471 8 1 0 -1.486946 0.000331 1.620394 9 1 0 -1.486946 0.000331 -1.620394 10 1 0 1.259899 1.297554 -1.112660 11 1 0 -0.343304 2.146487 -1.334471 12 1 0 1.259899 1.297554 1.112660 13 1 0 -0.342590 -2.146812 1.336306 14 1 0 1.259228 -1.297350 1.109767 15 1 0 1.259228 -1.297350 -1.109767 16 1 0 -0.342590 -2.146812 -1.336306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392893 0.000000 3 C 2.440082 1.392525 0.000000 4 C 3.296242 2.876921 2.215695 0.000000 5 C 2.877527 2.860300 2.876921 1.392525 0.000000 6 C 2.216555 2.877527 3.296242 2.440082 1.392893 7 H 1.086201 2.149904 3.413907 4.191458 3.500865 8 H 2.125375 1.090534 2.125400 3.420222 3.234020 9 H 3.420614 3.234020 3.420222 2.125400 1.090534 10 H 2.472272 3.308921 3.527618 2.741070 2.140999 11 H 2.663773 3.500865 4.191458 3.413907 2.149904 12 H 1.086087 2.140999 2.741070 3.527618 3.308921 13 H 3.414232 2.149869 1.086234 2.664882 3.502343 14 H 2.740283 2.140599 1.086034 2.469267 3.306160 15 H 3.525460 3.306160 2.469267 1.086034 2.140599 16 H 4.192966 3.502343 2.664882 1.086234 2.149869 6 7 8 9 10 6 C 0.000000 7 H 2.663773 0.000000 8 H 3.420614 2.448603 0.000000 9 H 2.125375 3.826895 3.240788 0.000000 10 H 1.086087 3.046210 4.086261 3.079892 0.000000 11 H 1.086201 2.668941 3.826895 2.448603 1.827607 12 H 2.472272 1.827607 3.079892 4.086261 2.225320 13 H 4.192966 4.293300 2.449588 3.829079 4.519852 14 H 3.525460 3.805077 3.079965 4.084020 3.416534 15 H 2.740283 4.516903 4.084020 3.079965 2.594905 16 H 3.414232 5.056230 3.829079 2.449588 3.805476 11 12 13 14 15 11 H 0.000000 12 H 3.046210 0.000000 13 H 5.056230 3.805476 0.000000 14 H 4.516903 2.594905 1.827218 0.000000 15 H 3.805077 3.416534 3.044778 2.219533 0.000000 16 H 4.293300 4.519852 2.672611 3.044778 1.827218 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 -0.371247 1.175650 1.108277 2 6 0 -0.371247 -0.179543 1.430150 3 6 0 0.690001 -1.021565 1.107847 4 6 0 0.690001 -1.021565 -1.107847 5 6 0 -0.371247 -0.179543 -1.430150 6 6 0 -0.371247 1.175650 -1.108277 7 1 0 -1.242509 1.783576 1.334471 8 1 0 -1.338266 -0.646390 1.620394 9 1 0 -1.338266 -0.646390 -1.620394 10 1 0 0.570362 1.716888 -1.112660 11 1 0 -1.242509 1.783576 -1.334471 12 1 0 0.570362 1.716888 1.112660 13 1 0 0.626412 -2.081597 1.336306 14 1 0 1.698959 -0.619732 1.109767 15 1 0 1.698959 -0.619732 -1.109767 16 1 0 0.626412 -2.081597 -1.336306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4441407 3.5492912 2.2734875 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9946534900 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.94D-03 NBF= 70 70 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 70 70 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat_TS_QTS3_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000295 Ang= -0.03 deg. 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') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=73174084. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.558630809 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0102 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 -0.000080451 -0.000343242 0.000387901 2 6 0.000149868 0.000246840 -0.000247653 3 6 0.000086693 0.000088041 0.000470676 4 6 0.000086693 0.000088041 -0.000470676 5 6 0.000149868 0.000246840 0.000247653 6 6 -0.000080451 -0.000343242 -0.000387901 7 1 -0.000017349 -0.000082549 -0.000181104 8 1 0.000104740 -0.000032830 0.000072776 9 1 0.000104740 -0.000032830 -0.000072776 10 1 -0.000095141 -0.000027175 0.000062286 11 1 -0.000017349 -0.000082549 0.000181104 12 1 -0.000095141 -0.000027175 -0.000062286 13 1 -0.000085572 0.000105364 -0.000285057 14 1 -0.000062787 0.000045553 0.000067537 15 1 -0.000062787 0.000045553 -0.000067537 16 1 -0.000085572 0.000105364 0.000285057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470676 RMS 0.000186801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494438 RMS 0.000109252 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 --- -0.03669 0.00663 0.00847 0.01523 0.02448 Eigenvalues --- 0.02484 0.03898 0.04322 0.05454 0.05575 Eigenvalues --- 0.05915 0.06504 0.06683 0.06865 0.07156 Eigenvalues --- 0.07384 0.07915 0.08076 0.08217 0.08361 Eigenvalues --- 0.08910 0.09849 0.11477 0.15050 0.15055 Eigenvalues --- 0.15920 0.19335 0.21896 0.36423 0.36438 Eigenvalues --- 0.36697 0.36702 0.36703 0.36711 0.36734 Eigenvalues --- 0.36734 0.36734 0.36875 0.43933 0.44356 Eigenvalues --- 0.46526 0.495931000.000001000.000001000.00000 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 D34 D21 D33 1 0.56884 -0.56507 0.12770 -0.12770 0.12139 D18 D38 D5 D41 D6 1 -0.12139 0.11883 -0.11883 0.11503 -0.11503 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04615 0.09569 -0.00001 -0.03669 2 R2 -0.62149 -0.56507 0.00000 0.00663 3 R3 0.00301 0.00201 0.00018 0.00847 4 R4 0.00251 0.00282 0.00000 0.01523 5 R5 -0.04617 -0.09918 0.00000 0.02448 6 R6 0.00001 -0.00030 -0.00007 0.02484 7 R7 0.62097 0.56884 0.00010 0.03898 8 R8 -0.00301 -0.00200 0.00000 0.04322 9 R9 -0.00250 -0.00233 0.00000 0.05454 10 R10 -0.04617 -0.09918 0.00040 0.05575 11 R11 -0.00250 -0.00233 -0.00011 0.05915 12 R12 -0.00301 -0.00200 0.00000 0.06504 13 R13 0.04615 0.09569 0.00000 0.06683 14 R14 0.00001 -0.00030 0.00000 0.06865 15 R15 0.00251 0.00282 0.00002 0.07156 16 R16 0.00301 0.00201 0.00011 0.07384 17 A1 0.11722 0.10316 0.00000 0.07915 18 A2 -0.02919 -0.03765 -0.00008 0.08076 19 A3 -0.01965 -0.04363 -0.00008 0.08217 20 A4 -0.00089 -0.00523 0.00000 0.08361 21 A5 0.00926 0.10230 0.00000 0.08910 22 A6 -0.01734 -0.02043 0.00007 0.09849 23 A7 -0.00002 -0.00295 0.00029 0.11477 24 A8 -0.00621 -0.00569 -0.00002 0.15050 25 A9 0.00621 0.00695 0.00000 0.15055 26 A10 -0.11706 -0.10066 0.00000 0.15920 27 A11 0.02939 0.04037 0.00000 0.19335 28 A12 0.01951 0.04224 -0.00013 0.21896 29 A13 0.00092 -0.00019 -0.00009 0.36423 30 A14 -0.00942 -0.10705 0.00000 0.36438 31 A15 0.01734 0.02285 -0.00004 0.36697 32 A16 -0.11706 -0.10066 0.00000 0.36702 33 A17 -0.00942 -0.10705 0.00000 0.36703 34 A18 0.00092 -0.00019 -0.00002 0.36711 35 A19 0.01951 0.04224 -0.00001 0.36734 36 A20 0.02939 0.04037 0.00000 0.36734 37 A21 0.01734 0.02285 0.00000 0.36734 38 A22 -0.00002 -0.00295 -0.00022 0.36875 39 A23 0.00621 0.00695 0.00000 0.43933 40 A24 -0.00621 -0.00569 0.00019 0.44356 41 A25 0.11722 0.10316 0.00000 0.46526 42 A26 0.00926 0.10230 -0.00078 0.49593 43 A27 -0.00089 -0.00523 0.000001000.00000 44 A28 -0.01965 -0.04363 0.000001000.00000 45 A29 -0.02919 -0.03765 0.000001000.00000 46 A30 -0.01734 -0.02043 0.000001000.00000 47 D1 0.05801 0.04962 0.000001000.00000 48 D2 0.05687 0.05343 0.000001000.00000 49 D3 0.12655 0.09847 0.000001000.00000 50 D4 0.12542 0.10227 0.000001000.00000 51 D5 -0.01601 -0.11883 0.000001000.00000 52 D6 -0.01715 -0.11503 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00128 0.00244 0.000001000.00000 55 D9 0.01700 -0.00029 0.000001000.00000 56 D10 -0.01700 0.00029 0.000001000.00000 57 D11 -0.01571 0.00272 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00128 -0.00244 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01571 -0.00272 0.000001000.00000 62 D16 0.05833 0.05159 0.000001000.00000 63 D17 0.12682 0.10422 0.000001000.00000 64 D18 -0.01577 -0.12139 0.000001000.00000 65 D19 0.05701 0.04529 0.000001000.00000 66 D20 0.12550 0.09791 0.000001000.00000 67 D21 -0.01708 -0.12770 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00142 0.00038 0.000001000.00000 70 D24 0.01710 -0.00168 0.000001000.00000 71 D25 -0.01710 0.00168 0.000001000.00000 72 D26 -0.01567 0.00206 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00142 -0.00038 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01567 -0.00206 0.000001000.00000 77 D31 -0.05833 -0.05159 0.000001000.00000 78 D32 -0.05701 -0.04529 0.000001000.00000 79 D33 0.01577 0.12139 0.000001000.00000 80 D34 0.01708 0.12770 0.000001000.00000 81 D35 -0.12682 -0.10422 0.000001000.00000 82 D36 -0.12550 -0.09791 0.000001000.00000 83 D37 -0.05801 -0.04962 0.000001000.00000 84 D38 0.01601 0.11883 0.000001000.00000 85 D39 -0.12655 -0.09847 0.000001000.00000 86 D40 -0.05687 -0.05343 0.000001000.00000 87 D41 0.01715 0.11503 0.000001000.00000 88 D42 -0.12542 -0.10227 0.000001000.00000 RFO step: Lambda0=1.569053772D-09 Lambda=-9.77724073D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132705 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 ClnCor: largest displacement from symmetrization is 6.99D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63219 -0.00049 0.00000 -0.00146 -0.00146 2.63073 R2 4.18868 0.00007 0.00000 0.00947 0.00946 4.19815 R3 2.05262 -0.00010 0.00000 -0.00036 -0.00036 2.05226 R4 2.05241 -0.00010 0.00000 -0.00038 -0.00038 2.05203 R5 2.63149 -0.00026 0.00000 -0.00088 -0.00088 2.63061 R6 2.06081 -0.00009 0.00000 -0.00028 -0.00028 2.06053 R7 4.18706 0.00015 0.00000 0.01056 0.01056 4.19762 R8 2.05268 -0.00011 0.00000 -0.00037 -0.00037 2.05232 R9 2.05231 -0.00007 0.00000 -0.00025 -0.00025 2.05206 R10 2.63149 -0.00026 0.00000 -0.00088 -0.00088 2.63061 R11 2.05231 -0.00007 0.00000 -0.00025 -0.00025 2.05206 R12 2.05268 -0.00011 0.00000 -0.00037 -0.00037 2.05232 R13 2.63219 -0.00049 0.00000 -0.00146 -0.00146 2.63073 R14 2.06081 -0.00009 0.00000 -0.00028 -0.00028 2.06053 R15 2.05241 -0.00010 0.00000 -0.00038 -0.00038 2.05203 R16 2.05262 -0.00010 0.00000 -0.00036 -0.00036 2.05226 A1 1.80399 0.00002 0.00000 -0.00131 -0.00131 1.80268 A2 2.09026 0.00003 0.00000 0.00060 0.00060 2.09086 A3 2.07592 0.00001 0.00000 0.00082 0.00082 2.07674 A4 1.78057 -0.00013 0.00000 -0.00165 -0.00165 1.77892 A5 1.57483 -0.00001 0.00000 -0.00225 -0.00225 1.57258 A6 1.99947 0.00003 0.00000 0.00123 0.00123 2.00070 A7 2.13509 -0.00007 0.00000 0.00054 0.00054 2.13563 A8 2.04521 0.00004 0.00000 0.00052 0.00052 2.04573 A9 2.04576 0.00002 0.00000 0.00018 0.00018 2.04594 A10 1.80437 -0.00002 0.00000 -0.00157 -0.00157 1.80279 A11 2.09070 0.00003 0.00000 0.00024 0.00024 2.09093 A12 2.07588 -0.00002 0.00000 0.00083 0.00082 2.07670 A13 1.78270 -0.00016 0.00000 -0.00254 -0.00254 1.78016 A14 1.57256 0.00007 0.00000 -0.00085 -0.00085 1.57172 A15 1.99884 0.00004 0.00000 0.00154 0.00153 2.00037 A16 1.80437 -0.00002 0.00000 -0.00157 -0.00157 1.80279 A17 1.57256 0.00007 0.00000 -0.00085 -0.00085 1.57172 A18 1.78270 -0.00016 0.00000 -0.00254 -0.00254 1.78016 A19 2.07588 -0.00002 0.00000 0.00083 0.00082 2.07670 A20 2.09070 0.00003 0.00000 0.00024 0.00024 2.09093 A21 1.99884 0.00004 0.00000 0.00154 0.00153 2.00037 A22 2.13509 -0.00007 0.00000 0.00054 0.00054 2.13563 A23 2.04576 0.00002 0.00000 0.00018 0.00018 2.04594 A24 2.04521 0.00004 0.00000 0.00052 0.00052 2.04573 A25 1.80399 0.00002 0.00000 -0.00131 -0.00131 1.80268 A26 1.57483 -0.00001 0.00000 -0.00225 -0.00225 1.57258 A27 1.78057 -0.00013 0.00000 -0.00165 -0.00165 1.77892 A28 2.07592 0.00001 0.00000 0.00082 0.00082 2.07674 A29 2.09026 0.00003 0.00000 0.00060 0.00060 2.09086 A30 1.99947 0.00003 0.00000 0.00123 0.00123 2.00070 D1 1.12423 0.00004 0.00000 0.00282 0.00282 1.12705 D2 -1.65048 0.00005 0.00000 -0.00104 -0.00104 -1.65152 D3 3.08739 -0.00010 0.00000 0.00011 0.00011 3.08751 D4 0.31269 -0.00009 0.00000 -0.00375 -0.00375 0.30894 D5 -0.58307 0.00004 0.00000 0.00600 0.00600 -0.57706 D6 2.92541 0.00005 0.00000 0.00214 0.00214 2.92755 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09248 -0.00001 0.00000 -0.00005 -0.00005 -2.09253 D9 2.18001 -0.00002 0.00000 -0.00061 -0.00061 2.17940 D10 -2.18001 0.00002 0.00000 0.00061 0.00061 -2.17940 D11 2.01069 0.00001 0.00000 0.00056 0.00056 2.01125 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09248 0.00001 0.00000 0.00005 0.00005 2.09253 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01069 -0.00001 0.00000 -0.00056 -0.00056 -2.01125 D16 -1.12442 -0.00002 0.00000 -0.00269 -0.00269 -1.12711 D17 -3.09074 0.00018 0.00000 0.00151 0.00151 -3.08923 D18 0.58040 0.00004 0.00000 -0.00436 -0.00436 0.57604 D19 1.65018 -0.00003 0.00000 0.00124 0.00124 1.65142 D20 -0.31615 0.00017 0.00000 0.00544 0.00544 -0.31070 D21 -2.92819 0.00003 0.00000 -0.00043 -0.00043 -2.92862 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09186 0.00000 0.00000 0.00041 0.00041 2.09227 D24 -2.18160 0.00004 0.00000 0.00152 0.00152 -2.18008 D25 2.18160 -0.00004 0.00000 -0.00152 -0.00152 2.18008 D26 -2.00972 -0.00004 0.00000 -0.00112 -0.00111 -2.01084 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09186 0.00000 0.00000 -0.00041 -0.00041 -2.09227 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00972 0.00004 0.00000 0.00112 0.00111 2.01084 D31 1.12442 0.00002 0.00000 0.00269 0.00269 1.12711 D32 -1.65018 0.00003 0.00000 -0.00124 -0.00124 -1.65142 D33 -0.58040 -0.00004 0.00000 0.00436 0.00436 -0.57604 D34 2.92819 -0.00003 0.00000 0.00043 0.00043 2.92862 D35 3.09074 -0.00018 0.00000 -0.00151 -0.00151 3.08923 D36 0.31615 -0.00017 0.00000 -0.00544 -0.00544 0.31070 D37 -1.12423 -0.00004 0.00000 -0.00282 -0.00282 -1.12705 D38 0.58307 -0.00004 0.00000 -0.00600 -0.00600 0.57706 D39 -3.08739 0.00010 0.00000 -0.00011 -0.00011 -3.08751 D40 1.65048 -0.00005 0.00000 0.00104 0.00104 1.65152 D41 -2.92541 -0.00005 0.00000 -0.00214 -0.00214 -2.92755 D42 -0.31269 0.00009 0.00000 0.00375 0.00375 -0.30894 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.005281 0.001800 NO RMS Displacement 0.001328 0.001200 NO Predicted change in Energy=-4.888908D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176707 1.219642 1.110782 2 6 0 -0.413256 -0.000027 1.430708 3 6 0 0.176441 -1.219717 1.110642 4 6 0 0.176441 -1.219717 -1.110642 5 6 0 -0.413256 -0.000027 -1.430708 6 6 0 0.176707 1.219642 -1.110782 7 1 0 -0.343555 2.146138 1.335181 8 1 0 -1.486839 0.000184 1.621393 9 1 0 -1.486839 0.000184 -1.621393 10 1 0 1.259839 1.296895 -1.112718 11 1 0 -0.343555 2.146138 -1.335181 12 1 0 1.259839 1.296895 1.112718 13 1 0 -0.343244 -2.146248 1.336360 14 1 0 1.259599 -1.296890 1.111643 15 1 0 1.259599 -1.296890 -1.111643 16 1 0 -0.343244 -2.146248 -1.336360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392122 0.000000 3 C 2.439360 1.392059 0.000000 4 C 3.299272 2.879904 2.221284 0.000000 5 C 2.880073 2.861415 2.879904 1.392059 0.000000 6 C 2.221563 2.880073 3.299272 2.439360 1.392122 7 H 1.086012 2.149420 3.413179 4.193021 3.501574 8 H 2.124897 1.090386 2.124977 3.423255 3.235413 9 H 3.423338 3.235413 3.423255 2.124977 1.090386 10 H 2.474489 3.309120 3.528516 2.739908 2.140648 11 H 2.666795 3.501574 4.193021 3.413179 2.149420 12 H 1.085885 2.140648 2.739908 3.528516 3.309120 13 H 3.413276 2.149435 1.086039 2.667649 3.502547 14 H 2.739633 2.140584 1.085905 2.473406 3.308148 15 H 3.527713 3.308148 2.473406 1.085905 2.140584 16 H 4.193814 3.502547 2.667649 1.086039 2.149435 6 7 8 9 10 6 C 0.000000 7 H 2.666795 0.000000 8 H 3.423338 2.448291 0.000000 9 H 2.124897 3.827994 3.242786 0.000000 10 H 1.085885 3.047014 4.086694 3.079684 0.000000 11 H 1.086012 2.670361 3.827994 2.448291 1.827998 12 H 2.474489 1.827998 3.079684 4.086694 2.225437 13 H 4.193814 4.292386 2.448720 3.829267 4.519193 14 H 3.527713 3.804538 3.079800 4.085928 3.416944 15 H 2.739633 4.517907 4.085928 3.079800 2.593785 16 H 3.413276 5.055859 3.829267 2.448720 3.804620 11 12 13 14 15 11 H 0.000000 12 H 3.047014 0.000000 13 H 5.055859 3.804620 0.000000 14 H 4.517907 2.593785 1.827844 0.000000 15 H 3.804538 3.416944 3.046840 2.223286 0.000000 16 H 4.292386 4.519193 2.672721 3.046840 1.827844 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 0.177220 1.219685 1.110782 2 6 0 -0.412611 -0.000049 1.430708 3 6 0 0.177220 -1.219675 1.110642 4 6 0 0.177220 -1.219675 -1.110642 5 6 0 -0.412611 -0.000049 -1.430708 6 6 0 0.177220 1.219685 -1.110782 7 1 0 -0.343144 2.146123 1.335181 8 1 0 -1.486194 0.000045 1.621393 9 1 0 -1.486194 0.000045 -1.621393 10 1 0 1.260343 1.297056 -1.112718 11 1 0 -0.343144 2.146123 -1.335181 12 1 0 1.260343 1.297056 1.112718 13 1 0 -0.342363 -2.146263 1.336360 14 1 0 1.260387 -1.296729 1.111643 15 1 0 1.260387 -1.296729 -1.111643 16 1 0 -0.342363 -2.146263 -1.336360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4459430 3.5405947 2.2705893 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9331240041 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.94D-03 NBF= 70 70 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 70 70 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat_TS_QTS3_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974788 0.000000 0.000000 0.223132 Ang= 25.79 deg. 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') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=73174084. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.558638271 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0102 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 -0.000026406 -0.000002051 0.000129962 2 6 0.000040408 0.000061045 -0.000090238 3 6 0.000038115 -0.000071496 0.000175681 4 6 0.000038115 -0.000071496 -0.000175681 5 6 0.000040408 0.000061045 0.000090238 6 6 -0.000026406 -0.000002051 -0.000129962 7 1 -0.000010473 0.000018496 -0.000117733 8 1 0.000007234 -0.000014527 0.000042408 9 1 0.000007234 -0.000014527 -0.000042408 10 1 0.000000604 0.000005051 0.000005299 11 1 -0.000010473 0.000018496 0.000117733 12 1 0.000000604 0.000005051 -0.000005299 13 1 -0.000037973 -0.000005162 -0.000179237 14 1 -0.000011509 0.000008643 0.000044839 15 1 -0.000011509 0.000008643 -0.000044839 16 1 -0.000037973 -0.000005162 0.000179237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179237 RMS 0.000070935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116595 RMS 0.000041554 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 --- -0.03670 0.00662 0.00826 0.01526 0.02438 Eigenvalues --- 0.02446 0.03806 0.04317 0.05180 0.05455 Eigenvalues --- 0.05982 0.06508 0.06675 0.06854 0.07147 Eigenvalues --- 0.07310 0.07919 0.08070 0.08156 0.08359 Eigenvalues --- 0.08908 0.09825 0.11332 0.15068 0.15073 Eigenvalues --- 0.15895 0.19323 0.21892 0.36388 0.36438 Eigenvalues --- 0.36669 0.36702 0.36703 0.36712 0.36733 Eigenvalues --- 0.36734 0.36734 0.36772 0.43943 0.44339 Eigenvalues --- 0.46528 0.491911000.000001000.000001000.00000 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 D34 D21 D38 1 0.56805 -0.56504 -0.12802 0.12802 -0.12083 D5 D18 D33 D41 D6 1 0.12083 0.11992 -0.11992 -0.11526 0.11526 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04618 -0.09542 0.00001 -0.03670 2 R2 -0.62131 0.56805 0.00000 0.00662 3 R3 0.00301 -0.00198 0.00011 0.00826 4 R4 0.00250 -0.00273 0.00000 0.01526 5 R5 -0.04618 0.09944 -0.00005 0.02438 6 R6 0.00000 0.00023 0.00000 0.02446 7 R7 0.62107 -0.56504 0.00006 0.03806 8 R8 -0.00301 0.00192 0.00000 0.04317 9 R9 -0.00250 0.00225 0.00023 0.05180 10 R10 -0.04618 0.09944 0.00000 0.05455 11 R11 -0.00250 0.00225 -0.00003 0.05982 12 R12 -0.00301 0.00192 0.00000 0.06508 13 R13 0.04618 -0.09542 0.00000 0.06675 14 R14 0.00000 0.00023 0.00000 0.06854 15 R15 0.00250 -0.00273 -0.00001 0.07147 16 R16 0.00301 -0.00198 -0.00007 0.07310 17 A1 0.11721 -0.10421 0.00000 0.07919 18 A2 -0.02892 0.03760 -0.00003 0.08070 19 A3 -0.01932 0.04317 -0.00009 0.08156 20 A4 -0.00094 0.00458 0.00000 0.08359 21 A5 0.00925 -0.10143 0.00000 0.08908 22 A6 -0.01718 0.02030 0.00005 0.09825 23 A7 -0.00001 0.00309 0.00022 0.11332 24 A8 -0.00626 0.00604 -0.00001 0.15068 25 A9 0.00626 -0.00690 0.00000 0.15073 26 A10 -0.11713 0.09958 0.00000 0.15895 27 A11 0.02903 -0.03966 0.00000 0.19323 28 A12 0.01928 -0.04231 0.00009 0.21892 29 A13 0.00094 -0.00024 0.00000 0.36388 30 A14 -0.00933 0.10816 0.00000 0.36438 31 A15 0.01720 -0.02214 -0.00001 0.36669 32 A16 -0.11713 0.09958 0.00000 0.36702 33 A17 -0.00933 0.10816 0.00000 0.36703 34 A18 0.00094 -0.00024 -0.00001 0.36712 35 A19 0.01928 -0.04231 0.00001 0.36733 36 A20 0.02903 -0.03966 0.00000 0.36734 37 A21 0.01720 -0.02214 0.00000 0.36734 38 A22 -0.00001 0.00309 -0.00002 0.36772 39 A23 0.00626 -0.00690 0.00000 0.43943 40 A24 -0.00626 0.00604 0.00004 0.44339 41 A25 0.11721 -0.10421 0.00000 0.46528 42 A26 0.00925 -0.10143 0.00004 0.49191 43 A27 -0.00094 0.00458 0.000001000.00000 44 A28 -0.01932 0.04317 0.000001000.00000 45 A29 -0.02892 0.03760 0.000001000.00000 46 A30 -0.01718 0.02030 0.000001000.00000 47 D1 0.05815 -0.04744 0.000001000.00000 48 D2 0.05696 -0.05301 0.000001000.00000 49 D3 0.12671 -0.09788 0.000001000.00000 50 D4 0.12553 -0.10345 0.000001000.00000 51 D5 -0.01600 0.12083 0.000001000.00000 52 D6 -0.01719 0.11526 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00135 -0.00267 0.000001000.00000 55 D9 0.01693 -0.00022 0.000001000.00000 56 D10 -0.01693 0.00022 0.000001000.00000 57 D11 -0.01558 -0.00245 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00135 0.00267 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01558 0.00245 0.000001000.00000 62 D16 0.05829 -0.05382 0.000001000.00000 63 D17 0.12682 -0.10542 0.000001000.00000 64 D18 -0.01589 0.11992 0.000001000.00000 65 D19 0.05703 -0.04572 0.000001000.00000 66 D20 0.12556 -0.09732 0.000001000.00000 67 D21 -0.01715 0.12802 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00141 -0.00071 0.000001000.00000 70 D24 0.01698 0.00197 0.000001000.00000 71 D25 -0.01698 -0.00197 0.000001000.00000 72 D26 -0.01557 -0.00268 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00141 0.00071 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01557 0.00268 0.000001000.00000 77 D31 -0.05829 0.05382 0.000001000.00000 78 D32 -0.05703 0.04572 0.000001000.00000 79 D33 0.01589 -0.11992 0.000001000.00000 80 D34 0.01715 -0.12802 0.000001000.00000 81 D35 -0.12682 0.10542 0.000001000.00000 82 D36 -0.12556 0.09732 0.000001000.00000 83 D37 -0.05815 0.04744 0.000001000.00000 84 D38 0.01600 -0.12083 0.000001000.00000 85 D39 -0.12671 0.09788 0.000001000.00000 86 D40 -0.05696 0.05301 0.000001000.00000 87 D41 0.01719 -0.11526 0.000001000.00000 88 D42 -0.12553 0.10345 0.000001000.00000 RFO step: Lambda0=1.266845816D-09 Lambda=-3.42012739D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088684 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63073 0.00000 0.00000 -0.00021 -0.00021 2.63052 R2 4.19815 0.00000 0.00000 0.00442 0.00442 4.20257 R3 2.05226 0.00000 0.00000 -0.00007 -0.00007 2.05219 R4 2.05203 0.00000 0.00000 -0.00007 -0.00007 2.05195 R5 2.63061 0.00005 0.00000 -0.00003 -0.00003 2.63058 R6 2.06053 0.00000 0.00000 -0.00003 -0.00003 2.06050 R7 4.19762 0.00000 0.00000 0.00504 0.00504 4.20265 R8 2.05232 -0.00001 0.00000 -0.00011 -0.00011 2.05220 R9 2.05206 -0.00001 0.00000 -0.00009 -0.00009 2.05197 R10 2.63061 0.00005 0.00000 -0.00003 -0.00003 2.63058 R11 2.05206 -0.00001 0.00000 -0.00009 -0.00009 2.05197 R12 2.05232 -0.00001 0.00000 -0.00011 -0.00011 2.05220 R13 2.63073 0.00000 0.00000 -0.00021 -0.00021 2.63052 R14 2.06053 0.00000 0.00000 -0.00003 -0.00003 2.06050 R15 2.05203 0.00000 0.00000 -0.00007 -0.00007 2.05195 R16 2.05226 0.00000 0.00000 -0.00007 -0.00007 2.05219 A1 1.80268 -0.00002 0.00000 -0.00102 -0.00102 1.80166 A2 2.09086 0.00005 0.00000 0.00076 0.00076 2.09161 A3 2.07674 0.00000 0.00000 0.00056 0.00056 2.07730 A4 1.77892 -0.00009 0.00000 -0.00187 -0.00187 1.77705 A5 1.57258 0.00003 0.00000 -0.00095 -0.00095 1.57163 A6 2.00070 -0.00001 0.00000 0.00062 0.00062 2.00131 A7 2.13563 0.00005 0.00000 0.00077 0.00077 2.13641 A8 2.04573 -0.00002 0.00000 0.00013 0.00013 2.04586 A9 2.04594 -0.00003 0.00000 -0.00013 -0.00013 2.04581 A10 1.80279 -0.00003 0.00000 -0.00116 -0.00116 1.80163 A11 2.09093 0.00005 0.00000 0.00061 0.00060 2.09154 A12 2.07670 -0.00001 0.00000 0.00056 0.00055 2.07725 A13 1.78016 -0.00012 0.00000 -0.00277 -0.00277 1.77738 A14 1.57172 0.00006 0.00000 -0.00009 -0.00009 1.57163 A15 2.00037 0.00000 0.00000 0.00091 0.00091 2.00128 A16 1.80279 -0.00003 0.00000 -0.00116 -0.00116 1.80163 A17 1.57172 0.00006 0.00000 -0.00009 -0.00009 1.57163 A18 1.78016 -0.00012 0.00000 -0.00277 -0.00277 1.77738 A19 2.07670 -0.00001 0.00000 0.00056 0.00055 2.07725 A20 2.09093 0.00005 0.00000 0.00061 0.00060 2.09154 A21 2.00037 0.00000 0.00000 0.00091 0.00091 2.00128 A22 2.13563 0.00005 0.00000 0.00077 0.00077 2.13641 A23 2.04594 -0.00003 0.00000 -0.00013 -0.00013 2.04581 A24 2.04573 -0.00002 0.00000 0.00013 0.00013 2.04586 A25 1.80268 -0.00002 0.00000 -0.00102 -0.00102 1.80166 A26 1.57258 0.00003 0.00000 -0.00095 -0.00095 1.57163 A27 1.77892 -0.00009 0.00000 -0.00187 -0.00187 1.77705 A28 2.07674 0.00000 0.00000 0.00056 0.00056 2.07730 A29 2.09086 0.00005 0.00000 0.00076 0.00076 2.09161 A30 2.00070 -0.00001 0.00000 0.00062 0.00062 2.00131 D1 1.12705 0.00003 0.00000 0.00192 0.00192 1.12897 D2 -1.65152 0.00004 0.00000 -0.00048 -0.00048 -1.65200 D3 3.08751 -0.00007 0.00000 -0.00079 -0.00079 3.08672 D4 0.30894 -0.00006 0.00000 -0.00319 -0.00319 0.30575 D5 -0.57706 0.00001 0.00000 0.00347 0.00347 -0.57359 D6 2.92755 0.00002 0.00000 0.00107 0.00107 2.92862 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09253 -0.00001 0.00000 -0.00018 -0.00018 -2.09271 D9 2.17940 0.00000 0.00000 -0.00040 -0.00040 2.17900 D10 -2.17940 0.00000 0.00000 0.00040 0.00040 -2.17900 D11 2.01125 -0.00001 0.00000 0.00022 0.00022 2.01148 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09253 0.00001 0.00000 0.00018 0.00018 2.09271 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01125 0.00001 0.00000 -0.00022 -0.00022 -2.01148 D16 -1.12711 -0.00003 0.00000 -0.00185 -0.00185 -1.12896 D17 -3.08923 0.00011 0.00000 0.00216 0.00216 -3.08707 D18 0.57604 0.00002 0.00000 -0.00247 -0.00247 0.57357 D19 1.65142 -0.00003 0.00000 0.00060 0.00060 1.65202 D20 -0.31070 0.00011 0.00000 0.00461 0.00461 -0.30609 D21 -2.92862 0.00001 0.00000 -0.00002 -0.00002 -2.92863 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09227 0.00000 0.00000 0.00039 0.00039 2.09266 D24 -2.18008 0.00000 0.00000 0.00103 0.00103 -2.17905 D25 2.18008 0.00000 0.00000 -0.00103 -0.00103 2.17905 D26 -2.01084 -0.00001 0.00000 -0.00064 -0.00063 -2.01147 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09227 0.00000 0.00000 -0.00039 -0.00039 -2.09266 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01084 0.00001 0.00000 0.00064 0.00063 2.01147 D31 1.12711 0.00003 0.00000 0.00185 0.00185 1.12896 D32 -1.65142 0.00003 0.00000 -0.00060 -0.00060 -1.65202 D33 -0.57604 -0.00002 0.00000 0.00247 0.00247 -0.57357 D34 2.92862 -0.00001 0.00000 0.00002 0.00002 2.92863 D35 3.08923 -0.00011 0.00000 -0.00216 -0.00216 3.08707 D36 0.31070 -0.00011 0.00000 -0.00461 -0.00461 0.30609 D37 -1.12705 -0.00003 0.00000 -0.00192 -0.00192 -1.12897 D38 0.57706 -0.00001 0.00000 -0.00347 -0.00347 0.57359 D39 -3.08751 0.00007 0.00000 0.00079 0.00079 -3.08672 D40 1.65152 -0.00004 0.00000 0.00048 0.00048 1.65200 D41 -2.92755 -0.00002 0.00000 -0.00107 -0.00107 -2.92862 D42 -0.30894 0.00006 0.00000 0.00319 0.00319 -0.30575 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003077 0.001800 NO RMS Displacement 0.000887 0.001200 YES Predicted change in Energy=-1.710625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176869 1.219866 1.111951 2 6 0 -0.413220 0.000015 1.430464 3 6 0 0.176826 -1.219902 1.111974 4 6 0 0.176826 -1.219902 -1.111974 5 6 0 -0.413220 0.000015 -1.430464 6 6 0 0.176869 1.219866 -1.111951 7 1 0 -0.343931 2.146497 1.334352 8 1 0 -1.486787 0.000015 1.621148 9 1 0 -1.486787 0.000015 -1.621148 10 1 0 1.259953 1.297282 -1.112858 11 1 0 -0.343931 2.146497 -1.334352 12 1 0 1.259953 1.297282 1.112858 13 1 0 -0.343936 -2.146474 1.334732 14 1 0 1.259918 -1.297321 1.112877 15 1 0 1.259918 -1.297321 -1.112877 16 1 0 -0.343936 -2.146474 -1.334732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392009 0.000000 3 C 2.439767 1.392045 0.000000 4 C 3.301259 2.881033 2.223949 0.000000 5 C 2.880992 2.860929 2.881033 1.392045 0.000000 6 C 2.223903 2.880992 3.301259 2.439767 1.392009 7 H 1.085975 2.149750 3.413691 4.193846 3.500914 8 H 2.124869 1.090369 2.124868 3.424290 3.234947 9 H 3.424269 3.234947 3.424290 2.124868 1.090369 10 H 2.475650 3.309215 3.529768 2.740325 2.140860 11 H 2.667260 3.500914 4.193846 3.413691 2.149750 12 H 1.085848 2.140860 2.740325 3.529768 3.309215 13 H 3.413666 2.149740 1.085979 2.667602 3.501218 14 H 2.740297 2.140873 1.085855 2.475691 3.309239 15 H 3.529743 3.309239 2.475691 1.085855 2.140873 16 H 4.194013 3.501218 2.667602 1.085979 2.149740 6 7 8 9 10 6 C 0.000000 7 H 2.667260 0.000000 8 H 3.424269 2.448624 0.000000 9 H 2.124869 3.827334 3.242295 0.000000 10 H 1.085848 3.046711 4.086841 3.079909 0.000000 11 H 1.085975 2.668704 3.827334 2.448624 1.828297 12 H 2.475650 1.828297 3.079909 4.086841 2.225717 13 H 4.194013 4.292972 2.448583 3.827629 4.519139 14 H 3.529743 3.805426 3.079904 4.086852 3.418460 15 H 2.740297 4.518977 4.086852 3.079904 2.594604 16 H 3.413666 5.055058 3.827629 2.448583 3.805411 11 12 13 14 15 11 H 0.000000 12 H 3.046711 0.000000 13 H 5.055058 3.805411 0.000000 14 H 4.518977 2.594604 1.828286 0.000000 15 H 3.805426 3.418460 3.046998 2.225755 0.000000 16 H 4.292972 4.519139 2.669464 3.046998 1.828286 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 0.690845 1.020923 1.111951 2 6 0 -0.371516 0.179717 1.430464 3 6 0 -0.371516 -1.175404 1.111974 4 6 0 -0.371516 -1.175404 -1.111974 5 6 0 -0.371516 0.179717 -1.430464 6 6 0 0.690845 1.020923 -1.111951 7 1 0 0.625481 2.081869 1.334352 8 1 0 -1.337971 0.647169 1.621148 9 1 0 -1.337971 0.647169 -1.621148 10 1 0 1.699576 0.619020 -1.112858 11 1 0 0.625481 2.081869 -1.334352 12 1 0 1.699576 0.619020 1.112858 13 1 0 -1.243769 -1.782780 1.334732 14 1 0 0.569803 -1.716699 1.112877 15 1 0 0.569803 -1.716699 -1.112877 16 1 0 -1.243769 -1.782780 -1.334732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443499 3.5377292 2.2691485 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8898143236 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.94D-03 NBF= 70 70 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 70 70 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat_TS_QTS3_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974729 0.000000 0.000000 0.223389 Ang= 25.82 deg. 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') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=73174084. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.558638739 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0102 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 -0.000040534 -0.000069090 -0.000049552 2 6 0.000085552 -0.000011088 0.000101905 3 6 -0.000046978 0.000076839 -0.000025399 4 6 -0.000046978 0.000076839 0.000025399 5 6 0.000085552 -0.000011088 -0.000101905 6 6 -0.000040534 -0.000069090 0.000049552 7 1 0.000000299 -0.000004554 -0.000024635 8 1 -0.000008924 0.000004123 -0.000013884 9 1 -0.000008924 0.000004123 0.000013884 10 1 0.000007917 0.000011606 -0.000038482 11 1 0.000000299 -0.000004554 0.000024635 12 1 0.000007917 0.000011606 0.000038482 13 1 -0.000002168 0.000003245 -0.000042335 14 1 0.000004836 -0.000011081 0.000038136 15 1 0.000004836 -0.000011081 -0.000038136 16 1 -0.000002168 0.000003245 0.000042335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101905 RMS 0.000041562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069428 RMS 0.000020942 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 --- -0.03670 0.00662 0.01032 0.01528 0.02346 Eigenvalues --- 0.02444 0.03652 0.04315 0.04416 0.05457 Eigenvalues --- 0.06195 0.06507 0.06668 0.06847 0.07126 Eigenvalues --- 0.07265 0.07924 0.08049 0.08100 0.08356 Eigenvalues --- 0.08904 0.09796 0.11090 0.15082 0.15085 Eigenvalues --- 0.15878 0.19317 0.21887 0.36400 0.36438 Eigenvalues --- 0.36665 0.36702 0.36703 0.36712 0.36733 Eigenvalues --- 0.36734 0.36734 0.36767 0.43943 0.44324 Eigenvalues --- 0.46531 0.491981000.000001000.000001000.00000 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 D34 D21 D18 1 0.56877 -0.56378 0.12888 -0.12888 -0.12160 D33 D38 D5 D6 D41 1 0.12160 0.11922 -0.11922 -0.11446 0.11446 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04619 0.09499 0.00001 -0.03670 2 R2 -0.62120 -0.56378 0.00000 0.00662 3 R3 0.00301 0.00195 -0.00003 0.01032 4 R4 0.00250 0.00269 0.00000 0.01528 5 R5 -0.04619 -0.09973 0.00002 0.02346 6 R6 0.00000 -0.00013 0.00000 0.02444 7 R7 0.62118 0.56877 0.00003 0.03652 8 R8 -0.00301 -0.00192 0.00000 0.04315 9 R9 -0.00250 -0.00220 -0.00008 0.04416 10 R10 -0.04619 -0.09973 0.00000 0.05457 11 R11 -0.00250 -0.00220 0.00005 0.06195 12 R12 -0.00301 -0.00192 0.00000 0.06507 13 R13 0.04619 0.09499 0.00000 0.06668 14 R14 0.00000 -0.00013 0.00000 0.06847 15 R15 0.00250 0.00269 0.00000 0.07126 16 R16 0.00301 0.00195 0.00003 0.07265 17 A1 0.11717 0.10396 0.00000 0.07924 18 A2 -0.02867 -0.03698 0.00000 0.08049 19 A3 -0.01912 -0.04244 0.00000 0.08100 20 A4 -0.00096 -0.00524 0.00000 0.08356 21 A5 0.00923 0.10008 0.00000 0.08904 22 A6 -0.01707 -0.01973 0.00002 0.09796 23 A7 0.00000 -0.00256 0.00009 0.11090 24 A8 -0.00629 -0.00618 0.00001 0.15082 25 A9 0.00629 0.00680 0.00000 0.15085 26 A10 -0.11716 -0.09977 0.00000 0.15878 27 A11 0.02870 0.03965 0.00000 0.19317 28 A12 0.01913 0.04268 -0.00004 0.21887 29 A13 0.00095 -0.00102 0.00001 0.36400 30 A14 -0.00924 -0.10932 0.00000 0.36438 31 A15 0.01708 0.02221 0.00002 0.36665 32 A16 -0.11716 -0.09977 0.00000 0.36702 33 A17 -0.00924 -0.10932 0.00000 0.36703 34 A18 0.00095 -0.00102 0.00000 0.36712 35 A19 0.01913 0.04268 -0.00001 0.36733 36 A20 0.02870 0.03965 0.00000 0.36734 37 A21 0.01708 0.02221 0.00000 0.36734 38 A22 0.00000 -0.00256 -0.00002 0.36767 39 A23 0.00629 0.00680 0.00000 0.43943 40 A24 -0.00629 -0.00618 -0.00001 0.44324 41 A25 0.11717 0.10396 0.00000 0.46531 42 A26 0.00923 0.10008 -0.00013 0.49198 43 A27 -0.00096 -0.00524 0.000001000.00000 44 A28 -0.01912 -0.04244 0.000001000.00000 45 A29 -0.02867 -0.03698 0.000001000.00000 46 A30 -0.01707 -0.01973 0.000001000.00000 47 D1 0.05821 0.04761 0.000001000.00000 48 D2 0.05699 0.05236 0.000001000.00000 49 D3 0.12683 0.09737 0.000001000.00000 50 D4 0.12562 0.10213 0.000001000.00000 51 D5 -0.01600 -0.11922 0.000001000.00000 52 D6 -0.01722 -0.11446 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00136 0.00264 0.000001000.00000 55 D9 0.01683 0.00023 0.000001000.00000 56 D10 -0.01683 -0.00023 0.000001000.00000 57 D11 -0.01548 0.00241 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00136 -0.00264 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01548 -0.00241 0.000001000.00000 62 D16 0.05822 0.05363 0.000001000.00000 63 D17 0.12684 0.10694 0.000001000.00000 64 D18 -0.01599 -0.12160 0.000001000.00000 65 D19 0.05700 0.04635 0.000001000.00000 66 D20 0.12561 0.09966 0.000001000.00000 67 D21 -0.01721 -0.12888 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00136 0.00095 0.000001000.00000 70 D24 0.01684 -0.00173 0.000001000.00000 71 D25 -0.01684 0.00173 0.000001000.00000 72 D26 -0.01548 0.00268 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00136 -0.00095 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01548 -0.00268 0.000001000.00000 77 D31 -0.05822 -0.05363 0.000001000.00000 78 D32 -0.05700 -0.04635 0.000001000.00000 79 D33 0.01599 0.12160 0.000001000.00000 80 D34 0.01721 0.12888 0.000001000.00000 81 D35 -0.12684 -0.10694 0.000001000.00000 82 D36 -0.12561 -0.09966 0.000001000.00000 83 D37 -0.05821 -0.04761 0.000001000.00000 84 D38 0.01600 0.11922 0.000001000.00000 85 D39 -0.12683 -0.09737 0.000001000.00000 86 D40 -0.05699 -0.05236 0.000001000.00000 87 D41 0.01722 0.11446 0.000001000.00000 88 D42 -0.12562 -0.10213 0.000001000.00000 RFO step: Lambda0=8.510779026D-10 Lambda=-4.22513917D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030590 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63052 -0.00006 0.00000 -0.00007 -0.00007 2.63045 R2 4.20257 0.00001 0.00000 -0.00092 -0.00092 4.20165 R3 2.05219 -0.00001 0.00000 -0.00002 -0.00002 2.05217 R4 2.05195 0.00001 0.00000 0.00002 0.00002 2.05197 R5 2.63058 -0.00007 0.00000 -0.00004 -0.00004 2.63054 R6 2.06050 0.00001 0.00000 0.00001 0.00001 2.06051 R7 4.20265 0.00001 0.00000 -0.00113 -0.00113 4.20152 R8 2.05220 -0.00001 0.00000 -0.00002 -0.00002 2.05218 R9 2.05197 0.00001 0.00000 0.00002 0.00002 2.05199 R10 2.63058 -0.00007 0.00000 -0.00004 -0.00004 2.63054 R11 2.05197 0.00001 0.00000 0.00002 0.00002 2.05199 R12 2.05220 -0.00001 0.00000 -0.00002 -0.00002 2.05218 R13 2.63052 -0.00006 0.00000 -0.00007 -0.00007 2.63045 R14 2.06050 0.00001 0.00000 0.00001 0.00001 2.06051 R15 2.05195 0.00001 0.00000 0.00002 0.00002 2.05197 R16 2.05219 -0.00001 0.00000 -0.00002 -0.00002 2.05217 A1 1.80166 0.00001 0.00000 0.00024 0.00024 1.80190 A2 2.09161 0.00000 0.00000 -0.00012 -0.00012 2.09149 A3 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A4 1.77705 -0.00002 0.00000 -0.00023 -0.00023 1.77682 A5 1.57163 0.00002 0.00000 0.00041 0.00041 1.57204 A6 2.00131 0.00000 0.00000 -0.00008 -0.00008 2.00123 A7 2.13641 -0.00002 0.00000 -0.00020 -0.00020 2.13620 A8 2.04586 0.00000 0.00000 -0.00004 -0.00004 2.04582 A9 2.04581 0.00001 0.00000 -0.00002 -0.00002 2.04579 A10 1.80163 0.00001 0.00000 0.00028 0.00028 1.80192 A11 2.09154 0.00001 0.00000 -0.00011 -0.00011 2.09143 A12 2.07725 0.00000 0.00000 -0.00002 -0.00002 2.07724 A13 1.77738 -0.00004 0.00000 -0.00039 -0.00039 1.77700 A14 1.57163 0.00003 0.00000 0.00051 0.00051 1.57213 A15 2.00128 0.00000 0.00000 -0.00006 -0.00006 2.00122 A16 1.80163 0.00001 0.00000 0.00028 0.00028 1.80192 A17 1.57163 0.00003 0.00000 0.00051 0.00051 1.57213 A18 1.77738 -0.00004 0.00000 -0.00039 -0.00039 1.77700 A19 2.07725 0.00000 0.00000 -0.00002 -0.00002 2.07724 A20 2.09154 0.00001 0.00000 -0.00011 -0.00011 2.09143 A21 2.00128 0.00000 0.00000 -0.00006 -0.00006 2.00122 A22 2.13641 -0.00002 0.00000 -0.00020 -0.00020 2.13620 A23 2.04581 0.00001 0.00000 -0.00002 -0.00002 2.04579 A24 2.04586 0.00000 0.00000 -0.00004 -0.00004 2.04582 A25 1.80166 0.00001 0.00000 0.00024 0.00024 1.80190 A26 1.57163 0.00002 0.00000 0.00041 0.00041 1.57204 A27 1.77705 -0.00002 0.00000 -0.00023 -0.00023 1.77682 A28 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A29 2.09161 0.00000 0.00000 -0.00012 -0.00012 2.09149 A30 2.00131 0.00000 0.00000 -0.00008 -0.00008 2.00123 D1 1.12897 -0.00001 0.00000 -0.00046 -0.00046 1.12851 D2 -1.65200 0.00002 0.00000 0.00037 0.00037 -1.65163 D3 3.08672 -0.00003 0.00000 -0.00062 -0.00062 3.08609 D4 0.30575 0.00000 0.00000 0.00021 0.00021 0.30595 D5 -0.57359 -0.00004 0.00000 -0.00108 -0.00108 -0.57467 D6 2.92862 -0.00001 0.00000 -0.00025 -0.00025 2.92837 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09271 -0.00001 0.00000 -0.00014 -0.00014 -2.09285 D9 2.17900 0.00000 0.00000 -0.00013 -0.00013 2.17887 D10 -2.17900 0.00000 0.00000 0.00013 0.00013 -2.17887 D11 2.01148 0.00000 0.00000 -0.00001 -0.00001 2.01146 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09271 0.00001 0.00000 0.00014 0.00014 2.09285 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01148 0.00000 0.00000 0.00001 0.00001 -2.01146 D16 -1.12896 0.00000 0.00000 0.00044 0.00044 -1.12852 D17 -3.08707 0.00004 0.00000 0.00077 0.00077 -3.08630 D18 0.57357 0.00004 0.00000 0.00120 0.00120 0.57477 D19 1.65202 -0.00003 0.00000 -0.00040 -0.00040 1.65163 D20 -0.30609 0.00001 0.00000 -0.00006 -0.00006 -0.30616 D21 -2.92863 0.00001 0.00000 0.00036 0.00036 -2.92827 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09266 0.00000 0.00000 0.00016 0.00016 2.09282 D24 -2.17905 0.00000 0.00000 0.00017 0.00017 -2.17888 D25 2.17905 0.00000 0.00000 -0.00017 -0.00017 2.17888 D26 -2.01147 0.00000 0.00000 -0.00001 -0.00001 -2.01149 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09266 0.00000 0.00000 -0.00016 -0.00016 -2.09282 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01147 0.00000 0.00000 0.00001 0.00001 2.01149 D31 1.12896 0.00000 0.00000 -0.00044 -0.00044 1.12852 D32 -1.65202 0.00003 0.00000 0.00040 0.00040 -1.65163 D33 -0.57357 -0.00004 0.00000 -0.00120 -0.00120 -0.57477 D34 2.92863 -0.00001 0.00000 -0.00036 -0.00036 2.92827 D35 3.08707 -0.00004 0.00000 -0.00077 -0.00077 3.08630 D36 0.30609 -0.00001 0.00000 0.00006 0.00006 0.30616 D37 -1.12897 0.00001 0.00000 0.00046 0.00046 -1.12851 D38 0.57359 0.00004 0.00000 0.00108 0.00108 0.57467 D39 -3.08672 0.00003 0.00000 0.00062 0.00062 -3.08609 D40 1.65200 -0.00002 0.00000 -0.00037 -0.00037 1.65163 D41 -2.92862 0.00001 0.00000 0.00025 0.00025 -2.92837 D42 -0.30575 0.00000 0.00000 -0.00021 -0.00021 -0.30595 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-2.108433D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.392 1.3161 1.5089 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.2239 4.0385 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.086 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0858 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.392 1.5089 1.3161 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0904 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2239 1.5528 4.0385 -DE/DX = 0.0 ! ! R8 R(3,13) 1.086 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0859 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.392 1.5089 1.3161 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0859 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.086 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.392 1.3161 1.5089 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0904 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0858 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.086 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.2273 58.1984 111.3488 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8405 121.8675 109.9726 -DE/DX = 0.0 ! ! A3 A(2,1,12) 119.0203 121.8227 109.9611 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.8174 109.4171 108.3445 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.0479 103.0701 109.4122 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6669 116.3095 107.7151 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.407 124.8058 124.8058 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.2191 119.6796 115.5066 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.2162 115.5066 119.6796 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.226 111.3488 58.1984 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.8363 109.9726 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,14) 119.0179 109.9611 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.8366 108.3445 109.4171 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.0476 109.4122 103.0701 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6648 107.7151 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.226 111.3488 58.1984 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.0476 109.4122 103.0701 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.8366 108.3445 109.4171 -DE/DX = 0.0 ! ! A19 A(5,4,15) 119.0179 109.9611 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.8363 109.9726 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6648 107.7151 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.407 124.8058 124.8058 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.2162 115.5066 119.6796 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.2191 119.6796 115.5066 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.2273 58.1984 111.3488 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.0479 103.0701 109.4122 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.8174 109.4171 108.3445 -DE/DX = 0.0 ! ! A28 A(5,6,10) 119.0203 121.8227 109.9611 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.8405 121.8675 109.9726 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6669 116.3095 107.7151 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.6852 84.8 114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.6528 -94.1182 -64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.8559 179.1081 -125.2258 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.5179 0.1899 55.8156 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -32.8642 -1.0921 -6.7722 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.7978 179.9897 174.2691 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9033 -119.5367 -121.7602 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8476 116.111 121.0626 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8476 -116.111 -121.0626 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.2491 124.3523 117.1773 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9033 119.5367 121.7602 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.2491 -124.3523 -117.1773 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.6845 -114.6688 -84.8 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.8762 125.2258 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 32.8631 6.7722 1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.654 64.2899 94.1182 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.5377 -55.8156 -0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.7984 -174.2691 -179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9006 121.7602 119.5367 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8506 -121.0626 -116.111 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8506 121.0626 116.111 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.2488 -117.1773 -124.3523 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9006 -121.7602 -119.5367 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.2488 117.1773 124.3523 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.6845 114.6688 84.8 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.654 -64.2899 -94.1182 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -32.8631 -6.7722 -1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.7984 174.2691 179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.8762 -125.2258 179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.5377 55.8156 0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.6852 -84.8 -114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 32.8642 1.0921 6.7722 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.8559 -179.1081 125.2258 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.6528 94.1182 64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.7978 -179.9897 -174.2691 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.5179 -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 0.176869 1.219866 1.111951 2 6 0 -0.413220 0.000015 1.430464 3 6 0 0.176826 -1.219902 1.111974 4 6 0 0.176826 -1.219902 -1.111974 5 6 0 -0.413220 0.000015 -1.430464 6 6 0 0.176869 1.219866 -1.111951 7 1 0 -0.343931 2.146497 1.334352 8 1 0 -1.486787 0.000015 1.621148 9 1 0 -1.486787 0.000015 -1.621148 10 1 0 1.259953 1.297282 -1.112858 11 1 0 -0.343931 2.146497 -1.334352 12 1 0 1.259953 1.297282 1.112858 13 1 0 -0.343936 -2.146474 1.334732 14 1 0 1.259918 -1.297321 1.112877 15 1 0 1.259918 -1.297321 -1.112877 16 1 0 -0.343936 -2.146474 -1.334732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392009 0.000000 3 C 2.439767 1.392045 0.000000 4 C 3.301259 2.881033 2.223949 0.000000 5 C 2.880992 2.860929 2.881033 1.392045 0.000000 6 C 2.223903 2.880992 3.301259 2.439767 1.392009 7 H 1.085975 2.149750 3.413691 4.193846 3.500914 8 H 2.124869 1.090369 2.124868 3.424290 3.234947 9 H 3.424269 3.234947 3.424290 2.124868 1.090369 10 H 2.475650 3.309215 3.529768 2.740325 2.140860 11 H 2.667260 3.500914 4.193846 3.413691 2.149750 12 H 1.085848 2.140860 2.740325 3.529768 3.309215 13 H 3.413666 2.149740 1.085979 2.667602 3.501218 14 H 2.740297 2.140873 1.085855 2.475691 3.309239 15 H 3.529743 3.309239 2.475691 1.085855 2.140873 16 H 4.194013 3.501218 2.667602 1.085979 2.149740 6 7 8 9 10 6 C 0.000000 7 H 2.667260 0.000000 8 H 3.424269 2.448624 0.000000 9 H 2.124869 3.827334 3.242295 0.000000 10 H 1.085848 3.046711 4.086841 3.079909 0.000000 11 H 1.085975 2.668704 3.827334 2.448624 1.828297 12 H 2.475650 1.828297 3.079909 4.086841 2.225717 13 H 4.194013 4.292972 2.448583 3.827629 4.519139 14 H 3.529743 3.805426 3.079904 4.086852 3.418460 15 H 2.740297 4.518977 4.086852 3.079904 2.594604 16 H 3.413666 5.055058 3.827629 2.448583 3.805411 11 12 13 14 15 11 H 0.000000 12 H 3.046711 0.000000 13 H 5.055058 3.805411 0.000000 14 H 4.518977 2.594604 1.828286 0.000000 15 H 3.805426 3.418460 3.046998 2.225755 0.000000 16 H 4.292972 4.519139 2.669464 3.046998 1.828286 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 0.690845 1.020923 1.111951 2 6 0 -0.371516 0.179717 1.430464 3 6 0 -0.371516 -1.175404 1.111974 4 6 0 -0.371516 -1.175404 -1.111974 5 6 0 -0.371516 0.179717 -1.430464 6 6 0 0.690845 1.020923 -1.111951 7 1 0 0.625481 2.081869 1.334352 8 1 0 -1.337971 0.647169 1.621148 9 1 0 -1.337971 0.647169 -1.621148 10 1 0 1.699576 0.619020 -1.112858 11 1 0 0.625481 2.081869 -1.334352 12 1 0 1.699576 0.619020 1.112858 13 1 0 -1.243769 -1.782780 1.334732 14 1 0 0.569803 -1.716699 1.112877 15 1 0 0.569803 -1.716699 -1.112877 16 1 0 -1.243769 -1.782780 -1.334732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443499 3.5377292 2.2691485 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18463 -10.18462 -10.18462 -10.18462 -10.17326 Alpha occ. eigenvalues -- -10.17323 -0.79551 -0.75858 -0.68373 -0.63944 Alpha occ. eigenvalues -- -0.56171 -0.52522 -0.47548 -0.44922 -0.43476 Alpha occ. eigenvalues -- -0.39914 -0.37862 -0.36635 -0.35443 -0.34029 Alpha occ. eigenvalues -- -0.33343 -0.22701 -0.21501 Alpha virt. eigenvalues -- 0.00246 0.00415 0.09661 0.11591 0.12943 Alpha virt. eigenvalues -- 0.13278 0.13989 0.17780 0.18769 0.19080 Alpha virt. eigenvalues -- 0.19575 0.23174 0.23480 0.26832 0.32897 Alpha virt. eigenvalues -- 0.36027 0.40703 0.47835 0.49745 0.54504 Alpha virt. eigenvalues -- 0.54656 0.54757 0.58119 0.60235 0.61811 Alpha virt. eigenvalues -- 0.64387 0.64699 0.66893 0.69867 0.72126 Alpha virt. eigenvalues -- 0.76265 0.78345 0.81580 0.85036 0.85095 Alpha virt. eigenvalues -- 0.85704 0.85709 0.88264 0.89244 0.91106 Alpha virt. eigenvalues -- 0.92703 0.93540 0.96050 0.99336 1.07425 Alpha virt. eigenvalues -- 1.12474 1.18284 1.18820 1.26152 1.36872 Alpha virt. eigenvalues -- 1.41092 1.43555 1.44587 1.48463 1.53747 Alpha virt. eigenvalues -- 1.55263 1.62275 1.66744 1.77275 1.77676 Alpha virt. eigenvalues -- 1.81504 1.90542 1.92252 1.94474 1.96147 Alpha virt. eigenvalues -- 2.00463 2.00605 2.03526 2.04444 2.07008 Alpha virt. eigenvalues -- 2.07515 2.13189 2.18648 2.20282 2.24395 Alpha virt. eigenvalues -- 2.29472 2.32583 2.33242 2.35468 2.36413 Alpha virt. eigenvalues -- 2.38674 2.40387 2.40393 2.50316 2.51591 Alpha virt. eigenvalues -- 2.51819 2.56364 2.56854 2.57886 2.58620 Alpha virt. eigenvalues -- 2.61055 2.62501 2.68026 2.81437 2.81943 Alpha virt. eigenvalues -- 2.82692 2.84252 2.88438 2.93053 3.01757 Alpha virt. eigenvalues -- 3.05166 3.22224 3.25825 3.31397 3.34114 Alpha virt. eigenvalues -- 3.38693 3.44815 3.50585 3.54135 3.66803 Alpha virt. eigenvalues -- 3.70319 4.16519 4.40256 4.42793 4.61456 Alpha virt. eigenvalues -- 4.61861 4.72065 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984158 0.561295 -0.047115 -0.020640 -0.022397 0.108563 2 C 0.561295 4.697586 0.561267 -0.022394 -0.039749 -0.022397 3 C -0.047115 0.561267 4.984150 0.108605 -0.022394 -0.020640 4 C -0.020640 -0.022394 0.108605 4.984150 0.561267 -0.047115 5 C -0.022397 -0.039749 -0.022394 0.561267 4.697586 0.561295 6 C 0.108563 -0.022397 -0.020640 -0.047115 0.561295 4.984158 7 H 0.374468 -0.025377 0.005217 0.000206 0.000374 -0.007085 8 H -0.052663 0.387693 -0.052664 0.000325 -0.001064 0.000326 9 H 0.000326 -0.001064 0.000325 -0.052664 0.387693 -0.052663 10 H -0.012382 -0.001339 0.001205 -0.009656 -0.035557 0.382236 11 H -0.007085 0.000374 0.000206 0.005217 -0.025377 0.374468 12 H 0.382236 -0.035557 -0.009656 0.001205 -0.001339 -0.012382 13 H 0.005217 -0.025377 0.374466 -0.007081 0.000374 0.000207 14 H -0.009655 -0.035561 0.382230 -0.012386 -0.001340 0.001205 15 H 0.001205 -0.001340 -0.012386 0.382230 -0.035561 -0.009655 16 H 0.000207 0.000374 -0.007081 0.374466 -0.025377 0.005217 7 8 9 10 11 12 1 C 0.374468 -0.052663 0.000326 -0.012382 -0.007085 0.382236 2 C -0.025377 0.387693 -0.001064 -0.001339 0.000374 -0.035557 3 C 0.005217 -0.052664 0.000325 0.001205 0.000206 -0.009656 4 C 0.000206 0.000325 -0.052664 -0.009656 0.005217 0.001205 5 C 0.000374 -0.001064 0.387693 -0.035557 -0.025377 -0.001339 6 C -0.007085 0.000326 -0.052663 0.382236 0.374468 -0.012382 7 H 0.602037 -0.007816 0.000060 0.000920 -0.001873 -0.043169 8 H -0.007816 0.646467 -0.000329 -0.000055 0.000060 0.005897 9 H 0.000060 -0.000329 0.646467 0.005897 -0.007816 -0.000055 10 H 0.000920 -0.000055 0.005897 0.607454 -0.043169 -0.005141 11 H -0.001873 0.000060 -0.007816 -0.043169 0.602037 0.000920 12 H -0.043169 0.005897 -0.000055 -0.005141 0.000920 0.607454 13 H -0.000226 -0.007815 0.000060 -0.000008 -0.000001 -0.000040 14 H -0.000040 0.005897 -0.000055 -0.000158 -0.000008 0.005011 15 H -0.000008 -0.000055 0.005897 0.005011 -0.000040 -0.000158 16 H -0.000001 0.000060 -0.007815 -0.000040 -0.000226 -0.000008 13 14 15 16 1 C 0.005217 -0.009655 0.001205 0.000207 2 C -0.025377 -0.035561 -0.001340 0.000374 3 C 0.374466 0.382230 -0.012386 -0.007081 4 C -0.007081 -0.012386 0.382230 0.374466 5 C 0.000374 -0.001340 -0.035561 -0.025377 6 C 0.000207 0.001205 -0.009655 0.005217 7 H -0.000226 -0.000040 -0.000008 -0.000001 8 H -0.007815 0.005897 -0.000055 0.000060 9 H 0.000060 -0.000055 0.005897 -0.007815 10 H -0.000008 -0.000158 0.005011 -0.000040 11 H -0.000001 -0.000008 -0.000040 -0.000226 12 H -0.000040 0.005011 -0.000158 -0.000008 13 H 0.602039 -0.043167 0.000920 -0.001871 14 H -0.043167 0.607470 -0.005140 0.000920 15 H 0.000920 -0.005140 0.607470 -0.043167 16 H -0.001871 0.000920 -0.043167 0.602039 Mulliken charges: 1 1 C -0.245739 2 C 0.001565 3 C -0.245735 4 C -0.245735 5 C 0.001565 6 C -0.245739 7 H 0.102312 8 H 0.075735 9 H 0.075735 10 H 0.104782 11 H 0.102312 12 H 0.104782 13 H 0.102304 14 H 0.104777 15 H 0.104777 16 H 0.102304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038645 2 C 0.077300 3 C -0.038655 4 C -0.038655 5 C 0.077300 6 C -0.038645 Electronic spatial extent (au): = 607.5549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0584 Y= -0.0279 Z= 0.0000 Tot= 0.0647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6401 YY= -35.5969 ZZ= -42.3530 XY= 0.0272 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2232 YY= 2.2664 ZZ= -4.4897 XY= 0.0272 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1223 YYY= 1.4992 ZZZ= 0.0000 XYY= -0.3765 XXY= -1.3734 XXZ= 0.0000 XZZ= -2.3154 YZZ= 1.1167 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.9903 YYYY= -277.9718 ZZZZ= -438.4003 XXXY= -44.8932 XXXZ= 0.0000 YYYX= -42.8623 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.1758 XXZZ= -87.3549 YYZZ= -112.3396 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.7734 N-N= 2.248898143236D+02 E-N=-9.919769171888D+02 KE= 2.321956846201D+02 Symmetry A' KE= 1.160605510312D+02 Symmetry A" KE= 1.161351335889D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RB3LYP|6-31G(d,p)|C6H10|JAB213|15-D ec-2015|0||# opt=qst3 freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine||Title Card Required||0,1|C,0.1768688483,1.2198655564, 1.1119512781|C,-0.413220206,0.0000153892,1.4304644256|C,0.1768264637,- 1.2199018256,1.1119744734|C,0.1768264637,-1.2199018256,-1.1119744734|C ,-0.413220206,0.0000153892,-1.4304644256|C,0.1768688483,1.2198655564,- 1.1119512781|H,-0.343930845,2.1464974472,1.3343519346|H,-1.4867868563, 0.000014783,1.6211476122|H,-1.4867868563,0.000014783,-1.6211476122|H,1 .2599528063,1.2972824597,-1.1128583942|H,-0.343930845,2.1464974472,-1. 3343519346|H,1.2599528063,1.2972824597,1.1128583942|H,-0.3439361685,-2 .1464744647,1.3347317531|H,1.259917951,-1.2973213503,1.1128772917|H,1. 259917951,-1.2973213503,-1.1128772917|H,-0.3439361685,-2.1464744647,-1 .3347317531||Version=EM64W-G09RevD.01|State=1-A'|HF=-234.5586387|RMSD= 2.398e-009|RMSF=4.156e-005|Dipole=0.0254588,0.0001047,0.|Quadrupole=1. 6431548,1.6947983,-3.3379531,-0.0000389,0.,0.|PG=CS [X(C6H10)]||@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 3 minutes 23.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 17:35:51 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat_TS_QTS3_3-21.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1768688483,1.2198655564,1.1119512781 C,0,-0.413220206,0.0000153892,1.4304644256 C,0,0.1768264637,-1.2199018256,1.1119744734 C,0,0.1768264637,-1.2199018256,-1.1119744734 C,0,-0.413220206,0.0000153892,-1.4304644256 C,0,0.1768688483,1.2198655564,-1.1119512781 H,0,-0.343930845,2.1464974472,1.3343519346 H,0,-1.4867868563,0.000014783,1.6211476122 H,0,-1.4867868563,0.000014783,-1.6211476122 H,0,1.2599528063,1.2972824597,-1.1128583942 H,0,-0.343930845,2.1464974472,-1.3343519346 H,0,1.2599528063,1.2972824597,1.1128583942 H,0,-0.3439361685,-2.1464744647,1.3347317531 H,0,1.259917951,-1.2973213503,1.1128772917 H,0,1.259917951,-1.2973213503,-1.1128772917 H,0,-0.3439361685,-2.1464744647,-1.3347317531 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.392 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2239 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0858 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.392 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2239 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.086 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0859 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.392 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0859 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.086 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.392 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0858 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.086 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.2273 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8405 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 119.0203 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.8174 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.0479 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6669 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.407 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.2191 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.2162 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.226 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.8363 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 119.0179 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.8366 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.0476 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6648 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.226 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.0476 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.8366 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 119.0179 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.8363 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6648 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.407 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.2162 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.2191 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.2273 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.0479 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.8174 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 119.0203 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.8405 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6669 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.6852 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.6528 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.8559 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.5179 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -32.8642 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.7978 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9033 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8476 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8476 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.2491 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9033 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.2491 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.6845 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.8762 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 32.8631 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.654 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.5377 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.7984 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9006 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8506 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8506 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.2488 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9006 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.2488 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.6845 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.654 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -32.8631 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.7984 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.8762 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.5377 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.6852 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 32.8642 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.8559 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.6528 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.7978 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.5179 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 0.176869 1.219866 1.111951 2 6 0 -0.413220 0.000015 1.430464 3 6 0 0.176826 -1.219902 1.111974 4 6 0 0.176826 -1.219902 -1.111974 5 6 0 -0.413220 0.000015 -1.430464 6 6 0 0.176869 1.219866 -1.111951 7 1 0 -0.343931 2.146497 1.334352 8 1 0 -1.486787 0.000015 1.621148 9 1 0 -1.486787 0.000015 -1.621148 10 1 0 1.259953 1.297282 -1.112858 11 1 0 -0.343931 2.146497 -1.334352 12 1 0 1.259953 1.297282 1.112858 13 1 0 -0.343936 -2.146474 1.334732 14 1 0 1.259918 -1.297321 1.112877 15 1 0 1.259918 -1.297321 -1.112877 16 1 0 -0.343936 -2.146474 -1.334732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392009 0.000000 3 C 2.439767 1.392045 0.000000 4 C 3.301259 2.881033 2.223949 0.000000 5 C 2.880992 2.860929 2.881033 1.392045 0.000000 6 C 2.223903 2.880992 3.301259 2.439767 1.392009 7 H 1.085975 2.149750 3.413691 4.193846 3.500914 8 H 2.124869 1.090369 2.124868 3.424290 3.234947 9 H 3.424269 3.234947 3.424290 2.124868 1.090369 10 H 2.475650 3.309215 3.529768 2.740325 2.140860 11 H 2.667260 3.500914 4.193846 3.413691 2.149750 12 H 1.085848 2.140860 2.740325 3.529768 3.309215 13 H 3.413666 2.149740 1.085979 2.667602 3.501218 14 H 2.740297 2.140873 1.085855 2.475691 3.309239 15 H 3.529743 3.309239 2.475691 1.085855 2.140873 16 H 4.194013 3.501218 2.667602 1.085979 2.149740 6 7 8 9 10 6 C 0.000000 7 H 2.667260 0.000000 8 H 3.424269 2.448624 0.000000 9 H 2.124869 3.827334 3.242295 0.000000 10 H 1.085848 3.046711 4.086841 3.079909 0.000000 11 H 1.085975 2.668704 3.827334 2.448624 1.828297 12 H 2.475650 1.828297 3.079909 4.086841 2.225717 13 H 4.194013 4.292972 2.448583 3.827629 4.519139 14 H 3.529743 3.805426 3.079904 4.086852 3.418460 15 H 2.740297 4.518977 4.086852 3.079904 2.594604 16 H 3.413666 5.055058 3.827629 2.448583 3.805411 11 12 13 14 15 11 H 0.000000 12 H 3.046711 0.000000 13 H 5.055058 3.805411 0.000000 14 H 4.518977 2.594604 1.828286 0.000000 15 H 3.805426 3.418460 3.046998 2.225755 0.000000 16 H 4.292972 4.519139 2.669464 3.046998 1.828286 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 0.690845 1.020923 1.111951 2 6 0 -0.371516 0.179717 1.430464 3 6 0 -0.371516 -1.175404 1.111974 4 6 0 -0.371516 -1.175404 -1.111974 5 6 0 -0.371516 0.179717 -1.430464 6 6 0 0.690845 1.020923 -1.111951 7 1 0 0.625481 2.081869 1.334352 8 1 0 -1.337971 0.647169 1.621148 9 1 0 -1.337971 0.647169 -1.621148 10 1 0 1.699576 0.619020 -1.112858 11 1 0 0.625481 2.081869 -1.334352 12 1 0 1.699576 0.619020 1.112858 13 1 0 -1.243769 -1.782780 1.334732 14 1 0 0.569803 -1.716699 1.112877 15 1 0 0.569803 -1.716699 -1.112877 16 1 0 -1.243769 -1.782780 -1.334732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443499 3.5377292 2.2691485 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8898143236 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.94D-03 NBF= 70 70 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 70 70 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat_TS_QTS3_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=73174084. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.558638739 A.U. after 1 cycles NFock= 1 Conv=0.81D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=73101244. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 9.97D-15 3.70D-09 XBig12= 1.14D+02 8.70D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 9.97D-15 3.70D-09 XBig12= 2.04D+01 1.10D+00. 27 vectors produced by pass 2 Test12= 9.97D-15 3.70D-09 XBig12= 8.65D-01 1.50D-01. 27 vectors produced by pass 3 Test12= 9.97D-15 3.70D-09 XBig12= 4.67D-03 8.31D-03. 27 vectors produced by pass 4 Test12= 9.97D-15 3.70D-09 XBig12= 1.72D-05 6.27D-04. 25 vectors produced by pass 5 Test12= 9.97D-15 3.70D-09 XBig12= 3.03D-08 2.21D-05. 5 vectors produced by pass 6 Test12= 9.97D-15 3.70D-09 XBig12= 3.46D-11 8.84D-07. 3 vectors produced by pass 7 Test12= 9.97D-15 3.70D-09 XBig12= 3.83D-14 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 168 with 27 vectors. Isotropic polarizability for W= 0.000000 70.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18463 -10.18462 -10.18462 -10.18462 -10.17326 Alpha occ. eigenvalues -- -10.17323 -0.79551 -0.75858 -0.68373 -0.63944 Alpha occ. eigenvalues -- -0.56171 -0.52522 -0.47548 -0.44922 -0.43476 Alpha occ. eigenvalues -- -0.39914 -0.37862 -0.36635 -0.35443 -0.34029 Alpha occ. eigenvalues -- -0.33343 -0.22701 -0.21501 Alpha virt. eigenvalues -- 0.00246 0.00415 0.09661 0.11591 0.12943 Alpha virt. eigenvalues -- 0.13278 0.13989 0.17780 0.18769 0.19080 Alpha virt. eigenvalues -- 0.19575 0.23174 0.23480 0.26832 0.32897 Alpha virt. eigenvalues -- 0.36027 0.40703 0.47835 0.49745 0.54504 Alpha virt. eigenvalues -- 0.54656 0.54757 0.58119 0.60235 0.61811 Alpha virt. eigenvalues -- 0.64387 0.64699 0.66893 0.69867 0.72126 Alpha virt. eigenvalues -- 0.76265 0.78345 0.81580 0.85036 0.85095 Alpha virt. eigenvalues -- 0.85704 0.85709 0.88264 0.89244 0.91106 Alpha virt. eigenvalues -- 0.92703 0.93540 0.96050 0.99336 1.07425 Alpha virt. eigenvalues -- 1.12474 1.18284 1.18820 1.26152 1.36872 Alpha virt. eigenvalues -- 1.41092 1.43555 1.44587 1.48463 1.53747 Alpha virt. eigenvalues -- 1.55263 1.62275 1.66744 1.77275 1.77676 Alpha virt. eigenvalues -- 1.81504 1.90542 1.92252 1.94474 1.96147 Alpha virt. eigenvalues -- 2.00463 2.00605 2.03526 2.04444 2.07008 Alpha virt. eigenvalues -- 2.07515 2.13189 2.18648 2.20282 2.24395 Alpha virt. eigenvalues -- 2.29472 2.32583 2.33242 2.35468 2.36413 Alpha virt. eigenvalues -- 2.38674 2.40387 2.40393 2.50316 2.51591 Alpha virt. eigenvalues -- 2.51819 2.56364 2.56854 2.57886 2.58620 Alpha virt. eigenvalues -- 2.61055 2.62501 2.68026 2.81437 2.81943 Alpha virt. eigenvalues -- 2.82692 2.84252 2.88438 2.93053 3.01757 Alpha virt. eigenvalues -- 3.05166 3.22224 3.25825 3.31397 3.34114 Alpha virt. eigenvalues -- 3.38693 3.44815 3.50585 3.54135 3.66803 Alpha virt. eigenvalues -- 3.70319 4.16519 4.40256 4.42793 4.61456 Alpha virt. eigenvalues -- 4.61861 4.72065 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984158 0.561295 -0.047115 -0.020640 -0.022397 0.108563 2 C 0.561295 4.697586 0.561267 -0.022394 -0.039749 -0.022397 3 C -0.047115 0.561267 4.984150 0.108605 -0.022394 -0.020640 4 C -0.020640 -0.022394 0.108605 4.984150 0.561267 -0.047115 5 C -0.022397 -0.039749 -0.022394 0.561267 4.697586 0.561295 6 C 0.108563 -0.022397 -0.020640 -0.047115 0.561295 4.984158 7 H 0.374468 -0.025377 0.005217 0.000206 0.000374 -0.007085 8 H -0.052663 0.387693 -0.052664 0.000325 -0.001064 0.000326 9 H 0.000326 -0.001064 0.000325 -0.052664 0.387693 -0.052663 10 H -0.012382 -0.001339 0.001205 -0.009656 -0.035557 0.382236 11 H -0.007085 0.000374 0.000206 0.005217 -0.025377 0.374468 12 H 0.382236 -0.035557 -0.009656 0.001205 -0.001339 -0.012382 13 H 0.005217 -0.025377 0.374466 -0.007081 0.000374 0.000207 14 H -0.009655 -0.035561 0.382230 -0.012386 -0.001340 0.001205 15 H 0.001205 -0.001340 -0.012386 0.382230 -0.035561 -0.009655 16 H 0.000207 0.000374 -0.007081 0.374466 -0.025377 0.005217 7 8 9 10 11 12 1 C 0.374468 -0.052663 0.000326 -0.012382 -0.007085 0.382236 2 C -0.025377 0.387693 -0.001064 -0.001339 0.000374 -0.035557 3 C 0.005217 -0.052664 0.000325 0.001205 0.000206 -0.009656 4 C 0.000206 0.000325 -0.052664 -0.009656 0.005217 0.001205 5 C 0.000374 -0.001064 0.387693 -0.035557 -0.025377 -0.001339 6 C -0.007085 0.000326 -0.052663 0.382236 0.374468 -0.012382 7 H 0.602037 -0.007816 0.000060 0.000920 -0.001873 -0.043169 8 H -0.007816 0.646467 -0.000329 -0.000055 0.000060 0.005897 9 H 0.000060 -0.000329 0.646467 0.005897 -0.007816 -0.000055 10 H 0.000920 -0.000055 0.005897 0.607454 -0.043169 -0.005141 11 H -0.001873 0.000060 -0.007816 -0.043169 0.602037 0.000920 12 H -0.043169 0.005897 -0.000055 -0.005141 0.000920 0.607454 13 H -0.000226 -0.007815 0.000060 -0.000008 -0.000001 -0.000040 14 H -0.000040 0.005897 -0.000055 -0.000158 -0.000008 0.005011 15 H -0.000008 -0.000055 0.005897 0.005011 -0.000040 -0.000158 16 H -0.000001 0.000060 -0.007815 -0.000040 -0.000226 -0.000008 13 14 15 16 1 C 0.005217 -0.009655 0.001205 0.000207 2 C -0.025377 -0.035561 -0.001340 0.000374 3 C 0.374466 0.382230 -0.012386 -0.007081 4 C -0.007081 -0.012386 0.382230 0.374466 5 C 0.000374 -0.001340 -0.035561 -0.025377 6 C 0.000207 0.001205 -0.009655 0.005217 7 H -0.000226 -0.000040 -0.000008 -0.000001 8 H -0.007815 0.005897 -0.000055 0.000060 9 H 0.000060 -0.000055 0.005897 -0.007815 10 H -0.000008 -0.000158 0.005011 -0.000040 11 H -0.000001 -0.000008 -0.000040 -0.000226 12 H -0.000040 0.005011 -0.000158 -0.000008 13 H 0.602039 -0.043167 0.000920 -0.001871 14 H -0.043167 0.607470 -0.005140 0.000920 15 H 0.000920 -0.005140 0.607470 -0.043167 16 H -0.001871 0.000920 -0.043167 0.602039 Mulliken charges: 1 1 C -0.245739 2 C 0.001565 3 C -0.245735 4 C -0.245735 5 C 0.001565 6 C -0.245739 7 H 0.102312 8 H 0.075735 9 H 0.075735 10 H 0.104782 11 H 0.102312 12 H 0.104782 13 H 0.102304 14 H 0.104777 15 H 0.104777 16 H 0.102304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038645 2 C 0.077300 3 C -0.038655 4 C -0.038655 5 C 0.077300 6 C -0.038645 APT charges: 1 1 C 0.074933 2 C -0.117158 3 C 0.074983 4 C 0.074983 5 C -0.117158 6 C 0.074933 7 H -0.006944 8 H 0.005633 9 H 0.005633 10 H -0.012226 11 H -0.006944 12 H -0.012226 13 H -0.006971 14 H -0.012251 15 H -0.012251 16 H -0.006971 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055763 2 C -0.111524 3 C 0.055761 4 C 0.055761 5 C -0.111524 6 C 0.055763 Electronic spatial extent (au): = 607.5549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0584 Y= -0.0279 Z= 0.0000 Tot= 0.0647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6401 YY= -35.5969 ZZ= -42.3530 XY= 0.0272 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2232 YY= 2.2664 ZZ= -4.4897 XY= 0.0272 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1223 YYY= 1.4992 ZZZ= 0.0000 XYY= -0.3765 XXY= -1.3734 XXZ= 0.0000 XZZ= -2.3154 YZZ= 1.1167 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.9903 YYYY= -277.9718 ZZZZ= -438.4003 XXXY= -44.8932 XXXZ= 0.0000 YYYX= -42.8623 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.1758 XXZZ= -87.3549 YYZZ= -112.3396 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.7734 N-N= 2.248898143236D+02 E-N=-9.919769177205D+02 KE= 2.321956848172D+02 Symmetry A' KE= 1.160605511299D+02 Symmetry A" KE= 1.161351336873D+02 Exact polarizability: 60.761 10.237 76.974 0.000 0.000 73.995 Approx polarizability: 94.368 23.536 131.640 0.000 0.000 127.853 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -521.6885 -11.0592 0.0004 0.0005 0.0006 3.0295 Low frequencies --- 3.3519 133.5290 257.7109 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6457838 1.0482640 4.3658982 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 -- -521.6884 133.5288 257.7109 Red. masses -- 9.1148 2.2571 6.7806 Frc consts -- 1.4616 0.0237 0.2653 IR Inten -- 0.5397 0.0000 0.3089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.43 -0.12 0.11 0.01 0.02 0.01 0.35 2 6 0.03 0.05 0.00 -0.02 -0.04 0.00 -0.02 0.01 0.14 3 6 0.00 -0.03 -0.43 0.16 -0.03 -0.01 0.01 -0.02 0.35 4 6 0.00 -0.03 0.43 -0.16 0.03 -0.01 0.01 -0.02 -0.35 5 6 0.03 0.05 0.00 0.02 0.04 0.00 -0.02 0.01 -0.14 6 6 -0.02 -0.02 -0.43 0.12 -0.11 0.01 0.02 0.01 -0.35 7 1 -0.02 0.02 0.20 -0.31 0.11 -0.04 0.01 0.02 0.28 8 1 0.01 0.01 0.00 -0.08 -0.17 0.00 -0.01 0.01 0.20 9 1 0.01 0.01 0.00 0.08 0.17 0.00 -0.01 0.01 -0.20 10 1 -0.03 -0.02 0.15 0.06 -0.28 0.11 0.00 -0.02 -0.14 11 1 -0.02 0.02 -0.20 0.31 -0.11 -0.04 0.01 0.02 -0.28 12 1 -0.03 -0.02 -0.15 -0.06 0.28 0.11 0.00 -0.02 0.14 13 1 0.03 0.00 -0.20 0.28 -0.18 0.04 0.00 -0.02 0.28 14 1 0.00 -0.04 0.15 0.25 0.12 -0.11 0.01 0.01 0.14 15 1 0.00 -0.04 -0.15 -0.25 -0.12 -0.11 0.01 0.01 -0.14 16 1 0.03 0.00 0.20 -0.28 0.18 0.04 0.00 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 334.8712 377.7983 397.5777 Red. masses -- 4.4587 2.0701 2.0736 Frc consts -- 0.2946 0.1741 0.1931 IR Inten -- 0.0000 5.0153 0.2085 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.12 0.21 -0.08 0.03 -0.07 -0.03 0.05 -0.04 2 6 0.06 0.12 0.00 -0.01 0.00 0.15 0.09 -0.04 0.17 3 6 0.03 0.16 -0.20 -0.07 0.04 -0.08 -0.05 -0.01 -0.04 4 6 -0.03 -0.16 -0.20 0.07 -0.04 -0.08 -0.05 -0.01 0.04 5 6 -0.06 -0.12 0.00 0.01 0.00 0.15 0.09 -0.04 -0.17 6 6 -0.11 -0.12 0.21 0.08 -0.03 -0.07 -0.03 0.05 0.04 7 1 0.10 0.12 0.24 -0.04 0.02 -0.01 -0.08 0.02 0.08 8 1 0.07 0.15 0.00 0.05 -0.03 0.54 0.15 -0.07 0.53 9 1 -0.07 -0.15 0.00 -0.05 0.03 0.54 0.15 -0.07 -0.53 10 1 -0.11 -0.13 0.22 0.08 -0.04 -0.27 0.01 0.15 0.19 11 1 -0.10 -0.12 0.24 0.04 -0.02 -0.01 -0.08 0.02 -0.08 12 1 0.11 0.13 0.22 -0.08 0.04 -0.27 0.01 0.15 -0.19 13 1 0.02 0.16 -0.24 -0.04 0.02 -0.02 -0.07 0.05 0.08 14 1 0.03 0.16 -0.21 -0.08 0.04 -0.27 -0.11 -0.10 -0.19 15 1 -0.03 -0.16 -0.21 0.08 -0.04 -0.27 -0.11 -0.10 0.19 16 1 -0.02 -0.16 -0.24 0.04 -0.02 -0.02 -0.07 0.05 -0.08 7 8 9 A" A' A' Frequencies -- 405.4655 435.3079 741.7846 Red. masses -- 1.7377 1.8200 1.4139 Frc consts -- 0.1683 0.2032 0.4584 IR Inten -- 3.2469 0.0317 0.0228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 0.02 0.09 0.02 0.00 -0.03 0.00 2 6 0.11 -0.05 -0.01 0.09 -0.04 -0.09 0.00 0.00 0.13 3 6 -0.07 -0.06 0.01 -0.06 -0.07 0.02 0.02 0.02 0.00 4 6 0.07 0.06 0.01 -0.06 -0.07 -0.02 0.02 0.02 0.00 5 6 -0.11 0.05 -0.01 0.09 -0.04 0.09 0.00 0.00 -0.13 6 6 0.00 -0.10 0.00 0.02 0.09 -0.02 0.00 -0.03 0.00 7 1 -0.27 0.09 -0.02 -0.26 0.08 0.00 -0.12 0.04 -0.38 8 1 0.10 -0.05 -0.05 0.06 -0.03 -0.23 -0.06 0.03 -0.23 9 1 -0.10 0.05 -0.05 0.06 -0.03 0.23 -0.06 0.03 0.23 10 1 -0.11 -0.36 0.05 0.11 0.33 -0.09 0.04 0.06 -0.21 11 1 0.27 -0.09 -0.02 -0.26 0.08 0.00 -0.12 0.04 0.38 12 1 0.11 0.36 0.05 0.11 0.33 0.09 0.04 0.06 0.21 13 1 -0.24 0.16 -0.02 -0.22 0.15 0.00 -0.11 0.07 -0.38 14 1 -0.21 -0.31 0.05 -0.19 -0.29 0.09 -0.02 -0.07 0.22 15 1 0.21 0.31 0.05 -0.19 -0.29 -0.09 -0.02 -0.07 -0.22 16 1 0.24 -0.16 -0.02 -0.22 0.15 0.00 -0.11 0.07 0.38 10 11 12 A" A' A' Frequencies -- 763.2168 778.1878 825.7291 Red. masses -- 1.4451 1.1023 1.0928 Frc consts -- 0.4959 0.3933 0.4390 IR Inten -- 34.3813 1.7867 21.8493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.03 -0.03 0.03 -0.02 -0.03 -0.02 0.00 2 6 0.01 0.00 0.13 0.00 0.01 0.00 0.02 0.04 0.00 3 6 0.03 0.02 -0.03 0.04 -0.01 0.02 0.00 -0.03 0.00 4 6 -0.03 -0.02 -0.03 0.04 -0.01 -0.02 0.00 -0.03 0.00 5 6 -0.01 0.00 0.13 0.00 0.01 0.00 0.02 0.04 0.00 6 6 0.00 0.03 -0.03 -0.03 0.03 0.02 -0.03 -0.02 0.00 7 1 -0.05 0.04 -0.40 0.20 -0.02 0.29 0.01 0.06 -0.38 8 1 -0.07 0.03 -0.33 -0.02 -0.05 0.00 0.03 0.06 0.00 9 1 0.07 -0.03 -0.33 -0.02 -0.05 0.00 0.03 0.06 0.00 10 1 -0.03 -0.01 0.14 -0.10 -0.15 0.30 -0.04 -0.04 0.31 11 1 0.05 -0.04 -0.40 0.20 -0.02 -0.29 0.01 0.06 0.38 12 1 0.03 0.01 0.14 -0.10 -0.15 -0.30 -0.04 -0.04 -0.31 13 1 -0.06 0.02 -0.40 -0.14 0.14 -0.29 0.04 0.04 0.38 14 1 0.01 -0.03 0.14 -0.05 -0.17 0.30 0.00 -0.06 0.31 15 1 -0.01 0.03 0.14 -0.05 -0.17 -0.30 0.00 -0.06 -0.31 16 1 0.06 -0.02 -0.40 -0.14 0.14 0.29 0.04 0.04 -0.38 13 14 15 A" A" A' Frequencies -- 855.2401 953.2847 972.7499 Red. masses -- 1.1765 1.0689 1.2242 Frc consts -- 0.5070 0.5723 0.6825 IR Inten -- 0.0000 0.0001 2.3852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.00 -0.02 0.03 0.01 0.00 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.07 3 6 0.06 0.00 0.00 0.04 0.00 -0.01 -0.01 -0.01 -0.04 4 6 -0.06 0.00 0.00 -0.04 0.00 -0.01 -0.01 -0.01 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.07 6 6 0.04 -0.05 0.00 0.02 -0.03 0.01 0.00 0.02 0.04 7 1 0.18 0.00 0.30 0.23 0.08 -0.19 0.05 -0.05 0.35 8 1 -0.05 -0.10 0.00 -0.10 -0.20 0.00 -0.05 0.03 -0.25 9 1 0.05 0.10 0.00 0.10 0.20 0.00 -0.05 0.03 0.25 10 1 0.11 0.12 -0.30 0.13 0.25 0.22 0.00 -0.02 -0.29 11 1 -0.18 0.00 0.30 -0.23 -0.08 -0.19 0.05 -0.05 -0.35 12 1 -0.11 -0.12 -0.30 -0.13 -0.25 0.22 0.00 -0.02 0.29 13 1 -0.11 0.14 -0.30 -0.08 0.23 0.19 0.07 -0.01 0.35 14 1 -0.02 -0.16 0.30 -0.12 -0.26 -0.22 0.02 0.02 0.30 15 1 0.02 0.16 0.30 0.12 0.26 -0.22 0.02 0.02 -0.30 16 1 0.11 -0.14 -0.30 0.08 -0.23 0.19 0.07 -0.01 -0.35 16 17 18 A' A" A" Frequencies -- 981.3501 1004.8305 1008.4973 Red. masses -- 1.0858 1.3876 1.2449 Frc consts -- 0.6161 0.8255 0.7460 IR Inten -- 0.0632 0.0208 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.03 0.03 0.07 0.01 0.01 -0.07 2 6 0.00 0.00 0.00 -0.03 0.01 -0.05 0.01 0.01 0.00 3 6 -0.04 0.00 0.01 -0.01 -0.04 0.07 0.00 0.01 0.07 4 6 -0.04 0.00 -0.01 0.01 0.04 0.07 0.00 -0.01 0.07 5 6 0.00 0.00 0.00 0.03 -0.01 -0.05 -0.01 -0.01 0.00 6 6 0.02 -0.03 0.01 -0.03 -0.03 0.07 -0.01 -0.01 -0.07 7 1 -0.23 -0.08 0.16 0.08 0.12 -0.37 0.00 -0.07 0.33 8 1 0.12 0.24 0.00 0.01 0.00 0.18 0.01 0.01 0.01 9 1 0.12 0.24 0.00 -0.01 0.00 0.18 -0.01 -0.01 0.01 10 1 0.13 0.24 0.24 -0.01 -0.01 -0.29 -0.01 0.00 0.34 11 1 -0.23 -0.08 -0.16 -0.08 -0.12 -0.37 0.00 0.07 0.33 12 1 0.13 0.24 -0.24 0.01 0.01 -0.29 0.01 0.00 0.34 13 1 0.08 -0.23 -0.16 -0.04 -0.13 -0.35 -0.06 -0.05 -0.35 14 1 0.11 0.25 0.23 0.00 -0.01 -0.27 -0.01 0.00 -0.35 15 1 0.11 0.25 -0.23 0.00 0.01 -0.27 0.01 0.00 -0.35 16 1 0.08 -0.23 0.16 0.04 0.13 -0.35 0.06 0.05 -0.35 19 20 21 A' A" A" Frequencies -- 1033.1272 1036.7635 1072.1645 Red. masses -- 1.4140 1.3838 1.3552 Frc consts -- 0.8892 0.8763 0.9179 IR Inten -- 0.1446 43.5799 6.4069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.01 -0.01 -0.08 0.01 -0.04 -0.07 0.03 2 6 0.00 0.00 -0.06 -0.01 0.00 -0.06 0.01 0.00 0.00 3 6 0.05 0.07 -0.01 0.06 0.06 0.00 0.04 0.07 0.03 4 6 0.05 0.07 0.01 -0.06 -0.06 0.00 -0.04 -0.07 0.03 5 6 0.00 0.00 0.06 0.01 0.00 -0.06 -0.01 0.00 0.00 6 6 -0.02 -0.08 0.01 0.01 0.08 0.01 0.04 0.07 0.03 7 1 -0.29 -0.12 0.09 -0.25 -0.07 -0.13 -0.24 -0.10 0.08 8 1 0.07 -0.03 0.37 0.08 -0.04 0.46 -0.03 0.02 -0.29 9 1 0.07 -0.03 -0.37 -0.08 0.04 0.46 0.03 -0.02 -0.29 10 1 0.04 0.07 -0.24 -0.05 -0.06 0.20 -0.02 -0.09 -0.34 11 1 -0.29 -0.12 -0.09 0.25 0.07 -0.13 0.24 0.10 0.08 12 1 0.04 0.07 0.24 0.05 0.06 0.20 0.02 0.09 -0.34 13 1 -0.08 0.30 0.09 -0.10 0.24 -0.13 -0.07 0.25 0.08 14 1 -0.03 -0.07 0.24 -0.02 -0.07 0.21 -0.06 -0.07 -0.34 15 1 -0.03 -0.07 -0.24 0.02 0.07 0.21 0.06 0.07 -0.34 16 1 -0.08 0.30 -0.09 0.10 -0.24 -0.13 0.07 -0.25 0.08 22 23 24 A' A' A" Frequencies -- 1074.7055 1277.4652 1281.5011 Red. masses -- 1.3714 1.3695 2.1613 Frc consts -- 0.9332 1.3168 2.0912 IR Inten -- 0.0730 0.5874 0.2403 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.01 -0.07 -0.02 -0.01 0.10 -0.01 -0.03 2 6 -0.04 0.02 -0.03 0.04 0.08 0.00 -0.15 0.08 0.05 3 6 -0.03 -0.08 -0.01 0.03 -0.06 0.01 0.07 -0.07 -0.03 4 6 -0.03 -0.08 0.01 0.03 -0.06 -0.01 -0.07 0.07 -0.03 5 6 -0.04 0.02 0.03 0.04 0.08 0.00 0.15 -0.08 0.05 6 6 0.04 0.07 0.01 -0.07 -0.02 0.01 -0.10 0.01 -0.03 7 1 0.18 0.11 -0.14 -0.08 -0.03 0.06 0.01 -0.03 0.12 8 1 0.03 -0.01 0.42 0.24 0.51 0.00 -0.16 0.08 0.06 9 1 0.03 -0.01 -0.42 0.24 0.51 0.00 0.16 -0.08 0.06 10 1 0.01 -0.05 -0.30 -0.13 -0.17 -0.17 -0.25 -0.36 -0.04 11 1 0.18 0.11 0.14 -0.08 -0.03 -0.06 -0.01 0.03 0.12 12 1 0.01 -0.05 0.30 -0.13 -0.17 0.17 0.25 0.36 -0.04 13 1 0.02 -0.21 -0.14 0.02 -0.08 -0.06 0.03 0.01 0.12 14 1 0.04 0.02 0.30 -0.05 -0.21 -0.17 -0.13 -0.42 -0.04 15 1 0.04 0.02 -0.30 -0.05 -0.21 0.17 0.13 0.42 -0.04 16 1 0.02 -0.21 0.14 0.02 -0.08 0.06 -0.03 -0.01 0.12 25 26 27 A' A" A' Frequencies -- 1287.6050 1297.6499 1437.6215 Red. masses -- 2.0304 1.2494 1.3047 Frc consts -- 1.9833 1.2396 1.5887 IR Inten -- 0.6518 0.0000 4.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.02 -0.06 -0.01 0.02 0.02 -0.01 -0.01 2 6 -0.15 0.07 0.04 0.02 0.05 0.00 0.05 0.10 0.00 3 6 0.07 -0.06 -0.02 0.03 -0.05 -0.01 -0.03 0.01 0.01 4 6 0.07 -0.06 0.02 -0.03 0.05 -0.01 -0.03 0.01 -0.01 5 6 -0.15 0.07 -0.04 -0.02 -0.05 0.00 0.05 0.10 0.00 6 6 0.09 -0.01 0.02 0.06 0.01 0.02 0.02 -0.01 0.01 7 1 -0.02 -0.03 0.09 -0.06 -0.01 -0.01 -0.34 -0.06 0.06 8 1 -0.16 0.07 0.04 0.28 0.57 0.00 -0.17 -0.35 0.00 9 1 -0.16 0.07 -0.04 -0.28 -0.57 0.00 -0.17 -0.35 0.00 10 1 0.24 0.35 0.15 0.13 0.15 0.04 -0.06 -0.20 0.02 11 1 -0.02 -0.03 -0.09 0.06 0.01 -0.01 -0.34 -0.06 -0.06 12 1 0.24 0.35 -0.15 -0.13 -0.15 0.04 -0.06 -0.20 -0.02 13 1 0.01 0.04 0.09 0.03 -0.05 0.01 0.16 -0.30 -0.06 14 1 -0.13 -0.40 -0.15 -0.04 -0.19 -0.04 -0.12 -0.17 0.02 15 1 -0.13 -0.40 0.15 0.04 0.19 -0.04 -0.12 -0.17 -0.02 16 1 0.01 0.04 -0.09 -0.03 0.05 0.01 0.16 -0.30 0.06 28 29 30 A" A" A' Frequencies -- 1447.7697 1532.4004 1545.8346 Red. masses -- 1.1814 1.3543 1.3061 Frc consts -- 1.4589 1.8738 1.8389 IR Inten -- 0.0000 0.3483 5.5649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.07 0.04 -0.01 -0.07 -0.04 0.01 2 6 -0.04 -0.07 0.00 -0.03 0.02 0.02 0.03 -0.01 -0.02 3 6 0.02 -0.02 0.00 0.01 -0.08 -0.01 -0.01 0.08 0.01 4 6 -0.02 0.02 0.00 -0.01 0.08 -0.01 -0.01 0.08 -0.01 5 6 0.04 0.07 0.00 0.03 -0.02 0.02 0.03 -0.01 0.02 6 6 0.03 0.00 0.00 -0.07 -0.04 -0.01 -0.07 -0.04 -0.01 7 1 0.37 0.04 -0.03 -0.37 0.01 0.03 0.37 -0.01 -0.02 8 1 0.10 0.21 0.00 -0.05 0.02 0.00 0.04 -0.02 0.00 9 1 -0.10 -0.21 0.00 0.05 -0.02 0.00 0.04 -0.02 0.00 10 1 -0.09 -0.27 0.05 0.07 0.31 -0.05 0.08 0.31 -0.07 11 1 -0.37 -0.04 -0.03 0.37 -0.01 0.03 0.37 -0.01 0.02 12 1 0.09 0.27 0.05 -0.07 -0.31 -0.05 0.08 0.31 0.07 13 1 -0.20 0.31 0.03 -0.23 0.28 0.03 0.23 -0.28 -0.02 14 1 0.15 0.24 -0.05 0.20 0.25 -0.05 -0.20 -0.25 0.07 15 1 -0.15 -0.24 -0.05 -0.20 -0.25 -0.05 -0.20 -0.25 -0.07 16 1 0.20 -0.31 0.03 0.23 -0.28 0.03 0.23 -0.28 0.02 31 32 33 A' A" A" Frequencies -- 1567.9082 1634.5440 3133.4227 Red. masses -- 1.9484 3.6044 1.0835 Frc consts -- 2.8221 5.6738 6.2680 IR Inten -- 0.1832 0.0000 7.2915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.01 -0.10 -0.11 0.02 0.00 -0.01 0.00 2 6 0.07 0.14 0.00 0.12 0.24 0.00 -0.05 0.02 0.01 3 6 -0.01 -0.10 0.01 -0.02 -0.15 -0.02 0.01 0.01 0.00 4 6 -0.01 -0.10 -0.01 0.02 0.15 -0.02 -0.01 -0.01 0.00 5 6 0.07 0.14 0.00 -0.12 -0.24 0.00 0.05 -0.02 0.01 6 6 -0.07 -0.07 0.01 0.10 0.11 0.02 0.00 0.01 0.00 7 1 0.25 -0.07 0.05 0.17 -0.10 0.01 -0.01 0.12 0.03 8 1 -0.12 -0.25 0.00 -0.15 -0.32 0.00 0.60 -0.29 -0.12 9 1 -0.12 -0.25 0.00 0.15 0.32 0.00 -0.60 0.29 -0.12 10 1 0.09 0.32 -0.09 -0.05 -0.30 0.02 -0.04 0.02 0.00 11 1 0.25 -0.07 -0.05 -0.17 0.10 0.01 0.01 -0.12 0.03 12 1 0.09 0.32 0.09 0.05 0.30 0.02 0.04 -0.02 0.00 13 1 -0.21 0.15 -0.05 -0.18 0.07 -0.01 -0.10 -0.07 0.03 14 1 0.19 0.27 -0.09 0.20 0.22 -0.02 0.04 -0.02 0.00 15 1 0.19 0.27 0.09 -0.20 -0.22 -0.02 -0.04 0.02 0.00 16 1 -0.21 0.15 0.05 0.18 -0.07 -0.01 0.10 0.07 0.03 34 35 36 A' A" A" Frequencies -- 3136.7657 3144.5376 3148.7005 Red. masses -- 1.0851 1.0583 1.0626 Frc consts -- 6.2908 6.1655 6.2068 IR Inten -- 31.4072 0.0007 10.4966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 0.00 2 6 -0.05 0.02 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 0.01 0.00 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 4 6 0.01 0.00 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 5 6 -0.05 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.00 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 0.00 7 1 -0.01 0.11 0.02 -0.03 0.31 0.06 0.02 -0.30 -0.06 8 1 0.61 -0.29 -0.12 0.00 0.00 0.00 0.13 -0.07 -0.03 9 1 0.61 -0.29 0.12 0.00 0.00 0.00 -0.13 0.07 -0.03 10 1 0.02 -0.01 0.00 -0.35 0.15 -0.01 0.36 -0.15 0.01 11 1 -0.01 0.11 -0.02 0.03 -0.31 0.06 -0.02 0.30 -0.06 12 1 0.02 -0.01 0.00 0.35 -0.15 -0.01 -0.36 0.15 0.01 13 1 -0.09 -0.06 0.02 0.26 0.17 -0.06 0.24 0.16 -0.06 14 1 0.02 -0.01 0.00 -0.34 0.19 0.01 -0.33 0.19 0.01 15 1 0.02 -0.01 0.00 0.34 -0.19 0.01 0.33 -0.19 0.01 16 1 -0.09 -0.06 -0.02 -0.26 -0.17 -0.06 -0.24 -0.16 -0.06 37 38 39 A' A' A" Frequencies -- 3152.8775 3158.6525 3228.0919 Red. masses -- 1.0553 1.0604 1.1168 Frc consts -- 6.1807 6.2336 6.8567 IR Inten -- 28.0464 4.3405 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.03 -0.02 0.00 -0.03 0.04 0.01 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 0.00 0.05 0.01 -0.01 4 6 0.00 0.03 0.01 0.00 0.03 0.00 -0.05 -0.01 -0.01 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.02 -0.01 -0.03 -0.02 0.00 0.03 -0.04 0.01 7 1 0.03 -0.33 -0.07 -0.03 0.33 0.06 0.02 -0.37 -0.07 8 1 0.00 0.00 0.00 -0.11 0.05 0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.11 0.05 -0.02 0.00 0.00 0.00 10 1 -0.33 0.14 -0.01 0.33 -0.14 0.01 -0.29 0.11 0.00 11 1 0.03 -0.33 0.07 -0.03 0.33 -0.06 -0.02 0.37 -0.07 12 1 -0.33 0.14 0.01 0.33 -0.14 -0.01 0.29 -0.11 0.00 13 1 -0.28 -0.19 0.07 -0.27 -0.18 0.06 -0.32 -0.22 0.08 14 1 0.32 -0.18 -0.01 0.31 -0.17 -0.01 -0.28 0.16 0.00 15 1 0.32 -0.18 0.01 0.31 -0.17 0.01 0.28 -0.16 0.00 16 1 -0.28 -0.19 -0.07 -0.27 -0.18 -0.06 0.32 0.22 0.08 40 41 42 A" A' A' Frequencies -- 3229.1781 3238.7507 3242.4197 Red. masses -- 1.1159 1.1150 1.1145 Frc consts -- 6.8557 6.8908 6.9034 IR Inten -- 0.9011 12.6215 43.8101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.01 -0.03 0.04 0.01 0.03 -0.04 -0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.05 -0.01 0.01 0.05 0.00 -0.01 0.05 0.00 -0.01 4 6 0.05 0.01 0.01 0.05 0.00 0.01 0.05 0.00 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.03 -0.04 0.01 -0.03 0.04 -0.01 0.03 -0.04 0.01 7 1 0.02 -0.38 -0.07 0.02 -0.35 -0.07 -0.02 0.35 0.07 8 1 0.09 -0.04 -0.02 0.00 0.00 0.00 -0.08 0.04 0.02 9 1 -0.09 0.04 -0.02 0.00 0.00 0.00 -0.08 0.04 -0.02 10 1 -0.30 0.12 0.00 0.32 -0.12 0.00 -0.32 0.13 -0.01 11 1 -0.02 0.38 -0.07 0.02 -0.35 0.07 -0.02 0.35 -0.07 12 1 0.30 -0.12 0.00 0.32 -0.12 0.00 -0.32 0.13 0.01 13 1 0.30 0.21 -0.07 -0.29 -0.21 0.07 -0.28 -0.20 0.07 14 1 0.26 -0.16 0.00 -0.30 0.17 0.00 -0.30 0.17 0.01 15 1 -0.26 0.16 0.00 -0.30 0.17 0.00 -0.30 0.17 -0.01 16 1 -0.30 -0.21 -0.07 -0.29 -0.21 -0.07 -0.28 -0.20 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.07541 510.14114 795.33851 X 0.00000 0.43543 0.90022 Y 0.00000 0.90022 -0.43543 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21329 0.16978 0.10890 Rotational constants (GHZ): 4.44435 3.53773 2.26915 1 imaginary frequencies ignored. Zero-point vibrational energy 368256.0 (Joules/Mol) 88.01529 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.12 370.79 481.80 543.57 572.02 (Kelvin) 583.37 626.31 1067.26 1098.10 1119.64 1188.04 1230.50 1371.56 1399.57 1411.94 1445.73 1451.00 1486.44 1491.67 1542.60 1546.26 1837.99 1843.79 1852.57 1867.03 2068.41 2083.02 2204.78 2224.11 2255.87 2351.74 4508.29 4513.10 4524.28 4530.27 4536.28 4544.59 4644.50 4646.06 4659.83 4665.11 Zero-point correction= 0.140261 (Hartree/Particle) Thermal correction to Energy= 0.146642 Thermal correction to Enthalpy= 0.147586 Thermal correction to Gibbs Free Energy= 0.110808 Sum of electronic and zero-point Energies= -234.418377 Sum of electronic and thermal Energies= -234.411997 Sum of electronic and thermal Enthalpies= -234.411053 Sum of electronic and thermal Free Energies= -234.447831 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.019 24.712 77.406 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.602 Vibrational 90.242 18.750 11.675 Vibration 1 0.613 1.920 2.895 Vibration 2 0.667 1.750 1.677 Vibration 3 0.716 1.606 1.236 Vibration 4 0.748 1.517 1.048 Vibration 5 0.764 1.475 0.972 Vibration 6 0.770 1.458 0.943 Vibration 7 0.796 1.393 0.841 Q Log10(Q) Ln(Q) Total Bot 0.107626D-50 -50.968081 -117.358344 Total V=0 0.352772D+14 13.547494 31.194258 Vib (Bot) 0.253426D-63 -63.596150 -146.435546 Vib (Bot) 1 0.152538D+01 0.183379 0.422247 Vib (Bot) 2 0.754526D+00 -0.122326 -0.281665 Vib (Bot) 3 0.556285D+00 -0.254703 -0.586475 Vib (Bot) 4 0.479312D+00 -0.319381 -0.735403 Vib (Bot) 5 0.449099D+00 -0.347658 -0.800511 Vib (Bot) 6 0.437819D+00 -0.358705 -0.825950 Vib (Bot) 7 0.398603D+00 -0.399460 -0.919790 Vib (V=0) 0.830664D+01 0.919426 2.117056 Vib (V=0) 1 0.210524D+01 0.323302 0.744430 Vib (V=0) 2 0.140516D+01 0.147725 0.340149 Vib (V=0) 3 0.124797D+01 0.096203 0.221515 Vib (V=0) 4 0.119263D+01 0.076507 0.176163 Vib (V=0) 5 0.117208D+01 0.068957 0.158779 Vib (V=0) 6 0.116459D+01 0.066175 0.152373 Vib (V=0) 7 0.113944D+01 0.056692 0.130537 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.145302D+06 5.162271 11.886568 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040547 -0.000069092 -0.000049548 2 6 0.000085538 -0.000011080 0.000101907 3 6 -0.000046987 0.000076840 -0.000025402 4 6 -0.000046987 0.000076840 0.000025402 5 6 0.000085538 -0.000011080 -0.000101907 6 6 -0.000040547 -0.000069092 0.000049548 7 1 0.000000301 -0.000004558 -0.000024636 8 1 -0.000008913 0.000004123 -0.000013887 9 1 -0.000008913 0.000004123 0.000013887 10 1 0.000007927 0.000011606 -0.000038482 11 1 0.000000301 -0.000004558 0.000024636 12 1 0.000007927 0.000011606 0.000038482 13 1 -0.000002168 0.000003243 -0.000042335 14 1 0.000004849 -0.000011082 0.000038137 15 1 0.000004849 -0.000011082 -0.000038137 16 1 -0.000002168 0.000003243 0.000042335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101907 RMS 0.000041562 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069424 RMS 0.000020942 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 --- -0.03569 0.00227 0.00740 0.00804 0.01296 Eigenvalues --- 0.01446 0.02334 0.02437 0.02921 0.03038 Eigenvalues --- 0.03671 0.03783 0.04007 0.04738 0.05163 Eigenvalues --- 0.05238 0.05361 0.05383 0.05503 0.05732 Eigenvalues --- 0.06399 0.06800 0.07334 0.10404 0.10664 Eigenvalues --- 0.11985 0.12912 0.17662 0.34684 0.34917 Eigenvalues --- 0.35582 0.35716 0.35890 0.36023 0.36028 Eigenvalues --- 0.36096 0.36157 0.36294 0.37745 0.43206 Eigenvalues --- 0.43581 0.51582 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D21 D41 1 0.57820 -0.57704 0.11746 -0.11746 0.11729 D6 D33 D18 D38 D5 1 -0.11729 0.11551 -0.11551 0.11501 -0.11501 Angle between quadratic step and forces= 55.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066362 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 9.76D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63052 -0.00006 0.00000 0.00001 0.00001 2.63052 R2 4.20257 0.00001 0.00000 -0.00216 -0.00216 4.20041 R3 2.05219 -0.00001 0.00000 0.00000 0.00000 2.05220 R4 2.05195 0.00001 0.00000 0.00007 0.00007 2.05202 R5 2.63058 -0.00007 0.00000 -0.00001 -0.00001 2.63057 R6 2.06050 0.00001 0.00000 0.00004 0.00004 2.06054 R7 4.20265 0.00001 0.00000 -0.00239 -0.00239 4.20026 R8 2.05220 -0.00001 0.00000 -0.00001 -0.00001 2.05219 R9 2.05197 0.00001 0.00000 0.00006 0.00006 2.05203 R10 2.63058 -0.00007 0.00000 -0.00001 -0.00001 2.63057 R11 2.05197 0.00001 0.00000 0.00006 0.00006 2.05203 R12 2.05220 -0.00001 0.00000 -0.00001 -0.00001 2.05219 R13 2.63052 -0.00006 0.00000 0.00001 0.00001 2.63052 R14 2.06050 0.00001 0.00000 0.00004 0.00004 2.06054 R15 2.05195 0.00001 0.00000 0.00007 0.00007 2.05202 R16 2.05219 -0.00001 0.00000 0.00000 0.00000 2.05220 A1 1.80166 0.00001 0.00000 0.00046 0.00046 1.80212 A2 2.09161 0.00000 0.00000 -0.00017 -0.00017 2.09144 A3 2.07730 0.00000 0.00000 -0.00003 -0.00003 2.07727 A4 1.77705 -0.00002 0.00000 -0.00045 -0.00045 1.77660 A5 1.57163 0.00002 0.00000 0.00096 0.00096 1.57259 A6 2.00131 0.00000 0.00000 -0.00027 -0.00027 2.00104 A7 2.13641 -0.00002 0.00000 -0.00025 -0.00025 2.13615 A8 2.04586 0.00000 0.00000 -0.00021 -0.00021 2.04565 A9 2.04581 0.00001 0.00000 -0.00014 -0.00014 2.04567 A10 1.80163 0.00001 0.00000 0.00051 0.00051 1.80214 A11 2.09154 0.00001 0.00000 -0.00007 -0.00007 2.09147 A12 2.07725 0.00000 0.00000 -0.00006 -0.00006 2.07720 A13 1.77738 -0.00004 0.00000 -0.00077 -0.00077 1.77661 A14 1.57163 0.00003 0.00000 0.00103 0.00103 1.57266 A15 2.00128 0.00000 0.00000 -0.00025 -0.00025 2.00103 A16 1.80163 0.00001 0.00000 0.00051 0.00051 1.80214 A17 1.57163 0.00003 0.00000 0.00103 0.00103 1.57266 A18 1.77738 -0.00004 0.00000 -0.00077 -0.00077 1.77661 A19 2.07725 0.00000 0.00000 -0.00006 -0.00006 2.07720 A20 2.09154 0.00001 0.00000 -0.00007 -0.00007 2.09147 A21 2.00128 0.00000 0.00000 -0.00025 -0.00025 2.00103 A22 2.13641 -0.00002 0.00000 -0.00025 -0.00025 2.13615 A23 2.04581 0.00001 0.00000 -0.00014 -0.00014 2.04567 A24 2.04586 0.00000 0.00000 -0.00021 -0.00021 2.04565 A25 1.80166 0.00001 0.00000 0.00046 0.00046 1.80212 A26 1.57163 0.00002 0.00000 0.00096 0.00096 1.57259 A27 1.77705 -0.00002 0.00000 -0.00045 -0.00045 1.77660 A28 2.07730 0.00000 0.00000 -0.00003 -0.00003 2.07727 A29 2.09161 0.00000 0.00000 -0.00017 -0.00017 2.09144 A30 2.00131 0.00000 0.00000 -0.00027 -0.00027 2.00104 D1 1.12897 -0.00001 0.00000 -0.00090 -0.00090 1.12807 D2 -1.65200 0.00002 0.00000 0.00103 0.00103 -1.65097 D3 3.08672 -0.00003 0.00000 -0.00122 -0.00122 3.08550 D4 0.30575 0.00000 0.00000 0.00071 0.00071 0.30646 D5 -0.57359 -0.00004 0.00000 -0.00229 -0.00229 -0.57588 D6 2.92862 -0.00001 0.00000 -0.00036 -0.00036 2.92826 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09271 -0.00001 0.00000 -0.00029 -0.00029 -2.09300 D9 2.17900 0.00000 0.00000 -0.00019 -0.00019 2.17881 D10 -2.17900 0.00000 0.00000 0.00019 0.00019 -2.17881 D11 2.01148 0.00000 0.00000 -0.00010 -0.00010 2.01137 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09271 0.00001 0.00000 0.00029 0.00029 2.09300 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01148 0.00000 0.00000 0.00010 0.00010 -2.01137 D16 -1.12896 0.00000 0.00000 0.00087 0.00087 -1.12809 D17 -3.08707 0.00004 0.00000 0.00151 0.00151 -3.08557 D18 0.57357 0.00004 0.00000 0.00237 0.00237 0.57594 D19 1.65202 -0.00003 0.00000 -0.00107 -0.00107 1.65096 D20 -0.30609 0.00001 0.00000 -0.00043 -0.00043 -0.30652 D21 -2.92863 0.00001 0.00000 0.00043 0.00043 -2.92820 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09266 0.00000 0.00000 0.00029 0.00029 2.09295 D24 -2.17905 0.00000 0.00000 0.00020 0.00020 -2.17886 D25 2.17905 0.00000 0.00000 -0.00020 -0.00020 2.17886 D26 -2.01147 0.00000 0.00000 0.00009 0.00009 -2.01138 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09266 0.00000 0.00000 -0.00029 -0.00029 -2.09295 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01147 0.00000 0.00000 -0.00009 -0.00009 2.01138 D31 1.12896 0.00000 0.00000 -0.00087 -0.00087 1.12809 D32 -1.65202 0.00003 0.00000 0.00107 0.00107 -1.65096 D33 -0.57357 -0.00004 0.00000 -0.00237 -0.00237 -0.57594 D34 2.92863 -0.00001 0.00000 -0.00043 -0.00043 2.92820 D35 3.08707 -0.00004 0.00000 -0.00151 -0.00151 3.08557 D36 0.30609 -0.00001 0.00000 0.00043 0.00043 0.30652 D37 -1.12897 0.00001 0.00000 0.00090 0.00090 -1.12807 D38 0.57359 0.00004 0.00000 0.00229 0.00229 0.57588 D39 -3.08672 0.00003 0.00000 0.00122 0.00122 -3.08550 D40 1.65200 -0.00002 0.00000 -0.00103 -0.00103 1.65097 D41 -2.92862 0.00001 0.00000 0.00036 0.00036 -2.92826 D42 -0.30575 0.00000 0.00000 -0.00071 -0.00071 -0.30646 Item Value Threshold Converged? 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