Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5336. 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-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst3 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99809 0.22506 -0.13505 C -1.8811 -0.44559 0.14926 C -0.55939 0.17854 0.50438 C 0.55939 -0.17854 -0.50438 C 1.8811 0.44559 -0.14926 C 2.99809 -0.22506 0.13505 H -3.92341 -0.28391 -0.39187 H -1.89644 -1.53687 0.11672 H 1.89644 1.53687 -0.11672 H 3.03131 -1.31292 0.1175 H 3.92341 0.28391 0.39187 H -3.03131 1.31292 -0.1175 H -0.24354 -0.16075 1.50163 H -0.66822 1.26953 0.56291 H 0.66822 -1.26953 -0.56291 H 0.24354 0.16075 -1.50163 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.37052 2.25598 0.39938 C -1.96921 1.05348 0. C -1.45065 -0.17245 0.43829 C -0.04004 -0.30684 -1.2446 C -0.5586 0.91909 -1.68289 C 0.04008 2.12159 -1.28352 H -1.76946 3.18996 0.06256 H -2.82518 1.07144 -0.64178 H -1.41457 0.93705 -2.32467 H 0.89613 2.10575 -0.64177 H -0.35885 3.05556 -1.62033 H -0.51448 2.24014 1.04112 H -1.91062 -1.08841 0.13113 H -0.59474 -0.19253 1.08011 H 0.81586 -0.32692 -0.60278 H -0.50001 -1.2228 -1.55177 Add virtual bond connecting atoms C4 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C5 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H9 and H8 Dist= 4.16D+00. Add virtual bond connecting atoms H10 and H12 Dist= 4.16D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54131 -0.1447 -0.53407 C 1.84165 0.5543 -0.24585 C 3.00902 -0.05103 -0.02428 C -3.00902 0.05103 0.02428 C -1.84165 -0.5543 0.24585 C -0.54131 0.1447 0.53407 H 0.15406 0.17784 -1.51152 H 1.79557 1.64455 -0.20847 H -1.79557 -1.64455 0.20847 H -0.70979 1.22741 0.60394 H -0.15406 -0.17784 1.51152 H 0.70979 -1.22741 -0.60394 H 3.91565 0.51022 0.18608 H 3.10412 -1.13509 -0.04922 H -3.10412 1.13509 0.04922 H -3.91565 -0.51022 -0.18608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5042 1.3335 1.4014 estimate D2E/DX2 ! ! R2 R(1,6) 1.5481 6.0191 2.2 estimate D2E/DX2 ! ! R3 R(1,7) 1.0997 1.0868 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.098 1.0885 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3335 1.5042 1.4014 estimate D2E/DX2 ! ! R6 R(2,5) 3.8778 3.8778 2.2 estimate D2E/DX2 ! ! R7 R(2,8) 1.0919 1.0919 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 6.0191 1.5481 2.2 estimate D2E/DX2 ! ! R9 R(3,13) 1.0868 1.0997 1.07 estimate D2E/DX2 ! ! R10 R(3,14) 1.0885 1.098 1.07 estimate D2E/DX2 ! ! R11 R(4,5) 1.3335 1.5042 1.4014 estimate D2E/DX2 ! ! R12 R(4,15) 1.0885 1.098 1.07 estimate D2E/DX2 ! ! R13 R(4,16) 1.0868 1.0997 1.07 estimate D2E/DX2 ! ! R14 R(5,6) 1.5042 1.3335 1.4014 estimate D2E/DX2 ! ! R15 R(5,9) 1.0919 1.0919 1.07 estimate D2E/DX2 ! ! R16 R(6,10) 1.098 1.0885 1.07 estimate D2E/DX2 ! ! R17 R(6,11) 1.0997 1.0868 1.07 estimate D2E/DX2 ! ! R18 R(8,9) 4.8876 4.8876 2.2 estimate D2E/DX2 ! ! R19 R(10,12) 3.0823 6.611 2.2 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.6721 28.1631 90.2006 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.7814 121.8701 120.0 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.7419 121.6516 120.0 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.1899 145.459 92.9571 estimate D2E/DX2 ! ! A5 A(6,1,12) 109.6059 95.9939 86.8421 estimate D2E/DX2 ! ! A6 A(7,1,12) 106.66 116.4778 120.0 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.2867 125.2867 120.2269 estimate D2E/DX2 ! ! A8 A(1,2,5) 21.6157 132.8948 89.7994 estimate D2E/DX2 ! ! A9 A(1,2,8) 115.7272 118.9815 119.8865 estimate D2E/DX2 ! ! A10 A(3,2,5) 132.8948 21.6157 87.0506 estimate D2E/DX2 ! ! A11 A(3,2,8) 118.9815 115.7272 119.8865 estimate D2E/DX2 ! ! A12 A(5,2,8) 103.9472 103.9472 93.1611 estimate D2E/DX2 ! ! A13 A(2,3,4) 28.1631 112.6721 92.9494 estimate D2E/DX2 ! ! A14 A(2,3,13) 121.8701 109.7814 120.0 estimate D2E/DX2 ! ! A15 A(2,3,14) 121.6516 109.7419 120.0 estimate D2E/DX2 ! ! A16 A(4,3,13) 145.459 108.1899 90.2145 estimate D2E/DX2 ! ! A17 A(4,3,14) 95.9939 109.6059 86.8358 estimate D2E/DX2 ! ! A18 A(13,3,14) 116.4778 106.66 120.0 estimate D2E/DX2 ! ! A19 A(3,4,5) 28.1631 112.6721 87.0506 estimate D2E/DX2 ! ! A20 A(3,4,15) 95.9939 109.6059 93.1642 estimate D2E/DX2 ! ! A21 A(3,4,16) 145.459 108.1899 89.7855 estimate D2E/DX2 ! ! A22 A(5,4,15) 121.6516 109.7419 120.0 estimate D2E/DX2 ! ! A23 A(5,4,16) 121.8701 109.7814 120.0 estimate D2E/DX2 ! ! A24 A(15,4,16) 116.4778 106.66 120.0 estimate D2E/DX2 ! ! A25 A(2,5,4) 132.8948 21.6157 92.9494 estimate D2E/DX2 ! ! A26 A(2,5,6) 21.6157 132.8948 90.2006 estimate D2E/DX2 ! ! A27 A(2,5,9) 103.9472 103.9472 86.8389 estimate D2E/DX2 ! ! A28 A(4,5,6) 125.2867 125.2867 120.2269 estimate D2E/DX2 ! ! A29 A(4,5,9) 118.9815 115.7272 119.8865 estimate D2E/DX2 ! ! A30 A(6,5,9) 115.7272 118.9815 119.8865 estimate D2E/DX2 ! ! A31 A(1,6,5) 112.6721 28.1631 89.7994 estimate D2E/DX2 ! ! A32 A(1,6,10) 109.6059 95.9939 93.1579 estimate D2E/DX2 ! ! A33 A(1,6,11) 108.1899 145.459 87.0429 estimate D2E/DX2 ! ! A34 A(5,6,10) 109.7419 121.6516 120.0 estimate D2E/DX2 ! ! A35 A(5,6,11) 109.7814 121.8701 120.0 estimate D2E/DX2 ! ! A36 A(10,6,11) 106.66 116.4778 120.0 estimate D2E/DX2 ! ! A37 A(2,8,9) 50.3552 50.3552 86.8389 estimate D2E/DX2 ! ! A38 A(5,9,8) 50.3552 50.3552 93.1611 estimate D2E/DX2 ! ! A39 A(6,10,12) 28.2393 64.889 86.8421 estimate D2E/DX2 ! ! A40 A(1,12,10) 28.2393 64.889 93.1579 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 118.5282 26.2177 86.4689 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D3 D(6,1,2,8) -60.6754 -152.9621 -93.5311 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -120.8235 179.5641 180.0 estimate D2E/DX2 ! ! D5 D(7,1,2,5) 120.6483 153.3464 93.5311 estimate D2E/DX2 ! ! D6 D(7,1,2,8) 59.9729 0.3843 0.0 estimate D2E/DX2 ! ! D7 D(12,1,2,3) -3.9022 -0.714 0.0 estimate D2E/DX2 ! ! D8 D(12,1,2,5) -122.4303 -26.9316 -86.4689 estimate D2E/DX2 ! ! D9 D(12,1,2,8) 176.8943 -179.8937 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 180.0 180.0 0.0 estimate D2E/DX2 ! ! D11 D(2,1,6,10) 57.4932 22.8099 -120.0377 estimate D2E/DX2 ! ! D12 D(2,1,6,11) -58.4441 -137.7856 120.0563 estimate D2E/DX2 ! ! D13 D(7,1,6,5) 58.4441 137.7856 -120.0563 estimate D2E/DX2 ! ! D14 D(7,1,6,10) -64.0627 -19.4045 119.906 estimate D2E/DX2 ! ! D15 D(7,1,6,11) 180.0 180.0 0.0 estimate D2E/DX2 ! ! D16 D(12,1,6,5) -57.4932 -22.8099 120.0377 estimate D2E/DX2 ! ! D17 D(12,1,6,10) 180.0 180.0 0.0 estimate D2E/DX2 ! ! D18 D(12,1,6,11) 64.0627 19.4045 -119.906 estimate D2E/DX2 ! ! D19 D(2,1,12,10) 124.2333 12.4125 88.4066 estimate D2E/DX2 ! ! D20 D(6,1,12,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D21 D(7,1,12,10) -116.9038 -167.8513 -91.5934 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -26.2177 -118.5282 -88.0472 estimate D2E/DX2 ! ! D23 D(1,2,3,13) -179.5641 120.8235 180.0 estimate D2E/DX2 ! ! D24 D(1,2,3,14) 0.714 3.9022 0.0 estimate D2E/DX2 ! ! D25 D(5,2,3,4) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D26 D(5,2,3,13) -153.3464 -120.6483 -91.9528 estimate D2E/DX2 ! ! D27 D(5,2,3,14) 26.9316 122.4303 88.0472 estimate D2E/DX2 ! ! D28 D(8,2,3,4) 152.9621 60.6754 91.9528 estimate D2E/DX2 ! ! D29 D(8,2,3,13) -0.3843 -59.9729 0.0 estimate D2E/DX2 ! ! D30 D(8,2,3,14) 179.8937 -176.8943 180.0 estimate D2E/DX2 ! ! D31 D(1,2,5,4) -101.785 -101.785 120.2834 estimate D2E/DX2 ! ! D32 D(1,2,5,6) 180.0 180.0 0.0 estimate D2E/DX2 ! ! D33 D(1,2,5,9) 54.0268 24.1882 -119.9241 estimate D2E/DX2 ! ! D34 D(3,2,5,4) 180.0 180.0 0.0 estimate D2E/DX2 ! ! D35 D(3,2,5,6) 101.785 101.785 -120.2834 estimate D2E/DX2 ! ! D36 D(3,2,5,9) -24.1882 -54.0268 119.7925 estimate D2E/DX2 ! ! D37 D(8,2,5,4) 24.1882 54.0268 -119.7925 estimate D2E/DX2 ! ! D38 D(8,2,5,6) -54.0268 -24.1882 119.9241 estimate D2E/DX2 ! ! D39 D(8,2,5,9) 180.0 180.0 0.0 estimate D2E/DX2 ! ! D40 D(1,2,8,9) 19.3253 159.9315 91.5871 estimate D2E/DX2 ! ! D41 D(3,2,8,9) -159.9315 -19.3253 -88.4129 estimate D2E/DX2 ! ! D42 D(5,2,8,9) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D43 D(2,3,4,5) 180.0 180.0 0.0 estimate D2E/DX2 ! ! D44 D(2,3,4,15) -22.8099 -57.4932 119.9061 estimate D2E/DX2 ! ! D45 D(2,3,4,16) 137.7856 58.4441 -120.0569 estimate D2E/DX2 ! ! D46 D(13,3,4,5) -137.7856 -58.4441 120.0569 estimate D2E/DX2 ! ! D47 D(13,3,4,15) 19.4045 64.0627 -120.0371 estimate D2E/DX2 ! ! D48 D(13,3,4,16) 180.0 180.0 0.0 estimate D2E/DX2 ! ! D49 D(14,3,4,5) 22.8099 57.4932 -119.9061 estimate D2E/DX2 ! ! D50 D(14,3,4,15) 180.0 180.0 0.0 estimate D2E/DX2 ! ! D51 D(14,3,4,16) -19.4045 -64.0627 120.0371 estimate D2E/DX2 ! ! D52 D(3,4,5,2) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D53 D(3,4,5,6) 26.2177 118.5282 91.9528 estimate D2E/DX2 ! ! D54 D(3,4,5,9) -152.9621 -60.6754 -88.0472 estimate D2E/DX2 ! ! D55 D(15,4,5,2) -26.9316 -122.4303 -91.9528 estimate D2E/DX2 ! ! D56 D(15,4,5,6) -0.714 -3.9022 0.0 estimate D2E/DX2 ! ! D57 D(15,4,5,9) -179.8937 176.8943 180.0 estimate D2E/DX2 ! ! D58 D(16,4,5,2) 153.3464 120.6483 88.0472 estimate D2E/DX2 ! ! D59 D(16,4,5,6) 179.5641 -120.8235 -180.0 estimate D2E/DX2 ! ! D60 D(16,4,5,9) 0.3843 59.9729 0.0 estimate D2E/DX2 ! ! D61 D(2,5,6,1) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D62 D(2,5,6,10) 122.4303 26.9316 93.5311 estimate D2E/DX2 ! ! D63 D(2,5,6,11) -120.6483 -153.3464 -86.4689 estimate D2E/DX2 ! ! D64 D(4,5,6,1) -118.5282 -26.2177 -93.5311 estimate D2E/DX2 ! ! D65 D(4,5,6,10) 3.9022 0.714 0.0 estimate D2E/DX2 ! ! D66 D(4,5,6,11) 120.8235 -179.5641 180.0 estimate D2E/DX2 ! ! D67 D(9,5,6,1) 60.6754 152.9621 86.4689 estimate D2E/DX2 ! ! D68 D(9,5,6,10) -176.8943 179.8937 180.0 estimate D2E/DX2 ! ! D69 D(9,5,6,11) -59.9729 -0.3843 0.0 estimate D2E/DX2 ! ! D70 D(2,5,9,8) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D71 D(4,5,9,8) 159.9315 19.3253 91.5871 estimate D2E/DX2 ! ! D72 D(6,5,9,8) -19.3253 -159.9315 -88.4129 estimate D2E/DX2 ! ! D73 D(1,6,10,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D74 D(5,6,10,12) -124.2333 -12.4125 -91.5934 estimate D2E/DX2 ! ! D75 D(11,6,10,12) 116.9038 167.8513 88.4066 estimate D2E/DX2 ! ! D76 D(2,8,9,5) 180.0 180.0 0.0 estimate D2E/DX2 ! ! D77 D(6,10,12,1) 180.0 180.0 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541307 -0.144700 -0.534075 2 6 0 1.841655 0.554301 -0.245848 3 6 0 3.009023 -0.051029 -0.024276 4 6 0 -3.009023 0.051029 0.024276 5 6 0 -1.841655 -0.554301 0.245848 6 6 0 -0.541307 0.144700 0.534075 7 1 0 0.154058 0.177836 -1.511519 8 1 0 1.795567 1.644554 -0.208472 9 1 0 -1.795567 -1.644554 0.208472 10 1 0 -0.709791 1.227411 0.603942 11 1 0 -0.154058 -0.177836 1.511519 12 1 0 0.709791 -1.227411 -0.603942 13 1 0 3.915653 0.510223 0.186084 14 1 0 3.104122 -1.135087 -0.049223 15 1 0 -3.104122 1.135087 0.049223 16 1 0 -3.915653 -0.510223 -0.186084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504189 0.000000 3 C 2.521565 1.333517 0.000000 4 C 3.599292 4.884191 6.019107 0.000000 5 C 2.540582 3.877826 4.884191 1.333517 0.000000 6 C 1.548143 2.540582 3.599292 2.521565 1.504189 7 H 1.099721 2.142809 3.227242 3.518498 2.758121 8 H 2.209212 1.091866 2.093181 5.067305 4.274430 9 H 2.874355 4.274430 5.067305 2.093181 1.091866 10 H 2.177847 2.772200 3.982291 2.646952 2.140992 11 H 2.160806 2.758121 3.518498 3.227242 2.142809 12 H 1.097967 2.140992 2.646952 3.982291 2.772200 13 H 3.511946 2.118957 1.086846 6.941770 5.855201 14 H 2.789976 2.118140 1.088507 6.227584 4.988495 15 H 3.907331 4.988495 6.227584 1.088507 2.118140 16 H 4.485443 5.855201 6.941770 1.086846 2.118957 6 7 8 9 10 6 C 0.000000 7 H 2.160806 0.000000 8 H 2.874355 2.558075 0.000000 9 H 2.209212 3.174982 4.887568 0.000000 10 H 1.097967 2.514561 2.666616 3.095722 0.000000 11 H 1.099721 3.059443 3.174982 2.558075 1.762741 12 H 2.177847 1.762741 3.095722 2.666616 3.082264 13 H 4.485443 4.140281 2.436626 6.104228 4.699329 14 H 3.907331 3.544707 3.076375 4.932840 4.533647 15 H 2.789976 3.737376 4.932840 3.076375 2.459483 16 H 3.511946 4.335061 6.104228 2.436626 3.731094 11 12 13 14 15 11 H 0.000000 12 H 2.514561 0.000000 13 H 4.335061 3.731094 0.000000 14 H 3.737376 2.459483 1.849594 0.000000 15 H 3.544707 4.533647 7.048859 6.611026 0.000000 16 H 4.140281 4.699329 7.906274 7.048859 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541307 -0.144700 -0.534075 2 6 0 1.841655 0.554301 -0.245848 3 6 0 3.009023 -0.051029 -0.024276 4 6 0 -3.009023 0.051029 0.024276 5 6 0 -1.841655 -0.554301 0.245848 6 6 0 -0.541307 0.144700 0.534075 7 1 0 0.154058 0.177836 -1.511519 8 1 0 1.795567 1.644554 -0.208472 9 1 0 -1.795567 -1.644554 0.208472 10 1 0 -0.709791 1.227411 0.603942 11 1 0 -0.154058 -0.177836 1.511519 12 1 0 0.709791 -1.227411 -0.603942 13 1 0 3.915653 0.510223 0.186084 14 1 0 3.104122 -1.135087 -0.049223 15 1 0 -3.104122 1.135087 0.049223 16 1 0 -3.915653 -0.510223 -0.186084 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706414 1.3349200 1.3145441 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4886342845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.62D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690240946 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17815 -11.17795 -11.17249 -11.17227 -11.16451 Alpha occ. eigenvalues -- -11.16451 -1.09650 -1.04904 -0.97257 -0.86455 Alpha occ. eigenvalues -- -0.75862 -0.74913 -0.65318 -0.63453 -0.61037 Alpha occ. eigenvalues -- -0.56325 -0.56227 -0.52749 -0.49479 -0.47790 Alpha occ. eigenvalues -- -0.46616 -0.36867 -0.35086 Alpha virt. eigenvalues -- 0.17999 0.18955 0.28107 0.28150 0.29987 Alpha virt. eigenvalues -- 0.31887 0.32839 0.33613 0.36940 0.37012 Alpha virt. eigenvalues -- 0.37218 0.38893 0.44182 0.51461 0.52520 Alpha virt. eigenvalues -- 0.59915 0.60082 0.86534 0.90420 0.92993 Alpha virt. eigenvalues -- 0.95155 0.98858 1.00248 1.01307 1.01998 Alpha virt. eigenvalues -- 1.09373 1.10354 1.11016 1.11367 1.12536 Alpha virt. eigenvalues -- 1.18548 1.21130 1.26750 1.29541 1.31878 Alpha virt. eigenvalues -- 1.35289 1.35546 1.37878 1.38293 1.41237 Alpha virt. eigenvalues -- 1.41629 1.44690 1.61613 1.65913 1.71084 Alpha virt. eigenvalues -- 1.75443 1.80538 1.97489 2.13825 2.21520 Alpha virt. eigenvalues -- 2.53068 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.461416 0.270560 -0.076462 0.000904 -0.078485 0.231706 2 C 0.270560 5.264073 0.544979 -0.000048 0.004097 -0.078485 3 C -0.076462 0.544979 5.195870 0.000000 -0.000048 0.000904 4 C 0.000904 -0.000048 0.000000 5.195870 0.544979 -0.076462 5 C -0.078485 0.004097 -0.000048 0.544979 5.264073 0.270560 6 C 0.231706 -0.078485 0.000904 -0.076462 0.270560 5.461416 7 H 0.381544 -0.046216 0.000588 0.000727 0.001033 -0.049701 8 H -0.040468 0.395723 -0.040192 0.000002 -0.000029 -0.000190 9 H -0.000190 -0.000029 0.000002 -0.040192 0.395723 -0.040468 10 H -0.043099 -0.000049 0.000149 0.001548 -0.049900 0.390793 11 H -0.049701 0.001033 0.000727 0.000588 -0.046216 0.381544 12 H 0.390793 -0.049900 0.001548 0.000149 -0.000049 -0.043099 13 H 0.002418 -0.049243 0.393484 0.000000 0.000000 -0.000062 14 H -0.001418 -0.053512 0.396747 0.000000 0.000000 0.000033 15 H 0.000033 0.000000 0.000000 0.396747 -0.053512 -0.001418 16 H -0.000062 0.000000 0.000000 0.393484 -0.049243 0.002418 7 8 9 10 11 12 1 C 0.381544 -0.040468 -0.000190 -0.043099 -0.049701 0.390793 2 C -0.046216 0.395723 -0.000029 -0.000049 0.001033 -0.049900 3 C 0.000588 -0.040192 0.000002 0.000149 0.000727 0.001548 4 C 0.000727 0.000002 -0.040192 0.001548 0.000588 0.000149 5 C 0.001033 -0.000029 0.395723 -0.049900 -0.046216 -0.000049 6 C -0.049701 -0.000190 -0.040468 0.390793 0.381544 -0.043099 7 H 0.506348 -0.000449 0.000205 -0.001197 0.003370 -0.023161 8 H -0.000449 0.463283 0.000000 0.001497 0.000205 0.002214 9 H 0.000205 0.000000 0.463283 0.002214 -0.000449 0.001497 10 H -0.001197 0.001497 0.002214 0.503182 -0.023161 0.002746 11 H 0.003370 0.000205 -0.000449 -0.023161 0.506348 -0.001197 12 H -0.023161 0.002214 0.001497 0.002746 -0.001197 0.503182 13 H -0.000056 -0.001905 0.000000 0.000000 -0.000008 0.000059 14 H 0.000053 0.002168 0.000000 0.000003 0.000044 0.002272 15 H 0.000044 0.000000 0.002168 0.002272 0.000053 0.000003 16 H -0.000008 0.000000 -0.001905 0.000059 -0.000056 0.000000 13 14 15 16 1 C 0.002418 -0.001418 0.000033 -0.000062 2 C -0.049243 -0.053512 0.000000 0.000000 3 C 0.393484 0.396747 0.000000 0.000000 4 C 0.000000 0.000000 0.396747 0.393484 5 C 0.000000 0.000000 -0.053512 -0.049243 6 C -0.000062 0.000033 -0.001418 0.002418 7 H -0.000056 0.000053 0.000044 -0.000008 8 H -0.001905 0.002168 0.000000 0.000000 9 H 0.000000 0.000000 0.002168 -0.001905 10 H 0.000000 0.000003 0.002272 0.000059 11 H -0.000008 0.000044 0.000053 -0.000056 12 H 0.000059 0.002272 0.000003 0.000000 13 H 0.466946 -0.021279 0.000000 0.000000 14 H -0.021279 0.471725 0.000000 0.000000 15 H 0.000000 0.000000 0.471725 -0.021279 16 H 0.000000 0.000000 -0.021279 0.466946 Mulliken charges: 1 1 C -0.449491 2 C -0.202984 3 C -0.418296 4 C -0.418296 5 C -0.202984 6 C -0.449491 7 H 0.226878 8 H 0.218142 9 H 0.218142 10 H 0.212942 11 H 0.226878 12 H 0.212942 13 H 0.209644 14 H 0.203164 15 H 0.203164 16 H 0.209644 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009671 2 C 0.015158 3 C -0.005487 4 C -0.005487 5 C 0.015158 6 C -0.009671 Electronic spatial extent (au): = 928.2530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6320 YY= -36.3462 ZZ= -42.5259 XY= -0.2206 XZ= 1.3456 YZ= 0.0662 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5360 YY= 2.8219 ZZ= -3.3578 XY= -0.2206 XZ= 1.3456 YZ= 0.0662 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1029.0086 YYYY= -97.6556 ZZZZ= -89.0775 XXXY= -21.4258 XXXZ= 54.4431 YYYX= -27.3944 YYYZ= 0.8966 ZZZX= 32.0498 ZZZY= -0.4732 XXYY= -186.6033 XXZZ= -226.8695 YYZZ= -34.7430 XXYZ= 4.0941 YYXZ= 9.1505 ZZXY= -10.9949 N-N= 2.114886342845D+02 E-N=-9.608835012268D+02 KE= 2.309853149480D+02 Symmetry AG KE= 1.170179882403D+02 Symmetry AU KE= 1.139673267077D+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 -0.003781018 -0.009742031 -0.013328810 2 6 0.020153623 0.002996578 0.006418826 3 6 -0.011562739 0.004182867 -0.002344774 4 6 0.011562739 -0.004182867 0.002344774 5 6 -0.020153623 -0.002996578 -0.006418826 6 6 0.003781018 0.009742031 0.013328810 7 1 0.003308839 -0.001683945 0.007959260 8 1 0.000171649 -0.010391478 -0.000649722 9 1 -0.000171649 0.010391478 0.000649722 10 1 0.001508257 -0.008259088 -0.001527760 11 1 -0.003308839 0.001683945 -0.007959260 12 1 -0.001508257 0.008259088 0.001527760 13 1 -0.008693608 -0.004983718 -0.002055516 14 1 -0.000892347 0.010098263 0.000321884 15 1 0.000892347 -0.010098263 -0.000321884 16 1 0.008693608 0.004983718 0.002055516 ------------------------------------------------------------------- Cartesian Forces: Max 0.020153623 RMS 0.007543781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014000225 RMS 0.003307367 Search for a saddle point. Step number 1 out of a maximum of 100 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 --- 0.00399 0.00595 0.01006 0.01084 0.01261 Eigenvalues --- 0.01312 0.01628 0.01672 0.02033 0.02341 Eigenvalues --- 0.02484 0.03178 0.03563 0.05096 0.05359 Eigenvalues --- 0.06279 0.06744 0.07959 0.08045 0.09702 Eigenvalues --- 0.12159 0.13472 0.13768 0.14903 0.15507 Eigenvalues --- 0.15698 0.15752 0.18676 0.22909 0.27033 Eigenvalues --- 0.29989 0.31942 0.33713 0.33713 0.33908 Eigenvalues --- 0.34598 0.34985 0.34986 0.35179 0.35180 Eigenvalues --- 0.39943 0.586831000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D32 D38 D35 D76 D45 1 0.26826 0.26048 0.25829 0.21767 0.21750 D51 D44 D43 D77 D50 1 0.20028 0.19838 0.19704 0.19582 0.18116 QST in optimization variable space. Eigenvectors 1 and 15 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.02613 0.02613 -0.00045 0.05359 2 R2 -0.32329 0.32329 0.00000 0.00595 3 R3 -0.00273 0.00273 0.00019 0.01006 4 R4 -0.04981 0.04981 0.00007 0.01084 5 R5 0.01364 -0.01364 0.00003 0.01261 6 R6 -0.21059 0.21059 0.00002 0.01312 7 R7 -0.03128 0.03128 0.00057 0.01628 8 R8 -0.12480 0.12480 -0.00026 0.01672 9 R9 -0.00327 0.00327 -0.00093 0.02033 10 R10 -0.00319 0.00319 0.00045 0.02341 11 R11 0.01364 -0.01364 0.00004 0.02484 12 R12 -0.00319 0.00319 0.00054 0.03178 13 R13 -0.00327 0.00327 -0.00014 0.03563 14 R14 -0.02613 0.02613 -0.00076 0.05096 15 R15 -0.03128 0.03128 0.00009 0.00399 16 R16 -0.04981 0.04981 -0.00005 0.06279 17 R17 -0.00273 0.00273 -0.00101 0.06744 18 R18 -0.31047 0.31047 -0.00021 0.07959 19 R19 -0.37385 0.37385 -0.00084 0.08045 20 A1 0.04022 -0.04022 -0.00001 0.09702 21 A2 0.13993 -0.13993 -0.00115 0.12159 22 A3 0.02931 -0.02931 0.00002 0.13472 23 A4 -0.10568 0.10568 0.00064 0.13768 24 A5 -0.02316 0.02316 -0.00015 0.14903 25 A6 -0.08934 0.08934 -0.00074 0.15507 26 A7 0.02997 -0.02997 0.00016 0.15698 27 A8 -0.04722 0.04722 -0.00024 0.15752 28 A9 -0.06525 0.06525 0.00003 0.18676 29 A10 0.02233 -0.02233 0.00361 0.22909 30 A11 0.03562 -0.03562 0.00402 0.27033 31 A12 -0.02947 0.02947 -0.00626 0.29989 32 A13 -0.02121 0.02121 0.00000 0.31942 33 A14 -0.05289 0.05289 -0.00618 0.33713 34 A15 -0.01002 0.01002 0.00000 0.33713 35 A16 -0.04456 0.04456 0.00000 0.33908 36 A17 0.01228 -0.01228 0.00000 0.34598 37 A18 0.06261 -0.06261 -0.00719 0.34985 38 A19 -0.01887 0.01887 0.00000 0.34986 39 A20 0.02498 -0.02498 -0.00720 0.35179 40 A21 -0.04357 0.04357 0.00000 0.35180 41 A22 0.03180 -0.03180 -0.01246 0.39943 42 A23 -0.05362 0.05362 0.00000 0.58683 43 A24 0.02207 -0.02207 0.000001000.00000 44 A25 0.01999 -0.01999 0.000001000.00000 45 A26 -0.02765 0.02765 0.000001000.00000 46 A27 -0.02139 0.02139 0.000001000.00000 47 A28 -0.02601 0.02601 0.000001000.00000 48 A29 0.02122 -0.02122 0.000001000.00000 49 A30 0.00472 -0.00472 0.000001000.00000 50 A31 0.02065 -0.02065 0.000001000.00000 51 A32 -0.02413 0.02413 0.000001000.00000 52 A33 -0.07810 0.07810 0.000001000.00000 53 A34 0.11366 -0.11366 0.000001000.00000 54 A35 0.04439 -0.04439 0.000001000.00000 55 A36 -0.08522 0.08522 0.000001000.00000 56 A37 0.01755 -0.01755 0.000001000.00000 57 A38 0.00947 -0.00947 0.000001000.00000 58 A39 -0.01987 0.01987 0.000001000.00000 59 A40 -0.02084 0.02084 0.000001000.00000 60 D1 0.04728 -0.04728 0.000001000.00000 61 D2 0.03315 -0.03315 0.000001000.00000 62 D3 0.01850 -0.01850 0.000001000.00000 63 D4 0.03741 -0.03741 0.000001000.00000 64 D5 0.02328 -0.02328 0.000001000.00000 65 D6 0.00863 -0.00863 0.000001000.00000 66 D7 0.02807 -0.02807 0.000001000.00000 67 D8 0.01394 -0.01394 0.000001000.00000 68 D9 -0.00071 0.00071 0.000001000.00000 69 D10 0.03412 -0.03412 0.000001000.00000 70 D11 -0.10860 0.10860 0.000001000.00000 71 D12 0.04925 -0.04925 0.000001000.00000 72 D13 -0.09485 0.09485 0.000001000.00000 73 D14 -0.23757 0.23757 0.000001000.00000 74 D15 -0.07972 0.07972 0.000001000.00000 75 D16 0.08272 -0.08272 0.000001000.00000 76 D17 -0.06000 0.06000 0.000001000.00000 77 D18 0.09785 -0.09785 0.000001000.00000 78 D19 0.01219 -0.01219 0.000001000.00000 79 D20 -0.04255 0.04255 0.000001000.00000 80 D21 0.14340 -0.14340 0.000001000.00000 81 D22 0.03433 -0.03433 0.000001000.00000 82 D23 -0.02940 0.02940 0.000001000.00000 83 D24 0.04809 -0.04809 0.000001000.00000 84 D25 -0.01792 0.01792 0.000001000.00000 85 D26 -0.08166 0.08166 0.000001000.00000 86 D27 -0.00416 0.00416 0.000001000.00000 87 D28 0.06323 -0.06323 0.000001000.00000 88 D29 -0.00050 0.00050 0.000001000.00000 89 D30 0.07700 -0.07700 0.000001000.00000 90 D31 -0.09112 0.09112 0.000001000.00000 91 D32 0.08546 -0.08546 0.000001000.00000 92 D33 -0.03426 0.03426 0.000001000.00000 93 D34 -0.05212 0.05212 0.000001000.00000 94 D35 0.12446 -0.12446 0.000001000.00000 95 D36 0.00474 -0.00474 0.000001000.00000 96 D37 -0.13570 0.13570 0.000001000.00000 97 D38 0.04088 -0.04088 0.000001000.00000 98 D39 -0.07884 0.07884 0.000001000.00000 99 D40 -0.06367 0.06367 0.000001000.00000 100 D41 -0.09055 0.09055 0.000001000.00000 101 D42 -0.02220 0.02220 0.000001000.00000 102 D43 -0.08090 0.08090 0.000001000.00000 103 D44 0.03243 -0.03243 0.000001000.00000 104 D45 0.06111 -0.06111 0.000001000.00000 105 D46 -0.22499 0.22499 0.000001000.00000 106 D47 -0.11166 0.11166 0.000001000.00000 107 D48 -0.08298 0.08298 0.000001000.00000 108 D49 -0.06637 0.06637 0.000001000.00000 109 D50 0.04697 -0.04697 0.000001000.00000 110 D51 0.07565 -0.07565 0.000001000.00000 111 D52 -0.01792 0.01792 0.000001000.00000 112 D53 -0.07949 0.07949 0.000001000.00000 113 D54 -0.07382 0.07382 0.000001000.00000 114 D55 0.11035 -0.11035 0.000001000.00000 115 D56 0.04878 -0.04878 0.000001000.00000 116 D57 0.05445 -0.05445 0.000001000.00000 117 D58 0.04561 -0.04561 0.000001000.00000 118 D59 -0.01596 0.01596 0.000001000.00000 119 D60 -0.01029 0.01029 0.000001000.00000 120 D61 0.03315 -0.03315 0.000001000.00000 121 D62 0.09856 -0.09856 0.000001000.00000 122 D63 0.08771 -0.08771 0.000001000.00000 123 D64 -0.10266 0.10266 0.000001000.00000 124 D65 -0.03724 0.03724 0.000001000.00000 125 D66 -0.04809 0.04809 0.000001000.00000 126 D67 -0.10803 0.10803 0.000001000.00000 127 D68 -0.04262 0.04262 0.000001000.00000 128 D69 -0.05346 0.05346 0.000001000.00000 129 D70 -0.02220 0.02220 0.000001000.00000 130 D71 0.02654 -0.02654 0.000001000.00000 131 D72 0.03195 -0.03195 0.000001000.00000 132 D73 -0.04255 0.04255 0.000001000.00000 133 D74 -0.12894 0.12894 0.000001000.00000 134 D75 -0.19418 0.19418 0.000001000.00000 135 D76 -0.09936 0.09936 0.000001000.00000 136 D77 -0.11946 0.11946 0.000001000.00000 RFO step: Lambda0=5.359335396D-02 Lambda=-1.17883800D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.004 Iteration 1 RMS(Cart)= 0.02860816 RMS(Int)= 0.00071762 Iteration 2 RMS(Cart)= 0.00044464 RMS(Int)= 0.00033773 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00033773 ClnCor: largest displacement from symmetrization is 6.62D-02 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84250 0.00405 0.00000 0.01093 0.01102 2.85353 R2 2.92557 0.00407 0.00000 0.13509 0.14512 3.07069 R3 2.07817 -0.00873 0.00000 0.00109 0.00109 2.07927 R4 2.07486 -0.00514 0.00000 0.02077 -0.00226 2.07259 R5 2.51998 -0.01400 0.00000 -0.00577 -0.00557 2.51441 R6 7.32803 0.00859 0.00000 0.08795 0.08186 7.40989 R7 2.06333 -0.00869 0.00000 0.01302 0.01303 2.07636 R8 11.37446 -0.01072 0.00000 0.05197 0.03877 11.41323 R9 2.05384 -0.01022 0.00000 0.00132 0.00132 2.05516 R10 2.05698 -0.01014 0.00000 0.00128 0.00128 2.05826 R11 2.51998 -0.01400 0.00000 -0.00577 -0.00557 2.51441 R12 2.05698 -0.01014 0.00000 0.00128 0.00128 2.05826 R13 2.05384 -0.01022 0.00000 0.00132 0.00132 2.05516 R14 2.84250 0.00405 0.00000 0.01093 0.01102 2.85353 R15 2.06333 -0.00869 0.00000 0.01302 0.01303 2.07636 R16 2.07486 -0.00514 0.00000 0.02077 -0.00226 2.07259 R17 2.07817 -0.00873 0.00000 0.00109 0.00109 2.07927 R18 9.23617 -0.00227 0.00000 0.12964 0.13794 9.37411 R19 5.82463 -0.00362 0.00000 0.15615 0.13501 5.95964 A1 1.96650 -0.00085 0.00000 -0.01684 -0.01857 1.94793 A2 1.91605 0.00006 0.00000 -0.05847 -0.05798 1.85807 A3 1.91536 -0.00031 0.00000 -0.01224 -0.02962 1.88574 A4 1.88827 -0.00015 0.00000 0.04416 0.03769 1.92596 A5 1.91298 0.00123 0.00000 0.00968 0.01520 1.92819 A6 1.86157 0.00007 0.00000 0.03735 0.05470 1.91627 A7 2.18666 0.00215 0.00000 -0.01253 -0.01231 2.17436 A8 0.37727 0.00023 0.00000 0.01974 0.01825 0.39551 A9 2.01982 0.00055 0.00000 0.02727 0.02726 2.04708 A10 2.31945 0.00245 0.00000 -0.00934 -0.01203 2.30743 A11 2.07662 -0.00269 0.00000 -0.01488 -0.01515 2.06147 A12 1.81422 0.00034 0.00000 0.01232 0.01491 1.82913 A13 0.49154 -0.00009 0.00000 0.00887 0.01016 0.50170 A14 2.12703 -0.00023 0.00000 0.02209 0.02195 2.14899 A15 2.12322 0.00006 0.00000 0.00419 0.00408 2.12730 A16 2.53874 -0.00034 0.00000 0.01862 0.01670 2.55544 A17 1.67541 0.00017 0.00000 -0.00513 -0.00528 1.67013 A18 2.03292 0.00016 0.00000 -0.02616 -0.02631 2.00661 A19 0.49154 -0.00009 0.00000 0.00789 0.01016 0.50170 A20 1.67541 0.00017 0.00000 -0.01044 -0.00528 1.67013 A21 2.53874 -0.00034 0.00000 0.01820 0.01670 2.55544 A22 2.12322 0.00006 0.00000 -0.01328 0.00408 2.12730 A23 2.12703 -0.00023 0.00000 0.02240 0.02195 2.14899 A24 2.03292 0.00016 0.00000 -0.00922 -0.02631 2.00661 A25 2.31945 0.00245 0.00000 -0.00836 -0.01203 2.30743 A26 0.37727 0.00023 0.00000 0.01156 0.01825 0.39551 A27 1.81422 0.00034 0.00000 0.00894 0.01491 1.82913 A28 2.18666 0.00215 0.00000 0.01086 -0.01231 2.17436 A29 2.07662 -0.00269 0.00000 -0.00886 -0.01515 2.06147 A30 2.01982 0.00055 0.00000 -0.00197 0.02726 2.04708 A31 1.96650 -0.00085 0.00000 -0.00866 -0.01857 1.94793 A32 1.91298 0.00123 0.00000 0.01009 0.01520 1.92819 A33 1.88827 -0.00015 0.00000 0.03264 0.03769 1.92596 A34 1.91536 -0.00031 0.00000 -0.04749 -0.02962 1.88574 A35 1.91605 0.00006 0.00000 -0.01855 -0.05798 1.85807 A36 1.86157 0.00007 0.00000 0.03563 0.05470 1.91627 A37 0.87886 0.00161 0.00000 -0.00733 -0.00901 0.86985 A38 0.87886 0.00161 0.00000 -0.00395 -0.00901 0.86985 A39 0.49287 0.00085 0.00000 0.00831 0.01086 0.50372 A40 0.49287 0.00085 0.00000 0.00871 0.01086 0.50372 D1 2.06871 0.00134 0.00000 -0.01976 -0.01238 2.05632 D2 0.00000 0.00000 0.00000 -0.01385 0.00000 0.00000 D3 -1.05899 0.00018 0.00000 -0.00774 -0.00028 -1.05926 D4 -2.10877 0.00063 0.00000 -0.01565 -0.01556 -2.12433 D5 2.10571 -0.00071 0.00000 -0.00974 -0.00318 2.10253 D6 1.04672 -0.00053 0.00000 -0.00363 -0.00346 1.04327 D7 -0.06811 0.00057 0.00000 -0.01172 0.00118 -0.06693 D8 -2.13681 -0.00078 0.00000 -0.00581 0.01356 -2.12325 D9 3.08739 -0.00060 0.00000 0.00029 0.01328 3.10067 D10 3.14159 0.00000 0.00000 -0.01425 0.00000 3.14159 D11 1.00345 0.00009 0.00000 0.04540 0.03964 1.04308 D12 -1.02004 -0.00057 0.00000 -0.02059 -0.05926 -1.07930 D13 1.02004 0.00057 0.00000 0.03966 0.05926 1.07930 D14 -1.11810 0.00066 0.00000 0.09931 0.09890 -1.01921 D15 3.14159 0.00000 0.00000 0.03332 0.00000 3.14159 D16 -1.00345 -0.00009 0.00000 -0.03457 -0.03964 -1.04308 D17 3.14159 0.00000 0.00000 0.02508 0.00000 3.14159 D18 1.11810 -0.00066 0.00000 -0.04090 -0.09890 1.01921 D19 2.16828 -0.00044 0.00000 -0.00511 -0.03288 2.13540 D20 0.00000 0.00000 0.00000 0.01779 0.00000 0.00000 D21 -2.04036 -0.00050 0.00000 -0.05993 -0.08775 -2.12810 D22 -0.45758 -0.00105 0.00000 -0.01435 -0.02043 -0.47802 D23 -3.13398 -0.00083 0.00000 0.01229 0.01192 -3.12207 D24 0.01246 -0.00087 0.00000 -0.02011 -0.01989 -0.00743 D25 0.00000 0.00000 0.00000 0.00749 0.00000 0.00000 D26 -2.67640 0.00022 0.00000 0.03413 0.03235 -2.64405 D27 0.47005 0.00017 0.00000 0.00174 0.00055 0.47059 D28 2.66969 0.00018 0.00000 -0.02642 -0.03232 2.63737 D29 -0.00671 0.00040 0.00000 0.00022 0.00003 -0.00668 D30 3.13974 0.00035 0.00000 -0.03217 -0.03178 3.10796 D31 -1.77648 0.00016 0.00000 0.03809 0.02120 -1.75528 D32 3.14159 0.00000 0.00000 -0.03570 0.00000 3.14159 D33 0.94295 -0.00039 0.00000 0.01434 -0.01307 0.92988 D34 3.14159 0.00000 0.00000 0.02179 0.00000 3.14159 D35 1.77648 -0.00016 0.00000 -0.05201 -0.02120 1.75528 D36 -0.42216 -0.00055 0.00000 -0.00196 -0.03427 -0.45644 D37 0.42216 0.00055 0.00000 0.05671 0.03427 0.45644 D38 -0.94295 0.00039 0.00000 -0.01709 0.01307 -0.92988 D39 3.14159 0.00000 0.00000 0.03296 0.00000 3.14159 D40 0.33729 0.00020 0.00000 0.02662 0.01761 0.35490 D41 -2.79133 -0.00093 0.00000 0.03784 0.02891 -2.76242 D42 0.00000 0.00000 0.00000 0.00928 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.03382 0.00000 3.14159 D44 -0.39811 -0.00013 0.00000 -0.01354 0.00084 -0.39727 D45 2.40481 -0.00007 0.00000 -0.02553 -0.07072 2.33410 D46 -2.40481 0.00007 0.00000 0.09404 0.07072 -2.33410 D47 0.33867 -0.00006 0.00000 0.04668 0.07155 0.41023 D48 3.14159 0.00000 0.00000 0.03469 0.00000 3.14159 D49 0.39811 0.00013 0.00000 0.02774 -0.00084 0.39727 D50 -3.14159 0.00000 0.00000 -0.01962 0.00000 3.14159 D51 -0.33867 0.00006 0.00000 -0.03161 -0.07155 -0.41023 D52 0.00000 0.00000 0.00000 0.00749 0.00000 0.00000 D53 0.45758 0.00105 0.00000 0.03323 0.02043 0.47802 D54 -2.66969 -0.00018 0.00000 0.03084 0.03232 -2.63737 D55 -0.47005 -0.00017 0.00000 -0.04611 -0.00055 -0.47059 D56 -0.01246 0.00087 0.00000 -0.02038 0.01989 0.00743 D57 -3.13974 -0.00035 0.00000 -0.02276 0.03178 -3.10796 D58 2.67640 -0.00022 0.00000 -0.01906 -0.03235 2.64405 D59 3.13398 0.00083 0.00000 0.00668 -0.01192 3.12207 D60 0.00671 -0.00040 0.00000 0.00429 -0.00003 0.00668 D61 0.00000 0.00000 0.00000 -0.01385 0.00000 0.00000 D62 2.13681 0.00078 0.00000 -0.04120 -0.01356 2.12325 D63 -2.10571 0.00071 0.00000 -0.03664 0.00318 -2.10253 D64 -2.06871 -0.00134 0.00000 0.04291 0.01238 -2.05632 D65 0.06811 -0.00057 0.00000 0.01556 -0.00118 0.06693 D66 2.10877 -0.00063 0.00000 0.02011 0.01556 2.12433 D67 1.05899 -0.00018 0.00000 0.04517 0.00028 1.05926 D68 -3.08739 0.00060 0.00000 0.01782 -0.01328 -3.10067 D69 -1.04672 0.00053 0.00000 0.02238 0.00346 -1.04327 D70 0.00000 0.00000 0.00000 0.00928 0.00000 0.00000 D71 2.79133 0.00093 0.00000 -0.01108 -0.02891 2.76242 D72 -0.33729 -0.00020 0.00000 -0.01336 -0.01761 -0.35490 D73 0.00000 0.00000 0.00000 0.01779 0.00000 0.00000 D74 -2.16828 0.00044 0.00000 0.05392 0.03288 -2.13540 D75 2.04036 0.00050 0.00000 0.08117 0.08775 2.12810 D76 3.14159 0.00000 0.00000 0.04154 0.00000 3.14159 D77 3.14159 0.00000 0.00000 0.04994 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014000 0.000450 NO RMS Force 0.003307 0.000300 NO Maximum Displacement 0.127831 0.001800 NO RMS Displacement 0.029495 0.001200 NO Predicted change in Energy= 5.141262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561340 -0.151796 -0.567417 2 6 0 1.858376 0.562598 -0.271608 3 6 0 3.019219 -0.044835 -0.039485 4 6 0 -3.019219 0.044835 0.039485 5 6 0 -1.858376 -0.562598 0.271608 6 6 0 -0.561340 0.151796 0.567417 7 1 0 0.221704 0.212183 -1.548655 8 1 0 1.829407 1.659908 -0.223110 9 1 0 -1.829407 -1.659908 0.223110 10 1 0 -0.770536 1.227035 0.622197 11 1 0 -0.221704 -0.212183 1.548655 12 1 0 0.770536 -1.227035 -0.622197 13 1 0 3.936374 0.493207 0.188737 14 1 0 3.111116 -1.130137 -0.041225 15 1 0 -3.111116 1.130137 0.041225 16 1 0 -3.936374 -0.493207 -0.188737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510021 0.000000 3 C 2.516211 1.330569 0.000000 4 C 3.636949 4.914854 6.039620 0.000000 5 C 2.593790 3.921147 4.914854 1.330569 0.000000 6 C 1.624939 2.593790 3.636949 2.516211 1.510021 7 H 1.100301 2.105311 3.189003 3.613001 2.870605 8 H 2.238037 1.098763 2.086988 5.117284 4.334053 9 H 2.935133 4.334053 5.117284 2.086988 1.098763 10 H 2.256158 2.855090 4.051879 2.606477 2.123462 11 H 2.257114 2.870605 3.613001 3.189003 2.105311 12 H 1.096769 2.123462 2.606477 4.051879 2.855090 13 H 3.518330 2.129509 1.087542 6.971627 5.890731 14 H 2.781256 2.118439 1.089186 6.242442 5.011568 15 H 3.937097 5.011568 6.242442 1.089186 2.118439 16 H 4.526521 5.890731 6.971627 1.087542 2.129509 6 7 8 9 10 6 C 0.000000 7 H 2.257114 0.000000 8 H 2.935133 2.537260 0.000000 9 H 2.238037 3.294075 4.960566 0.000000 10 H 1.096769 2.593658 2.767964 3.100793 0.000000 11 H 1.100301 3.157535 3.294075 2.537260 1.797467 12 H 2.256158 1.797467 3.100793 2.767964 3.153708 13 H 4.526521 4.110508 2.443382 6.154780 4.783450 14 H 3.937097 3.524610 3.075745 4.975872 4.589511 15 H 2.781256 3.805003 4.975872 3.075745 2.413553 16 H 3.518330 4.431316 6.154780 2.443382 3.693152 11 12 13 14 15 11 H 0.000000 12 H 2.593658 0.000000 13 H 4.431316 3.693152 0.000000 14 H 3.805003 2.413553 1.835531 0.000000 15 H 3.524610 4.589511 7.077751 6.620560 0.000000 16 H 4.110508 4.783450 7.943277 7.077751 1.835531 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561340 -0.151796 -0.567417 2 6 0 1.858376 0.562598 -0.271608 3 6 0 3.019219 -0.044835 -0.039485 4 6 0 -3.019219 0.044835 0.039485 5 6 0 -1.858376 -0.562598 0.271608 6 6 0 -0.561340 0.151796 0.567417 7 1 0 0.221704 0.212183 -1.548655 8 1 0 1.829407 1.659908 -0.223110 9 1 0 -1.829407 -1.659908 0.223110 10 1 0 -0.770536 1.227035 0.622197 11 1 0 -0.221704 -0.212183 1.548655 12 1 0 0.770536 -1.227035 -0.622197 13 1 0 3.936374 0.493207 0.188737 14 1 0 3.111116 -1.130137 -0.041225 15 1 0 -3.111116 1.130137 0.041225 16 1 0 -3.936374 -0.493207 -0.188737 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5946666 1.3141343 1.2972716 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.7890378943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.91D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000158 -0.001997 -0.000584 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685440337 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0037 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 -0.007630472 0.007409607 0.011220436 2 6 0.019879095 0.007337907 0.011922192 3 6 -0.005578847 -0.000507376 0.001186607 4 6 0.005578847 0.000507376 -0.001186607 5 6 -0.019879095 -0.007337907 -0.011922192 6 6 0.007630472 -0.007409607 -0.011220436 7 1 -0.005934938 -0.007799708 0.011223893 8 1 -0.002562787 -0.015143163 -0.002600733 9 1 0.002562787 0.015143163 0.002600733 10 1 0.008049254 -0.008401485 0.000204920 11 1 0.005934938 0.007799708 -0.011223893 12 1 -0.008049254 0.008401485 -0.000204920 13 1 -0.010226225 -0.002435666 -0.003352454 14 1 -0.002080581 0.009818254 -0.001393612 15 1 0.002080581 -0.009818254 0.001393612 16 1 0.010226225 0.002435666 0.003352454 ------------------------------------------------------------------- Cartesian Forces: Max 0.019879095 RMS 0.008385232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017090654 RMS 0.004098921 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- 0.00425 0.00616 0.01046 0.01094 0.01268 Eigenvalues --- 0.01320 0.01678 0.01730 0.01950 0.02342 Eigenvalues --- 0.02481 0.03332 0.04351 0.04399 0.05048 Eigenvalues --- 0.06303 0.06692 0.07903 0.08245 0.09535 Eigenvalues --- 0.11848 0.12883 0.13107 0.14750 0.15212 Eigenvalues --- 0.15675 0.15734 0.18502 0.23025 0.26984 Eigenvalues --- 0.29875 0.31942 0.33713 0.33719 0.33908 Eigenvalues --- 0.34598 0.34985 0.34986 0.35179 0.35180 Eigenvalues --- 0.40136 0.586831000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D35 D32 D38 D45 D77 1 0.27866 0.27002 0.26914 0.23867 0.22243 D51 D76 D43 D36 D44 1 0.20735 0.20268 0.17583 0.16972 0.16832 QST in optimization variable space. Eigenvectors 1 and 15 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00973 0.00973 -0.01489 0.05048 2 R2 -0.36330 0.36330 -0.00011 0.00616 3 R3 -0.00256 0.00256 0.00067 0.01046 4 R4 -0.06452 0.06452 0.00037 0.01094 5 R5 0.01564 -0.01564 -0.00059 0.01268 6 R6 -0.21139 0.21139 0.00003 0.01320 7 R7 -0.02532 0.02532 -0.00118 0.01678 8 R8 -0.08406 0.08406 0.00165 0.01730 9 R9 -0.00335 0.00335 -0.00020 0.01950 10 R10 -0.00324 0.00324 0.00044 0.02342 11 R11 0.01564 -0.01564 -0.00048 0.02481 12 R12 -0.00324 0.00324 -0.00015 0.03332 13 R13 -0.00335 0.00335 0.00029 0.04351 14 R14 -0.00973 0.00973 -0.00633 0.04399 15 R15 -0.02532 0.02532 0.00066 0.00425 16 R16 -0.06452 0.06452 -0.00058 0.06303 17 R17 -0.00256 0.00256 -0.00157 0.06692 18 R18 -0.31438 0.31438 0.00178 0.07903 19 R19 -0.38510 0.38510 0.00499 0.08245 20 A1 0.04349 -0.04349 0.00001 0.09535 21 A2 -0.03723 0.03723 -0.00387 0.11848 22 A3 0.01084 -0.01084 -0.00002 0.12883 23 A4 -0.07280 0.07280 -0.00206 0.13107 24 A5 -0.00267 0.00267 0.00002 0.14750 25 A6 0.06017 -0.06017 0.00252 0.15212 26 A7 0.03315 -0.03315 -0.00002 0.15675 27 A8 -0.05813 0.05813 -0.00075 0.15734 28 A9 -0.06165 0.06165 -0.00018 0.18502 29 A10 0.03065 -0.03065 0.00453 0.23025 30 A11 0.02900 -0.02900 -0.00593 0.26984 31 A12 -0.02560 0.02560 -0.00847 0.29875 32 A13 -0.02391 0.02391 0.00000 0.31942 33 A14 -0.05507 0.05507 0.00000 0.33713 34 A15 0.00860 -0.00860 -0.00778 0.33719 35 A16 -0.04810 0.04810 0.00000 0.33908 36 A17 0.02075 -0.02075 0.00000 0.34598 37 A18 0.04648 -0.04648 -0.00693 0.34985 38 A19 -0.03565 0.03565 0.00000 0.34986 39 A20 0.02491 -0.02491 -0.00735 0.35179 40 A21 -0.04468 0.04468 0.00000 0.35180 41 A22 0.00633 -0.00633 -0.01107 0.40136 42 A23 -0.04765 0.04765 0.00000 0.58683 43 A24 0.04112 -0.04112 0.000001000.00000 44 A25 0.04240 -0.04240 0.000001000.00000 45 A26 -0.02589 0.02589 0.000001000.00000 46 A27 -0.03156 0.03156 0.000001000.00000 47 A28 -0.01935 0.01935 0.000001000.00000 48 A29 0.01357 -0.01357 0.000001000.00000 49 A30 0.00578 -0.00578 0.000001000.00000 50 A31 0.01124 -0.01124 0.000001000.00000 51 A32 0.00617 -0.00617 0.000001000.00000 52 A33 -0.05228 0.05228 0.000001000.00000 53 A34 0.09916 -0.09916 0.000001000.00000 54 A35 -0.12531 0.12531 0.000001000.00000 55 A36 0.06118 -0.06118 0.000001000.00000 56 A37 0.01190 -0.01190 0.000001000.00000 57 A38 0.01787 -0.01787 0.000001000.00000 58 A39 -0.03438 0.03438 0.000001000.00000 59 A40 -0.02553 0.02553 0.000001000.00000 60 D1 0.06378 -0.06378 0.000001000.00000 61 D2 0.03239 -0.03239 0.000001000.00000 62 D3 0.04064 -0.04064 0.000001000.00000 63 D4 -0.02358 0.02358 0.000001000.00000 64 D5 -0.05496 0.05496 0.000001000.00000 65 D6 -0.04672 0.04672 0.000001000.00000 66 D7 0.03262 -0.03262 0.000001000.00000 67 D8 0.00123 -0.00123 0.000001000.00000 68 D9 0.00948 -0.00948 0.000001000.00000 69 D10 0.03486 -0.03486 0.000001000.00000 70 D11 -0.10206 0.10206 0.000001000.00000 71 D12 -0.14827 0.14827 0.000001000.00000 72 D13 0.10096 -0.10096 0.000001000.00000 73 D14 -0.03596 0.03596 0.000001000.00000 74 D15 -0.08216 0.08216 0.000001000.00000 75 D16 0.07558 -0.07558 0.000001000.00000 76 D17 -0.06134 0.06134 0.000001000.00000 77 D18 -0.10754 0.10754 0.000001000.00000 78 D19 0.01769 -0.01769 0.000001000.00000 79 D20 -0.04140 0.04140 0.000001000.00000 80 D21 0.01162 -0.01162 0.000001000.00000 81 D22 0.04719 -0.04719 0.000001000.00000 82 D23 -0.00614 0.00614 0.000001000.00000 83 D24 -0.00486 0.00486 0.000001000.00000 84 D25 -0.01913 0.01913 0.000001000.00000 85 D26 -0.07246 0.07246 0.000001000.00000 86 D27 -0.07117 0.07117 0.000001000.00000 87 D28 0.06926 -0.06926 0.000001000.00000 88 D29 0.01593 -0.01593 0.000001000.00000 89 D30 0.01722 -0.01722 0.000001000.00000 90 D31 -0.11859 0.11859 0.000001000.00000 91 D32 0.08412 -0.08412 0.000001000.00000 92 D33 -0.05889 0.05889 0.000001000.00000 93 D34 -0.05638 0.05638 0.000001000.00000 94 D35 0.14634 -0.14634 0.000001000.00000 95 D36 0.00333 -0.00333 0.000001000.00000 96 D37 -0.14596 0.14596 0.000001000.00000 97 D38 0.05675 -0.05675 0.000001000.00000 98 D39 -0.08625 0.08625 0.000001000.00000 99 D40 -0.07999 0.07999 0.000001000.00000 100 D41 -0.10177 0.10177 0.000001000.00000 101 D42 -0.02417 0.02417 0.000001000.00000 102 D43 -0.08684 0.08684 0.000001000.00000 103 D44 -0.02355 0.02355 0.000001000.00000 104 D45 0.08015 -0.08015 0.000001000.00000 105 D46 -0.22762 0.22762 0.000001000.00000 106 D47 -0.16433 0.16433 0.000001000.00000 107 D48 -0.06063 0.06063 0.000001000.00000 108 D49 -0.13114 0.13114 0.000001000.00000 109 D50 -0.06785 0.06785 0.000001000.00000 110 D51 0.03585 -0.03585 0.000001000.00000 111 D52 -0.01913 0.01913 0.000001000.00000 112 D53 -0.07777 0.07777 0.000001000.00000 113 D54 -0.07763 0.07763 0.000001000.00000 114 D55 0.05686 -0.05686 0.000001000.00000 115 D56 -0.00178 0.00178 0.000001000.00000 116 D57 -0.00164 0.00164 0.000001000.00000 117 D58 0.04799 -0.04799 0.000001000.00000 118 D59 -0.01065 0.01065 0.000001000.00000 119 D60 -0.01051 0.01051 0.000001000.00000 120 D61 0.03239 -0.03239 0.000001000.00000 121 D62 0.11318 -0.11318 0.000001000.00000 122 D63 0.16907 -0.16907 0.000001000.00000 123 D64 -0.13745 0.13745 0.000001000.00000 124 D65 -0.05666 0.05666 0.000001000.00000 125 D66 -0.00077 0.00077 0.000001000.00000 126 D67 -0.13747 0.13747 0.000001000.00000 127 D68 -0.05668 0.05668 0.000001000.00000 128 D69 -0.00080 0.00080 0.000001000.00000 129 D70 -0.02417 0.02417 0.000001000.00000 130 D71 0.03672 -0.03672 0.000001000.00000 131 D72 0.03724 -0.03724 0.000001000.00000 132 D73 -0.04140 0.04140 0.000001000.00000 133 D74 -0.12343 0.12343 0.000001000.00000 134 D75 -0.06223 0.06223 0.000001000.00000 135 D76 -0.10911 0.10911 0.000001000.00000 136 D77 -0.11905 0.11905 0.000001000.00000 RFO step: Lambda0=5.454602998D-02 Lambda=-2.99816210D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.117 Iteration 1 RMS(Cart)= 0.02802782 RMS(Int)= 0.00089673 Iteration 2 RMS(Cart)= 0.00051211 RMS(Int)= 0.00035746 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00035746 ClnCor: largest displacement from symmetrization is 1.06D-01 for atom 9. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85353 0.00957 0.00000 0.00462 0.00506 2.85858 R2 3.07069 -0.01709 0.00000 0.14984 0.15042 3.22111 R3 2.07927 -0.01076 0.00000 -0.00057 -0.00057 2.07870 R4 2.07259 -0.00034 0.00000 0.02685 0.02687 2.09946 R5 2.51441 -0.01127 0.00000 -0.00860 -0.00823 2.50618 R6 7.40989 0.00391 0.00000 0.08764 0.08738 7.49728 R7 2.07636 -0.01070 0.00000 0.00866 0.00874 2.08510 R8 11.41323 -0.00968 0.00000 0.02931 0.02899 11.44222 R9 2.05516 -0.01053 0.00000 -0.00032 -0.00032 2.05484 R10 2.05826 -0.00996 0.00000 -0.00033 -0.00033 2.05794 R11 2.51441 -0.01127 0.00000 -0.00860 -0.00823 2.50618 R12 2.05826 -0.00996 0.00000 -0.00033 -0.00033 2.05794 R13 2.05516 -0.01053 0.00000 -0.00032 -0.00032 2.05484 R14 2.85353 0.00957 0.00000 0.00462 0.00507 2.85860 R15 2.07636 -0.01070 0.00000 0.00866 0.00874 2.08510 R16 2.07259 -0.00034 0.00000 0.02685 0.02686 2.09945 R17 2.07927 -0.01076 0.00000 -0.00057 -0.00057 2.07870 R18 9.37411 -0.00665 0.00000 0.12938 0.12928 9.50339 R19 5.95964 -0.01118 0.00000 0.15746 0.15746 6.11711 A1 1.94793 -0.00083 0.00000 -0.01854 -0.01850 1.92942 A2 1.85807 0.00557 0.00000 0.01935 0.01919 1.87726 A3 1.88574 0.00003 0.00000 -0.00295 -0.00268 1.88306 A4 1.92596 -0.00398 0.00000 0.02922 0.02915 1.95511 A5 1.92819 0.00120 0.00000 0.00047 0.00032 1.92850 A6 1.91627 -0.00182 0.00000 -0.02817 -0.02820 1.88807 A7 2.17436 0.00339 0.00000 -0.01359 -0.01294 2.16142 A8 0.39551 -0.00241 0.00000 0.02430 0.02398 0.41949 A9 2.04708 -0.00013 0.00000 0.02563 0.02541 2.07248 A10 2.30743 0.00264 0.00000 -0.01329 -0.01334 2.29409 A11 2.06147 -0.00327 0.00000 -0.01226 -0.01274 2.04873 A12 1.82913 0.00114 0.00000 0.01085 0.01074 1.83987 A13 0.50170 -0.00056 0.00000 0.01038 0.01049 0.51218 A14 2.14899 -0.00108 0.00000 0.02283 0.02269 2.17168 A15 2.12730 -0.00074 0.00000 -0.00381 -0.00384 2.12346 A16 2.55544 -0.00128 0.00000 0.01995 0.01943 2.57487 A17 1.67013 -0.00034 0.00000 -0.00910 -0.00907 1.66107 A18 2.00661 0.00181 0.00000 -0.01903 -0.01884 1.98777 A19 0.50170 -0.00056 0.00000 0.01560 0.01578 0.51747 A20 1.67013 -0.00034 0.00000 -0.01085 -0.01073 1.65940 A21 2.55544 -0.00128 0.00000 0.01834 0.01759 2.57302 A22 2.12730 -0.00074 0.00000 -0.00281 -0.00288 2.12442 A23 2.14899 -0.00108 0.00000 0.01960 0.01947 2.16845 A24 2.00661 0.00181 0.00000 -0.01670 -0.01649 1.99012 A25 2.30743 0.00264 0.00000 -0.01852 -0.01863 2.28879 A26 0.39551 -0.00241 0.00000 0.01040 0.01102 0.40653 A27 1.82913 0.00114 0.00000 0.01374 0.01400 1.84313 A28 2.17436 0.00339 0.00000 0.00944 0.01050 2.18486 A29 2.06147 -0.00327 0.00000 -0.00542 -0.00589 2.05558 A30 2.04708 -0.00013 0.00000 -0.00400 -0.00460 2.04247 A31 1.94793 -0.00083 0.00000 -0.00464 -0.00554 1.94239 A32 1.92819 0.00120 0.00000 -0.00371 -0.00403 1.92416 A33 1.92596 -0.00398 0.00000 0.02099 0.02020 1.94616 A34 1.88574 0.00003 0.00000 -0.04217 -0.04266 1.84309 A35 1.85807 0.00557 0.00000 0.05810 0.05768 1.91575 A36 1.91627 -0.00182 0.00000 -0.02847 -0.02744 1.88882 A37 0.86985 0.00111 0.00000 -0.00474 -0.00449 0.86536 A38 0.86985 0.00111 0.00000 -0.00763 -0.00775 0.86210 A39 0.50372 -0.00228 0.00000 0.01476 0.01488 0.51860 A40 0.50372 -0.00228 0.00000 0.01057 0.01053 0.51426 D1 2.05632 0.00019 0.00000 -0.02870 -0.02861 2.02771 D2 0.00000 0.00000 0.00000 -0.01369 -0.01326 -0.01326 D3 -1.05926 0.00057 0.00000 -0.01806 -0.01788 -1.07715 D4 -2.12433 -0.00162 0.00000 0.00853 0.00840 -2.11593 D5 2.10253 -0.00181 0.00000 0.02353 0.02375 2.12629 D6 1.04327 -0.00124 0.00000 0.01916 0.01912 1.06239 D7 -0.06693 -0.00080 0.00000 -0.01569 -0.01591 -0.08284 D8 -2.12325 -0.00099 0.00000 -0.00069 -0.00055 -2.12380 D9 3.10067 -0.00042 0.00000 -0.00506 -0.00518 3.09549 D10 3.14159 0.00000 0.00000 -0.01473 -0.01520 3.12640 D11 1.04308 -0.00030 0.00000 0.04413 0.04421 1.08729 D12 -1.07930 0.00385 0.00000 0.06843 0.06807 -1.01123 D13 1.07930 -0.00385 0.00000 -0.04607 -0.04630 1.03301 D14 -1.01921 -0.00415 0.00000 0.01279 0.01310 -1.00610 D15 3.14159 0.00000 0.00000 0.03709 0.03697 -3.10462 D16 -1.04308 0.00030 0.00000 -0.03044 -0.03040 -1.07348 D17 3.14159 0.00000 0.00000 0.02843 0.02900 -3.11259 D18 1.01921 0.00415 0.00000 0.05272 0.05287 1.07207 D19 2.13540 -0.00026 0.00000 -0.00534 -0.00530 2.13010 D20 0.00000 0.00000 0.00000 0.01919 0.01898 0.01898 D21 -2.12810 0.00542 0.00000 0.00097 0.00106 -2.12704 D22 -0.47802 0.00180 0.00000 -0.01899 -0.01862 -0.49664 D23 -3.12207 0.00152 0.00000 0.00404 0.00364 -3.11842 D24 -0.00743 0.00109 0.00000 0.00350 0.00379 -0.00364 D25 0.00000 0.00000 0.00000 0.00903 0.00901 0.00901 D26 -2.64405 -0.00028 0.00000 0.03206 0.03127 -2.61277 D27 0.47059 -0.00070 0.00000 0.03152 0.03142 0.50201 D28 2.63737 0.00146 0.00000 -0.02919 -0.02869 2.60868 D29 -0.00668 0.00118 0.00000 -0.00616 -0.00643 -0.01310 D30 3.10796 0.00076 0.00000 -0.00670 -0.00628 3.10168 D31 -1.75528 -0.00023 0.00000 0.05464 0.05473 -1.70055 D32 3.14159 0.00000 0.00000 -0.03555 -0.03538 3.10622 D33 0.92988 0.00007 0.00000 0.02987 0.02991 0.95978 D34 3.14159 0.00000 0.00000 0.02660 0.02676 -3.11483 D35 1.75528 0.00023 0.00000 -0.06358 -0.06335 1.69193 D36 -0.45644 0.00030 0.00000 0.00183 0.00194 -0.45450 D37 0.45644 -0.00030 0.00000 0.06524 0.06538 0.52182 D38 -0.92988 -0.00007 0.00000 -0.02495 -0.02472 -0.95460 D39 3.14159 0.00000 0.00000 0.04046 0.04056 -3.10103 D40 0.35490 -0.00214 0.00000 0.03488 0.03469 0.38959 D41 -2.76242 -0.00189 0.00000 0.04488 0.04478 -2.71764 D42 0.00000 0.00000 0.00000 0.01134 0.01126 0.01126 D43 3.14159 0.00000 0.00000 0.04098 0.04084 -3.10076 D44 -0.39727 0.00040 0.00000 0.01286 0.01293 -0.38434 D45 2.33410 0.00181 0.00000 -0.03147 -0.03202 2.30208 D46 -2.33410 -0.00181 0.00000 0.10113 0.10150 -2.23259 D47 0.41023 -0.00141 0.00000 0.07301 0.07359 0.48382 D48 3.14159 0.00000 0.00000 0.02868 0.02864 -3.11295 D49 0.39727 -0.00040 0.00000 0.06014 0.05996 0.45723 D50 3.14159 0.00000 0.00000 0.03203 0.03205 -3.10954 D51 -0.41023 0.00141 0.00000 -0.01230 -0.01290 -0.42312 D52 0.00000 0.00000 0.00000 0.00903 0.00888 0.00888 D53 0.47802 -0.00180 0.00000 0.03403 0.03341 0.51142 D54 -2.63737 -0.00146 0.00000 0.03327 0.03276 -2.60461 D55 -0.47059 0.00070 0.00000 -0.02472 -0.02462 -0.49521 D56 0.00743 -0.00109 0.00000 0.00028 -0.00010 0.00733 D57 -3.10796 -0.00076 0.00000 -0.00048 -0.00074 -3.10870 D58 2.64405 0.00028 0.00000 -0.02057 -0.01966 2.62439 D59 3.12207 -0.00152 0.00000 0.00443 0.00486 3.12693 D60 0.00668 -0.00118 0.00000 0.00368 0.00422 0.01090 D61 0.00000 0.00000 0.00000 -0.01369 -0.01372 -0.01372 D62 2.12325 0.00099 0.00000 -0.04931 -0.04901 2.07424 D63 -2.10253 0.00181 0.00000 -0.07342 -0.07410 -2.17663 D64 -2.05632 -0.00019 0.00000 0.06236 0.06242 -1.99391 D65 0.06693 0.00080 0.00000 0.02675 0.02713 0.09406 D66 2.12433 0.00162 0.00000 0.00264 0.00204 2.12637 D67 1.05926 -0.00057 0.00000 0.06309 0.06304 1.12230 D68 -3.10067 0.00042 0.00000 0.02747 0.02775 -3.07292 D69 -1.04327 0.00124 0.00000 0.00336 0.00266 -1.04061 D70 0.00000 0.00000 0.00000 0.01134 0.01130 0.01130 D71 2.76242 0.00189 0.00000 -0.01431 -0.01453 2.74789 D72 -0.35490 0.00214 0.00000 -0.01521 -0.01535 -0.37025 D73 0.00000 0.00000 0.00000 0.01919 0.01881 0.01881 D74 -2.13540 0.00026 0.00000 0.05457 0.05426 -2.08114 D75 2.12810 -0.00542 0.00000 0.02414 0.02341 2.15152 D76 3.14159 0.00000 0.00000 0.05118 0.05141 -3.09018 D77 3.14159 0.00000 0.00000 0.05517 0.05506 -3.08653 Item Value Threshold Converged? Maximum Force 0.017091 0.000450 NO RMS Force 0.004099 0.000300 NO Maximum Displacement 0.109627 0.001800 NO RMS Displacement 0.027981 0.001200 NO Predicted change in Energy= 1.012677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584001 -0.148965 -0.604576 2 6 0 1.873090 0.575630 -0.286039 3 6 0 3.024517 -0.036832 -0.045325 4 6 0 -3.029476 0.040331 0.030630 5 6 0 -1.881098 -0.566688 0.298201 6 6 0 -0.577198 0.133581 0.610842 7 1 0 0.242323 0.199471 -1.590401 8 1 0 1.859212 1.676606 -0.214452 9 1 0 -1.863598 -1.669569 0.269689 10 1 0 -0.824066 1.215547 0.662641 11 1 0 -0.212207 -0.183627 1.598852 12 1 0 0.811899 -1.233692 -0.680209 13 1 0 3.951681 0.473296 0.204717 14 1 0 3.108676 -1.122483 -0.060470 15 1 0 -3.112261 1.126015 0.010987 16 1 0 -3.955495 -0.478621 -0.205085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512698 0.000000 3 C 2.506283 1.326212 0.000000 4 C 3.673763 4.941860 6.054961 0.000000 5 C 2.658235 3.967387 4.946091 1.326212 0.000000 6 C 1.704540 2.646454 3.664962 2.521707 1.512705 7 H 1.100001 2.121852 3.191191 3.654824 2.943253 8 H 2.260767 1.103388 2.079041 5.161078 4.391480 9 H 3.011199 4.394610 5.163210 2.083309 1.103388 10 H 2.334606 2.929870 4.108681 2.577674 2.103924 11 H 2.343127 2.911658 3.633353 3.232101 2.150261 12 H 1.110986 2.134278 2.594461 4.109086 2.941838 13 H 3.519010 2.138189 1.087375 6.996736 5.925506 14 H 2.760031 2.112142 1.089013 6.247987 5.033428 15 H 3.958136 5.024427 6.246233 1.089013 2.112699 16 H 4.568948 5.923715 6.995803 1.087375 2.136393 6 7 8 9 10 6 C 0.000000 7 H 2.349772 0.000000 8 H 2.999688 2.586405 0.000000 9 H 2.241107 3.374634 5.028975 0.000000 10 H 1.110980 2.691801 2.860393 3.091752 0.000000 11 H 1.100001 3.244179 3.322546 2.588781 1.791243 12 H 2.337913 1.790760 3.127879 2.872382 3.237035 13 H 4.559725 4.129984 2.449915 6.197868 4.854729 14 H 3.951458 3.507739 3.069164 5.013164 4.632033 15 H 2.787704 3.830948 5.006946 3.072682 2.380862 16 H 3.528940 4.472202 6.201282 2.453528 3.664560 11 12 13 14 15 11 H 0.000000 12 H 2.710267 0.000000 13 H 4.439947 3.681729 0.000000 14 H 3.829238 2.381518 1.824141 0.000000 15 H 3.556232 4.630874 7.096679 6.615202 0.000000 16 H 4.165743 4.850146 7.974805 7.094926 1.825538 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CI [X(C6H10)] New FWG=C01 [X(C6H10)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613691 -0.223162 -0.550927 2 6 0 1.918530 0.454047 -0.194502 3 6 0 3.014539 -0.198814 0.167954 4 6 0 -3.016886 0.201989 -0.183926 5 6 0 -1.925369 -0.443321 0.204665 6 6 0 -0.606785 0.208450 0.557949 7 1 0 0.358180 0.069510 -1.580033 8 1 0 1.963246 1.556509 -0.200870 9 1 0 -1.969419 -1.544711 0.254285 10 1 0 -0.793959 1.302782 0.516967 11 1 0 -0.326400 -0.054188 1.588681 12 1 0 0.783377 -1.320995 -0.534794 13 1 0 3.951020 0.278812 0.445913 14 1 0 3.037003 -1.285571 0.234324 15 1 0 -3.035691 1.286155 -0.284820 16 1 0 -3.953676 -0.283435 -0.446933 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8418244 1.2939859 1.2828197 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.1288363131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998474 0.035180 0.033008 0.026876 Ang= 6.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721999. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676361426 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013997702 0.000830066 0.025100756 2 6 0.016092380 0.011616422 0.011804207 3 6 0.000660647 -0.006555562 0.002083907 4 6 0.001524112 0.007203700 -0.001553648 5 6 -0.011349414 -0.020575591 -0.007677016 6 6 0.009904520 0.007836489 -0.028831501 7 1 -0.008597385 -0.003903569 0.014594946 8 1 -0.005368599 -0.018184879 -0.004164030 9 1 0.002378900 0.017650798 0.002288268 10 1 0.014636396 -0.014666759 -0.002460352 11 1 0.004469423 0.001524813 -0.015122494 12 1 -0.010545566 0.016723932 0.003983745 13 1 -0.011338140 0.000197446 -0.003584058 14 1 -0.002460190 0.009135181 -0.001520497 15 1 0.002420585 -0.008971089 0.001826595 16 1 0.011570032 0.000138603 0.003231171 ------------------------------------------------------------------- Cartesian Forces: Max 0.028831501 RMS 0.010828240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028051411 RMS 0.004913297 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00430 0.00643 0.01083 0.01161 0.01329 Eigenvalues --- 0.01358 0.01698 0.01736 0.01967 0.02415 Eigenvalues --- 0.02937 0.03097 0.03998 0.04759 0.05211 Eigenvalues --- 0.06414 0.06679 0.07620 0.08058 0.09311 Eigenvalues --- 0.10615 0.12237 0.12497 0.14514 0.14657 Eigenvalues --- 0.15622 0.15689 0.18283 0.23115 0.26969 Eigenvalues --- 0.29726 0.31940 0.33713 0.33718 0.33903 Eigenvalues --- 0.34595 0.34986 0.34986 0.35179 0.35180 Eigenvalues --- 0.40367 0.586791000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 D31 D33 D76 D47 1 0.26855 0.25746 0.24784 0.23682 0.22254 D32 D49 D43 D37 D39 1 0.22006 0.21771 0.21706 0.19636 0.18674 QST in optimization variable space. Eigenvectors 1 and 15 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.02838 0.02838 -0.02833 0.05211 2 R2 -0.37107 0.37107 -0.00047 0.00643 3 R3 -0.00250 0.00250 0.00000 0.01083 4 R4 -0.07200 0.07200 -0.00108 0.01161 5 R5 0.01933 -0.01933 -0.00031 0.01329 6 R6 -0.20046 0.20046 0.00088 0.01358 7 R7 -0.03404 0.03404 -0.00058 0.01698 8 R8 -0.08732 0.08732 -0.00411 0.01736 9 R9 -0.00326 0.00326 0.00048 0.01967 10 R10 -0.00316 0.00316 0.00008 0.02415 11 R11 0.02002 -0.02002 -0.00336 0.02937 12 R12 -0.00316 0.00316 0.00125 0.03097 13 R13 -0.00326 0.00326 -0.00862 0.03998 14 R14 -0.02505 0.02505 -0.00722 0.04759 15 R15 -0.03363 0.03363 -0.00193 0.00430 16 R16 -0.07175 0.07175 -0.00315 0.06414 17 R17 -0.00250 0.00250 -0.00304 0.06679 18 R18 -0.29638 0.29638 0.00296 0.07620 19 R19 -0.37021 0.37021 0.00110 0.08058 20 A1 0.03177 -0.03177 -0.00072 0.09311 21 A2 0.03143 -0.03143 -0.00435 0.10615 22 A3 -0.03346 0.03346 0.00021 0.12237 23 A4 -0.07477 0.07477 -0.00126 0.12497 24 A5 0.01737 -0.01737 0.00119 0.14514 25 A6 0.02898 -0.02898 0.00246 0.14657 26 A7 -0.01925 0.01925 -0.00075 0.15622 27 A8 -0.03042 0.03042 -0.00134 0.15689 28 A9 0.00274 -0.00274 0.00202 0.18283 29 A10 0.02847 -0.02847 0.00365 0.23115 30 A11 0.01653 -0.01653 -0.00749 0.26969 31 A12 -0.01905 0.01905 -0.00937 0.29726 32 A13 -0.02509 0.02509 0.00021 0.31940 33 A14 -0.05509 0.05509 -0.00016 0.33713 34 A15 0.01029 -0.01029 -0.00875 0.33718 35 A16 -0.04031 0.04031 0.00051 0.33903 36 A17 0.01765 -0.01765 -0.00031 0.34595 37 A18 0.04456 -0.04456 -0.00228 0.34986 38 A19 -0.02341 0.02341 -0.00593 0.34986 39 A20 0.02426 -0.02426 -0.00729 0.35179 40 A21 -0.05008 0.05008 -0.00072 0.35180 41 A22 0.01357 -0.01357 -0.00803 0.40367 42 A23 -0.05965 0.05965 -0.00069 0.58679 43 A24 0.04601 -0.04601 0.000001000.00000 44 A25 0.02679 -0.02679 0.000001000.00000 45 A26 -0.06268 0.06268 0.000001000.00000 46 A27 -0.02468 0.02468 0.000001000.00000 47 A28 0.03752 -0.03752 0.000001000.00000 48 A29 0.03333 -0.03333 0.000001000.00000 49 A30 -0.07046 0.07046 0.000001000.00000 50 A31 0.06404 -0.06404 0.000001000.00000 51 A32 0.02155 -0.02155 0.000001000.00000 52 A33 -0.12754 0.12754 0.000001000.00000 53 A34 -0.14219 0.14219 0.000001000.00000 54 A35 0.18135 -0.18135 0.000001000.00000 55 A36 0.00261 -0.00261 0.000001000.00000 56 A37 0.01010 -0.01010 0.000001000.00000 57 A38 0.01572 -0.01572 0.000001000.00000 58 A39 -0.03634 0.03634 0.000001000.00000 59 A40 -0.03215 0.03215 0.000001000.00000 60 D1 0.09714 -0.09714 0.000001000.00000 61 D2 -0.02729 0.02729 0.000001000.00000 62 D3 0.09635 -0.09635 0.000001000.00000 63 D4 0.04487 -0.04487 0.000001000.00000 64 D5 -0.07956 0.07956 0.000001000.00000 65 D6 0.04409 -0.04409 0.000001000.00000 66 D7 0.07785 -0.07785 0.000001000.00000 67 D8 -0.04657 0.04657 0.000001000.00000 68 D9 0.07707 -0.07707 0.000001000.00000 69 D10 -0.03035 0.03035 0.000001000.00000 70 D11 0.09268 -0.09268 0.000001000.00000 71 D12 0.15867 -0.15867 0.000001000.00000 72 D13 -0.04211 0.04211 0.000001000.00000 73 D14 0.08092 -0.08092 0.000001000.00000 74 D15 0.14691 -0.14691 0.000001000.00000 75 D16 -0.04056 0.04056 0.000001000.00000 76 D17 0.08247 -0.08247 0.000001000.00000 77 D18 0.14846 -0.14846 0.000001000.00000 78 D19 0.08369 -0.08369 0.000001000.00000 79 D20 0.05540 -0.05540 0.000001000.00000 80 D21 0.11814 -0.11814 0.000001000.00000 81 D22 0.07793 -0.07793 0.000001000.00000 82 D23 0.01106 -0.01106 0.000001000.00000 83 D24 0.00070 -0.00070 0.000001000.00000 84 D25 0.01907 -0.01907 0.000001000.00000 85 D26 -0.04779 0.04779 0.000001000.00000 86 D27 -0.05815 0.05815 0.000001000.00000 87 D28 0.07844 -0.07844 0.000001000.00000 88 D29 0.01158 -0.01158 0.000001000.00000 89 D30 0.00122 -0.00122 0.000001000.00000 90 D31 -0.10388 0.10388 0.000001000.00000 91 D32 -0.07382 0.07382 0.000001000.00000 92 D33 -0.01484 0.01484 0.000001000.00000 93 D34 0.05570 -0.05570 0.000001000.00000 94 D35 0.08576 -0.08576 0.000001000.00000 95 D36 0.14473 -0.14473 0.000001000.00000 96 D37 -0.00500 0.00500 0.000001000.00000 97 D38 0.02506 -0.02506 0.000001000.00000 98 D39 0.08404 -0.08404 0.000001000.00000 99 D40 -0.03303 0.03303 0.000001000.00000 100 D41 -0.03303 0.03303 0.000001000.00000 101 D42 0.02346 -0.02346 0.000001000.00000 102 D43 0.08577 -0.08577 0.000001000.00000 103 D44 0.12980 -0.12980 0.000001000.00000 104 D45 0.22855 -0.22855 0.000001000.00000 105 D46 -0.08241 0.08241 0.000001000.00000 106 D47 -0.03838 0.03838 0.000001000.00000 107 D48 0.06037 -0.06037 0.000001000.00000 108 D49 0.02010 -0.02010 0.000001000.00000 109 D50 0.06413 -0.06413 0.000001000.00000 110 D51 0.16288 -0.16288 0.000001000.00000 111 D52 0.01876 -0.01876 0.000001000.00000 112 D53 -0.04829 0.04829 0.000001000.00000 113 D54 -0.06644 0.06644 0.000001000.00000 114 D55 0.06896 -0.06896 0.000001000.00000 115 D56 0.00191 -0.00191 0.000001000.00000 116 D57 -0.01624 0.01624 0.000001000.00000 117 D58 0.06532 -0.06532 0.000001000.00000 118 D59 -0.00173 0.00173 0.000001000.00000 119 D60 -0.01988 0.01988 0.000001000.00000 120 D61 -0.02947 0.02947 0.000001000.00000 121 D62 -0.05511 0.05511 0.000001000.00000 122 D63 -0.03990 0.03990 0.000001000.00000 123 D64 -0.02900 0.02900 0.000001000.00000 124 D65 -0.05463 0.05463 0.000001000.00000 125 D66 -0.03942 0.03942 0.000001000.00000 126 D67 -0.00961 0.00961 0.000001000.00000 127 D68 -0.03525 0.03525 0.000001000.00000 128 D69 -0.02004 0.02004 0.000001000.00000 129 D70 0.02347 -0.02347 0.000001000.00000 130 D71 0.09907 -0.09907 0.000001000.00000 131 D72 0.08095 -0.08095 0.000001000.00000 132 D73 0.05505 -0.05505 0.000001000.00000 133 D74 0.05090 -0.05090 0.000001000.00000 134 D75 -0.08723 0.08723 0.000001000.00000 135 D76 0.10627 -0.10627 0.000001000.00000 136 D77 0.15954 -0.15954 0.000001000.00000 RFO step: Lambda0=6.454975813D-02 Lambda=-6.03904539D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.197 Iteration 1 RMS(Cart)= 0.03306080 RMS(Int)= 0.00117885 Iteration 2 RMS(Cart)= 0.00093163 RMS(Int)= 0.00052711 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00052711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85858 0.01000 0.00000 0.01476 0.01534 2.87392 R2 3.22111 -0.02805 0.00000 0.14389 0.14438 3.36550 R3 2.07870 -0.01165 0.00000 -0.00176 -0.00176 2.07694 R4 2.09946 -0.00139 0.00000 0.02881 0.02879 2.12825 R5 2.50618 -0.00656 0.00000 -0.01089 -0.01054 2.49564 R6 7.49728 0.00001 0.00000 0.08127 0.08094 7.57821 R7 2.08510 -0.01229 0.00000 0.01116 0.01130 2.09640 R8 11.44222 -0.00836 0.00000 0.02835 0.02805 11.47027 R9 2.05484 -0.01040 0.00000 -0.00140 -0.00140 2.05345 R10 2.05794 -0.00928 0.00000 -0.00135 -0.00135 2.05658 R11 2.50618 -0.00833 0.00000 -0.01112 -0.01077 2.49540 R12 2.05794 -0.00916 0.00000 -0.00136 -0.00136 2.05657 R13 2.05484 -0.01062 0.00000 -0.00138 -0.00138 2.05346 R14 2.85860 0.00979 0.00000 0.01327 0.01385 2.87245 R15 2.08510 -0.01152 0.00000 0.01092 0.01106 2.09616 R16 2.09945 -0.00046 0.00000 0.02863 0.02863 2.12808 R17 2.07870 -0.01254 0.00000 -0.00169 -0.00169 2.07701 R18 9.50339 -0.00926 0.00000 0.11964 0.11946 9.62285 R19 6.11711 -0.02048 0.00000 0.14216 0.14221 6.25932 A1 1.92942 0.00116 0.00000 -0.01190 -0.01217 1.91725 A2 1.87726 0.00494 0.00000 -0.00963 -0.00954 1.86771 A3 1.88306 -0.00116 0.00000 0.01553 0.01524 1.89830 A4 1.95511 -0.00668 0.00000 0.02798 0.02810 1.98321 A5 1.92850 0.00181 0.00000 -0.00900 -0.00867 1.91983 A6 1.88807 0.00015 0.00000 -0.01328 -0.01305 1.87502 A7 2.16142 0.00383 0.00000 0.01241 0.01347 2.17489 A8 0.41949 -0.00442 0.00000 0.00997 0.01024 0.42973 A9 2.07248 -0.00108 0.00000 -0.00574 -0.00632 2.06617 A10 2.29409 0.00235 0.00000 -0.01280 -0.01288 2.28120 A11 2.04873 -0.00280 0.00000 -0.00666 -0.00715 2.04158 A12 1.83987 0.00130 0.00000 0.00897 0.00925 1.84912 A13 0.51218 -0.00100 0.00000 0.01135 0.01150 0.52368 A14 2.17168 -0.00198 0.00000 0.02203 0.02195 2.19363 A15 2.12346 -0.00092 0.00000 -0.00447 -0.00455 2.11891 A16 2.57487 -0.00232 0.00000 0.01495 0.01422 2.58909 A17 1.66107 -0.00030 0.00000 -0.00765 -0.00753 1.65354 A18 1.98777 0.00287 0.00000 -0.01748 -0.01731 1.97045 A19 0.51747 -0.00002 0.00000 0.00966 0.00985 0.52733 A20 1.65940 -0.00066 0.00000 -0.01060 -0.01057 1.64883 A21 2.57302 -0.00218 0.00000 0.01997 0.01938 2.59241 A22 2.12442 -0.00036 0.00000 -0.00611 -0.00607 2.11835 A23 2.16845 -0.00268 0.00000 0.02456 0.02429 2.19275 A24 1.99012 0.00302 0.00000 -0.01847 -0.01822 1.97191 A25 2.28879 0.00137 0.00000 -0.01111 -0.01124 2.27756 A26 0.40653 -0.00345 0.00000 0.02615 0.02607 0.43260 A27 1.84313 0.00261 0.00000 0.01046 0.01039 1.85352 A28 2.18486 0.00175 0.00000 -0.01635 -0.01621 2.16865 A29 2.05558 -0.00328 0.00000 -0.01539 -0.01582 2.03976 A30 2.04247 0.00149 0.00000 0.03149 0.03174 2.07422 A31 1.94239 0.00019 0.00000 -0.02809 -0.02800 1.91439 A32 1.92416 0.00069 0.00000 -0.00913 -0.00880 1.91536 A33 1.94616 -0.00453 0.00000 0.05119 0.04861 1.99477 A34 1.84309 0.00117 0.00000 0.07249 0.07314 1.91622 A35 1.91575 0.00287 0.00000 -0.08457 -0.08395 1.83180 A36 1.88882 -0.00007 0.00000 -0.00105 0.00013 1.88896 A37 0.86536 0.00116 0.00000 -0.00481 -0.00484 0.86051 A38 0.86210 -0.00015 0.00000 -0.00630 -0.00598 0.85612 A39 0.51860 -0.00276 0.00000 0.01363 0.01385 0.53245 A40 0.51426 -0.00387 0.00000 0.01351 0.01372 0.52798 D1 2.02771 -0.00024 0.00000 -0.05016 -0.05027 1.97744 D2 -0.01326 0.00053 0.00000 0.01251 0.01278 -0.00047 D3 -1.07715 0.00167 0.00000 -0.05033 -0.05031 -1.12746 D4 -2.11593 -0.00457 0.00000 -0.02922 -0.02933 -2.14526 D5 2.12629 -0.00380 0.00000 0.03344 0.03372 2.16001 D6 1.06239 -0.00265 0.00000 -0.02940 -0.02937 1.03302 D7 -0.08284 -0.00242 0.00000 -0.04176 -0.04182 -0.12466 D8 -2.12380 -0.00165 0.00000 0.02090 0.02123 -2.10257 D9 3.09549 -0.00051 0.00000 -0.04194 -0.04186 3.05363 D10 3.12640 0.00081 0.00000 0.01408 0.01464 3.14104 D11 1.08729 -0.00119 0.00000 -0.05259 -0.05278 1.03451 D12 -1.01123 0.00140 0.00000 -0.07875 -0.07967 -1.09090 D13 1.03301 -0.00180 0.00000 0.01579 0.01656 1.04956 D14 -1.00610 -0.00380 0.00000 -0.05088 -0.05087 -1.05697 D15 -3.10462 -0.00121 0.00000 -0.07704 -0.07776 3.10080 D16 -1.07348 0.00126 0.00000 0.02003 0.02035 -1.05313 D17 -3.11259 -0.00074 0.00000 -0.04664 -0.04708 3.12352 D18 1.07207 0.00185 0.00000 -0.07279 -0.07397 0.99811 D19 2.13010 0.00148 0.00000 -0.04130 -0.04108 2.08902 D20 0.01898 -0.00030 0.00000 -0.03109 -0.03047 -0.01148 D21 -2.12704 0.00675 0.00000 -0.05138 -0.05123 -2.17828 D22 -0.49664 0.00408 0.00000 -0.03502 -0.03443 -0.53108 D23 -3.11842 0.00383 0.00000 -0.00289 -0.00322 -3.12164 D24 -0.00364 0.00250 0.00000 0.00066 0.00098 -0.00266 D25 0.00901 -0.00004 0.00000 -0.01126 -0.01110 -0.00209 D26 -2.61277 -0.00029 0.00000 0.02087 0.02012 -2.59266 D27 0.50201 -0.00162 0.00000 0.02442 0.02431 0.52632 D28 2.60868 0.00222 0.00000 -0.03483 -0.03439 2.57429 D29 -0.01310 0.00198 0.00000 -0.00270 -0.00317 -0.01627 D30 3.10168 0.00064 0.00000 0.00085 0.00103 3.10271 D31 -1.70055 -0.00070 0.00000 0.04446 0.04472 -1.65583 D32 3.10622 0.00157 0.00000 0.03398 0.03413 3.14035 D33 0.95978 0.00010 0.00000 0.00397 0.00424 0.96402 D34 -3.11483 -0.00006 0.00000 -0.03300 -0.03309 3.13526 D35 1.69193 0.00221 0.00000 -0.04349 -0.04368 1.64825 D36 -0.45450 0.00074 0.00000 -0.07350 -0.07357 -0.52807 D37 0.52182 -0.00112 0.00000 -0.00866 -0.00867 0.51315 D38 -0.95460 0.00115 0.00000 -0.01915 -0.01926 -0.97386 D39 -3.10103 -0.00032 0.00000 -0.04916 -0.04915 3.13300 D40 0.38959 -0.00421 0.00000 0.01004 0.01011 0.39970 D41 -2.71764 -0.00256 0.00000 0.00947 0.00964 -2.70800 D42 0.01126 -0.00016 0.00000 -0.01370 -0.01363 -0.00237 D43 -3.10076 -0.00012 0.00000 -0.05070 -0.05042 3.13201 D44 -0.38434 0.00113 0.00000 -0.06861 -0.06838 -0.45272 D45 2.30208 0.00293 0.00000 -0.11190 -0.11228 2.18980 D46 -2.23259 -0.00333 0.00000 0.02552 0.02606 -2.20653 D47 0.48382 -0.00208 0.00000 0.00761 0.00810 0.49192 D48 -3.11295 -0.00028 0.00000 -0.03568 -0.03579 3.13445 D49 0.45723 -0.00119 0.00000 -0.02041 -0.02034 0.43689 D50 -3.10954 0.00006 0.00000 -0.03832 -0.03830 3.13535 D51 -0.42312 0.00187 0.00000 -0.08161 -0.08219 -0.50532 D52 0.00888 -0.00006 0.00000 -0.01106 -0.01096 -0.00208 D53 0.51142 -0.00390 0.00000 0.01654 0.01638 0.52780 D54 -2.60461 -0.00238 0.00000 0.02774 0.02726 -2.57735 D55 -0.49521 0.00156 0.00000 -0.03132 -0.03123 -0.52645 D56 0.00733 -0.00229 0.00000 -0.00372 -0.00390 0.00343 D57 -3.10870 -0.00076 0.00000 0.00749 0.00698 -3.10172 D58 2.62439 0.00049 0.00000 -0.03198 -0.03113 2.59325 D59 3.12693 -0.00336 0.00000 -0.00438 -0.00380 3.12313 D60 0.01090 -0.00184 0.00000 0.00683 0.00708 0.01798 D61 -0.01372 0.00058 0.00000 0.01356 0.01325 -0.00047 D62 2.07424 0.00223 0.00000 0.03135 0.03130 2.10554 D63 -2.17663 0.00419 0.00000 0.02779 0.02563 -2.15100 D64 -1.99391 0.00017 0.00000 0.01166 0.01191 -1.98199 D65 0.09406 0.00182 0.00000 0.02945 0.02996 0.12402 D66 2.12637 0.00378 0.00000 0.02589 0.02430 2.15067 D67 1.12230 -0.00141 0.00000 -0.00008 0.00019 1.12249 D68 -3.07292 0.00025 0.00000 0.01771 0.01824 -3.05468 D69 -1.04061 0.00221 0.00000 0.01415 0.01258 -1.02803 D70 0.01130 -0.00015 0.00000 -0.01373 -0.01368 -0.00238 D71 2.74789 0.00176 0.00000 -0.04766 -0.04751 2.70038 D72 -0.37025 0.00315 0.00000 -0.03674 -0.03658 -0.40683 D73 0.01881 -0.00035 0.00000 -0.03081 -0.03019 -0.01138 D74 -2.08114 -0.00165 0.00000 -0.03515 -0.03566 -2.11680 D75 2.15152 -0.00554 0.00000 0.02600 0.02462 2.17614 D76 -3.09018 -0.00045 0.00000 -0.06221 -0.06232 3.13068 D77 -3.08653 -0.00111 0.00000 -0.08970 -0.08868 3.10797 Item Value Threshold Converged? Maximum Force 0.028051 0.000450 NO RMS Force 0.004913 0.000300 NO Maximum Displacement 0.166847 0.001800 NO RMS Displacement 0.033011 0.001200 NO Predicted change in Energy= 1.493494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596664 -0.147103 -0.643713 2 6 0 1.894353 0.577221 -0.320864 3 6 0 3.036683 -0.021218 -0.036211 4 6 0 -3.032482 0.028109 0.036810 5 6 0 -1.892773 -0.576822 0.317654 6 6 0 -0.597253 0.148005 0.644403 7 1 0 0.271561 0.201587 -1.634005 8 1 0 1.884979 1.686022 -0.286706 9 1 0 -1.889814 -1.685249 0.275347 10 1 0 -0.791637 1.253366 0.736921 11 1 0 -0.300499 -0.232737 1.631827 12 1 0 0.808502 -1.250068 -0.727199 13 1 0 3.968808 0.478177 0.213845 14 1 0 3.118099 -1.106216 -0.012995 15 1 0 -3.108702 1.113603 0.020300 16 1 0 -3.966489 -0.466674 -0.215414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520813 0.000000 3 C 2.517657 1.320634 0.000000 4 C 3.696553 4.970226 6.069804 0.000000 5 C 2.702994 4.010217 4.973274 1.320511 0.000000 6 C 1.780945 2.706301 3.700995 2.512744 1.520037 7 H 1.099070 2.121060 3.201326 3.706536 3.016493 8 H 2.268822 1.109366 2.074570 5.199495 4.444898 9 H 3.064822 4.449062 5.209265 2.073207 1.109238 10 H 2.407248 2.964898 4.108325 2.648169 2.176666 11 H 2.447512 3.047360 3.736827 3.174248 2.093032 12 H 1.126222 2.164062 2.636727 4.119539 2.973527 13 H 3.535213 2.144548 1.086637 7.017974 5.956671 14 H 2.770440 2.103877 1.088296 6.254504 5.049597 15 H 3.969890 5.043278 6.249542 1.088292 2.103435 16 H 4.594336 5.954015 7.019613 1.086645 2.143966 6 7 8 9 10 6 C 0.000000 7 H 2.439026 0.000000 8 H 3.064952 2.573301 0.000000 9 H 2.273265 3.446348 5.092193 0.000000 10 H 1.126130 2.803198 2.898150 3.170884 0.000000 11 H 1.099106 3.343882 3.484066 2.544749 1.802935 12 H 2.410818 1.793852 3.158078 2.911252 3.312292 13 H 4.598185 4.142546 2.460038 6.245609 4.851428 14 H 3.976064 3.527152 3.064653 5.049516 4.627747 15 H 2.762112 3.872295 5.035748 3.063382 2.429377 16 H 3.531128 4.518853 6.235291 2.457306 3.734323 11 12 13 14 15 11 H 0.000000 12 H 2.798187 0.000000 13 H 4.554454 3.722892 0.000000 14 H 3.892970 2.421780 1.812584 0.000000 15 H 3.506516 4.635750 7.108612 6.610731 0.000000 16 H 4.111752 4.865816 8.002870 7.116275 1.813459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630349 -0.229361 -0.584284 2 6 0 1.943680 0.443481 -0.216429 3 6 0 3.023821 -0.194760 0.195905 4 6 0 -3.020520 0.199753 -0.195025 5 6 0 -1.943117 -0.445093 0.213785 6 6 0 -0.632192 0.228665 0.585318 7 1 0 0.398891 0.061136 -1.618689 8 1 0 2.000017 1.550472 -0.262168 9 1 0 -2.005235 -1.551968 0.250906 10 1 0 -0.764424 1.347004 0.583845 11 1 0 -0.430722 -0.092370 1.617006 12 1 0 0.779459 -1.345608 -0.572676 13 1 0 3.964601 0.269120 0.479677 14 1 0 3.036566 -1.277751 0.302470 15 1 0 -3.028542 1.283453 -0.294563 16 1 0 -3.962736 -0.259595 -0.481426 --------------------------------------------------------------------- Rotational constants (GHZ): 14.1030721 1.2755110 1.2692999 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.5148838913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003217 0.001772 0.000973 Ang= 0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722011. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.662217854 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010452122 -0.005493253 0.036438331 2 6 0.007620023 0.018275347 0.010474706 3 6 0.005900127 -0.014174053 0.003059214 4 6 -0.006711440 0.013657243 -0.003104142 5 6 -0.010219948 -0.014679134 -0.013467317 6 6 0.011243956 0.000454520 -0.035144828 7 1 -0.012900965 -0.002058906 0.016518431 8 1 -0.006157077 -0.021696004 -0.003890941 9 1 0.007183397 0.021749238 0.004386446 10 1 0.008878116 -0.026938255 -0.006311543 11 1 0.016646748 0.005017745 -0.015604411 12 1 -0.010647494 0.025859024 0.006735536 13 1 -0.012081014 0.002763538 -0.003769680 14 1 -0.002833327 0.007896589 -0.001931578 15 1 0.002680122 -0.008002425 0.001785618 16 1 0.011850898 -0.002631215 0.003826159 ------------------------------------------------------------------- Cartesian Forces: Max 0.036438331 RMS 0.013327092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034229415 RMS 0.005942718 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00323 0.00720 0.01088 0.01242 0.01343 Eigenvalues --- 0.01497 0.01673 0.01723 0.01984 0.02410 Eigenvalues --- 0.02742 0.03085 0.03296 0.03812 0.04504 Eigenvalues --- 0.06320 0.06683 0.07522 0.08397 0.09310 Eigenvalues --- 0.11053 0.11572 0.12094 0.14389 0.14612 Eigenvalues --- 0.15573 0.15643 0.18134 0.23779 0.26921 Eigenvalues --- 0.29616 0.31943 0.33711 0.33716 0.33905 Eigenvalues --- 0.34597 0.34986 0.34986 0.35179 0.35180 Eigenvalues --- 0.40527 0.586781000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D45 D51 D76 D43 D35 1 0.29587 0.25292 0.25188 0.23974 0.23580 D44 D38 D36 D39 D49 1 0.23339 0.22761 0.20654 0.19835 0.19679 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00927 0.00927 -0.03896 0.03085 2 R2 -0.38800 0.38800 0.00331 0.00720 3 R3 -0.00216 0.00216 0.00012 0.01088 4 R4 -0.06052 0.06052 -0.00271 0.01242 5 R5 0.01976 -0.01976 0.00002 0.01343 6 R6 -0.18728 0.18728 -0.00172 0.01497 7 R7 -0.02515 0.02515 -0.00561 0.01673 8 R8 -0.03439 0.03439 0.00199 0.01723 9 R9 -0.00317 0.00317 0.00030 0.01984 10 R10 -0.00303 0.00303 -0.00002 0.02410 11 R11 0.01960 -0.01960 0.00199 0.02742 12 R12 -0.00303 0.00303 0.00461 0.00323 13 R13 -0.00317 0.00317 0.00154 0.03296 14 R14 -0.00922 0.00922 -0.01107 0.03812 15 R15 -0.02531 0.02531 0.00160 0.04504 16 R16 -0.06056 0.06056 -0.00177 0.06320 17 R17 -0.00216 0.00216 -0.00069 0.06683 18 R18 -0.28517 0.28517 0.00109 0.07522 19 R19 -0.39191 0.39191 0.00757 0.08397 20 A1 0.05352 -0.05352 -0.00105 0.09310 21 A2 0.01556 -0.01556 -0.01354 0.11053 22 A3 -0.00450 0.00450 0.00113 0.11572 23 A4 -0.07941 0.07941 -0.00249 0.12094 24 A5 -0.00743 0.00743 0.00008 0.14389 25 A6 0.02417 -0.02417 0.00751 0.14612 26 A7 0.00600 -0.00600 0.00011 0.15573 27 A8 -0.05992 0.05992 -0.00159 0.15643 28 A9 -0.02848 0.02848 0.00072 0.18134 29 A10 0.04246 -0.04246 0.00544 0.23779 30 A11 0.02273 -0.02273 -0.00312 0.26921 31 A12 -0.02423 0.02423 -0.00994 0.29616 32 A13 -0.03322 0.03322 -0.00060 0.31943 33 A14 -0.05092 0.05092 -0.00366 0.33711 34 A15 0.00659 -0.00659 -0.00712 0.33716 35 A16 -0.04489 0.04489 -0.00053 0.33905 36 A17 0.02263 -0.02263 0.00015 0.34597 37 A18 0.04403 -0.04403 -0.00252 0.34986 38 A19 -0.03490 0.03490 -0.00504 0.34986 39 A20 0.02485 -0.02485 -0.00684 0.35179 40 A21 -0.04359 0.04359 -0.00084 0.35180 41 A22 0.00904 -0.00904 -0.00402 0.40527 42 A23 -0.05078 0.05078 0.00044 0.58678 43 A24 0.04140 -0.04140 0.000001000.00000 44 A25 0.04414 -0.04414 0.000001000.00000 45 A26 -0.03736 0.03736 0.000001000.00000 46 A27 -0.02736 0.02736 0.000001000.00000 47 A28 0.01599 -0.01599 0.000001000.00000 48 A29 0.01215 -0.01215 0.000001000.00000 49 A30 -0.02776 0.02776 0.000001000.00000 50 A31 0.03096 -0.03096 0.000001000.00000 51 A32 0.01849 -0.01849 0.000001000.00000 52 A33 -0.06769 0.06769 0.000001000.00000 53 A34 0.04138 -0.04138 0.000001000.00000 54 A35 -0.06464 0.06464 0.000001000.00000 55 A36 0.04233 -0.04233 0.000001000.00000 56 A37 0.01285 -0.01285 0.000001000.00000 57 A38 0.01598 -0.01598 0.000001000.00000 58 A39 -0.04435 0.04435 0.000001000.00000 59 A40 -0.01843 0.01843 0.000001000.00000 60 D1 0.06595 -0.06595 0.000001000.00000 61 D2 -0.03515 0.03515 0.000001000.00000 62 D3 0.05711 -0.05711 0.000001000.00000 63 D4 0.01120 -0.01120 0.000001000.00000 64 D5 -0.08990 0.08990 0.000001000.00000 65 D6 0.00236 -0.00236 0.000001000.00000 66 D7 0.04538 -0.04538 0.000001000.00000 67 D8 -0.05571 0.05571 0.000001000.00000 68 D9 0.03655 -0.03655 0.000001000.00000 69 D10 -0.04095 0.04095 0.000001000.00000 70 D11 -0.12318 0.12318 0.000001000.00000 71 D12 -0.14472 0.14472 0.000001000.00000 72 D13 -0.04596 0.04596 0.000001000.00000 73 D14 -0.12819 0.12819 0.000001000.00000 74 D15 -0.14973 0.14973 0.000001000.00000 75 D16 -0.01770 0.01770 0.000001000.00000 76 D17 -0.09992 0.09992 0.000001000.00000 77 D18 -0.12147 0.12147 0.000001000.00000 78 D19 -0.00588 0.00588 0.000001000.00000 79 D20 -0.06414 0.06414 0.000001000.00000 80 D21 0.02279 -0.02279 0.000001000.00000 81 D22 0.06512 -0.06512 0.000001000.00000 82 D23 0.01894 -0.01894 0.000001000.00000 83 D24 0.00165 -0.00165 0.000001000.00000 84 D25 -0.01544 0.01544 0.000001000.00000 85 D26 -0.06162 0.06162 0.000001000.00000 86 D27 -0.07891 0.07891 0.000001000.00000 87 D28 0.07286 -0.07286 0.000001000.00000 88 D29 0.02669 -0.02669 0.000001000.00000 89 D30 0.00939 -0.00939 0.000001000.00000 90 D31 -0.18862 0.18862 0.000001000.00000 91 D32 -0.09233 0.09233 0.000001000.00000 92 D33 -0.12826 0.12826 0.000001000.00000 93 D34 -0.04648 0.04648 0.000001000.00000 94 D35 0.04981 -0.04981 0.000001000.00000 95 D36 0.01388 -0.01388 0.000001000.00000 96 D37 -0.13668 0.13668 0.000001000.00000 97 D38 -0.04039 0.04039 0.000001000.00000 98 D39 -0.07631 0.07631 0.000001000.00000 99 D40 -0.09828 0.09828 0.000001000.00000 100 D41 -0.10619 0.10619 0.000001000.00000 101 D42 -0.02109 0.02109 0.000001000.00000 102 D43 -0.07056 0.07056 0.000001000.00000 103 D44 -0.01024 0.01024 0.000001000.00000 104 D45 0.09342 -0.09342 0.000001000.00000 105 D46 -0.22455 0.22455 0.000001000.00000 106 D47 -0.16423 0.16423 0.000001000.00000 107 D48 -0.06057 0.06057 0.000001000.00000 108 D49 -0.12363 0.12363 0.000001000.00000 109 D50 -0.06331 0.06331 0.000001000.00000 110 D51 0.04035 -0.04035 0.000001000.00000 111 D52 -0.01531 0.01531 0.000001000.00000 112 D53 -0.06105 0.06105 0.000001000.00000 113 D54 -0.07310 0.07310 0.000001000.00000 114 D55 0.05614 -0.05614 0.000001000.00000 115 D56 0.01039 -0.01039 0.000001000.00000 116 D57 -0.00165 0.00165 0.000001000.00000 117 D58 0.03599 -0.03599 0.000001000.00000 118 D59 -0.00975 0.00975 0.000001000.00000 119 D60 -0.02180 0.02180 0.000001000.00000 120 D61 -0.03489 0.03489 0.000001000.00000 121 D62 0.03351 -0.03351 0.000001000.00000 122 D63 0.06800 -0.06800 0.000001000.00000 123 D64 -0.11500 0.11500 0.000001000.00000 124 D65 -0.04660 0.04660 0.000001000.00000 125 D66 -0.01211 0.01211 0.000001000.00000 126 D67 -0.10193 0.10193 0.000001000.00000 127 D68 -0.03354 0.03354 0.000001000.00000 128 D69 0.00096 -0.00096 0.000001000.00000 129 D70 -0.02119 0.02119 0.000001000.00000 130 D71 0.04290 -0.04290 0.000001000.00000 131 D72 0.03063 -0.03063 0.000001000.00000 132 D73 -0.06416 0.06416 0.000001000.00000 133 D74 -0.14015 0.14015 0.000001000.00000 134 D75 -0.10809 0.10809 0.000001000.00000 135 D76 -0.09685 0.09685 0.000001000.00000 136 D77 -0.18757 0.18757 0.000001000.00000 RFO step: Lambda0=5.732568485D-02 Lambda=-1.02541798D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.03791973 RMS(Int)= 0.00185429 Iteration 2 RMS(Cart)= 0.00129617 RMS(Int)= 0.00070322 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00070321 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87392 0.00677 0.00000 0.00623 0.00730 2.88122 R2 3.36550 -0.03423 0.00000 0.15777 0.15842 3.52392 R3 2.07694 -0.01172 0.00000 -0.00454 -0.00454 2.07240 R4 2.12825 -0.00565 0.00000 0.02393 0.02492 2.15317 R5 2.49564 -0.00312 0.00000 -0.01294 -0.01234 2.48330 R6 7.57821 -0.00335 0.00000 0.07888 0.07870 7.65691 R7 2.09640 -0.01322 0.00000 0.00410 0.00452 2.10092 R8 11.47027 -0.00536 0.00000 -0.01150 -0.01202 11.45825 R9 2.05345 -0.00996 0.00000 -0.00342 -0.00342 2.05003 R10 2.05658 -0.00813 0.00000 -0.00323 -0.00323 2.05335 R11 2.49540 -0.00223 0.00000 -0.01418 -0.01357 2.48183 R12 2.05657 -0.00820 0.00000 -0.00307 -0.00307 2.05350 R13 2.05346 -0.00988 0.00000 -0.00371 -0.00371 2.04976 R14 2.87245 0.00815 0.00000 0.00579 0.00691 2.87936 R15 2.09616 -0.01332 0.00000 0.00518 0.00559 2.10175 R16 2.12808 -0.00627 0.00000 0.02536 0.02623 2.15431 R17 2.07701 -0.01126 0.00000 -0.00580 -0.00580 2.07121 R18 9.62285 -0.01301 0.00000 0.12599 0.12546 9.74831 R19 6.25932 -0.02657 0.00000 0.15452 0.15375 6.41308 A1 1.91725 0.00290 0.00000 -0.02643 -0.02658 1.89068 A2 1.86771 0.00777 0.00000 -0.00106 -0.00024 1.86747 A3 1.89830 -0.00661 0.00000 0.00789 0.00789 1.90618 A4 1.98321 -0.00975 0.00000 0.02641 0.02668 2.00989 A5 1.91983 0.00421 0.00000 0.00484 0.00469 1.92453 A6 1.87502 0.00140 0.00000 -0.01178 -0.01248 1.86254 A7 2.17489 0.00153 0.00000 0.00058 0.00245 2.17734 A8 0.42973 -0.00492 0.00000 0.02837 0.02863 0.45837 A9 2.06617 0.00071 0.00000 0.01171 0.01088 2.07705 A10 2.28120 0.00075 0.00000 -0.02489 -0.02511 2.25610 A11 2.04158 -0.00232 0.00000 -0.01259 -0.01366 2.02792 A12 1.84912 0.00261 0.00000 0.01416 0.01417 1.86330 A13 0.52368 -0.00025 0.00000 0.01888 0.01934 0.54302 A14 2.19363 -0.00359 0.00000 0.02111 0.02069 2.21431 A15 2.11891 -0.00044 0.00000 -0.00251 -0.00249 2.11642 A16 2.58909 -0.00303 0.00000 0.01978 0.01884 2.60793 A17 1.65354 -0.00073 0.00000 -0.01297 -0.01299 1.64055 A18 1.97045 0.00400 0.00000 -0.01848 -0.01809 1.95237 A19 0.52733 -0.00069 0.00000 0.01909 0.01929 0.54662 A20 1.64883 -0.00049 0.00000 -0.01238 -0.01201 1.63682 A21 2.59241 -0.00298 0.00000 0.01582 0.01441 2.60682 A22 2.11835 -0.00061 0.00000 -0.00423 -0.00432 2.11403 A23 2.19275 -0.00317 0.00000 0.02083 0.02055 2.21330 A24 1.97191 0.00374 0.00000 -0.01645 -0.01610 1.95580 A25 2.27756 0.00119 0.00000 -0.02510 -0.02506 2.25250 A26 0.43260 -0.00501 0.00000 0.01103 0.01164 0.44424 A27 1.85352 0.00205 0.00000 0.01612 0.01618 1.86970 A28 2.16865 0.00228 0.00000 -0.00728 -0.00677 2.16188 A29 2.03976 -0.00216 0.00000 -0.00434 -0.00493 2.03482 A30 2.07422 -0.00020 0.00000 0.01125 0.01129 2.08551 A31 1.91439 0.00299 0.00000 -0.00909 -0.00957 1.90482 A32 1.91536 0.00510 0.00000 -0.01434 -0.01447 1.90089 A33 1.99477 -0.01101 0.00000 0.02226 0.02197 2.01674 A34 1.91622 -0.00766 0.00000 -0.03076 -0.03202 1.88420 A35 1.83180 0.00959 0.00000 0.05805 0.05675 1.88855 A36 1.88896 0.00080 0.00000 -0.02587 -0.02454 1.86442 A37 0.86051 0.00000 0.00000 -0.00728 -0.00683 0.85368 A38 0.85612 0.00055 0.00000 -0.00924 -0.00884 0.84728 A39 0.53245 -0.00490 0.00000 0.02304 0.02435 0.55680 A40 0.52798 -0.00402 0.00000 0.00385 0.00522 0.53319 D1 1.97744 -0.00074 0.00000 -0.03426 -0.03465 1.94279 D2 -0.00047 -0.00032 0.00000 0.03224 0.03108 0.03060 D3 -1.12746 0.00204 0.00000 -0.02398 -0.02447 -1.15193 D4 -2.14526 -0.00596 0.00000 -0.01869 -0.01837 -2.16363 D5 2.16001 -0.00553 0.00000 0.04782 0.04736 2.20737 D6 1.03302 -0.00317 0.00000 -0.00841 -0.00819 1.02483 D7 -0.12466 -0.00358 0.00000 -0.02905 -0.02914 -0.15380 D8 -2.10257 -0.00315 0.00000 0.03746 0.03658 -2.06599 D9 3.05363 -0.00079 0.00000 -0.01877 -0.01897 3.03466 D10 3.14104 -0.00037 0.00000 0.03760 0.03867 -3.10347 D11 1.03451 0.00400 0.00000 0.09033 0.09206 1.12657 D12 -1.09090 0.00685 0.00000 0.11920 0.11973 -0.97118 D13 1.04956 -0.00586 0.00000 0.04015 0.04057 1.09013 D14 -1.05697 -0.00150 0.00000 0.09287 0.09396 -0.96301 D15 3.10080 0.00135 0.00000 0.12174 0.12163 -3.06076 D16 -1.05313 -0.00408 0.00000 0.03384 0.03476 -1.01837 D17 3.12352 0.00029 0.00000 0.08657 0.08815 -3.07152 D18 0.99811 0.00314 0.00000 0.11544 0.11582 1.11392 D19 2.08902 0.00213 0.00000 0.03061 0.03043 2.11946 D20 -0.01148 0.00011 0.00000 0.05515 0.05527 0.04379 D21 -2.17828 0.00860 0.00000 0.02719 0.02755 -2.15073 D22 -0.53108 0.00580 0.00000 -0.02501 -0.02441 -0.55548 D23 -3.12164 0.00523 0.00000 -0.00137 -0.00198 -3.12362 D24 -0.00266 0.00335 0.00000 0.00503 0.00558 0.00292 D25 -0.00209 0.00001 0.00000 0.01543 0.01531 0.01321 D26 -2.59266 -0.00056 0.00000 0.03907 0.03773 -2.55492 D27 0.52632 -0.00244 0.00000 0.04547 0.04530 0.57162 D28 2.57429 0.00310 0.00000 -0.03469 -0.03386 2.54043 D29 -0.01627 0.00253 0.00000 -0.01105 -0.01144 -0.02771 D30 3.10271 0.00065 0.00000 -0.00465 -0.00387 3.09884 D31 -1.65583 -0.00277 0.00000 0.13358 0.13280 -1.52303 D32 3.14035 -0.00084 0.00000 0.08472 0.08405 -3.05878 D33 0.96402 -0.00106 0.00000 0.10680 0.10576 1.06978 D34 3.13526 0.00003 0.00000 0.04654 0.04694 -3.10098 D35 1.64825 0.00197 0.00000 -0.00233 -0.00181 1.64644 D36 -0.52807 0.00175 0.00000 0.01975 0.01990 -0.50817 D37 0.51315 -0.00166 0.00000 0.09771 0.09814 0.61129 D38 -0.97386 0.00028 0.00000 0.04884 0.04939 -0.92447 D39 3.13300 0.00006 0.00000 0.07092 0.07110 -3.07908 D40 0.39970 -0.00470 0.00000 0.05900 0.05934 0.45905 D41 -2.70800 -0.00220 0.00000 0.06826 0.06837 -2.63964 D42 -0.00237 0.00003 0.00000 0.01959 0.01945 0.01708 D43 3.13201 0.00005 0.00000 0.07054 0.07034 -3.08083 D44 -0.45272 0.00186 0.00000 0.03568 0.03550 -0.41722 D45 2.18980 0.00455 0.00000 -0.01914 -0.01996 2.16984 D46 -2.20653 -0.00446 0.00000 0.14714 0.14783 -2.05870 D47 0.49192 -0.00265 0.00000 0.11227 0.11299 0.60491 D48 3.13445 0.00004 0.00000 0.05745 0.05752 -3.09121 D49 0.43689 -0.00187 0.00000 0.09540 0.09513 0.53202 D50 3.13535 -0.00006 0.00000 0.06053 0.06029 -3.08755 D51 -0.50532 0.00263 0.00000 0.00571 0.00482 -0.50049 D52 -0.00208 0.00001 0.00000 0.01529 0.01518 0.01311 D53 0.52780 -0.00552 0.00000 0.02877 0.02896 0.55676 D54 -2.57735 -0.00296 0.00000 0.04054 0.04020 -2.53716 D55 -0.52645 0.00241 0.00000 -0.02627 -0.02634 -0.55278 D56 0.00343 -0.00313 0.00000 -0.01278 -0.01256 -0.00913 D57 -3.10172 -0.00056 0.00000 -0.00102 -0.00132 -3.10305 D58 2.59325 0.00042 0.00000 -0.01771 -0.01681 2.57644 D59 3.12313 -0.00511 0.00000 -0.00422 -0.00303 3.12010 D60 0.01798 -0.00255 0.00000 0.00754 0.00821 0.02618 D61 -0.00047 -0.00032 0.00000 0.03201 0.03215 0.03168 D62 2.10554 0.00304 0.00000 -0.01079 -0.01023 2.09531 D63 -2.15100 0.00544 0.00000 -0.02460 -0.02506 -2.17605 D64 -1.98199 0.00054 0.00000 0.07926 0.07919 -1.90280 D65 0.12402 0.00390 0.00000 0.03646 0.03681 0.16083 D66 2.15067 0.00630 0.00000 0.02265 0.02199 2.17265 D67 1.12249 -0.00210 0.00000 0.06697 0.06732 1.18981 D68 -3.05468 0.00126 0.00000 0.02417 0.02494 -3.02974 D69 -1.02803 0.00365 0.00000 0.01036 0.01011 -1.01792 D70 -0.00238 0.00003 0.00000 0.01969 0.01958 0.01720 D71 2.70038 0.00242 0.00000 -0.01121 -0.01167 2.68871 D72 -0.40683 0.00478 0.00000 0.00027 -0.00057 -0.40740 D73 -0.01138 0.00009 0.00000 0.05510 0.05312 0.04174 D74 -2.11680 -0.00199 0.00000 0.09476 0.09240 -2.02440 D75 2.17614 -0.00978 0.00000 0.05606 0.05501 2.23115 D76 3.13068 0.00009 0.00000 0.09003 0.09048 -3.06202 D77 3.10797 0.00035 0.00000 0.16172 0.16107 -3.01414 Item Value Threshold Converged? Maximum Force 0.034229 0.000450 NO RMS Force 0.005943 0.000300 NO Maximum Displacement 0.192635 0.001800 NO RMS Displacement 0.038269 0.001200 NO Predicted change in Energy= 1.753338D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607995 -0.125766 -0.695644 2 6 0 1.909749 0.578866 -0.330169 3 6 0 3.034597 -0.032291 -0.033400 4 6 0 -3.028440 0.000829 0.028739 5 6 0 -1.906222 -0.593614 0.363553 6 6 0 -0.615093 0.148907 0.684937 7 1 0 0.299403 0.258711 -1.675251 8 1 0 1.921511 1.688494 -0.262434 9 1 0 -1.912468 -1.705792 0.362404 10 1 0 -0.856059 1.261304 0.749247 11 1 0 -0.280613 -0.161345 1.681512 12 1 0 0.809000 -1.239331 -0.829137 13 1 0 3.974044 0.432802 0.245841 14 1 0 3.104401 -1.116631 -0.034127 15 1 0 -3.094817 1.083921 -0.029141 16 1 0 -3.966989 -0.479065 -0.226930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524677 0.000000 3 C 2.517082 1.314103 0.000000 4 C 3.710043 4.984842 6.063445 0.000000 5 C 2.768044 4.051863 4.988421 1.313330 0.000000 6 C 1.864777 2.755019 3.724121 2.505348 1.523693 7 H 1.096668 2.122488 3.203379 3.747616 3.122173 8 H 2.281345 1.111756 2.062163 5.237844 4.500158 9 H 3.157322 4.506513 5.237434 2.066225 1.112197 10 H 2.480953 3.046400 4.174101 2.612885 2.166177 11 H 2.538063 3.064712 3.734728 3.210687 2.136932 12 H 1.139408 2.183222 2.653945 4.123093 3.035110 13 H 3.539588 2.148125 1.084827 7.019154 5.970337 14 H 2.766128 2.095124 1.086585 6.234133 5.053518 15 H 3.952010 5.038985 6.230221 1.086666 2.093105 16 H 4.612482 5.972095 7.018494 1.084684 2.146754 6 7 8 9 10 6 C 0.000000 7 H 2.533545 0.000000 8 H 3.114835 2.582938 0.000000 9 H 2.286290 3.592170 5.158585 0.000000 10 H 1.140012 2.866789 2.986785 3.173217 0.000000 11 H 1.096036 3.432306 3.471337 2.605439 1.795601 12 H 2.499533 1.794360 3.182923 3.007281 3.393655 13 H 4.618829 4.150167 2.459268 6.264040 4.926432 14 H 3.994155 3.528862 3.052881 5.066885 4.685456 15 H 2.744666 3.861526 5.058012 3.055120 2.376845 16 H 3.530022 4.565528 6.274871 2.464393 3.695902 11 12 13 14 15 11 H 0.000000 12 H 2.941542 0.000000 13 H 4.529489 3.737528 0.000000 14 H 3.913350 2.432276 1.798723 0.000000 15 H 3.520904 4.612730 7.104109 6.578204 0.000000 16 H 4.163227 4.873471 8.007186 7.102691 1.800758 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650056 -0.207321 -0.636870 2 6 0 1.962785 0.442755 -0.214041 3 6 0 3.019877 -0.211761 0.211438 4 6 0 -3.015361 0.184496 -0.217805 5 6 0 -1.962716 -0.450569 0.244220 6 6 0 -0.654743 0.234794 0.619883 7 1 0 0.442716 0.125569 -1.661017 8 1 0 2.040883 1.551759 -0.217614 9 1 0 -2.040581 -1.557801 0.314632 10 1 0 -0.827665 1.361278 0.592344 11 1 0 -0.418154 -0.024533 1.658185 12 1 0 0.788432 -1.337422 -0.681289 13 1 0 3.963261 0.215221 0.534801 14 1 0 3.019445 -1.295743 0.286600 15 1 0 -3.007117 1.262949 -0.350902 16 1 0 -3.960607 -0.255636 -0.516691 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3017470 1.2630361 1.2621862 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.2500427880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003181 0.001483 0.000551 Ang= -0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.645792719 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007362138 -0.010821972 0.043752304 2 6 0.001065341 0.022917358 0.009948411 3 6 0.012847737 -0.022151445 0.003716111 4 6 -0.014303677 0.020974304 -0.005079623 5 6 0.001017989 -0.024488586 -0.008000123 6 6 0.006793412 0.013859029 -0.046258665 7 1 -0.016469847 -0.000398419 0.016869539 8 1 -0.008607039 -0.022625133 -0.005717477 9 1 0.008203049 0.023483558 0.004112363 10 1 0.013691417 -0.032418094 -0.007505525 11 1 0.015196224 -0.001244210 -0.017245271 12 1 -0.011455246 0.032507107 0.011051961 13 1 -0.011908489 0.005951181 -0.003442381 14 1 -0.003201614 0.006071287 -0.001953064 15 1 0.002851189 -0.006179926 0.001984806 16 1 0.011641692 -0.005436039 0.003766636 ------------------------------------------------------------------- Cartesian Forces: Max 0.046258665 RMS 0.016142681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037516235 RMS 0.006473287 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00176 0.00698 0.00835 0.01096 0.01343 Eigenvalues --- 0.01369 0.01578 0.01729 0.01930 0.02014 Eigenvalues --- 0.02437 0.02945 0.03267 0.04211 0.04793 Eigenvalues --- 0.06359 0.06653 0.07366 0.08456 0.09049 Eigenvalues --- 0.10749 0.11060 0.11542 0.14110 0.14463 Eigenvalues --- 0.15488 0.15578 0.17924 0.23983 0.26924 Eigenvalues --- 0.29438 0.31931 0.33712 0.33719 0.33881 Eigenvalues --- 0.34590 0.34985 0.34986 0.35179 0.35180 Eigenvalues --- 0.40988 0.586681000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D76 D43 D49 D46 D44 1 0.25742 0.24326 0.22577 0.22358 0.21272 D45 D39 D38 D50 D47 1 0.20621 0.20228 0.19997 0.19523 0.19304 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00473 -0.00261 -0.00343 0.00176 2 R2 -0.40293 0.03603 -0.00951 0.00698 3 R3 -0.00166 0.00074 -0.01351 0.00835 4 R4 -0.04669 0.00235 -0.00020 0.01096 5 R5 0.02164 0.00293 0.00735 0.01343 6 R6 -0.14161 0.01638 0.00167 0.01369 7 R7 -0.01826 -0.00106 -0.00267 0.01578 8 R8 0.03433 -0.00811 -0.00467 0.01729 9 R9 -0.00294 0.00052 -0.01862 0.01930 10 R10 -0.00276 0.00042 0.00284 0.02014 11 R11 0.02229 -0.00085 0.00156 0.02437 12 R12 -0.00276 0.00068 0.00715 0.02945 13 R13 -0.00294 -0.00042 0.00161 0.03267 14 R14 -0.00721 -0.00442 -0.02623 0.04211 15 R15 -0.01795 0.00145 -0.03288 0.04793 16 R16 -0.04722 0.00663 -0.00350 0.06359 17 R17 -0.00166 -0.00552 -0.00020 0.06653 18 R18 -0.24571 0.02712 0.00177 0.07366 19 R19 -0.39653 0.02267 0.01318 0.08456 20 A1 0.05291 -0.00781 -0.00187 0.09049 21 A2 -0.02709 0.00150 -0.00234 0.10749 22 A3 -0.01228 0.01283 -0.03759 0.11060 23 A4 -0.06344 -0.00151 -0.00151 0.11542 24 A5 0.01560 0.00013 0.00272 0.14110 25 A6 0.03335 -0.00396 -0.02164 0.14463 26 A7 0.04358 -0.00898 0.00037 0.15488 27 A8 -0.04677 0.01349 -0.00513 0.15578 28 A9 -0.05018 0.01044 -0.00091 0.17924 29 A10 0.04816 -0.00943 0.00999 0.23983 30 A11 0.00745 -0.00178 -0.00221 0.26924 31 A12 -0.02128 0.00052 -0.02096 0.29438 32 A13 -0.03515 0.00784 0.00202 0.31931 33 A14 -0.04458 -0.00075 -0.00257 0.33712 34 A15 0.00623 0.00213 -0.01515 0.33719 35 A16 -0.03594 0.01361 -0.00112 0.33881 36 A17 0.01997 -0.00968 0.00045 0.34590 37 A18 0.03802 -0.00135 -0.00421 0.34985 38 A19 -0.04039 0.00699 -0.00745 0.34986 39 A20 0.02260 0.00253 -0.00747 0.35179 40 A21 -0.03584 -0.00779 -0.00962 0.35180 41 A22 0.00311 -0.00019 0.00489 0.40988 42 A23 -0.03863 -0.00179 0.00118 0.58668 43 A24 0.03525 0.00211 0.000001000.00000 44 A25 0.05340 -0.00859 0.000001000.00000 45 A26 -0.06404 -0.00282 0.000001000.00000 46 A27 -0.03608 0.01038 0.000001000.00000 47 A28 0.01383 -0.01317 0.000001000.00000 48 A29 0.03575 0.00623 0.000001000.00000 49 A30 -0.04858 0.00742 0.000001000.00000 50 A31 0.07023 0.00856 0.000001000.00000 51 A32 -0.01509 -0.00826 0.000001000.00000 52 A33 -0.07850 0.00394 0.000001000.00000 53 A34 -0.02472 0.01391 0.000001000.00000 54 A35 0.06612 -0.00673 0.000001000.00000 55 A36 -0.01815 -0.01075 0.000001000.00000 56 A37 0.01117 0.00453 0.000001000.00000 57 A38 0.02596 -0.00531 0.000001000.00000 58 A39 -0.01431 0.01104 0.000001000.00000 59 A40 -0.04487 0.00274 0.000001000.00000 60 D1 0.07887 0.06475 0.000001000.00000 61 D2 0.05376 0.06876 0.000001000.00000 62 D3 0.05619 0.07332 0.000001000.00000 63 D4 0.01708 0.05915 0.000001000.00000 64 D5 -0.00802 0.06316 0.000001000.00000 65 D6 -0.00559 0.06772 0.000001000.00000 66 D7 0.03568 0.06173 0.000001000.00000 67 D8 0.01058 0.06574 0.000001000.00000 68 D9 0.01301 0.07031 0.000001000.00000 69 D10 0.06368 0.08696 0.000001000.00000 70 D11 0.06209 0.07009 0.000001000.00000 71 D12 0.14994 0.08760 0.000001000.00000 72 D13 0.10099 0.09171 0.000001000.00000 73 D14 0.09939 0.07484 0.000001000.00000 74 D15 0.18725 0.09235 0.000001000.00000 75 D16 0.09026 0.09789 0.000001000.00000 76 D17 0.08867 0.08102 0.000001000.00000 77 D18 0.17653 0.09853 0.000001000.00000 78 D19 0.12730 0.04888 0.000001000.00000 79 D20 0.06066 0.05048 0.000001000.00000 80 D21 0.10711 0.05492 0.000001000.00000 81 D22 0.05458 0.03940 0.000001000.00000 82 D23 0.01015 0.01640 0.000001000.00000 83 D24 -0.01930 0.01919 0.000001000.00000 84 D25 0.01345 0.05286 0.000001000.00000 85 D26 -0.03097 0.02986 0.000001000.00000 86 D27 -0.06043 0.03265 0.000001000.00000 87 D28 0.07524 0.03135 0.000001000.00000 88 D29 0.03081 0.00835 0.000001000.00000 89 D30 0.00136 0.01114 0.000001000.00000 90 D31 0.01014 0.17112 0.000001000.00000 91 D32 0.14619 0.18810 0.000001000.00000 92 D33 0.12084 0.19041 0.000001000.00000 93 D34 0.04051 0.16276 0.000001000.00000 94 D35 0.17656 0.17973 0.000001000.00000 95 D36 0.15121 0.18204 0.000001000.00000 96 D37 -0.02218 0.18299 0.000001000.00000 97 D38 0.11388 0.19997 0.000001000.00000 98 D39 0.08853 0.20228 0.000001000.00000 99 D40 -0.02389 0.06717 0.000001000.00000 100 D41 -0.04579 0.07525 0.000001000.00000 101 D42 0.02446 0.05504 0.000001000.00000 102 D43 0.06189 0.24326 0.000001000.00000 103 D44 0.11749 0.21272 0.000001000.00000 104 D45 0.21217 0.20621 0.000001000.00000 105 D46 -0.09545 0.22358 0.000001000.00000 106 D47 -0.03985 0.19304 0.000001000.00000 107 D48 0.05482 0.18653 0.000001000.00000 108 D49 0.00042 0.22577 0.000001000.00000 109 D50 0.05602 0.19523 0.000001000.00000 110 D51 0.15070 0.18872 0.000001000.00000 111 D52 0.01350 0.05248 0.000001000.00000 112 D53 -0.06509 0.04320 0.000001000.00000 113 D54 -0.08860 0.03124 0.000001000.00000 114 D55 0.08143 0.01520 0.000001000.00000 115 D56 0.00284 0.00592 0.000001000.00000 116 D57 -0.02067 -0.00603 0.000001000.00000 117 D58 0.05144 0.03033 0.000001000.00000 118 D59 -0.02715 0.02105 0.000001000.00000 119 D60 -0.05066 0.00910 0.000001000.00000 120 D61 0.05716 0.07243 0.000001000.00000 121 D62 0.06401 0.07521 0.000001000.00000 122 D63 0.06394 0.06635 0.000001000.00000 123 D64 -0.04483 0.06596 0.000001000.00000 124 D65 -0.03798 0.06874 0.000001000.00000 125 D66 -0.03805 0.05988 0.000001000.00000 126 D67 -0.01845 0.07819 0.000001000.00000 127 D68 -0.01160 0.08097 0.000001000.00000 128 D69 -0.01167 0.07211 0.000001000.00000 129 D70 0.02433 0.05562 0.000001000.00000 130 D71 0.12925 0.06651 0.000001000.00000 131 D72 0.10515 0.05571 0.000001000.00000 132 D73 0.05516 0.04736 0.000001000.00000 133 D74 -0.00633 0.03386 0.000001000.00000 134 D75 -0.06167 0.04026 0.000001000.00000 135 D76 0.11210 0.25742 0.000001000.00000 136 D77 0.16777 0.14626 0.000001000.00000 RFO step: Lambda0=4.418714817D-03 Lambda=-4.73744274D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.04894740 RMS(Int)= 0.00178115 Iteration 2 RMS(Cart)= 0.00148631 RMS(Int)= 0.00066459 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00066459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88122 0.00383 0.00000 0.00039 0.00114 2.88236 R2 3.52392 -0.03752 0.00000 -0.16168 -0.16184 3.36208 R3 2.07240 -0.01057 0.00000 -0.01207 -0.01207 2.06033 R4 2.15317 -0.00779 0.00000 -0.03081 -0.03019 2.12298 R5 2.48330 0.00272 0.00000 0.00456 0.00513 2.48842 R6 7.65691 -0.00670 0.00000 -0.05966 -0.05922 7.59770 R7 2.10092 -0.01311 0.00000 -0.02575 -0.02484 2.07608 R8 11.45825 -0.00172 0.00000 -0.04189 -0.04223 11.41602 R9 2.05003 -0.00865 0.00000 -0.01103 -0.01103 2.03900 R10 2.05335 -0.00626 0.00000 -0.00976 -0.00976 2.04358 R11 2.48183 0.00400 0.00000 0.00130 0.00198 2.48382 R12 2.05350 -0.00644 0.00000 -0.00953 -0.00953 2.04397 R13 2.04976 -0.00856 0.00000 -0.01185 -0.01185 2.03791 R14 2.87936 0.00563 0.00000 -0.00032 0.00051 2.87987 R15 2.10175 -0.01343 0.00000 -0.02346 -0.02256 2.07919 R16 2.15431 -0.00861 0.00000 -0.02703 -0.02650 2.12781 R17 2.07121 -0.01069 0.00000 -0.01731 -0.01731 2.05389 R18 9.74831 -0.01520 0.00000 -0.09250 -0.09340 9.65491 R19 6.41308 -0.03220 0.00000 -0.17370 -0.17438 6.23870 A1 1.89068 0.00468 0.00000 0.01756 0.01825 1.90892 A2 1.86747 0.00736 0.00000 0.02116 0.02030 1.88777 A3 1.90618 -0.00768 0.00000 0.00193 0.00176 1.90795 A4 2.00989 -0.01172 0.00000 -0.05023 -0.05009 1.95980 A5 1.92453 0.00433 0.00000 0.00232 0.00197 1.92649 A6 1.86254 0.00283 0.00000 0.00922 0.00924 1.87178 A7 2.17734 -0.00016 0.00000 -0.00192 -0.00168 2.17565 A8 0.45837 -0.00572 0.00000 -0.01636 -0.01573 0.44264 A9 2.07705 0.00069 0.00000 -0.00364 -0.00301 2.07405 A10 2.25610 -0.00077 0.00000 0.00334 0.00347 2.25957 A11 2.02792 -0.00068 0.00000 0.00506 0.00415 2.03207 A12 1.86330 0.00282 0.00000 -0.00357 -0.00296 1.86033 A13 0.54302 0.00010 0.00000 -0.00284 -0.00162 0.54141 A14 2.21431 -0.00460 0.00000 -0.02454 -0.02544 2.18888 A15 2.11642 -0.00036 0.00000 0.00398 0.00447 2.12090 A16 2.60793 -0.00351 0.00000 -0.01051 -0.01101 2.59692 A17 1.64055 -0.00119 0.00000 -0.00208 -0.00229 1.63826 A18 1.95237 0.00494 0.00000 0.02045 0.02083 1.97319 A19 0.54662 -0.00054 0.00000 -0.00456 -0.00331 0.54331 A20 1.63682 -0.00064 0.00000 0.00842 0.00803 1.64485 A21 2.60682 -0.00359 0.00000 -0.02689 -0.02710 2.57972 A22 2.11403 -0.00043 0.00000 0.00292 0.00357 2.11760 A23 2.21330 -0.00409 0.00000 -0.02509 -0.02623 2.18707 A24 1.95580 0.00449 0.00000 0.02215 0.02265 1.97846 A25 2.25250 -0.00013 0.00000 0.00505 0.00517 2.25767 A26 0.44424 -0.00520 0.00000 -0.02586 -0.02538 0.41886 A27 1.86970 0.00250 0.00000 0.00229 0.00263 1.87233 A28 2.16188 0.00028 0.00000 -0.00170 -0.00134 2.16054 A29 2.03482 -0.00110 0.00000 0.00939 0.00839 2.04322 A30 2.08551 0.00070 0.00000 -0.00757 -0.00691 2.07860 A31 1.90482 0.00416 0.00000 0.02709 0.02799 1.93281 A32 1.90089 0.00537 0.00000 0.00066 0.00000 1.90089 A33 2.01674 -0.01170 0.00000 -0.04545 -0.04561 1.97113 A34 1.88420 -0.00748 0.00000 0.00496 0.00383 1.88803 A35 1.88855 0.00745 0.00000 0.01233 0.01317 1.90172 A36 1.86442 0.00204 0.00000 0.00252 0.00199 1.86641 A37 0.85368 -0.00030 0.00000 0.00663 0.00826 0.86194 A38 0.84728 0.00001 0.00000 0.00079 0.00269 0.84997 A39 0.55680 -0.00498 0.00000 -0.00964 -0.00917 0.54763 A40 0.53319 -0.00394 0.00000 -0.01124 -0.01105 0.52214 D1 1.94279 -0.00132 0.00000 0.05824 0.05862 2.00141 D2 0.03060 0.00021 0.00000 0.04731 0.04719 0.07779 D3 -1.15193 0.00252 0.00000 0.07142 0.07102 -1.08091 D4 -2.16363 -0.00820 0.00000 0.02089 0.02126 -2.14237 D5 2.20737 -0.00667 0.00000 0.00996 0.00982 2.21719 D6 1.02483 -0.00436 0.00000 0.03407 0.03365 1.05849 D7 -0.15380 -0.00485 0.00000 0.04385 0.04408 -0.10972 D8 -2.06599 -0.00332 0.00000 0.03292 0.03264 -2.03335 D9 3.03466 -0.00101 0.00000 0.05703 0.05648 3.09113 D10 -3.10347 -0.00023 0.00000 0.05775 0.05592 -3.04755 D11 1.12657 0.00332 0.00000 0.03601 0.03493 1.16150 D12 -0.97118 0.00452 0.00000 0.06289 0.06193 -0.90925 D13 1.09013 -0.00546 0.00000 0.05043 0.04971 1.13984 D14 -0.96301 -0.00190 0.00000 0.02869 0.02872 -0.93429 D15 -3.06076 -0.00071 0.00000 0.05558 0.05572 -3.00504 D16 -1.01837 -0.00418 0.00000 0.07220 0.07065 -0.94772 D17 -3.07152 -0.00062 0.00000 0.05047 0.04967 -3.02185 D18 1.11392 0.00057 0.00000 0.07735 0.07666 1.19059 D19 2.11946 0.00348 0.00000 0.05706 0.05832 2.17778 D20 0.04379 -0.00013 0.00000 0.03297 0.03357 0.07736 D21 -2.15073 0.00976 0.00000 0.08764 0.08810 -2.06263 D22 -0.55548 0.00751 0.00000 0.05942 0.05849 -0.49700 D23 -3.12362 0.00688 0.00000 0.03346 0.03211 -3.09152 D24 0.00292 0.00430 0.00000 0.02346 0.02305 0.02597 D25 0.01321 0.00005 0.00000 0.03749 0.03738 0.05059 D26 -2.55492 -0.00057 0.00000 0.01153 0.01100 -2.54393 D27 0.57162 -0.00316 0.00000 0.00153 0.00194 0.57356 D28 2.54043 0.00380 0.00000 0.04638 0.04619 2.58662 D29 -0.02771 0.00318 0.00000 0.02041 0.01981 -0.00790 D30 3.09884 0.00059 0.00000 0.01041 0.01075 3.10959 D31 -1.52303 -0.00333 0.00000 0.09060 0.09056 -1.43247 D32 -3.05878 0.00030 0.00000 0.12850 0.12921 -2.92958 D33 1.06978 -0.00097 0.00000 0.12670 0.12652 1.19630 D34 -3.10098 0.00008 0.00000 0.11508 0.11493 -2.98605 D35 1.64644 0.00372 0.00000 0.15299 0.15358 1.80002 D36 -0.50817 0.00244 0.00000 0.15118 0.15089 -0.35728 D37 0.61129 -0.00257 0.00000 0.10471 0.10506 0.71635 D38 -0.92447 0.00106 0.00000 0.14262 0.14371 -0.78076 D39 -3.07908 -0.00021 0.00000 0.14081 0.14102 -2.93806 D40 0.45905 -0.00567 0.00000 0.01742 0.01766 0.47670 D41 -2.63964 -0.00217 0.00000 0.02965 0.02918 -2.61045 D42 0.01708 -0.00015 0.00000 0.03828 0.03770 0.05478 D43 -3.08083 0.00017 0.00000 0.17237 0.17236 -2.90847 D44 -0.41722 0.00245 0.00000 0.16765 0.16752 -0.24970 D45 2.16984 0.00564 0.00000 0.19551 0.19450 2.36434 D46 -2.05870 -0.00549 0.00000 0.10761 0.10855 -1.95015 D47 0.60491 -0.00321 0.00000 0.10289 0.10371 0.70862 D48 -3.09121 -0.00001 0.00000 0.13075 0.13069 -2.96053 D49 0.53202 -0.00238 0.00000 0.14173 0.14199 0.67400 D50 -3.08755 -0.00010 0.00000 0.13701 0.13714 -2.95041 D51 -0.50049 0.00310 0.00000 0.16487 0.16413 -0.33637 D52 0.01311 0.00006 0.00000 0.03725 0.03734 0.05045 D53 0.55676 -0.00650 0.00000 0.00293 0.00355 0.56031 D54 -2.53716 -0.00342 0.00000 0.00029 0.00006 -2.53710 D55 -0.55278 0.00300 0.00000 0.03070 0.03037 -0.52241 D56 -0.00913 -0.00356 0.00000 -0.00363 -0.00342 -0.01255 D57 -3.10305 -0.00048 0.00000 -0.00627 -0.00691 -3.10996 D58 2.57644 0.00024 0.00000 0.02889 0.02963 2.60607 D59 3.12010 -0.00632 0.00000 -0.00543 -0.00416 3.11594 D60 0.02618 -0.00324 0.00000 -0.00807 -0.00766 0.01852 D61 0.03168 0.00017 0.00000 0.04977 0.05104 0.08272 D62 2.09531 0.00465 0.00000 0.06840 0.06930 2.16461 D63 -2.17605 0.00701 0.00000 0.08024 0.08055 -2.09550 D64 -1.90280 0.00061 0.00000 0.03250 0.03259 -1.87021 D65 0.16083 0.00508 0.00000 0.05113 0.05085 0.21168 D66 2.17265 0.00744 0.00000 0.06297 0.06210 2.23475 D67 1.18981 -0.00261 0.00000 0.03565 0.03655 1.22636 D68 -3.02974 0.00187 0.00000 0.05428 0.05481 -2.97493 D69 -1.01792 0.00423 0.00000 0.06612 0.06606 -0.95186 D70 0.01720 -0.00015 0.00000 0.03866 0.03827 0.05547 D71 2.68871 0.00204 0.00000 0.06835 0.06824 2.75695 D72 -0.40740 0.00498 0.00000 0.06569 0.06478 -0.34263 D73 0.04174 -0.00004 0.00000 0.03117 0.03151 0.07325 D74 -2.02440 -0.00376 0.00000 -0.00432 -0.00429 -2.02869 D75 2.23115 -0.00975 0.00000 -0.02239 -0.02261 2.20854 D76 -3.06202 -0.00032 0.00000 0.17903 0.17853 -2.88350 D77 -3.01414 -0.00042 0.00000 0.09402 0.09421 -2.91993 Item Value Threshold Converged? Maximum Force 0.037516 0.000450 NO RMS Force 0.006473 0.000300 NO Maximum Displacement 0.213246 0.001800 NO RMS Displacement 0.048752 0.001200 NO Predicted change in Energy=-1.888318D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581346 -0.094170 -0.654939 2 6 0 1.901374 0.575358 -0.286506 3 6 0 3.027193 -0.066676 -0.053417 4 6 0 -3.013500 -0.021401 0.000069 5 6 0 -1.889274 -0.590855 0.373471 6 6 0 -0.600872 0.175769 0.646915 7 1 0 0.247097 0.315366 -1.608495 8 1 0 1.922601 1.665197 -0.149589 9 1 0 -1.885003 -1.688510 0.448991 10 1 0 -0.848308 1.273251 0.693424 11 1 0 -0.223690 -0.105569 1.626649 12 1 0 0.752134 -1.194164 -0.806426 13 1 0 3.956230 0.390311 0.250352 14 1 0 3.091313 -1.143150 -0.134396 15 1 0 -3.086606 1.050502 -0.124768 16 1 0 -3.932035 -0.541258 -0.221335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525282 0.000000 3 C 2.518879 1.316817 0.000000 4 C 3.654758 4.959258 6.041100 0.000000 5 C 2.721817 4.020527 4.962726 1.314379 0.000000 6 C 1.779138 2.700404 3.702985 2.505606 1.523964 7 H 1.090280 2.133514 3.208296 3.651353 3.051804 8 H 2.269299 1.098612 2.056395 5.218439 4.460242 9 H 3.137429 4.472438 5.197348 2.062593 1.100258 10 H 2.394125 3.001345 4.168056 2.616280 2.158905 11 H 2.419475 2.939341 3.659560 3.230462 2.140123 12 H 1.123434 2.173080 2.648423 4.025644 2.955195 13 H 3.527621 2.131875 1.078991 6.986364 5.928555 14 H 2.769704 2.095796 1.081418 6.208474 5.036786 15 H 3.878818 5.013170 6.215442 1.081621 2.091865 16 H 4.556151 5.939676 6.977413 1.078414 2.128175 6 7 8 9 10 6 C 0.000000 7 H 2.413589 0.000000 8 H 3.036566 2.599570 0.000000 9 H 2.272378 3.576956 5.109158 0.000000 10 H 1.125991 2.723286 2.922710 3.147461 0.000000 11 H 1.086874 3.296207 3.301091 2.579251 1.778258 12 H 2.412372 1.782430 3.158698 2.962252 3.301379 13 H 4.579352 4.149529 2.433297 6.203301 4.905046 14 H 3.997777 3.519915 3.041864 5.039988 4.695199 15 H 2.745820 3.722290 5.046843 3.045527 2.393540 16 H 3.516338 4.485885 6.257025 2.440464 3.693048 11 12 13 14 15 11 H 0.000000 12 H 2.838507 0.000000 13 H 4.428524 3.727408 0.000000 14 H 3.894496 2.434335 1.802114 0.000000 15 H 3.549683 4.498790 7.083650 6.555829 0.000000 16 H 4.166136 4.765507 7.957074 7.049628 1.804931 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618339 -0.145598 -0.612087 2 6 0 1.949348 0.450398 -0.165219 3 6 0 3.012676 -0.253766 0.162643 4 6 0 -3.001592 0.168286 -0.218604 5 6 0 -1.945058 -0.459540 0.247404 6 6 0 -0.632657 0.232702 0.595070 7 1 0 0.378711 0.257758 -1.596258 8 1 0 2.030542 1.540140 -0.052005 9 1 0 -2.016279 -1.552869 0.348032 10 1 0 -0.812079 1.344300 0.598676 11 1 0 -0.343932 -0.044705 1.605505 12 1 0 0.728666 -1.257801 -0.725816 13 1 0 3.945410 0.152714 0.521812 14 1 0 3.013371 -1.333952 0.111028 15 1 0 -2.997078 1.238856 -0.372762 16 1 0 -3.933672 -0.299326 -0.493455 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9322658 1.2822209 1.2780746 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.9869413510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 -0.021834 -0.002044 0.000191 Ang= -2.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721956. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665969889 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011609622 -0.005735931 0.038891254 2 6 0.001913662 0.012437600 0.010543089 3 6 0.004986246 -0.015475139 0.001159241 4 6 -0.008269502 0.014683920 -0.004244985 5 6 0.002486793 -0.016234803 -0.006274558 6 6 0.009951329 0.010094833 -0.041740310 7 1 -0.011743486 0.000049712 0.010890259 8 1 -0.008220540 -0.014192570 -0.005572360 9 1 0.007113888 0.016512482 0.002176522 10 1 0.011013083 -0.025062001 -0.005907379 11 1 0.011683712 -0.002454943 -0.009703463 12 1 -0.008375341 0.024384269 0.009051784 13 1 -0.006854714 0.005421811 -0.002816547 14 1 -0.002436105 0.003207251 -0.000898718 15 1 0.001846625 -0.003236598 0.001715045 16 1 0.006513972 -0.004399892 0.002731124 ------------------------------------------------------------------- Cartesian Forces: Max 0.041740310 RMS 0.012590835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032854741 RMS 0.005001800 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00070 0.00708 0.00851 0.01105 0.01356 Eigenvalues --- 0.01361 0.01541 0.01723 0.01898 0.02006 Eigenvalues --- 0.02433 0.02912 0.03375 0.04174 0.04697 Eigenvalues --- 0.06304 0.06689 0.07472 0.08459 0.09107 Eigenvalues --- 0.11073 0.11240 0.11889 0.14221 0.14525 Eigenvalues --- 0.15498 0.15606 0.17953 0.23678 0.26780 Eigenvalues --- 0.29469 0.31869 0.33711 0.33726 0.33828 Eigenvalues --- 0.34528 0.34985 0.34987 0.35179 0.35183 Eigenvalues --- 0.41014 0.585851000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 D33 D31 D43 D76 1 0.24215 0.23555 0.23526 0.23349 0.22619 D32 D49 D47 D44 D39 1 0.22045 0.21867 0.19941 0.19075 0.17853 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00716 -0.00278 -0.00013 0.00070 2 R2 -0.37904 0.00206 -0.00514 0.00708 3 R3 -0.00177 -0.00001 0.01367 0.00851 4 R4 -0.04898 0.00009 -0.00095 0.01105 5 R5 0.01866 0.00257 0.00787 0.01356 6 R6 -0.15314 -0.00939 0.00312 0.01361 7 R7 -0.01986 -0.00034 -0.00186 0.01541 8 R8 0.00303 -0.06602 -0.00529 0.01723 9 R9 -0.00291 0.00134 -0.01873 0.01898 10 R10 -0.00276 0.00119 0.00328 0.02006 11 R11 0.02181 0.00422 0.00111 0.02433 12 R12 -0.00276 0.00079 0.00666 0.02912 13 R13 -0.00290 0.00169 0.00093 0.03375 14 R14 -0.01309 0.00188 -0.02323 0.04174 15 R15 -0.01861 -0.00078 -0.02532 0.04697 16 R16 -0.05037 -0.00086 -0.00234 0.06304 17 R17 -0.00175 0.00048 -0.00012 0.06689 18 R18 -0.26137 0.01599 0.00058 0.07472 19 R19 -0.39061 -0.00901 0.00866 0.08459 20 A1 0.04674 -0.00359 -0.00019 0.09107 21 A2 -0.03087 0.00704 -0.02796 0.11073 22 A3 -0.00729 -0.00498 -0.00217 0.11240 23 A4 -0.06059 -0.00255 -0.00325 0.11889 24 A5 0.01348 -0.00025 0.00337 0.14221 25 A6 0.03779 0.00447 -0.01527 0.14525 26 A7 0.03912 0.00520 0.00014 0.15498 27 A8 -0.03853 0.00832 -0.00351 0.15606 28 A9 -0.04691 -0.00740 -0.00091 0.17953 29 A10 0.04299 -0.02725 0.00675 0.23678 30 A11 0.00907 0.00185 -0.00538 0.26780 31 A12 -0.02067 0.01276 -0.01224 0.29469 32 A13 -0.03138 0.02366 0.00261 0.31869 33 A14 -0.04838 -0.00431 -0.00278 0.33711 34 A15 0.00781 0.00476 -0.00697 0.33726 35 A16 -0.03929 0.01586 -0.00122 0.33828 36 A17 0.02055 -0.02024 -0.00064 0.34528 37 A18 0.04016 -0.00048 -0.00193 0.34985 38 A19 -0.03486 0.01220 -0.00395 0.34987 39 A20 0.02157 -0.00090 -0.00165 0.35179 40 A21 -0.03777 -0.01079 -0.00579 0.35183 41 A22 0.00641 -0.00259 0.00336 0.41014 42 A23 -0.04465 0.00234 -0.00221 0.58585 43 A24 0.03802 0.00033 0.000001000.00000 44 A25 0.04647 -0.01576 0.000001000.00000 45 A26 -0.05963 0.00216 0.000001000.00000 46 A27 -0.03609 0.01280 0.000001000.00000 47 A28 0.00950 -0.00897 0.000001000.00000 48 A29 0.03852 0.00194 0.000001000.00000 49 A30 -0.04699 0.00711 0.000001000.00000 50 A31 0.06811 0.00282 0.000001000.00000 51 A32 -0.01936 -0.00218 0.000001000.00000 52 A33 -0.07939 -0.00170 0.000001000.00000 53 A34 -0.02409 -0.00419 0.000001000.00000 54 A35 0.07313 0.00550 0.000001000.00000 55 A36 -0.02060 -0.00057 0.000001000.00000 56 A37 0.01338 -0.00142 0.000001000.00000 57 A38 0.02877 -0.00140 0.000001000.00000 58 A39 -0.00862 0.00640 0.000001000.00000 59 A40 -0.04112 0.00466 0.000001000.00000 60 D1 0.07911 0.00578 0.000001000.00000 61 D2 0.05517 0.08011 0.000001000.00000 62 D3 0.05217 0.01304 0.000001000.00000 63 D4 0.01424 0.00487 0.000001000.00000 64 D5 -0.00970 0.07920 0.000001000.00000 65 D6 -0.01271 0.01213 0.000001000.00000 66 D7 0.03812 0.01140 0.000001000.00000 67 D8 0.01418 0.08573 0.000001000.00000 68 D9 0.01118 0.01866 0.000001000.00000 69 D10 0.06005 0.09852 0.000001000.00000 70 D11 0.06076 0.10332 0.000001000.00000 71 D12 0.14884 0.10655 0.000001000.00000 72 D13 0.10623 0.09373 0.000001000.00000 73 D14 0.10694 0.09853 0.000001000.00000 74 D15 0.19502 0.10176 0.000001000.00000 75 D16 0.08917 0.08992 0.000001000.00000 76 D17 0.08988 0.09472 0.000001000.00000 77 D18 0.17796 0.09795 0.000001000.00000 78 D19 0.12850 0.05277 0.000001000.00000 79 D20 0.06698 0.06053 0.000001000.00000 80 D21 0.10897 0.06095 0.000001000.00000 81 D22 0.04749 0.03612 0.000001000.00000 82 D23 -0.00032 0.02201 0.000001000.00000 83 D24 -0.02244 0.02048 0.000001000.00000 84 D25 0.01413 0.04983 0.000001000.00000 85 D26 -0.03367 0.03573 0.000001000.00000 86 D27 -0.05579 0.03419 0.000001000.00000 87 D28 0.07209 0.02873 0.000001000.00000 88 D29 0.02428 0.01462 0.000001000.00000 89 D30 0.00216 0.01308 0.000001000.00000 90 D31 0.01312 0.23526 0.000001000.00000 91 D32 0.15435 0.22045 0.000001000.00000 92 D33 0.12471 0.23555 0.000001000.00000 93 D34 0.04023 0.15728 0.000001000.00000 94 D35 0.18146 0.14247 0.000001000.00000 95 D36 0.15181 0.15758 0.000001000.00000 96 D37 -0.01904 0.17824 0.000001000.00000 97 D38 0.12219 0.16343 0.000001000.00000 98 D39 0.09254 0.17853 0.000001000.00000 99 D40 -0.01309 0.06992 0.000001000.00000 100 D41 -0.03906 0.07644 0.000001000.00000 101 D42 0.02557 0.04717 0.000001000.00000 102 D43 0.06471 0.23349 0.000001000.00000 103 D44 0.11821 0.19075 0.000001000.00000 104 D45 0.21097 0.15789 0.000001000.00000 105 D46 -0.09034 0.24215 0.000001000.00000 106 D47 -0.03683 0.19941 0.000001000.00000 107 D48 0.05593 0.16655 0.000001000.00000 108 D49 0.00587 0.21867 0.000001000.00000 109 D50 0.05937 0.17592 0.000001000.00000 110 D51 0.15213 0.14307 0.000001000.00000 111 D52 0.01445 0.05110 0.000001000.00000 112 D53 -0.06272 0.05107 0.000001000.00000 113 D54 -0.08904 0.04893 0.000001000.00000 114 D55 0.07880 -0.00052 0.000001000.00000 115 D56 0.00163 -0.00055 0.000001000.00000 116 D57 -0.02468 -0.00270 0.000001000.00000 117 D58 0.05654 0.00714 0.000001000.00000 118 D59 -0.02063 0.00711 0.000001000.00000 119 D60 -0.04694 0.00496 0.000001000.00000 120 D61 0.06400 0.08633 0.000001000.00000 121 D62 0.06557 0.08273 0.000001000.00000 122 D63 0.06705 0.08271 0.000001000.00000 123 D64 -0.04096 0.10626 0.000001000.00000 124 D65 -0.03939 0.10267 0.000001000.00000 125 D66 -0.03791 0.10265 0.000001000.00000 126 D67 -0.01208 0.10832 0.000001000.00000 127 D68 -0.01051 0.10472 0.000001000.00000 128 D69 -0.00903 0.10470 0.000001000.00000 129 D70 0.02481 0.04779 0.000001000.00000 130 D71 0.12681 0.04149 0.000001000.00000 131 D72 0.10042 0.03987 0.000001000.00000 132 D73 0.05839 0.05712 0.000001000.00000 133 D74 0.00169 0.05746 0.000001000.00000 134 D75 -0.06074 0.05347 0.000001000.00000 135 D76 0.11508 0.22619 0.000001000.00000 136 D77 0.17671 0.17388 0.000001000.00000 RFO step: Lambda0=7.200144845D-04 Lambda=-3.69377459D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.07604219 RMS(Int)= 0.04289117 Iteration 2 RMS(Cart)= 0.03368878 RMS(Int)= 0.00298407 Iteration 3 RMS(Cart)= 0.00072570 RMS(Int)= 0.00291634 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00291634 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00291634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88236 0.00294 0.00000 -0.00427 -0.00039 2.88197 R2 3.36208 -0.03285 0.00000 -0.10721 -0.11118 3.25091 R3 2.06033 -0.00591 0.00000 -0.00380 -0.00380 2.05653 R4 2.12298 -0.00415 0.00000 -0.01513 -0.01106 2.11193 R5 2.48842 0.00089 0.00000 0.00441 0.00718 2.49560 R6 7.59770 -0.00723 0.00000 -0.06516 -0.06268 7.53502 R7 2.07608 -0.00731 0.00000 -0.01007 -0.00548 2.07059 R8 11.41602 -0.00274 0.00000 -0.13831 -0.14033 11.27569 R9 2.03900 -0.00440 0.00000 -0.00115 -0.00115 2.03784 R10 2.04358 -0.00327 0.00000 -0.00161 -0.00161 2.04197 R11 2.48382 0.00394 0.00000 0.00812 0.01245 2.49627 R12 2.04397 -0.00353 0.00000 -0.00235 -0.00235 2.04161 R13 2.03791 -0.00399 0.00000 -0.00030 -0.00030 2.03760 R14 2.87987 0.00562 0.00000 0.00511 0.00934 2.88922 R15 2.07919 -0.00823 0.00000 -0.01126 -0.00713 2.07206 R16 2.12781 -0.00590 0.00000 -0.01748 -0.01402 2.11379 R17 2.05389 -0.00406 0.00000 -0.00128 -0.00128 2.05261 R18 9.65491 -0.01197 0.00000 -0.04235 -0.04610 9.60881 R19 6.23870 -0.02601 0.00000 -0.12380 -0.12741 6.11129 A1 1.90892 0.00379 0.00000 0.00641 0.01022 1.91914 A2 1.88777 0.00493 0.00000 0.01971 0.01844 1.90621 A3 1.90795 -0.00572 0.00000 -0.01124 -0.01340 1.89455 A4 1.95980 -0.00831 0.00000 -0.02623 -0.02698 1.93282 A5 1.92649 0.00301 0.00000 -0.00093 -0.00114 1.92536 A6 1.87178 0.00221 0.00000 0.01271 0.01320 1.88498 A7 2.17565 0.00026 0.00000 0.01158 0.01152 2.18717 A8 0.44264 -0.00505 0.00000 -0.00180 0.00311 0.44575 A9 2.07405 -0.00045 0.00000 -0.02041 -0.01658 2.05747 A10 2.25957 -0.00067 0.00000 -0.03975 -0.03798 2.22159 A11 2.03207 0.00003 0.00000 0.00809 0.00446 2.03654 A12 1.86033 0.00183 0.00000 0.01842 0.02028 1.88061 A13 0.54141 0.00023 0.00000 0.03474 0.04038 0.58178 A14 2.18888 -0.00338 0.00000 -0.02015 -0.02421 2.16467 A15 2.12090 -0.00031 0.00000 0.00950 0.01222 2.13312 A16 2.59692 -0.00227 0.00000 0.01659 0.01615 2.61307 A17 1.63826 -0.00113 0.00000 -0.03107 -0.03268 1.60558 A18 1.97319 0.00366 0.00000 0.01051 0.01189 1.98509 A19 0.54331 -0.00105 0.00000 0.01351 0.02041 0.56372 A20 1.64485 -0.00003 0.00000 0.00352 0.00192 1.64677 A21 2.57972 -0.00277 0.00000 -0.02957 -0.03054 2.54918 A22 2.11760 -0.00045 0.00000 -0.00260 0.00004 2.11763 A23 2.18707 -0.00268 0.00000 -0.00860 -0.01217 2.17490 A24 1.97846 0.00311 0.00000 0.01127 0.01219 1.99065 A25 2.25767 0.00061 0.00000 -0.01845 -0.01754 2.24012 A26 0.41886 -0.00413 0.00000 -0.00865 -0.00438 0.41448 A27 1.87233 0.00122 0.00000 0.01691 0.01853 1.89086 A28 2.16054 0.00105 0.00000 -0.00943 -0.00966 2.15088 A29 2.04322 -0.00082 0.00000 0.00593 0.00287 2.04609 A30 2.07860 -0.00032 0.00000 0.00358 0.00702 2.08562 A31 1.93281 0.00286 0.00000 0.01367 0.01860 1.95141 A32 1.90089 0.00417 0.00000 -0.00070 -0.00039 1.90049 A33 1.97113 -0.00854 0.00000 -0.02503 -0.02633 1.94480 A34 1.88803 -0.00560 0.00000 -0.00824 -0.01185 1.87618 A35 1.90172 0.00562 0.00000 0.01653 0.01538 1.91710 A36 1.86641 0.00142 0.00000 0.00374 0.00429 1.87069 A37 0.86194 -0.00053 0.00000 -0.00129 0.00598 0.86792 A38 0.84997 0.00008 0.00000 0.00030 0.00787 0.85784 A39 0.54763 -0.00464 0.00000 -0.00061 0.00280 0.55043 A40 0.52214 -0.00349 0.00000 -0.00008 0.00400 0.52614 D1 2.00141 -0.00139 0.00000 0.01726 0.01975 2.02116 D2 0.07779 0.00047 0.00000 0.13308 0.13082 0.20861 D3 -1.08091 0.00192 0.00000 0.03256 0.03109 -1.04983 D4 -2.14237 -0.00615 0.00000 0.00142 0.00460 -2.13778 D5 2.21719 -0.00429 0.00000 0.11724 0.11567 2.33286 D6 1.05849 -0.00284 0.00000 0.01672 0.01594 1.07442 D7 -0.10972 -0.00389 0.00000 0.02140 0.02320 -0.08652 D8 -2.03335 -0.00202 0.00000 0.13722 0.13428 -1.89907 D9 3.09113 -0.00058 0.00000 0.03670 0.03454 3.12567 D10 -3.04755 -0.00060 0.00000 0.16019 0.15948 -2.88807 D11 1.16150 0.00196 0.00000 0.16253 0.16309 1.32459 D12 -0.90925 0.00270 0.00000 0.17388 0.17407 -0.73518 D13 1.13984 -0.00402 0.00000 0.14794 0.14697 1.28681 D14 -0.93429 -0.00146 0.00000 0.15028 0.15058 -0.78371 D15 -3.00504 -0.00072 0.00000 0.16163 0.16155 -2.84349 D16 -0.94772 -0.00339 0.00000 0.14980 0.14868 -0.79904 D17 -3.02185 -0.00083 0.00000 0.15214 0.15229 -2.86956 D18 1.19059 -0.00008 0.00000 0.16349 0.16326 1.35385 D19 2.17778 0.00286 0.00000 0.09915 0.10206 2.27983 D20 0.07736 -0.00006 0.00000 0.09894 0.09864 0.17600 D21 -2.06263 0.00689 0.00000 0.12357 0.12403 -1.93861 D22 -0.49700 0.00649 0.00000 0.07929 0.07226 -0.42474 D23 -3.09152 0.00531 0.00000 0.04641 0.04160 -3.04992 D24 0.02597 0.00363 0.00000 0.03909 0.03719 0.06316 D25 0.05059 0.00007 0.00000 0.08303 0.07872 0.12931 D26 -2.54393 -0.00110 0.00000 0.05015 0.04806 -2.49587 D27 0.57356 -0.00278 0.00000 0.04283 0.04365 0.61721 D28 2.58662 0.00323 0.00000 0.06343 0.06039 2.64701 D29 -0.00790 0.00206 0.00000 0.03055 0.02973 0.02183 D30 3.10959 0.00037 0.00000 0.02323 0.02532 3.13491 D31 -1.43247 -0.00220 0.00000 0.37310 0.37393 -1.05854 D32 -2.92958 0.00049 0.00000 0.36396 0.36305 -2.56652 D33 1.19630 -0.00023 0.00000 0.38672 0.38542 1.58172 D34 -2.98605 0.00008 0.00000 0.26140 0.26487 -2.72118 D35 1.80002 0.00278 0.00000 0.25226 0.25400 2.05402 D36 -0.35728 0.00206 0.00000 0.27502 0.27636 -0.08092 D37 0.71635 -0.00245 0.00000 0.28010 0.28412 1.00047 D38 -0.78076 0.00025 0.00000 0.27096 0.27324 -0.50751 D39 -2.93806 -0.00047 0.00000 0.29372 0.29561 -2.64246 D40 0.47670 -0.00509 0.00000 0.09824 0.09742 0.57413 D41 -2.61045 -0.00206 0.00000 0.11208 0.10746 -2.50299 D42 0.05478 -0.00027 0.00000 0.07776 0.07399 0.12877 D43 -2.90847 0.00029 0.00000 0.38899 0.38507 -2.52341 D44 -0.24970 0.00192 0.00000 0.32714 0.32369 0.07399 D45 2.36434 0.00454 0.00000 0.29241 0.28747 2.65181 D46 -1.95015 -0.00436 0.00000 0.37152 0.37352 -1.57663 D47 0.70862 -0.00272 0.00000 0.30967 0.31214 1.02076 D48 -2.96053 -0.00010 0.00000 0.27494 0.27592 -2.68461 D49 0.67400 -0.00200 0.00000 0.35234 0.35224 1.02625 D50 -2.95041 -0.00037 0.00000 0.29049 0.29086 -2.65955 D51 -0.33637 0.00225 0.00000 0.25576 0.25464 -0.08173 D52 0.05045 0.00017 0.00000 0.08540 0.08446 0.13491 D53 0.56031 -0.00473 0.00000 0.07138 0.07585 0.63617 D54 -2.53710 -0.00249 0.00000 0.06905 0.06916 -2.46794 D55 -0.52241 0.00236 0.00000 0.01047 0.00834 -0.51407 D56 -0.01255 -0.00254 0.00000 -0.00354 -0.00027 -0.01281 D57 -3.10996 -0.00030 0.00000 -0.00587 -0.00696 -3.11692 D58 2.60607 0.00028 0.00000 0.01803 0.01806 2.62414 D59 3.11594 -0.00462 0.00000 0.00401 0.00946 3.12539 D60 0.01852 -0.00238 0.00000 0.00168 0.00276 0.02128 D61 0.08272 0.00029 0.00000 0.14283 0.14309 0.22582 D62 2.16461 0.00360 0.00000 0.14492 0.14611 2.31073 D63 -2.09550 0.00524 0.00000 0.15368 0.15284 -1.94266 D64 -1.87021 0.00031 0.00000 0.16646 0.16487 -1.70534 D65 0.21168 0.00362 0.00000 0.16855 0.16789 0.37957 D66 2.23475 0.00525 0.00000 0.17731 0.17462 2.40937 D67 1.22636 -0.00199 0.00000 0.16888 0.17160 1.39796 D68 -2.97493 0.00132 0.00000 0.17097 0.17462 -2.80031 D69 -0.95186 0.00296 0.00000 0.17973 0.18135 -0.77051 D70 0.05547 -0.00029 0.00000 0.07868 0.07476 0.13024 D71 2.75695 0.00179 0.00000 0.08152 0.07715 2.83410 D72 -0.34263 0.00389 0.00000 0.07966 0.07115 -0.27147 D73 0.07325 0.00014 0.00000 0.09382 0.09400 0.16726 D74 -2.02869 -0.00244 0.00000 0.08260 0.07882 -1.94987 D75 2.20854 -0.00689 0.00000 0.06550 0.06469 2.27323 D76 -2.88350 -0.00067 0.00000 0.37198 0.37043 -2.51307 D77 -2.91993 -0.00030 0.00000 0.28263 0.28219 -2.63775 Item Value Threshold Converged? Maximum Force 0.032855 0.000450 NO RMS Force 0.005002 0.000300 NO Maximum Displacement 0.489576 0.001800 NO RMS Displacement 0.104731 0.001200 NO Predicted change in Energy=-8.935309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535153 0.015162 -0.638080 2 6 0 1.899872 0.565575 -0.237526 3 6 0 2.998440 -0.151903 -0.087858 4 6 0 -2.968222 -0.108622 -0.072426 5 6 0 -1.853786 -0.593107 0.445518 6 6 0 -0.589202 0.242982 0.643862 7 1 0 0.196871 0.518842 -1.541521 8 1 0 1.970636 1.630962 0.008493 9 1 0 -1.843866 -1.657651 0.708063 10 1 0 -0.897251 1.318015 0.668612 11 1 0 -0.143640 0.014586 1.607775 12 1 0 0.644528 -1.072714 -0.869501 13 1 0 3.933521 0.244711 0.274394 14 1 0 3.027794 -1.211314 -0.298589 15 1 0 -3.043513 0.925530 -0.375858 16 1 0 -3.867335 -0.681055 -0.235357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525075 0.000000 3 C 2.529514 1.320617 0.000000 4 C 3.550904 4.917330 5.966839 0.000000 5 C 2.692806 3.987360 4.901352 1.320969 0.000000 6 C 1.720306 2.660150 3.682734 2.509269 1.528907 7 H 1.088271 2.145414 3.226736 3.545386 3.064303 8 H 2.255987 1.095710 2.060163 5.236890 4.445635 9 H 3.204706 4.455609 5.133099 2.067082 1.096486 10 H 2.335948 3.034988 4.231940 2.621707 2.148747 11 H 2.346193 2.807964 3.574291 3.288847 2.155163 12 H 1.117583 2.158535 2.645706 3.823187 2.863716 13 H 3.526217 2.121496 1.078380 6.919478 5.850140 14 H 2.798706 2.105534 1.080565 6.100761 4.976515 15 H 3.701943 4.958403 6.144022 1.080376 2.096752 16 H 4.475356 5.900404 6.887716 1.078254 2.127371 6 7 8 9 10 6 C 0.000000 7 H 2.338784 0.000000 8 H 2.980428 2.604918 0.000000 9 H 2.278313 3.736624 5.084761 0.000000 10 H 1.118572 2.592387 2.959471 3.122855 0.000000 11 H 1.086194 3.207536 3.104921 2.548848 1.774510 12 H 2.354445 1.784673 3.136765 3.003825 3.233954 13 H 4.537789 4.163562 2.417708 6.097971 4.964247 14 H 4.010717 3.542943 3.048018 4.994561 4.768539 15 H 2.743965 3.467601 5.078095 3.047435 2.418967 16 H 3.517532 4.434364 6.283852 2.436843 3.692538 11 12 13 14 15 11 H 0.000000 12 H 2.817858 0.000000 13 H 4.295824 3.723114 0.000000 14 H 3.898083 2.454610 1.807943 0.000000 15 H 3.629584 4.223542 7.040266 6.436835 0.000000 16 H 4.212713 4.573012 7.872118 6.915778 1.810950 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573990 0.076926 -0.602796 2 6 0 1.943047 0.453367 -0.046173 3 6 0 2.979100 -0.360179 0.047454 4 6 0 -2.959455 0.134542 -0.255847 5 6 0 -1.916304 -0.507526 0.238667 6 6 0 -0.614588 0.189161 0.635808 7 1 0 0.330226 0.738274 -1.431971 8 1 0 2.068344 1.459504 0.369243 9 1 0 -1.994681 -1.597459 0.329141 10 1 0 -0.851236 1.267799 0.813963 11 1 0 -0.249642 -0.218514 1.574122 12 1 0 0.625580 -0.967339 -0.997565 13 1 0 3.912674 -0.096607 0.518487 14 1 0 2.951557 -1.373501 -0.326767 15 1 0 -2.945498 1.205826 -0.395014 16 1 0 -3.882059 -0.335724 -0.556317 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5718723 1.3128163 1.3066784 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.1568576488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995776 -0.091793 -0.001928 0.000925 Ang= -10.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674961587 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008835391 -0.009576626 0.032042765 2 6 0.003542060 0.009412761 0.010981190 3 6 -0.000724197 -0.009529468 -0.000543362 4 6 -0.000602405 0.007839778 -0.001928056 5 6 -0.002495194 -0.009636375 -0.006226362 6 6 0.006728428 0.008451708 -0.033964843 7 1 -0.007759650 -0.001020934 0.007710744 8 1 -0.007087226 -0.011481665 -0.005057968 9 1 0.006943652 0.014564039 -0.000647982 10 1 0.011423077 -0.020176036 -0.004128865 11 1 0.006858447 -0.002174027 -0.007903294 12 1 -0.007332135 0.020954543 0.008103241 13 1 -0.004891710 0.004407290 -0.003579538 14 1 -0.003013564 0.003098357 0.000499265 15 1 0.001267108 -0.002388923 0.002080619 16 1 0.005978701 -0.002744424 0.002562446 ------------------------------------------------------------------- Cartesian Forces: Max 0.033964843 RMS 0.010141307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025430612 RMS 0.003966239 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00027 0.00743 0.00847 0.01126 0.01394 Eigenvalues --- 0.01407 0.01607 0.01743 0.01928 0.02055 Eigenvalues --- 0.02451 0.02883 0.03435 0.04187 0.04692 Eigenvalues --- 0.06212 0.06598 0.07150 0.08344 0.08803 Eigenvalues --- 0.10828 0.11089 0.11661 0.13918 0.14419 Eigenvalues --- 0.15319 0.15582 0.17231 0.23538 0.26434 Eigenvalues --- 0.29258 0.31491 0.33527 0.33711 0.33726 Eigenvalues --- 0.34236 0.34985 0.34987 0.35179 0.35183 Eigenvalues --- 0.41652 0.581321000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 D31 D33 D43 D49 1 0.26862 0.24480 0.23318 0.23200 0.22005 D76 D47 D32 D37 D44 1 0.21915 0.21789 0.20914 0.18894 0.18127 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01450 -0.00067 -0.00245 0.00027 2 R2 -0.33542 0.01868 -0.00681 0.00743 3 R3 -0.00189 -0.00056 0.01101 0.00847 4 R4 -0.05318 0.00275 -0.00249 0.01126 5 R5 0.01041 -0.00044 0.00560 0.01394 6 R6 -0.16657 -0.00773 -0.00261 0.01407 7 R7 -0.02133 0.00184 -0.00100 0.01607 8 R8 -0.03726 -0.09407 -0.00522 0.01743 9 R9 -0.00285 0.00024 -0.01596 0.01928 10 R10 -0.00274 0.00009 0.00464 0.02055 11 R11 0.02010 -0.00027 -0.00136 0.02451 12 R12 -0.00273 0.00041 0.00620 0.02883 13 R13 -0.00285 -0.00002 0.00023 0.03435 14 R14 -0.02819 0.00360 -0.01827 0.04187 15 R15 -0.01784 0.00089 -0.02075 0.04692 16 R16 -0.05741 0.00116 0.00194 0.06212 17 R17 -0.00185 -0.00108 -0.00161 0.06598 18 R18 -0.28523 0.01238 0.00110 0.07150 19 R19 -0.38236 0.00682 0.00395 0.08344 20 A1 0.03825 -0.00107 0.00065 0.08803 21 A2 -0.03603 0.00101 -0.00740 0.10828 22 A3 0.00043 -0.00139 -0.01714 0.11089 23 A4 -0.05501 0.00231 0.00164 0.11661 24 A5 0.01038 0.00095 -0.00065 0.13918 25 A6 0.04238 -0.00189 -0.01307 0.14419 26 A7 0.02818 0.00320 0.00119 0.15319 27 A8 -0.02358 0.01519 -0.00422 0.15582 28 A9 -0.03787 -0.00065 -0.00094 0.17231 29 A10 0.03697 -0.03061 0.00554 0.23538 30 A11 0.01162 -0.00272 -0.00258 0.26434 31 A12 -0.01974 0.01950 -0.00992 0.29258 32 A13 -0.02671 0.03576 0.00295 0.31491 33 A14 -0.05690 -0.00126 0.00065 0.33527 34 A15 0.01237 0.00444 -0.00173 0.33711 35 A16 -0.04450 0.02360 -0.00584 0.33726 36 A17 0.02293 -0.03128 -0.00079 0.34236 37 A18 0.04410 -0.00327 -0.00156 0.34985 38 A19 -0.02643 0.02189 -0.00370 0.34987 39 A20 0.02065 -0.00375 -0.00128 0.35179 40 A21 -0.04014 -0.01291 -0.00537 0.35183 41 A22 0.01530 -0.00248 -0.00414 0.41652 42 A23 -0.05906 0.00525 0.00017 0.58132 43 A24 0.04372 -0.00275 0.000001000.00000 44 A25 0.03671 -0.01603 0.000001000.00000 45 A26 -0.05017 0.01361 0.000001000.00000 46 A27 -0.03679 0.01378 0.000001000.00000 47 A28 -0.00629 -0.00542 0.000001000.00000 48 A29 0.04721 -0.00339 0.000001000.00000 49 A30 -0.03989 0.00904 0.000001000.00000 50 A31 0.06651 0.00128 0.000001000.00000 51 A32 -0.02357 0.00429 0.000001000.00000 52 A33 -0.07942 0.00201 0.000001000.00000 53 A34 -0.02658 -0.00149 0.000001000.00000 54 A35 0.08029 -0.00267 0.000001000.00000 55 A36 -0.02044 -0.00368 0.000001000.00000 56 A37 0.01861 0.00330 0.000001000.00000 57 A38 0.03534 0.00905 0.000001000.00000 58 A39 0.00419 0.00942 0.000001000.00000 59 A40 -0.02859 0.01305 0.000001000.00000 60 D1 0.07766 -0.00059 0.000001000.00000 61 D2 0.05240 0.07382 0.000001000.00000 62 D3 0.04354 0.00235 0.000001000.00000 63 D4 0.01064 0.00224 0.000001000.00000 64 D5 -0.01461 0.07665 0.000001000.00000 65 D6 -0.02347 0.00518 0.000001000.00000 66 D7 0.04148 -0.00024 0.000001000.00000 67 D8 0.01622 0.07417 0.000001000.00000 68 D9 0.00736 0.00270 0.000001000.00000 69 D10 0.05505 0.09813 0.000001000.00000 70 D11 0.06262 0.09643 0.000001000.00000 71 D12 0.14988 0.09707 0.000001000.00000 72 D13 0.11064 0.09606 0.000001000.00000 73 D14 0.11821 0.09437 0.000001000.00000 74 D15 0.20547 0.09501 0.000001000.00000 75 D16 0.08633 0.09633 0.000001000.00000 76 D17 0.09391 0.09464 0.000001000.00000 77 D18 0.18116 0.09527 0.000001000.00000 78 D19 0.12989 0.05437 0.000001000.00000 79 D20 0.07635 0.05598 0.000001000.00000 80 D21 0.11083 0.05377 0.000001000.00000 81 D22 0.03072 0.02742 0.000001000.00000 82 D23 -0.01204 0.01895 0.000001000.00000 83 D24 -0.03135 0.01481 0.000001000.00000 84 D25 0.01375 0.04401 0.000001000.00000 85 D26 -0.02901 0.03555 0.000001000.00000 86 D27 -0.04832 0.03141 0.000001000.00000 87 D28 0.06266 0.02458 0.000001000.00000 88 D29 0.01989 0.01612 0.000001000.00000 89 D30 0.00058 0.01198 0.000001000.00000 90 D31 0.01576 0.24480 0.000001000.00000 91 D32 0.16480 0.20914 0.000001000.00000 92 D33 0.12858 0.23318 0.000001000.00000 93 D34 0.03703 0.16627 0.000001000.00000 94 D35 0.18607 0.13060 0.000001000.00000 95 D36 0.14985 0.15464 0.000001000.00000 96 D37 -0.01546 0.18894 0.000001000.00000 97 D38 0.13358 0.15328 0.000001000.00000 98 D39 0.09736 0.17732 0.000001000.00000 99 D40 0.00018 0.07022 0.000001000.00000 100 D41 -0.03187 0.07267 0.000001000.00000 101 D42 0.02539 0.04105 0.000001000.00000 102 D43 0.06347 0.23200 0.000001000.00000 103 D44 0.11552 0.18127 0.000001000.00000 104 D45 0.20957 0.12977 0.000001000.00000 105 D46 -0.09362 0.26862 0.000001000.00000 106 D47 -0.04156 0.21789 0.000001000.00000 107 D48 0.05249 0.16639 0.000001000.00000 108 D49 0.00987 0.22005 0.000001000.00000 109 D50 0.06193 0.16932 0.000001000.00000 110 D51 0.15598 0.11782 0.000001000.00000 111 D52 0.01411 0.05005 0.000001000.00000 112 D53 -0.05576 0.06628 0.000001000.00000 113 D54 -0.08713 0.05895 0.000001000.00000 114 D55 0.07349 -0.01261 0.000001000.00000 115 D56 0.00362 0.00362 0.000001000.00000 116 D57 -0.02775 -0.00370 0.000001000.00000 117 D58 0.05539 -0.00634 0.000001000.00000 118 D59 -0.01448 0.00989 0.000001000.00000 119 D60 -0.04585 0.00257 0.000001000.00000 120 D61 0.07574 0.08017 0.000001000.00000 121 D62 0.06897 0.08524 0.000001000.00000 122 D63 0.07240 0.07863 0.000001000.00000 123 D64 -0.03714 0.11037 0.000001000.00000 124 D65 -0.04391 0.11543 0.000001000.00000 125 D66 -0.04048 0.10882 0.000001000.00000 126 D67 -0.00330 0.11759 0.000001000.00000 127 D68 -0.01006 0.12265 0.000001000.00000 128 D69 -0.00663 0.11604 0.000001000.00000 129 D70 0.02275 0.04071 0.000001000.00000 130 D71 0.12132 0.02566 0.000001000.00000 131 D72 0.09051 0.01894 0.000001000.00000 132 D73 0.06135 0.05466 0.000001000.00000 133 D74 0.01060 0.05153 0.000001000.00000 134 D75 -0.05887 0.05734 0.000001000.00000 135 D76 0.11510 0.21915 0.000001000.00000 136 D77 0.18891 0.16775 0.000001000.00000 RFO step: Lambda0=2.591882110D-03 Lambda=-2.79895608D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.04105581 RMS(Int)= 0.00099648 Iteration 2 RMS(Cart)= 0.00082864 RMS(Int)= 0.00041334 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00041334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88197 0.00273 0.00000 -0.00225 -0.00197 2.88000 R2 3.25091 -0.02543 0.00000 -0.15479 -0.15497 3.09593 R3 2.05653 -0.00446 0.00000 -0.00457 -0.00457 2.05196 R4 2.11193 -0.00412 0.00000 -0.02180 -0.02176 2.09016 R5 2.49560 -0.00200 0.00000 -0.00422 -0.00385 2.49176 R6 7.53502 -0.00503 0.00000 -0.08883 -0.08865 7.44636 R7 2.07059 -0.00631 0.00000 -0.01272 -0.01227 2.05832 R8 11.27569 -0.00570 0.00000 -0.10706 -0.10728 11.16841 R9 2.03784 -0.00382 0.00000 -0.00462 -0.00462 2.03322 R10 2.04197 -0.00322 0.00000 -0.00567 -0.00567 2.03630 R11 2.49627 -0.00236 0.00000 -0.00542 -0.00478 2.49149 R12 2.04161 -0.00296 0.00000 -0.00499 -0.00499 2.03663 R13 2.03760 -0.00392 0.00000 -0.00496 -0.00496 2.03264 R14 2.88922 0.00426 0.00000 0.00178 0.00180 2.89101 R15 2.07206 -0.00700 0.00000 -0.01387 -0.01348 2.05858 R16 2.11379 -0.00536 0.00000 -0.02352 -0.02349 2.09030 R17 2.05261 -0.00374 0.00000 -0.00355 -0.00355 2.04906 R18 9.60881 -0.01031 0.00000 -0.10950 -0.10978 9.49903 R19 6.11129 -0.02158 0.00000 -0.15960 -0.15976 5.95153 A1 1.91914 0.00322 0.00000 0.01703 0.01737 1.93651 A2 1.90621 0.00232 0.00000 0.00555 0.00510 1.91131 A3 1.89455 -0.00305 0.00000 0.00301 0.00292 1.89747 A4 1.93282 -0.00576 0.00000 -0.02473 -0.02506 1.90776 A5 1.92536 0.00188 0.00000 -0.00276 -0.00262 1.92274 A6 1.88498 0.00139 0.00000 0.00219 0.00237 1.88735 A7 2.18717 0.00018 0.00000 0.00229 0.00199 2.18916 A8 0.44575 -0.00427 0.00000 -0.01653 -0.01614 0.42960 A9 2.05747 0.00026 0.00000 -0.00997 -0.00936 2.04810 A10 2.22159 -0.00006 0.00000 -0.00781 -0.00774 2.21385 A11 2.03654 -0.00057 0.00000 0.00740 0.00712 2.04365 A12 1.88061 0.00189 0.00000 0.00695 0.00719 1.88780 A13 0.58178 0.00046 0.00000 0.01299 0.01370 0.59548 A14 2.16467 -0.00196 0.00000 -0.01802 -0.01851 2.14616 A15 2.13312 -0.00104 0.00000 0.00329 0.00360 2.13671 A16 2.61307 -0.00067 0.00000 0.00350 0.00332 2.61639 A17 1.60558 -0.00200 0.00000 -0.01613 -0.01619 1.58939 A18 1.98509 0.00297 0.00000 0.01453 0.01469 1.99978 A19 0.56372 -0.00166 0.00000 -0.00047 0.00031 0.56403 A20 1.64677 0.00056 0.00000 0.00743 0.00715 1.65392 A21 2.54918 -0.00252 0.00000 -0.02451 -0.02446 2.52472 A22 2.11763 -0.00051 0.00000 0.00141 0.00175 2.11939 A23 2.17490 -0.00182 0.00000 -0.01595 -0.01647 2.15843 A24 1.99065 0.00233 0.00000 0.01454 0.01470 2.00535 A25 2.24012 0.00212 0.00000 0.00623 0.00642 2.24654 A26 0.41448 -0.00306 0.00000 -0.00831 -0.00818 0.40631 A27 1.89086 -0.00007 0.00000 -0.00242 -0.00231 1.88855 A28 2.15088 0.00216 0.00000 0.00624 0.00650 2.15738 A29 2.04609 -0.00115 0.00000 0.00265 0.00222 2.04831 A30 2.08562 -0.00105 0.00000 -0.00868 -0.00853 2.07709 A31 1.95141 0.00196 0.00000 0.00891 0.00942 1.96084 A32 1.90049 0.00348 0.00000 0.00674 0.00660 1.90709 A33 1.94480 -0.00612 0.00000 -0.02433 -0.02465 1.92015 A34 1.87618 -0.00349 0.00000 0.00441 0.00397 1.88014 A35 1.91710 0.00376 0.00000 0.00416 0.00449 1.92159 A36 1.87069 0.00043 0.00000 0.00086 0.00070 1.87139 A37 0.86792 -0.00093 0.00000 0.00185 0.00247 0.87039 A38 0.85784 0.00100 0.00000 0.01113 0.01182 0.86966 A39 0.55043 -0.00387 0.00000 -0.01333 -0.01312 0.53730 A40 0.52614 -0.00232 0.00000 -0.00386 -0.00400 0.52214 D1 2.02116 -0.00056 0.00000 0.01743 0.01830 2.03946 D2 0.20861 0.00085 0.00000 0.04367 0.04443 0.25304 D3 -1.04983 0.00176 0.00000 0.02214 0.02244 -1.02739 D4 -2.13778 -0.00416 0.00000 0.00116 0.00153 -2.13625 D5 2.33286 -0.00275 0.00000 0.02740 0.02766 2.36052 D6 1.07442 -0.00184 0.00000 0.00587 0.00567 1.08009 D7 -0.08652 -0.00292 0.00000 0.00860 0.00894 -0.07759 D8 -1.89907 -0.00151 0.00000 0.03485 0.03506 -1.86401 D9 3.12567 -0.00060 0.00000 0.01332 0.01307 3.13875 D10 -2.88807 -0.00163 0.00000 0.04220 0.04111 -2.84696 D11 1.32459 -0.00074 0.00000 0.02698 0.02599 1.35058 D12 -0.73518 0.00020 0.00000 0.03622 0.03565 -0.69953 D13 1.28681 -0.00291 0.00000 0.04010 0.03984 1.32665 D14 -0.78371 -0.00202 0.00000 0.02489 0.02472 -0.75899 D15 -2.84349 -0.00109 0.00000 0.03412 0.03438 -2.80910 D16 -0.79904 -0.00218 0.00000 0.05497 0.05421 -0.74483 D17 -2.86956 -0.00129 0.00000 0.03976 0.03909 -2.83048 D18 1.35385 -0.00035 0.00000 0.04899 0.04875 1.40260 D19 2.27983 0.00304 0.00000 0.04990 0.05057 2.33040 D20 0.17600 -0.00015 0.00000 0.02879 0.02894 0.20494 D21 -1.93861 0.00490 0.00000 0.05938 0.05960 -1.87901 D22 -0.42474 0.00502 0.00000 0.04590 0.04455 -0.38019 D23 -3.04992 0.00342 0.00000 0.02100 0.02030 -3.02961 D24 0.06316 0.00240 0.00000 0.01201 0.01160 0.07476 D25 0.12931 -0.00032 0.00000 0.02482 0.02384 0.15315 D26 -2.49587 -0.00192 0.00000 -0.00007 -0.00041 -2.49628 D27 0.61721 -0.00294 0.00000 -0.00907 -0.00911 0.60809 D28 2.64701 0.00275 0.00000 0.04060 0.03982 2.68683 D29 0.02183 0.00116 0.00000 0.01571 0.01558 0.03741 D30 3.13491 0.00013 0.00000 0.00671 0.00688 -3.14140 D31 -1.05854 -0.00173 0.00000 0.10496 0.10551 -0.95303 D32 -2.56652 0.00031 0.00000 0.11069 0.11098 -2.45554 D33 1.58172 -0.00023 0.00000 0.11938 0.11978 1.70151 D34 -2.72118 0.00016 0.00000 0.09309 0.09351 -2.62767 D35 2.05402 0.00221 0.00000 0.09882 0.09898 2.15301 D36 -0.08092 0.00167 0.00000 0.10751 0.10778 0.02686 D37 1.00047 -0.00205 0.00000 0.07775 0.07813 1.07860 D38 -0.50751 -0.00001 0.00000 0.08348 0.08360 -0.42391 D39 -2.64246 -0.00055 0.00000 0.09216 0.09241 -2.55005 D40 0.57413 -0.00444 0.00000 0.01027 0.01004 0.58416 D41 -2.50299 -0.00235 0.00000 0.01471 0.01396 -2.48903 D42 0.12877 -0.00032 0.00000 0.02240 0.02195 0.15072 D43 -2.52341 0.00034 0.00000 0.13366 0.13300 -2.39041 D44 0.07399 0.00121 0.00000 0.11743 0.11698 0.19097 D45 2.65181 0.00369 0.00000 0.12249 0.12174 2.77354 D46 -1.57663 -0.00332 0.00000 0.09800 0.09822 -1.47842 D47 1.02076 -0.00245 0.00000 0.08177 0.08220 1.10296 D48 -2.68461 0.00003 0.00000 0.08683 0.08695 -2.59765 D49 1.02625 -0.00154 0.00000 0.10492 0.10500 1.13124 D50 -2.65955 -0.00067 0.00000 0.08869 0.08898 -2.57057 D51 -0.08173 0.00181 0.00000 0.09374 0.09373 0.01201 D52 0.13491 0.00037 0.00000 0.03023 0.03002 0.16493 D53 0.63617 -0.00273 0.00000 0.02192 0.02196 0.65812 D54 -2.46794 -0.00161 0.00000 0.01580 0.01557 -2.45237 D55 -0.51407 0.00173 0.00000 0.00966 0.00949 -0.50458 D56 -0.01281 -0.00137 0.00000 0.00135 0.00143 -0.01139 D57 -3.11692 -0.00025 0.00000 -0.00476 -0.00496 -3.12188 D58 2.62414 -0.00025 0.00000 0.00656 0.00673 2.63086 D59 3.12539 -0.00335 0.00000 -0.00175 -0.00134 3.12405 D60 0.02128 -0.00223 0.00000 -0.00787 -0.00773 0.01356 D61 0.22582 0.00025 0.00000 0.04287 0.04279 0.26860 D62 2.31073 0.00345 0.00000 0.05919 0.05916 2.36989 D63 -1.94266 0.00401 0.00000 0.06488 0.06464 -1.87802 D64 -1.70534 -0.00077 0.00000 0.03968 0.03965 -1.66569 D65 0.37957 0.00242 0.00000 0.05600 0.05603 0.43560 D66 2.40937 0.00298 0.00000 0.06169 0.06151 2.47088 D67 1.39796 -0.00191 0.00000 0.04616 0.04637 1.44433 D68 -2.80031 0.00128 0.00000 0.06249 0.06275 -2.73757 D69 -0.77051 0.00184 0.00000 0.06818 0.06822 -0.70229 D70 0.13024 -0.00058 0.00000 0.02128 0.02059 0.15083 D71 2.83410 0.00176 0.00000 0.03526 0.03459 2.86869 D72 -0.27147 0.00277 0.00000 0.02906 0.02818 -0.24329 D73 0.16726 0.00043 0.00000 0.03057 0.03122 0.19848 D74 -1.94987 -0.00187 0.00000 0.01333 0.01354 -1.93634 D75 2.27323 -0.00468 0.00000 0.00573 0.00583 2.27906 D76 -2.51307 -0.00091 0.00000 0.11342 0.11293 -2.40013 D77 -2.63775 -0.00027 0.00000 0.08167 0.08187 -2.55587 Item Value Threshold Converged? Maximum Force 0.025431 0.000450 NO RMS Force 0.003966 0.000300 NO Maximum Displacement 0.158941 0.001800 NO RMS Displacement 0.040966 0.001200 NO Predicted change in Energy=-1.039365D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503420 0.048035 -0.599502 2 6 0 1.885426 0.559733 -0.211042 3 6 0 2.971551 -0.179914 -0.101925 4 6 0 -2.938353 -0.135915 -0.103028 5 6 0 -1.827533 -0.582892 0.448850 6 6 0 -0.566690 0.266144 0.621691 7 1 0 0.155101 0.577877 -1.480988 8 1 0 1.971152 1.610397 0.063086 9 1 0 -1.811417 -1.623931 0.769275 10 1 0 -0.876733 1.327563 0.650120 11 1 0 -0.095193 0.043822 1.572483 12 1 0 0.580590 -1.026164 -0.851540 13 1 0 3.905279 0.202601 0.271530 14 1 0 2.983831 -1.228485 -0.349910 15 1 0 -3.020226 0.877698 -0.459965 16 1 0 -3.820205 -0.736570 -0.239135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524033 0.000000 3 C 2.528086 1.318580 0.000000 4 C 3.482259 4.874878 5.910069 0.000000 5 C 2.632576 3.940446 4.847366 1.318439 0.000000 6 C 1.638297 2.606244 3.638920 2.512301 1.529857 7 H 1.085852 2.146419 3.226213 3.460887 3.000417 8 H 2.243710 1.089215 2.057484 5.213486 4.403332 9 H 3.166621 4.404095 5.071583 2.060361 1.089354 10 H 2.259108 2.993440 4.200876 2.638044 2.143448 11 H 2.252970 2.714770 3.501231 3.305027 2.157851 12 H 1.106066 2.151256 2.644760 3.706181 2.772465 13 H 3.515002 2.107185 1.075934 6.862230 5.789092 14 H 2.800757 2.103213 1.077566 6.027183 4.919760 15 H 3.622691 4.922244 6.094927 1.077737 2.093272 16 H 4.408991 5.851104 6.815912 1.075628 2.113690 6 7 8 9 10 6 C 0.000000 7 H 2.244865 0.000000 8 H 2.925695 2.597749 0.000000 9 H 2.267931 3.711985 5.026669 0.000000 10 H 1.106140 2.483613 2.921481 3.098249 0.000000 11 H 1.084316 3.109911 3.000369 2.524275 1.763392 12 H 2.270841 1.774878 3.117957 2.950604 3.149414 13 H 4.486107 4.156439 2.401288 6.022008 4.927120 14 H 3.972924 3.541750 3.042258 4.939975 4.736813 15 H 2.750240 3.348893 5.071911 3.038157 2.455449 16 H 3.511669 4.367268 6.256149 2.416512 3.703438 11 12 13 14 15 11 H 0.000000 12 H 2.734490 0.000000 13 H 4.209687 3.718160 0.000000 14 H 3.846394 2.463358 1.811978 0.000000 15 H 3.658144 4.091931 6.996676 6.363711 0.000000 16 H 4.215055 4.452629 7.799099 6.822695 1.815101 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538100 0.099791 -0.565749 2 6 0 1.925649 0.444196 -0.037764 3 6 0 2.950948 -0.383297 0.013914 4 6 0 -2.931817 0.106316 -0.272905 5 6 0 -1.888763 -0.498276 0.260751 6 6 0 -0.586210 0.219260 0.619861 7 1 0 0.279798 0.776225 -1.374942 8 1 0 2.065391 1.434714 0.393207 9 1 0 -1.962100 -1.572909 0.423473 10 1 0 -0.825158 1.285768 0.790184 11 1 0 -0.188664 -0.173082 1.549251 12 1 0 0.557679 -0.929434 -0.970340 13 1 0 3.884242 -0.130344 0.485732 14 1 0 2.907385 -1.382926 -0.386078 15 1 0 -2.923626 1.164129 -0.479015 16 1 0 -3.842388 -0.400075 -0.540118 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8594807 1.3432853 1.3355402 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.1853014055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004521 -0.002091 0.000159 Ang= 0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684637248 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003914762 -0.007126288 0.018018747 2 6 0.000290347 0.006597474 0.009029221 3 6 -0.000980948 -0.006840746 0.000418910 4 6 -0.000181590 0.006476002 -0.002169365 5 6 0.000567548 -0.006405840 -0.003748038 6 6 0.002008952 0.004906585 -0.019508122 7 1 -0.004422277 -0.001396500 0.003174958 8 1 -0.005935481 -0.007147117 -0.003535124 9 1 0.006536099 0.009717466 -0.000549873 10 1 0.008154514 -0.012902990 -0.002699211 11 1 0.002996171 -0.002157461 -0.003802257 12 1 -0.004381818 0.014296388 0.005346464 13 1 -0.002071633 0.003401630 -0.003768449 14 1 -0.002431747 0.001329822 0.000615612 15 1 0.000336095 -0.000804988 0.001514922 16 1 0.003430532 -0.001943438 0.001661606 ------------------------------------------------------------------- Cartesian Forces: Max 0.019508122 RMS 0.006328638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013654810 RMS 0.002317263 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00485 0.00762 0.01035 0.01131 0.01408 Eigenvalues --- 0.01467 0.01601 0.01752 0.02023 0.02133 Eigenvalues --- 0.02459 0.02892 0.03491 0.04252 0.05047 Eigenvalues --- 0.06134 0.06584 0.07024 0.08244 0.08792 Eigenvalues --- 0.10968 0.11294 0.11790 0.13923 0.14456 Eigenvalues --- 0.15266 0.15606 0.16962 0.23346 0.26142 Eigenvalues --- 0.29230 0.31347 0.33395 0.33712 0.33732 Eigenvalues --- 0.34112 0.34986 0.34989 0.35179 0.35185 Eigenvalues --- 0.41763 0.579211000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 D31 D33 D47 D49 1 0.28652 0.27120 0.24830 0.22754 0.21472 D43 D76 D32 D37 D39 1 0.21213 0.20550 0.19836 0.19132 0.16842 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01362 -0.00130 -0.00479 -0.00485 2 R2 -0.32943 0.08508 -0.00135 0.00762 3 R3 -0.00160 0.00084 0.00253 0.01035 4 R4 -0.04908 0.00404 -0.00253 0.01131 5 R5 0.00187 0.00212 0.00088 0.01408 6 R6 -0.13238 0.01546 0.00214 0.01467 7 R7 -0.01689 0.00386 0.00020 0.01601 8 R8 0.02694 -0.10098 0.00235 0.01752 9 R9 -0.00279 0.00080 -0.00588 0.02023 10 R10 -0.00263 0.00194 -0.00917 0.02133 11 R11 0.01339 0.00480 0.00131 0.02459 12 R12 -0.00263 0.00223 -0.00467 0.02892 13 R13 -0.00279 0.00067 -0.00040 0.03491 14 R14 -0.01461 -0.00233 -0.00779 0.04252 15 R15 -0.02076 0.00192 -0.01561 0.05047 16 R16 -0.05398 0.00373 0.00178 0.06134 17 R17 -0.00160 -0.00013 -0.00140 0.06584 18 R18 -0.24297 0.04111 0.00134 0.07024 19 R19 -0.38168 0.06235 0.00225 0.08244 20 A1 0.05237 -0.01091 -0.00026 0.08792 21 A2 -0.02563 0.00372 -0.00309 0.10968 22 A3 -0.02134 -0.00385 -0.00940 0.11294 23 A4 -0.05678 0.01268 0.00146 0.11790 24 A5 0.01284 0.00533 0.00073 0.13923 25 A6 0.03837 -0.00698 -0.00711 0.14456 26 A7 0.06648 0.00314 0.00100 0.15266 27 A8 -0.02811 0.02937 -0.00303 0.15606 28 A9 -0.03790 -0.00127 -0.00071 0.16962 29 A10 0.05876 -0.04251 0.00365 0.23346 30 A11 -0.02817 -0.00175 0.00026 0.26142 31 A12 -0.01866 0.02446 -0.00531 0.29230 32 A13 -0.03339 0.04578 0.00101 0.31347 33 A14 -0.01992 0.00809 0.00001 0.33395 34 A15 -0.01333 0.00054 -0.00048 0.33712 35 A16 -0.02825 0.03384 -0.00264 0.33732 36 A17 0.01103 -0.04123 -0.00061 0.34112 37 A18 0.03285 -0.00858 -0.00018 0.34986 38 A19 -0.03020 0.03162 -0.00176 0.34989 39 A20 0.02013 -0.00789 -0.00045 0.35179 40 A21 -0.03900 -0.01024 -0.00276 0.35185 41 A22 0.00473 -0.00222 -0.00025 0.41763 42 A23 -0.02096 0.01187 -0.00040 0.57921 43 A24 0.01597 -0.00963 0.000001000.00000 44 A25 0.05581 -0.02713 0.000001000.00000 45 A26 -0.04712 0.02018 0.000001000.00000 46 A27 -0.02544 0.01475 0.000001000.00000 47 A28 0.04060 -0.00417 0.000001000.00000 48 A29 -0.00910 0.00109 0.000001000.00000 49 A30 -0.03159 0.00317 0.000001000.00000 50 A31 0.07298 -0.00065 0.000001000.00000 51 A32 -0.03858 0.00425 0.000001000.00000 52 A33 -0.05583 0.01141 0.000001000.00000 53 A34 -0.02036 -0.00515 0.000001000.00000 54 A35 0.06315 -0.00857 0.000001000.00000 55 A36 -0.02598 -0.00160 0.000001000.00000 56 A37 0.02573 0.00187 0.000001000.00000 57 A38 0.03242 0.01138 0.000001000.00000 58 A39 0.01394 0.01917 0.000001000.00000 59 A40 -0.03566 0.01836 0.000001000.00000 60 D1 0.05856 -0.03540 0.000001000.00000 61 D2 0.06194 0.06639 0.000001000.00000 62 D3 0.05329 -0.03728 0.000001000.00000 63 D4 0.00443 -0.02412 0.000001000.00000 64 D5 0.00781 0.07767 0.000001000.00000 65 D6 -0.00084 -0.02600 0.000001000.00000 66 D7 0.02362 -0.03264 0.000001000.00000 67 D8 0.02700 0.06915 0.000001000.00000 68 D9 0.01835 -0.03451 0.000001000.00000 69 D10 0.05931 0.09816 0.000001000.00000 70 D11 0.06440 0.10218 0.000001000.00000 71 D12 0.15134 0.09495 0.000001000.00000 72 D13 0.09510 0.09216 0.000001000.00000 73 D14 0.10019 0.09619 0.000001000.00000 74 D15 0.18713 0.08896 0.000001000.00000 75 D16 0.07513 0.08975 0.000001000.00000 76 D17 0.08022 0.09377 0.000001000.00000 77 D18 0.16716 0.08654 0.000001000.00000 78 D19 0.13455 0.03925 0.000001000.00000 79 D20 0.07550 0.05187 0.000001000.00000 80 D21 0.11371 0.03758 0.000001000.00000 81 D22 0.03655 0.00563 0.000001000.00000 82 D23 0.01604 0.00802 0.000001000.00000 83 D24 0.00266 0.00934 0.000001000.00000 84 D25 0.02675 0.03784 0.000001000.00000 85 D26 0.00624 0.04023 0.000001000.00000 86 D27 -0.00714 0.04155 0.000001000.00000 87 D28 0.04142 0.00752 0.000001000.00000 88 D29 0.02091 0.00991 0.000001000.00000 89 D30 0.00753 0.01123 0.000001000.00000 90 D31 0.11784 0.27120 0.000001000.00000 91 D32 0.18638 0.19836 0.000001000.00000 92 D33 0.15888 0.24830 0.000001000.00000 93 D34 0.09360 0.15807 0.000001000.00000 94 D35 0.16214 0.08523 0.000001000.00000 95 D36 0.13463 0.13517 0.000001000.00000 96 D37 0.08549 0.19132 0.000001000.00000 97 D38 0.15403 0.11849 0.000001000.00000 98 D39 0.12653 0.16842 0.000001000.00000 99 D40 -0.00111 0.08430 0.000001000.00000 100 D41 -0.01015 0.08237 0.000001000.00000 101 D42 0.02893 0.03658 0.000001000.00000 102 D43 0.14367 0.21213 0.000001000.00000 103 D44 0.17209 0.15315 0.000001000.00000 104 D45 0.18162 0.07785 0.000001000.00000 105 D46 0.04798 0.28652 0.000001000.00000 106 D47 0.07640 0.22754 0.000001000.00000 107 D48 0.08594 0.15224 0.000001000.00000 108 D49 0.11946 0.21472 0.000001000.00000 109 D50 0.14788 0.15573 0.000001000.00000 110 D51 0.15741 0.08043 0.000001000.00000 111 D52 0.02794 0.04523 0.000001000.00000 112 D53 -0.01895 0.07164 0.000001000.00000 113 D54 -0.01475 0.06776 0.000001000.00000 114 D55 0.06283 -0.02864 0.000001000.00000 115 D56 0.01595 -0.00223 0.000001000.00000 116 D57 0.02014 -0.00611 0.000001000.00000 117 D58 0.00980 -0.02487 0.000001000.00000 118 D59 -0.03709 0.00153 0.000001000.00000 119 D60 -0.03289 -0.00235 0.000001000.00000 120 D61 0.08202 0.07657 0.000001000.00000 121 D62 0.06521 0.07803 0.000001000.00000 122 D63 0.05675 0.06855 0.000001000.00000 123 D64 0.02300 0.13956 0.000001000.00000 124 D65 0.00620 0.14102 0.000001000.00000 125 D66 -0.00227 0.13154 0.000001000.00000 126 D67 0.01914 0.14346 0.000001000.00000 127 D68 0.00234 0.14491 0.000001000.00000 128 D69 -0.00612 0.13544 0.000001000.00000 129 D70 0.02804 0.03505 0.000001000.00000 130 D71 0.08529 0.00548 0.000001000.00000 131 D72 0.08797 0.00192 0.000001000.00000 132 D73 0.05270 0.05007 0.000001000.00000 133 D74 -0.00047 0.05149 0.000001000.00000 134 D75 -0.05010 0.06511 0.000001000.00000 135 D76 0.14797 0.20550 0.000001000.00000 136 D77 0.16886 0.15994 0.000001000.00000 RFO step: Lambda0=2.940670571D-03 Lambda=-1.18221781D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.04040460 RMS(Int)= 0.00088910 Iteration 2 RMS(Cart)= 0.00082312 RMS(Int)= 0.00030999 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00030999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88000 0.00127 0.00000 -0.00852 -0.00840 2.87161 R2 3.09593 -0.01365 0.00000 -0.12158 -0.12166 2.97427 R3 2.05196 -0.00184 0.00000 -0.00084 -0.00084 2.05112 R4 2.09016 -0.00355 0.00000 -0.02406 -0.02403 2.06613 R5 2.49176 -0.00042 0.00000 -0.00167 -0.00127 2.49048 R6 7.44636 -0.00411 0.00000 -0.10519 -0.10504 7.34132 R7 2.05832 -0.00335 0.00000 -0.01148 -0.01111 2.04721 R8 11.16841 -0.00393 0.00000 -0.13786 -0.13809 11.03032 R9 2.03322 -0.00190 0.00000 -0.00298 -0.00298 2.03024 R10 2.03630 -0.00146 0.00000 -0.00333 -0.00333 2.03298 R11 2.49149 0.00012 0.00000 -0.00049 0.00007 2.49156 R12 2.03663 -0.00128 0.00000 -0.00261 -0.00261 2.03402 R13 2.03264 -0.00194 0.00000 -0.00319 -0.00319 2.02945 R14 2.89101 0.00097 0.00000 -0.01084 -0.01087 2.88014 R15 2.05858 -0.00400 0.00000 -0.01347 -0.01311 2.04547 R16 2.09030 -0.00368 0.00000 -0.02362 -0.02360 2.06670 R17 2.04906 -0.00159 0.00000 -0.00052 -0.00052 2.04854 R18 9.49903 -0.00778 0.00000 -0.13380 -0.13401 9.36502 R19 5.95153 -0.01357 0.00000 -0.13530 -0.13540 5.81613 A1 1.93651 0.00167 0.00000 0.00600 0.00615 1.94266 A2 1.91131 0.00123 0.00000 0.00794 0.00771 1.91902 A3 1.89747 -0.00134 0.00000 0.00485 0.00476 1.90223 A4 1.90776 -0.00283 0.00000 -0.00828 -0.00852 1.89924 A5 1.92274 0.00100 0.00000 -0.00151 -0.00137 1.92137 A6 1.88735 0.00026 0.00000 -0.00924 -0.00911 1.87824 A7 2.18916 -0.00072 0.00000 -0.00092 -0.00115 2.18801 A8 0.42960 -0.00221 0.00000 -0.00777 -0.00748 0.42213 A9 2.04810 0.00018 0.00000 -0.01392 -0.01343 2.03467 A10 2.21385 -0.00069 0.00000 -0.01569 -0.01559 2.19826 A11 2.04365 0.00048 0.00000 0.01514 0.01489 2.05854 A12 1.88780 0.00104 0.00000 0.00702 0.00726 1.89507 A13 0.59548 0.00060 0.00000 0.01862 0.01927 0.61476 A14 2.14616 -0.00093 0.00000 -0.01252 -0.01285 2.13331 A15 2.13671 -0.00098 0.00000 -0.00038 -0.00011 2.13660 A16 2.61639 0.00031 0.00000 0.01519 0.01525 2.63164 A17 1.58939 -0.00189 0.00000 -0.02439 -0.02454 1.56486 A18 1.99978 0.00191 0.00000 0.01289 0.01296 2.01274 A19 0.56403 -0.00091 0.00000 0.00410 0.00479 0.56882 A20 1.65392 0.00069 0.00000 0.00863 0.00842 1.66234 A21 2.52472 -0.00186 0.00000 -0.02545 -0.02541 2.49931 A22 2.11939 0.00008 0.00000 0.00349 0.00370 2.12309 A23 2.15843 -0.00151 0.00000 -0.01501 -0.01528 2.14315 A24 2.00535 0.00142 0.00000 0.01151 0.01157 2.01693 A25 2.24654 0.00087 0.00000 -0.00018 0.00011 2.24666 A26 0.40631 -0.00163 0.00000 -0.00288 -0.00275 0.40356 A27 1.88855 -0.00063 0.00000 -0.00839 -0.00834 1.88021 A28 2.15738 0.00083 0.00000 0.00792 0.00824 2.16562 A29 2.04831 0.00034 0.00000 0.01292 0.01252 2.06083 A30 2.07709 -0.00118 0.00000 -0.02060 -0.02056 2.05653 A31 1.96084 0.00107 0.00000 0.00121 0.00149 1.96233 A32 1.90709 0.00173 0.00000 0.00551 0.00538 1.91247 A33 1.92015 -0.00294 0.00000 -0.00759 -0.00775 1.91240 A34 1.88014 -0.00160 0.00000 0.00803 0.00786 1.88800 A35 1.92159 0.00149 0.00000 -0.00864 -0.00855 1.91305 A36 1.87139 0.00027 0.00000 0.00202 0.00197 1.87336 A37 0.87039 -0.00066 0.00000 0.00098 0.00148 0.87187 A38 0.86966 0.00097 0.00000 0.01604 0.01662 0.88628 A39 0.53730 -0.00188 0.00000 -0.00915 -0.00897 0.52833 A40 0.52214 -0.00117 0.00000 -0.00223 -0.00235 0.51979 D1 2.03946 -0.00032 0.00000 0.00086 0.00142 2.04088 D2 0.25304 0.00041 0.00000 0.03876 0.03913 0.29218 D3 -1.02739 0.00069 0.00000 -0.00466 -0.00439 -1.03178 D4 -2.13625 -0.00198 0.00000 -0.00042 -0.00017 -2.13641 D5 2.36052 -0.00124 0.00000 0.03748 0.03755 2.39807 D6 1.08009 -0.00097 0.00000 -0.00594 -0.00598 1.07411 D7 -0.07759 -0.00173 0.00000 -0.00420 -0.00394 -0.08153 D8 -1.86401 -0.00100 0.00000 0.03370 0.03377 -1.83023 D9 3.13875 -0.00073 0.00000 -0.00973 -0.00975 3.12899 D10 -2.84696 -0.00111 0.00000 0.03735 0.03683 -2.81013 D11 1.35058 -0.00094 0.00000 0.02282 0.02233 1.37291 D12 -0.69953 -0.00058 0.00000 0.02154 0.02131 -0.67822 D13 1.32665 -0.00186 0.00000 0.02906 0.02892 1.35557 D14 -0.75899 -0.00168 0.00000 0.01453 0.01442 -0.74457 D15 -2.80910 -0.00132 0.00000 0.01325 0.01340 -2.79570 D16 -0.74483 -0.00105 0.00000 0.04633 0.04593 -0.69890 D17 -2.83048 -0.00087 0.00000 0.03180 0.03144 -2.79904 D18 1.40260 -0.00051 0.00000 0.03052 0.03042 1.43301 D19 2.33040 0.00167 0.00000 0.03291 0.03328 2.36369 D20 0.20494 -0.00016 0.00000 0.02333 0.02346 0.22839 D21 -1.87901 0.00254 0.00000 0.03988 0.03997 -1.83903 D22 -0.38019 0.00289 0.00000 0.03417 0.03316 -0.34703 D23 -3.02961 0.00124 0.00000 0.00168 0.00135 -3.02826 D24 0.07476 0.00108 0.00000 0.00184 0.00161 0.07636 D25 0.15315 -0.00017 0.00000 0.02213 0.02124 0.17439 D26 -2.49628 -0.00181 0.00000 -0.01037 -0.01056 -2.50684 D27 0.60809 -0.00197 0.00000 -0.01021 -0.01031 0.59779 D28 2.68683 0.00187 0.00000 0.03857 0.03794 2.72478 D29 0.03741 0.00022 0.00000 0.00607 0.00614 0.04355 D30 -3.14140 0.00006 0.00000 0.00623 0.00639 -3.13501 D31 -0.95303 -0.00140 0.00000 0.11635 0.11680 -0.83623 D32 -2.45554 0.00000 0.00000 0.09726 0.09734 -2.35820 D33 1.70151 -0.00007 0.00000 0.12946 0.12972 1.83122 D34 -2.62767 0.00005 0.00000 0.08950 0.08998 -2.53769 D35 2.15301 0.00145 0.00000 0.07040 0.07052 2.22353 D36 0.02686 0.00139 0.00000 0.10261 0.10290 0.12977 D37 1.07860 -0.00174 0.00000 0.07108 0.07150 1.15010 D38 -0.42391 -0.00034 0.00000 0.05198 0.05205 -0.37186 D39 -2.55005 -0.00041 0.00000 0.08419 0.08442 -2.46563 D40 0.58416 -0.00226 0.00000 0.01970 0.01918 0.60334 D41 -2.48903 -0.00128 0.00000 0.01522 0.01440 -2.47463 D42 0.15072 -0.00015 0.00000 0.02047 0.02014 0.17086 D43 -2.39041 0.00024 0.00000 0.12577 0.12505 -2.26536 D44 0.19097 0.00069 0.00000 0.10209 0.10170 0.29267 D45 2.77354 0.00235 0.00000 0.09899 0.09846 2.87200 D46 -1.47842 -0.00225 0.00000 0.09182 0.09175 -1.38667 D47 1.10296 -0.00181 0.00000 0.06814 0.06841 1.17137 D48 -2.59765 -0.00015 0.00000 0.06504 0.06516 -2.53249 D49 1.13124 -0.00099 0.00000 0.09928 0.09918 1.23043 D50 -2.57057 -0.00055 0.00000 0.07560 0.07584 -2.49472 D51 0.01201 0.00111 0.00000 0.07250 0.07260 0.08460 D52 0.16493 0.00037 0.00000 0.02921 0.02897 0.19391 D53 0.65812 -0.00142 0.00000 0.02914 0.02911 0.68724 D54 -2.45237 -0.00086 0.00000 0.02036 0.02010 -2.43227 D55 -0.50458 0.00094 0.00000 -0.00179 -0.00190 -0.50648 D56 -0.01139 -0.00085 0.00000 -0.00186 -0.00176 -0.01315 D57 -3.12188 -0.00030 0.00000 -0.01064 -0.01078 -3.13266 D58 2.63086 -0.00010 0.00000 -0.00195 -0.00190 2.62896 D59 3.12405 -0.00189 0.00000 -0.00202 -0.00176 3.12229 D60 0.01356 -0.00134 0.00000 -0.01080 -0.01078 0.00278 D61 0.26860 0.00013 0.00000 0.03816 0.03818 0.30678 D62 2.36989 0.00187 0.00000 0.05108 0.05110 2.42099 D63 -1.87802 0.00208 0.00000 0.05339 0.05325 -1.82476 D64 -1.66569 -0.00051 0.00000 0.05582 0.05594 -1.60974 D65 0.43560 0.00123 0.00000 0.06874 0.06886 0.50447 D66 2.47088 0.00144 0.00000 0.07105 0.07101 2.54189 D67 1.44433 -0.00105 0.00000 0.06531 0.06549 1.50982 D68 -2.73757 0.00069 0.00000 0.07823 0.07841 -2.65916 D69 -0.70229 0.00090 0.00000 0.08053 0.08056 -0.62173 D70 0.15083 -0.00039 0.00000 0.01793 0.01730 0.16813 D71 2.86869 0.00098 0.00000 0.02602 0.02546 2.89415 D72 -0.24329 0.00148 0.00000 0.01716 0.01653 -0.22676 D73 0.19848 0.00013 0.00000 0.02535 0.02571 0.22418 D74 -1.93634 -0.00122 0.00000 0.01562 0.01569 -1.92065 D75 2.27906 -0.00227 0.00000 0.02047 0.02054 2.29960 D76 -2.40013 -0.00067 0.00000 0.10199 0.10153 -2.29860 D77 -2.55587 -0.00041 0.00000 0.06648 0.06664 -2.48923 Item Value Threshold Converged? Maximum Force 0.013655 0.000450 NO RMS Force 0.002317 0.000300 NO Maximum Displacement 0.162987 0.001800 NO RMS Displacement 0.040367 0.001200 NO Predicted change in Energy=-4.541535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473098 0.083607 -0.571821 2 6 0 1.865617 0.556860 -0.189625 3 6 0 2.935991 -0.207872 -0.109876 4 6 0 -2.900765 -0.162743 -0.137129 5 6 0 -1.795773 -0.570012 0.455751 6 6 0 -0.544659 0.286347 0.611512 7 1 0 0.118800 0.635380 -1.436763 8 1 0 1.962295 1.597027 0.097306 9 1 0 -1.766505 -1.581865 0.839056 10 1 0 -0.852237 1.334966 0.654706 11 1 0 -0.058977 0.053179 1.552200 12 1 0 0.520164 -0.972770 -0.849788 13 1 0 3.874778 0.157621 0.263408 14 1 0 2.922825 -1.248601 -0.382027 15 1 0 -2.989593 0.828874 -0.546215 16 1 0 -3.765060 -0.789997 -0.250695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519589 0.000000 3 C 2.522735 1.317906 0.000000 4 C 3.410660 4.820683 5.836994 0.000000 5 C 2.575054 3.884859 4.779192 1.318477 0.000000 6 C 1.573915 2.554296 3.588813 2.512645 1.524106 7 H 1.085406 2.147764 3.226185 3.382872 2.949605 8 H 2.226180 1.083338 2.061230 5.176978 4.352886 9 H 3.127330 4.338738 4.990170 2.062375 1.082417 10 H 2.196993 2.950436 4.161202 2.658308 2.135131 11 H 2.189861 2.644184 3.435182 3.313037 2.146399 12 H 1.093349 2.141455 2.639841 3.587029 2.688905 13 H 3.503500 2.097941 1.074359 6.794928 5.720280 14 H 2.794989 2.101047 1.075805 5.929019 4.840199 15 H 3.542077 4.875880 6.031399 1.076357 2.094283 16 H 4.339157 5.789842 6.727762 1.073941 2.103699 6 7 8 9 10 6 C 0.000000 7 H 2.181154 0.000000 8 H 2.875258 2.583913 0.000000 9 H 2.243859 3.694577 4.955754 0.000000 10 H 1.093650 2.409683 2.881139 3.062315 0.000000 11 H 1.084042 3.050321 2.930141 2.469332 1.754347 12 H 2.203320 1.758345 3.095252 2.907240 3.077763 13 H 4.434994 4.150446 2.399390 5.931379 4.887118 14 H 3.920029 3.538984 3.041377 4.857152 4.690493 15 H 2.759052 3.239231 5.052264 3.037529 2.503324 16 H 3.503270 4.303814 6.214626 2.410152 3.717493 11 12 13 14 15 11 H 0.000000 12 H 2.675354 0.000000 13 H 4.140812 3.710852 0.000000 14 H 3.785104 2.463263 1.816661 0.000000 15 H 3.686944 3.956825 6.944469 6.268935 0.000000 16 H 4.206712 4.330757 7.715530 6.704877 1.819182 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505057 0.145164 -0.534610 2 6 0 1.903658 0.439197 -0.018266 3 6 0 2.913394 -0.407706 -0.026239 4 6 0 -2.896451 0.088103 -0.291529 5 6 0 -1.855872 -0.496666 0.268491 6 6 0 -0.559620 0.222846 0.621952 7 1 0 0.237022 0.860325 -1.305848 8 1 0 2.055268 1.405612 0.447221 9 1 0 -1.916704 -1.557880 0.472817 10 1 0 -0.796825 1.269603 0.831961 11 1 0 -0.143102 -0.202046 1.528113 12 1 0 0.495044 -0.849697 -0.988002 13 1 0 3.853133 -0.183331 0.443645 14 1 0 2.844130 -1.383559 -0.473755 15 1 0 -2.894923 1.138336 -0.527225 16 1 0 -3.794035 -0.442992 -0.547715 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8888471 1.3801292 1.3712050 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2206265900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.012623 -0.001872 0.000147 Ang= -1.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722451. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688767209 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003800289 -0.004839543 0.002650442 2 6 -0.000188786 0.003796454 0.005492506 3 6 -0.001695018 -0.003585607 0.001040582 4 6 0.001702746 0.003599927 -0.000882861 5 6 -0.001328061 -0.002622372 -0.003015542 6 6 -0.005030844 0.002437556 -0.002997246 7 1 -0.001844323 -0.000937191 0.000845954 8 1 -0.003693422 -0.003505424 -0.001662267 9 1 0.004464864 0.004647950 -0.000783436 10 1 0.004814214 -0.005070693 -0.001126320 11 1 0.001193249 -0.001263306 -0.001568903 12 1 -0.001637810 0.005970677 0.002867262 13 1 -0.000267212 0.002320731 -0.003489515 14 1 -0.001793681 0.000398280 0.000664485 15 1 0.000029888 -0.000158627 0.001084515 16 1 0.001473907 -0.001188814 0.000880345 ------------------------------------------------------------------- Cartesian Forces: Max 0.005970677 RMS 0.002835671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004803121 RMS 0.000897399 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00731 0.00768 0.01061 0.01128 0.01416 Eigenvalues --- 0.01518 0.01613 0.01762 0.02038 0.02277 Eigenvalues --- 0.02467 0.02897 0.03525 0.04267 0.05247 Eigenvalues --- 0.06061 0.06548 0.06902 0.08128 0.08745 Eigenvalues --- 0.11004 0.11397 0.11840 0.13889 0.14485 Eigenvalues --- 0.15180 0.15626 0.16696 0.23232 0.25877 Eigenvalues --- 0.29197 0.31205 0.33272 0.33712 0.33732 Eigenvalues --- 0.33990 0.34986 0.34989 0.35179 0.35185 Eigenvalues --- 0.41963 0.577041000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 D31 D33 D47 D49 1 0.29102 0.27456 0.24462 0.22745 0.21472 D43 D76 D37 D32 D39 1 0.20957 0.19868 0.19582 0.18276 0.16589 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01893 -0.00517 -0.00260 -0.00731 2 R2 -0.30814 0.12267 -0.00096 0.00768 3 R3 -0.00165 0.00060 0.00027 0.01061 4 R4 -0.05164 0.00371 -0.00138 0.01128 5 R5 -0.00258 0.00037 0.00055 0.01416 6 R6 -0.13682 0.02550 -0.00011 0.01518 7 R7 -0.01672 0.00285 0.00035 0.01613 8 R8 0.00756 -0.11315 0.00082 0.01762 9 R9 -0.00273 0.00048 -0.00193 0.02038 10 R10 -0.00258 0.00189 -0.00356 0.02277 11 R11 0.01165 0.00266 0.00086 0.02467 12 R12 -0.00259 0.00182 -0.00251 0.02897 13 R13 -0.00273 0.00068 -0.00018 0.03525 14 R14 -0.01980 -0.00556 -0.00244 0.04267 15 R15 -0.02100 0.00091 -0.00553 0.05247 16 R16 -0.05733 0.00336 0.00083 0.06061 17 R17 -0.00164 -0.00057 -0.00063 0.06548 18 R18 -0.25212 0.04096 0.00038 0.06902 19 R19 -0.37445 0.08681 0.00140 0.08128 20 A1 0.04986 -0.01528 0.00037 0.08745 21 A2 -0.02707 0.00506 0.00068 0.11004 22 A3 -0.01958 0.00017 -0.00214 0.11397 23 A4 -0.05574 0.01204 0.00169 0.11840 24 A5 0.01127 0.00564 0.00181 0.13889 25 A6 0.04104 -0.00734 -0.00030 0.14485 26 A7 0.06363 -0.00175 0.00009 0.15180 27 A8 -0.02338 0.03689 0.00215 0.15626 28 A9 -0.03511 0.00033 -0.00060 0.16696 29 A10 0.05621 -0.04665 -0.00162 0.23232 30 A11 -0.02809 0.00177 0.00318 0.25877 31 A12 -0.01835 0.02489 -0.00185 0.29197 32 A13 -0.03023 0.05194 0.00058 0.31205 33 A14 -0.02266 0.01114 0.00008 0.33272 34 A15 -0.01163 -0.00275 -0.00009 0.33712 35 A16 -0.03005 0.04324 -0.00086 0.33732 36 A17 0.01118 -0.05032 -0.00042 0.33990 37 A18 0.03398 -0.00819 -0.00015 0.34986 38 A19 -0.02556 0.03819 -0.00069 0.34989 39 A20 0.01949 -0.00914 -0.00022 0.35179 40 A21 -0.04013 -0.01273 -0.00087 0.35185 41 A22 0.00821 -0.00144 -0.00064 0.41963 42 A23 -0.02515 0.01149 0.00004 0.57704 43 A24 0.01670 -0.01003 0.000001000.00000 44 A25 0.05193 -0.03106 0.000001000.00000 45 A26 -0.04224 0.02525 0.000001000.00000 46 A27 -0.02633 0.01187 0.000001000.00000 47 A28 0.03531 -0.00199 0.000001000.00000 48 A29 -0.00641 0.00465 0.000001000.00000 49 A30 -0.02894 -0.00263 0.000001000.00000 50 A31 0.07061 -0.00234 0.000001000.00000 51 A32 -0.04102 0.00204 0.000001000.00000 52 A33 -0.05376 0.00662 0.000001000.00000 53 A34 -0.01915 0.00149 0.000001000.00000 54 A35 0.06564 -0.00820 0.000001000.00000 55 A36 -0.02624 0.00043 0.000001000.00000 56 A37 0.02768 0.00399 0.000001000.00000 57 A38 0.03539 0.01643 0.000001000.00000 58 A39 0.01823 0.02573 0.000001000.00000 59 A40 -0.03195 0.02241 0.000001000.00000 60 D1 0.05773 -0.04106 0.000001000.00000 61 D2 0.06268 0.05820 0.000001000.00000 62 D3 0.05178 -0.04713 0.000001000.00000 63 D4 0.00216 -0.03254 0.000001000.00000 64 D5 0.00711 0.06672 0.000001000.00000 65 D6 -0.00379 -0.03861 0.000001000.00000 66 D7 0.02462 -0.03840 0.000001000.00000 67 D8 0.02957 0.06087 0.000001000.00000 68 D9 0.01867 -0.04447 0.000001000.00000 69 D10 0.05978 0.09639 0.000001000.00000 70 D11 0.06600 0.09464 0.000001000.00000 71 D12 0.15338 0.08904 0.000001000.00000 72 D13 0.09884 0.09181 0.000001000.00000 73 D14 0.10506 0.09006 0.000001000.00000 74 D15 0.19244 0.08446 0.000001000.00000 75 D16 0.07563 0.09031 0.000001000.00000 76 D17 0.08185 0.08857 0.000001000.00000 77 D18 0.16923 0.08297 0.000001000.00000 78 D19 0.13460 0.03011 0.000001000.00000 79 D20 0.07824 0.04537 0.000001000.00000 80 D21 0.11484 0.03205 0.000001000.00000 81 D22 0.03160 -0.00311 0.000001000.00000 82 D23 0.01240 -0.00448 0.000001000.00000 83 D24 0.00226 0.00225 0.000001000.00000 84 D25 0.02562 0.03490 0.000001000.00000 85 D26 0.00642 0.03352 0.000001000.00000 86 D27 -0.00372 0.04025 0.000001000.00000 87 D28 0.03744 0.00298 0.000001000.00000 88 D29 0.01824 0.00161 0.000001000.00000 89 D30 0.00810 0.00834 0.000001000.00000 90 D31 0.12340 0.27456 0.000001000.00000 91 D32 0.19037 0.18276 0.000001000.00000 92 D33 0.16158 0.24462 0.000001000.00000 93 D34 0.09674 0.16241 0.000001000.00000 94 D35 0.16371 0.07061 0.000001000.00000 95 D36 0.13492 0.13247 0.000001000.00000 96 D37 0.09135 0.19582 0.000001000.00000 97 D38 0.15832 0.10402 0.000001000.00000 98 D39 0.12952 0.16589 0.000001000.00000 99 D40 0.00256 0.08781 0.000001000.00000 100 D41 -0.00676 0.08235 0.000001000.00000 101 D42 0.02818 0.03378 0.000001000.00000 102 D43 0.14561 0.20957 0.000001000.00000 103 D44 0.17294 0.14600 0.000001000.00000 104 D45 0.17998 0.06409 0.000001000.00000 105 D46 0.05132 0.29102 0.000001000.00000 106 D47 0.07865 0.22745 0.000001000.00000 107 D48 0.08569 0.14554 0.000001000.00000 108 D49 0.12425 0.21472 0.000001000.00000 109 D50 0.15157 0.15115 0.000001000.00000 110 D51 0.15861 0.06924 0.000001000.00000 111 D52 0.02705 0.04319 0.000001000.00000 112 D53 -0.01506 0.07667 0.000001000.00000 113 D54 -0.01226 0.07549 0.000001000.00000 114 D55 0.05918 -0.03794 0.000001000.00000 115 D56 0.01707 -0.00446 0.000001000.00000 116 D57 0.01987 -0.00563 0.000001000.00000 117 D58 0.00837 -0.03385 0.000001000.00000 118 D59 -0.03373 -0.00037 0.000001000.00000 119 D60 -0.03094 -0.00154 0.000001000.00000 120 D61 0.08402 0.07021 0.000001000.00000 121 D62 0.06426 0.07230 0.000001000.00000 122 D63 0.05802 0.06916 0.000001000.00000 123 D64 0.02566 0.14806 0.000001000.00000 124 D65 0.00590 0.15014 0.000001000.00000 125 D66 -0.00034 0.14701 0.000001000.00000 126 D67 0.02313 0.14932 0.000001000.00000 127 D68 0.00337 0.15140 0.000001000.00000 128 D69 -0.00287 0.14827 0.000001000.00000 129 D70 0.02674 0.03090 0.000001000.00000 130 D71 0.07945 -0.00692 0.000001000.00000 131 D72 0.08126 -0.00803 0.000001000.00000 132 D73 0.05325 0.04311 0.000001000.00000 133 D74 0.00408 0.04378 0.000001000.00000 134 D75 -0.04896 0.05242 0.000001000.00000 135 D76 0.14840 0.19868 0.000001000.00000 136 D77 0.17215 0.14411 0.000001000.00000 RFO step: Lambda0=8.325414329D-04 Lambda=-2.13610070D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03266151 RMS(Int)= 0.00066979 Iteration 2 RMS(Cart)= 0.00064562 RMS(Int)= 0.00025349 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00025349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87161 -0.00057 0.00000 -0.01577 -0.01558 2.85603 R2 2.97427 -0.00178 0.00000 -0.03014 -0.03016 2.94410 R3 2.05112 -0.00055 0.00000 0.00016 0.00016 2.05128 R4 2.06613 -0.00210 0.00000 -0.01428 -0.01432 2.05181 R5 2.49048 -0.00058 0.00000 -0.00423 -0.00368 2.48680 R6 7.34132 -0.00109 0.00000 -0.07389 -0.07388 7.26744 R7 2.04721 -0.00145 0.00000 -0.00880 -0.00864 2.03857 R8 11.03032 -0.00263 0.00000 -0.12430 -0.12465 10.90567 R9 2.03024 -0.00066 0.00000 -0.00159 -0.00159 2.02866 R10 2.03298 -0.00053 0.00000 -0.00176 -0.00176 2.03122 R11 2.49156 -0.00072 0.00000 -0.00457 -0.00406 2.48750 R12 2.03402 -0.00056 0.00000 -0.00180 -0.00180 2.03222 R13 2.02945 -0.00058 0.00000 -0.00126 -0.00126 2.02819 R14 2.88014 -0.00045 0.00000 -0.01544 -0.01544 2.86470 R15 2.04547 -0.00174 0.00000 -0.00984 -0.00966 2.03581 R16 2.06670 -0.00215 0.00000 -0.01432 -0.01439 2.05231 R17 2.04854 -0.00056 0.00000 0.00003 0.00003 2.04858 R18 9.36502 -0.00408 0.00000 -0.10904 -0.10907 9.25595 R19 5.81613 -0.00480 0.00000 -0.04944 -0.04939 5.76674 A1 1.94266 0.00056 0.00000 -0.00618 -0.00605 1.93661 A2 1.91902 0.00045 0.00000 0.00859 0.00862 1.92764 A3 1.90223 0.00017 0.00000 0.00762 0.00750 1.90973 A4 1.89924 -0.00096 0.00000 0.00132 0.00117 1.90041 A5 1.92137 -0.00010 0.00000 -0.00259 -0.00250 1.91887 A6 1.87824 -0.00014 0.00000 -0.00886 -0.00885 1.86939 A7 2.18801 -0.00084 0.00000 -0.00890 -0.00895 2.17906 A8 0.42213 -0.00043 0.00000 0.00315 0.00318 0.42530 A9 2.03467 0.00006 0.00000 -0.00832 -0.00823 2.02644 A10 2.19826 -0.00057 0.00000 -0.01558 -0.01560 2.18265 A11 2.05854 0.00078 0.00000 0.01789 0.01781 2.07635 A12 1.89507 0.00017 0.00000 0.00272 0.00293 1.89799 A13 0.61476 0.00052 0.00000 0.01908 0.01973 0.63449 A14 2.13331 -0.00019 0.00000 -0.00639 -0.00647 2.12684 A15 2.13660 -0.00085 0.00000 -0.00346 -0.00329 2.13331 A16 2.63164 0.00071 0.00000 0.02620 0.02641 2.65805 A17 1.56486 -0.00148 0.00000 -0.02757 -0.02786 1.53700 A18 2.01274 0.00105 0.00000 0.01020 0.01005 2.02279 A19 0.56882 -0.00023 0.00000 0.01143 0.01194 0.58077 A20 1.66234 0.00045 0.00000 0.00524 0.00514 1.66749 A21 2.49931 -0.00115 0.00000 -0.02048 -0.02050 2.47882 A22 2.12309 0.00026 0.00000 0.00299 0.00296 2.12605 A23 2.14315 -0.00108 0.00000 -0.01027 -0.01017 2.13298 A24 2.01693 0.00082 0.00000 0.00731 0.00723 2.02415 A25 2.24666 0.00022 0.00000 -0.00689 -0.00661 2.24004 A26 0.40356 -0.00019 0.00000 0.00655 0.00675 0.41031 A27 1.88021 -0.00088 0.00000 -0.01075 -0.01060 1.86961 A28 2.16562 0.00010 0.00000 0.00909 0.00987 2.17549 A29 2.06083 0.00087 0.00000 0.01592 0.01547 2.07629 A30 2.05653 -0.00097 0.00000 -0.02490 -0.02523 2.03130 A31 1.96233 0.00031 0.00000 -0.00967 -0.00976 1.95257 A32 1.91247 0.00025 0.00000 0.00181 0.00190 1.91437 A33 1.91240 -0.00118 0.00000 -0.00587 -0.00605 1.90635 A34 1.88800 0.00003 0.00000 0.01979 0.01988 1.90788 A35 1.91305 0.00032 0.00000 -0.00921 -0.00943 1.90362 A36 1.87336 0.00029 0.00000 0.00408 0.00413 1.87749 A37 0.87187 -0.00011 0.00000 0.00397 0.00425 0.87612 A38 0.88628 0.00092 0.00000 0.01694 0.01722 0.90350 A39 0.52833 -0.00010 0.00000 -0.00216 -0.00218 0.52615 A40 0.51979 0.00024 0.00000 0.00208 0.00205 0.52184 D1 2.04088 0.00017 0.00000 0.00129 0.00157 2.04246 D2 0.29218 -0.00009 0.00000 0.01964 0.01975 0.31193 D3 -1.03178 0.00007 0.00000 -0.01115 -0.01096 -1.04274 D4 -2.13641 -0.00036 0.00000 0.00466 0.00483 -2.13158 D5 2.39807 -0.00063 0.00000 0.02301 0.02301 2.42108 D6 1.07411 -0.00047 0.00000 -0.00778 -0.00771 1.06640 D7 -0.08153 -0.00017 0.00000 0.00341 0.00361 -0.07792 D8 -1.83023 -0.00044 0.00000 0.02176 0.02179 -1.80844 D9 3.12899 -0.00028 0.00000 -0.00903 -0.00893 3.12007 D10 -2.81013 -0.00038 0.00000 0.02190 0.02201 -2.78813 D11 1.37291 -0.00080 0.00000 0.00196 0.00198 1.37489 D12 -0.67822 -0.00061 0.00000 -0.00061 -0.00059 -0.67881 D13 1.35557 -0.00067 0.00000 0.01423 0.01434 1.36991 D14 -0.74457 -0.00109 0.00000 -0.00571 -0.00569 -0.75026 D15 -2.79570 -0.00089 0.00000 -0.00828 -0.00826 -2.80396 D16 -0.69890 0.00013 0.00000 0.02568 0.02578 -0.67312 D17 -2.79904 -0.00029 0.00000 0.00574 0.00575 -2.79329 D18 1.43301 -0.00009 0.00000 0.00317 0.00318 1.43620 D19 2.36369 0.00039 0.00000 -0.00125 -0.00114 2.36254 D20 0.22839 -0.00035 0.00000 0.00311 0.00311 0.23150 D21 -1.83903 0.00094 0.00000 0.00819 0.00823 -1.83080 D22 -0.34703 0.00066 0.00000 0.01928 0.01856 -0.32847 D23 -3.02826 -0.00054 0.00000 -0.02453 -0.02447 -3.05273 D24 0.07636 -0.00016 0.00000 -0.01227 -0.01239 0.06398 D25 0.17439 -0.00015 0.00000 0.01872 0.01799 0.19238 D26 -2.50684 -0.00135 0.00000 -0.02509 -0.02503 -2.53187 D27 0.59779 -0.00096 0.00000 -0.01283 -0.01295 0.58483 D28 2.72478 0.00074 0.00000 0.03092 0.03046 2.75524 D29 0.04355 -0.00046 0.00000 -0.01289 -0.01256 0.03098 D30 -3.13501 -0.00007 0.00000 -0.00063 -0.00048 -3.13550 D31 -0.83623 -0.00097 0.00000 0.09445 0.09484 -0.74140 D32 -2.35820 -0.00052 0.00000 0.04742 0.04727 -2.31093 D33 1.83122 -0.00029 0.00000 0.09471 0.09492 1.92614 D34 -2.53769 0.00009 0.00000 0.08163 0.08223 -2.45546 D35 2.22353 0.00053 0.00000 0.03460 0.03466 2.25819 D36 0.12977 0.00077 0.00000 0.08189 0.08231 0.21207 D37 1.15010 -0.00094 0.00000 0.06537 0.06582 1.21592 D38 -0.37186 -0.00049 0.00000 0.01833 0.01825 -0.35361 D39 -2.46563 -0.00026 0.00000 0.06563 0.06591 -2.39972 D40 0.60334 -0.00049 0.00000 0.02256 0.02219 0.62553 D41 -2.47463 -0.00053 0.00000 0.01209 0.01146 -2.46317 D42 0.17086 -0.00006 0.00000 0.01532 0.01508 0.18593 D43 -2.26536 0.00008 0.00000 0.10978 0.10901 -2.15636 D44 0.29267 0.00009 0.00000 0.07908 0.07886 0.37153 D45 2.87200 0.00099 0.00000 0.06674 0.06653 2.93853 D46 -1.38667 -0.00117 0.00000 0.06456 0.06411 -1.32256 D47 1.17137 -0.00116 0.00000 0.03386 0.03396 1.20533 D48 -2.53249 -0.00026 0.00000 0.02152 0.02164 -2.51085 D49 1.23043 -0.00039 0.00000 0.08476 0.08446 1.31488 D50 -2.49472 -0.00037 0.00000 0.05407 0.05431 -2.44042 D51 0.08460 0.00053 0.00000 0.04173 0.04199 0.12659 D52 0.19391 0.00018 0.00000 0.02383 0.02334 0.21724 D53 0.68724 -0.00004 0.00000 0.03662 0.03622 0.72345 D54 -2.43227 -0.00015 0.00000 0.03030 0.02994 -2.40233 D55 -0.50648 0.00010 0.00000 -0.01652 -0.01663 -0.52312 D56 -0.01315 -0.00012 0.00000 -0.00373 -0.00375 -0.01690 D57 -3.13266 -0.00023 0.00000 -0.01005 -0.01003 3.14050 D58 2.62896 -0.00019 0.00000 -0.01052 -0.01066 2.61830 D59 3.12229 -0.00040 0.00000 0.00227 0.00223 3.12452 D60 0.00278 -0.00051 0.00000 -0.00405 -0.00405 -0.00127 D61 0.30678 -0.00030 0.00000 0.01751 0.01733 0.32411 D62 2.42099 0.00023 0.00000 0.02713 0.02702 2.44801 D63 -1.82476 0.00078 0.00000 0.03814 0.03797 -1.78679 D64 -1.60974 -0.00068 0.00000 0.05630 0.05636 -1.55339 D65 0.50447 -0.00014 0.00000 0.06592 0.06605 0.57052 D66 2.54189 0.00040 0.00000 0.07693 0.07700 2.61890 D67 1.50982 -0.00054 0.00000 0.06309 0.06295 1.57277 D68 -2.65916 -0.00001 0.00000 0.07270 0.07265 -2.58651 D69 -0.62173 0.00053 0.00000 0.08371 0.08360 -0.53813 D70 0.16813 -0.00024 0.00000 0.01263 0.01225 0.18037 D71 2.89415 0.00022 0.00000 0.00667 0.00624 2.90039 D72 -0.22676 0.00010 0.00000 0.00035 0.00007 -0.22669 D73 0.22418 -0.00018 0.00000 0.00509 0.00513 0.22931 D74 -1.92065 -0.00073 0.00000 0.00327 0.00317 -1.91748 D75 2.29960 -0.00129 0.00000 0.00143 0.00133 2.30093 D76 -2.29860 -0.00052 0.00000 0.07718 0.07696 -2.22164 D77 -2.48923 -0.00066 0.00000 0.01133 0.01138 -2.47785 Item Value Threshold Converged? Maximum Force 0.004803 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.140195 0.001800 NO RMS Displacement 0.032788 0.001200 NO Predicted change in Energy=-6.875512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458233 0.110449 -0.560161 2 6 0 1.849505 0.557786 -0.174912 3 6 0 2.903139 -0.228489 -0.116871 4 6 0 -2.867497 -0.186338 -0.169849 5 6 0 -1.775448 -0.555426 0.465695 6 6 0 -0.537136 0.304839 0.622493 7 1 0 0.101710 0.675162 -1.415895 8 1 0 1.951840 1.590926 0.118143 9 1 0 -1.732646 -1.540002 0.900851 10 1 0 -0.830529 1.348566 0.685933 11 1 0 -0.042077 0.046965 1.551797 12 1 0 0.483601 -0.934228 -0.854961 13 1 0 3.852937 0.122255 0.239931 14 1 0 2.861864 -1.264219 -0.401319 15 1 0 -2.960086 0.785732 -0.620402 16 1 0 -3.717411 -0.833979 -0.270473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511345 0.000000 3 C 2.507778 1.315957 0.000000 4 C 3.361682 4.775338 5.771034 0.000000 5 C 2.546586 3.845764 4.726039 1.316326 0.000000 6 C 1.557953 2.529010 3.559016 2.509910 1.515935 7 H 1.085491 2.146766 3.217461 3.333317 2.928899 8 H 2.209699 1.078765 2.066513 5.144669 4.315124 9 H 3.107812 4.288331 4.924057 2.065597 1.077303 10 H 2.178667 2.923862 4.131813 2.690266 2.136951 11 H 2.171337 2.611617 3.396267 3.316850 2.132385 12 H 1.085772 2.134072 2.626216 3.501225 2.644036 13 H 3.487736 2.091775 1.073520 6.739984 5.673529 14 H 2.773515 2.096624 1.074873 5.834465 4.770614 15 H 3.484902 4.835554 5.971566 1.075402 2.093246 16 H 4.290906 5.739050 6.649955 1.073274 2.095413 6 7 8 9 10 6 C 0.000000 7 H 2.168016 0.000000 8 H 2.846646 2.571941 0.000000 9 H 2.215889 3.693119 4.898039 0.000000 10 H 1.086034 2.395876 2.850035 3.033781 0.000000 11 H 1.084060 3.036858 2.900843 2.408364 1.750869 12 H 2.181757 1.746603 3.078809 2.891642 3.051629 13 H 4.410491 4.137532 2.405410 5.865037 4.861852 14 H 3.881151 3.522643 3.041355 4.783433 4.652153 15 H 2.765273 3.165380 5.031979 3.038068 2.560919 16 H 3.494059 4.263236 6.178317 2.410344 3.743301 11 12 13 14 15 11 H 0.000000 12 H 2.651709 0.000000 13 H 4.110693 3.696941 0.000000 14 H 3.737210 2.443526 1.820917 0.000000 15 H 3.712008 3.856457 6.899106 6.176197 0.000000 16 H 4.195808 4.242662 7.647553 6.594626 1.821937 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490138 0.172612 -0.520519 2 6 0 1.887295 0.436237 -0.008059 3 6 0 2.879490 -0.427145 -0.051224 4 6 0 -2.863881 0.070129 -0.318125 5 6 0 -1.834345 -0.488308 0.282639 6 6 0 -0.549149 0.232550 0.638579 7 1 0 0.218311 0.904811 -1.274367 8 1 0 2.045708 1.390719 0.469020 9 1 0 -1.882432 -1.534354 0.535739 10 1 0 -0.772384 1.268404 0.876574 11 1 0 -0.121842 -0.222174 1.525045 12 1 0 0.458240 -0.802767 -0.996459 13 1 0 3.831602 -0.219148 0.398959 14 1 0 2.781284 -1.390406 -0.517951 15 1 0 -2.865467 1.110461 -0.590519 16 1 0 -3.750300 -0.481995 -0.565792 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6439707 1.4083593 1.4009553 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4844214988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003797 -0.000851 0.000337 Ang= -0.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722554. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689433279 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003274165 -0.002232696 -0.000963277 2 6 -0.000317642 0.002191467 0.001810121 3 6 0.000516688 -0.001661110 0.001284306 4 6 0.000010270 0.002160648 -0.000634533 5 6 -0.001430607 -0.000733086 -0.000967238 6 6 -0.004196702 -0.000350216 0.001062170 7 1 -0.001035815 -0.000006983 0.000645955 8 1 -0.001445446 -0.000803569 -0.000455471 9 1 0.001921813 0.000561131 -0.000904115 10 1 0.002176017 -0.000498084 -0.000534142 11 1 0.001006699 -0.000087144 -0.000947028 12 1 -0.000342859 0.000760065 0.001758715 13 1 0.000520999 0.001124489 -0.002413344 14 1 -0.001021578 -0.000003388 0.000538852 15 1 -0.000100250 0.000234461 0.000631478 16 1 0.000464250 -0.000655984 0.000087553 ------------------------------------------------------------------- Cartesian Forces: Max 0.004196702 RMS 0.001346191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001077573 RMS 0.000376592 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00261 0.00730 0.01020 0.01072 0.01422 Eigenvalues --- 0.01545 0.01636 0.01776 0.01987 0.02273 Eigenvalues --- 0.02472 0.02878 0.03570 0.04264 0.05093 Eigenvalues --- 0.05980 0.06530 0.06812 0.08070 0.08689 Eigenvalues --- 0.10929 0.11331 0.11828 0.13797 0.14391 Eigenvalues --- 0.15072 0.15633 0.16503 0.23275 0.25712 Eigenvalues --- 0.29198 0.31126 0.33243 0.33712 0.33731 Eigenvalues --- 0.33892 0.34986 0.34989 0.35179 0.35185 Eigenvalues --- 0.42210 0.575091000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 D31 D33 D47 D43 1 0.29512 0.27109 0.23195 0.22722 0.21942 D49 D37 D76 D32 D34 1 0.21744 0.20075 0.18942 0.18012 0.17612 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02205 -0.00290 -0.00143 -0.00261 2 R2 -0.29759 0.12464 -0.00073 0.00730 3 R3 -0.00167 -0.00013 -0.00085 0.01020 4 R4 -0.05236 0.00294 -0.00034 0.01072 5 R5 -0.00561 0.00308 0.00031 0.01422 6 R6 -0.13853 0.03924 0.00032 0.01545 7 R7 -0.01627 0.00174 0.00013 0.01636 8 R8 -0.00282 -0.10714 0.00004 0.01776 9 R9 -0.00269 0.00070 -0.00080 0.01987 10 R10 -0.00255 0.00136 -0.00024 0.02273 11 R11 0.01048 0.00407 0.00029 0.02472 12 R12 -0.00255 0.00160 -0.00053 0.02878 13 R13 -0.00269 0.00085 0.00014 0.03570 14 R14 -0.02306 -0.00310 0.00038 0.04264 15 R15 -0.02080 0.00137 -0.00180 0.05093 16 R16 -0.05803 0.00283 -0.00018 0.05980 17 R17 -0.00166 -0.00225 0.00018 0.06530 18 R18 -0.25685 0.03837 -0.00024 0.06812 19 R19 -0.36978 0.07138 0.00093 0.08070 20 A1 0.04848 -0.00802 0.00134 0.08689 21 A2 -0.02731 0.00659 -0.00086 0.10929 22 A3 -0.01882 0.00791 -0.00047 0.11331 23 A4 -0.05589 -0.00557 0.00141 0.11828 24 A5 0.01083 -0.00135 0.00134 0.13797 25 A6 0.04232 0.00070 0.00081 0.14391 26 A7 0.06166 -0.00731 -0.00010 0.15072 27 A8 -0.02089 0.03446 0.00115 0.15633 28 A9 -0.03314 0.00088 0.00048 0.16503 29 A10 0.05435 -0.04671 -0.00019 0.23275 30 A11 -0.02816 0.00682 0.00080 0.25712 31 A12 -0.01763 0.02413 -0.00006 0.29198 32 A13 -0.02748 0.05626 0.00000 0.31126 33 A14 -0.02427 0.01641 0.00008 0.33243 34 A15 -0.01013 -0.00921 0.00007 0.33712 35 A16 -0.03128 0.05799 -0.00039 0.33731 36 A17 0.01111 -0.06328 0.00015 0.33892 37 A18 0.03423 -0.00703 0.00002 0.34986 38 A19 -0.02309 0.04322 -0.00009 0.34989 39 A20 0.01919 -0.00674 0.00001 0.35179 40 A21 -0.04055 -0.02209 0.00003 0.35185 41 A22 0.01085 0.00052 0.00069 0.42210 42 A23 -0.02763 0.00671 0.00026 0.57509 43 A24 0.01677 -0.00723 0.000001000.00000 44 A25 0.05048 -0.03125 0.000001000.00000 45 A26 -0.03979 0.02723 0.000001000.00000 46 A27 -0.02730 0.00474 0.000001000.00000 47 A28 0.03138 -0.00096 0.000001000.00000 48 A29 -0.00485 0.00746 0.000001000.00000 49 A30 -0.02655 -0.00664 0.000001000.00000 50 A31 0.06936 0.00018 0.000001000.00000 51 A32 -0.04275 -0.00549 0.000001000.00000 52 A33 -0.05167 -0.01079 0.000001000.00000 53 A34 -0.01832 0.00930 0.000001000.00000 54 A35 0.06687 0.00385 0.000001000.00000 55 A36 -0.02657 0.00310 0.000001000.00000 56 A37 0.02872 0.00573 0.000001000.00000 57 A38 0.03790 0.02400 0.000001000.00000 58 A39 0.02069 0.03009 0.000001000.00000 59 A40 -0.03075 0.02620 0.000001000.00000 60 D1 0.05783 -0.02855 0.000001000.00000 61 D2 0.06302 0.05824 0.000001000.00000 62 D3 0.05129 -0.03681 0.000001000.00000 63 D4 0.00131 -0.03648 0.000001000.00000 64 D5 0.00650 0.05032 0.000001000.00000 65 D6 -0.00523 -0.04474 0.000001000.00000 66 D7 0.02537 -0.02693 0.000001000.00000 67 D8 0.03057 0.05987 0.000001000.00000 68 D9 0.01884 -0.03518 0.000001000.00000 69 D10 0.06131 0.09713 0.000001000.00000 70 D11 0.06786 0.08902 0.000001000.00000 71 D12 0.15521 0.09480 0.000001000.00000 72 D13 0.10140 0.09773 0.000001000.00000 73 D14 0.10795 0.08962 0.000001000.00000 74 D15 0.19530 0.09539 0.000001000.00000 75 D16 0.07670 0.10090 0.000001000.00000 76 D17 0.08325 0.09279 0.000001000.00000 77 D18 0.17060 0.09857 0.000001000.00000 78 D19 0.13373 0.04166 0.000001000.00000 79 D20 0.07871 0.04737 0.000001000.00000 80 D21 0.11519 0.05436 0.000001000.00000 81 D22 0.02808 0.00118 0.000001000.00000 82 D23 0.00995 -0.01280 0.000001000.00000 83 D24 0.00191 -0.00449 0.000001000.00000 84 D25 0.02399 0.03405 0.000001000.00000 85 D26 0.00585 0.02007 0.000001000.00000 86 D27 -0.00219 0.02838 0.000001000.00000 87 D28 0.03475 0.00947 0.000001000.00000 88 D29 0.01662 -0.00451 0.000001000.00000 89 D30 0.00858 0.00379 0.000001000.00000 90 D31 0.12679 0.27109 0.000001000.00000 91 D32 0.19197 0.18012 0.000001000.00000 92 D33 0.16259 0.23195 0.000001000.00000 93 D34 0.09929 0.17612 0.000001000.00000 94 D35 0.16447 0.08515 0.000001000.00000 95 D36 0.13509 0.13699 0.000001000.00000 96 D37 0.09527 0.20075 0.000001000.00000 97 D38 0.16044 0.10978 0.000001000.00000 98 D39 0.13106 0.16161 0.000001000.00000 99 D40 0.00399 0.08079 0.000001000.00000 100 D41 -0.00524 0.07352 0.000001000.00000 101 D42 0.02728 0.03134 0.000001000.00000 102 D43 0.14613 0.21942 0.000001000.00000 103 D44 0.17338 0.15153 0.000001000.00000 104 D45 0.17931 0.06744 0.000001000.00000 105 D46 0.05205 0.29512 0.000001000.00000 106 D47 0.07929 0.22722 0.000001000.00000 107 D48 0.08523 0.14313 0.000001000.00000 108 D49 0.12656 0.21744 0.000001000.00000 109 D50 0.15380 0.14955 0.000001000.00000 110 D51 0.15974 0.06546 0.000001000.00000 111 D52 0.02567 0.04261 0.000001000.00000 112 D53 -0.01307 0.07701 0.000001000.00000 113 D54 -0.01117 0.08802 0.000001000.00000 114 D55 0.05656 -0.04634 0.000001000.00000 115 D56 0.01782 -0.01194 0.000001000.00000 116 D57 0.01972 -0.00093 0.000001000.00000 117 D58 0.00630 -0.04301 0.000001000.00000 118 D59 -0.03244 -0.00861 0.000001000.00000 119 D60 -0.03054 0.00240 0.000001000.00000 120 D61 0.08413 0.06629 0.000001000.00000 121 D62 0.06326 0.06588 0.000001000.00000 122 D63 0.05918 0.07712 0.000001000.00000 123 D64 0.02625 0.14262 0.000001000.00000 124 D65 0.00538 0.14220 0.000001000.00000 125 D66 0.00130 0.15344 0.000001000.00000 126 D67 0.02456 0.13198 0.000001000.00000 127 D68 0.00369 0.13156 0.000001000.00000 128 D69 -0.00039 0.14280 0.000001000.00000 129 D70 0.02533 0.02661 0.000001000.00000 130 D71 0.07573 -0.02053 0.000001000.00000 131 D72 0.07697 -0.01046 0.000001000.00000 132 D73 0.05329 0.04511 0.000001000.00000 133 D74 0.00671 0.04237 0.000001000.00000 134 D75 -0.04792 0.03092 0.000001000.00000 135 D76 0.14746 0.18942 0.000001000.00000 136 D77 0.17326 0.14905 0.000001000.00000 RFO step: Lambda0=6.298992846D-04 Lambda=-3.66868699D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03577029 RMS(Int)= 0.00106686 Iteration 2 RMS(Cart)= 0.00099875 RMS(Int)= 0.00051145 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00051145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85603 -0.00025 0.00000 -0.00441 -0.00397 2.85206 R2 2.94410 0.00008 0.00000 0.03673 0.03644 2.98055 R3 2.05128 -0.00017 0.00000 -0.00015 -0.00015 2.05113 R4 2.05181 -0.00019 0.00000 -0.00097 -0.00086 2.05095 R5 2.48680 0.00046 0.00000 0.00181 0.00294 2.48973 R6 7.26744 -0.00002 0.00000 -0.00017 -0.00016 7.26728 R7 2.03857 -0.00027 0.00000 -0.00168 -0.00126 2.03731 R8 10.90567 -0.00022 0.00000 -0.06637 -0.06694 10.83873 R9 2.02866 0.00003 0.00000 0.00045 0.00045 2.02911 R10 2.03122 -0.00010 0.00000 -0.00005 -0.00005 2.03117 R11 2.48750 0.00010 0.00000 0.00109 0.00208 2.48958 R12 2.03222 -0.00004 0.00000 0.00029 0.00029 2.03250 R13 2.02819 0.00002 0.00000 0.00050 0.00050 2.02870 R14 2.86470 -0.00017 0.00000 -0.00384 -0.00373 2.86098 R15 2.03581 -0.00004 0.00000 -0.00073 -0.00035 2.03546 R16 2.05231 -0.00025 0.00000 -0.00097 -0.00091 2.05140 R17 2.04858 -0.00033 0.00000 -0.00153 -0.00153 2.04705 R18 9.25595 -0.00108 0.00000 -0.02171 -0.02186 9.23409 R19 5.76674 -0.00095 0.00000 0.00779 0.00772 5.77447 A1 1.93661 0.00027 0.00000 -0.00121 -0.00073 1.93588 A2 1.92764 0.00024 0.00000 0.00738 0.00744 1.93508 A3 1.90973 0.00032 0.00000 0.00586 0.00547 1.91521 A4 1.90041 -0.00064 0.00000 -0.00944 -0.00971 1.89071 A5 1.91887 -0.00048 0.00000 -0.00745 -0.00743 1.91144 A6 1.86939 0.00028 0.00000 0.00494 0.00490 1.87429 A7 2.17906 -0.00046 0.00000 -0.01053 -0.01040 2.16866 A8 0.42530 -0.00019 0.00000 0.00960 0.00958 0.43488 A9 2.02644 -0.00005 0.00000 0.00066 0.00077 2.02721 A10 2.18265 -0.00026 0.00000 -0.01725 -0.01701 2.16564 A11 2.07635 0.00051 0.00000 0.01027 0.01002 2.08636 A12 1.89799 -0.00008 0.00000 0.00662 0.00688 1.90487 A13 0.63449 0.00015 0.00000 0.02525 0.02611 0.66060 A14 2.12684 0.00043 0.00000 0.00548 0.00475 2.13159 A15 2.13331 -0.00071 0.00000 -0.00722 -0.00678 2.12654 A16 2.65805 0.00084 0.00000 0.03906 0.03905 2.69711 A17 1.53700 -0.00092 0.00000 -0.03615 -0.03636 1.50064 A18 2.02279 0.00028 0.00000 0.00199 0.00222 2.02500 A19 0.58077 0.00010 0.00000 0.02341 0.02433 0.60510 A20 1.66749 0.00020 0.00000 0.00013 -0.00016 1.66733 A21 2.47882 -0.00056 0.00000 -0.01908 -0.01945 2.45936 A22 2.12605 0.00025 0.00000 0.00205 0.00173 2.12779 A23 2.13298 -0.00064 0.00000 -0.00236 -0.00171 2.13127 A24 2.02415 0.00039 0.00000 0.00032 -0.00003 2.02412 A25 2.24004 -0.00020 0.00000 -0.01428 -0.01402 2.22602 A26 0.41031 0.00011 0.00000 0.01266 0.01312 0.42343 A27 1.86961 -0.00052 0.00000 -0.00537 -0.00536 1.86425 A28 2.17549 -0.00029 0.00000 0.00450 0.00577 2.18125 A29 2.07629 0.00074 0.00000 0.00809 0.00724 2.08354 A30 2.03130 -0.00046 0.00000 -0.01274 -0.01322 2.01808 A31 1.95257 -0.00005 0.00000 -0.00435 -0.00443 1.94814 A32 1.91437 -0.00020 0.00000 -0.00580 -0.00555 1.90881 A33 1.90635 -0.00077 0.00000 -0.01629 -0.01641 1.88994 A34 1.90788 0.00036 0.00000 0.01720 0.01730 1.92519 A35 1.90362 0.00052 0.00000 0.00558 0.00524 1.90886 A36 1.87749 0.00016 0.00000 0.00400 0.00387 1.88136 A37 0.87612 -0.00001 0.00000 0.00591 0.00622 0.88234 A38 0.90350 0.00041 0.00000 0.01723 0.01768 0.92118 A39 0.52615 0.00001 0.00000 0.00919 0.00910 0.53525 A40 0.52184 0.00027 0.00000 0.01080 0.01091 0.53275 D1 2.04246 0.00022 0.00000 0.00784 0.00831 2.05076 D2 0.31193 -0.00005 0.00000 0.02436 0.02426 0.33619 D3 -1.04274 0.00022 0.00000 -0.00087 -0.00080 -1.04355 D4 -2.13158 -0.00024 0.00000 0.00009 0.00056 -2.13103 D5 2.42108 -0.00051 0.00000 0.01661 0.01651 2.43758 D6 1.06640 -0.00024 0.00000 -0.00862 -0.00855 1.05785 D7 -0.07792 0.00044 0.00000 0.01405 0.01444 -0.06348 D8 -1.80844 0.00017 0.00000 0.03057 0.03039 -1.77805 D9 3.12007 0.00044 0.00000 0.00534 0.00533 3.12540 D10 -2.78813 -0.00020 0.00000 0.03554 0.03606 -2.75206 D11 1.37489 -0.00048 0.00000 0.02065 0.02095 1.39584 D12 -0.67881 -0.00011 0.00000 0.02873 0.02889 -0.64991 D13 1.36991 -0.00025 0.00000 0.03335 0.03367 1.40358 D14 -0.75026 -0.00053 0.00000 0.01847 0.01856 -0.73170 D15 -2.80396 -0.00016 0.00000 0.02654 0.02650 -2.77746 D16 -0.67312 0.00005 0.00000 0.03713 0.03751 -0.63560 D17 -2.79329 -0.00023 0.00000 0.02224 0.02240 -2.77089 D18 1.43620 0.00014 0.00000 0.03032 0.03034 1.46654 D19 2.36254 -0.00001 0.00000 0.00758 0.00774 2.37028 D20 0.23150 -0.00023 0.00000 0.01007 0.00990 0.24139 D21 -1.83080 0.00063 0.00000 0.02255 0.02269 -1.80812 D22 -0.32847 0.00037 0.00000 0.01539 0.01418 -0.31429 D23 -3.05273 -0.00046 0.00000 -0.02424 -0.02482 -3.07755 D24 0.06398 -0.00011 0.00000 -0.01186 -0.01199 0.05199 D25 0.19238 0.00000 0.00000 0.02214 0.02089 0.21327 D26 -2.53187 -0.00083 0.00000 -0.01750 -0.01812 -2.54999 D27 0.58483 -0.00048 0.00000 -0.00511 -0.00528 0.57955 D28 2.75524 0.00035 0.00000 0.02403 0.02328 2.77852 D29 0.03098 -0.00047 0.00000 -0.01561 -0.01572 0.01526 D30 -3.13550 -0.00013 0.00000 -0.00323 -0.00289 -3.13839 D31 -0.74140 -0.00065 0.00000 0.12121 0.12176 -0.61963 D32 -2.31093 -0.00045 0.00000 0.06647 0.06609 -2.24484 D33 1.92614 -0.00040 0.00000 0.09770 0.09782 2.02396 D34 -2.45546 -0.00001 0.00000 0.10658 0.10775 -2.34772 D35 2.25819 0.00019 0.00000 0.05184 0.05207 2.31026 D36 0.21207 0.00024 0.00000 0.08307 0.08380 0.29587 D37 1.21592 -0.00050 0.00000 0.10288 0.10371 1.31964 D38 -0.35361 -0.00030 0.00000 0.04813 0.04804 -0.30557 D39 -2.39972 -0.00026 0.00000 0.07936 0.07976 -2.31996 D40 0.62553 -0.00024 0.00000 0.02968 0.02911 0.65464 D41 -2.46317 -0.00021 0.00000 0.02220 0.02113 -2.44203 D42 0.18593 0.00000 0.00000 0.01605 0.01551 0.20144 D43 -2.15636 -0.00002 0.00000 0.13518 0.13354 -2.02282 D44 0.37153 -0.00006 0.00000 0.09370 0.09323 0.46476 D45 2.93853 0.00028 0.00000 0.05371 0.05329 2.99183 D46 -1.32256 -0.00062 0.00000 0.11488 0.11434 -1.20822 D47 1.20533 -0.00065 0.00000 0.07340 0.07403 1.27936 D48 -2.51085 -0.00032 0.00000 0.03341 0.03409 -2.47676 D49 1.31488 -0.00025 0.00000 0.11463 0.11383 1.42871 D50 -2.44042 -0.00029 0.00000 0.07315 0.07352 -2.36689 D51 0.12659 0.00005 0.00000 0.03316 0.03358 0.16017 D52 0.21724 0.00005 0.00000 0.02503 0.02357 0.24081 D53 0.72345 0.00008 0.00000 0.04293 0.04178 0.76524 D54 -2.40233 0.00010 0.00000 0.05492 0.05395 -2.34838 D55 -0.52312 -0.00012 0.00000 -0.02992 -0.03037 -0.55348 D56 -0.01690 -0.00010 0.00000 -0.01202 -0.01215 -0.02906 D57 3.14050 -0.00007 0.00000 -0.00004 0.00002 3.14051 D58 2.61830 -0.00013 0.00000 -0.02591 -0.02635 2.59195 D59 3.12452 -0.00010 0.00000 -0.00801 -0.00814 3.11638 D60 -0.00127 -0.00008 0.00000 0.00397 0.00403 0.00276 D61 0.32411 -0.00032 0.00000 0.02222 0.02154 0.34565 D62 2.44801 -0.00037 0.00000 0.02386 0.02350 2.47151 D63 -1.78679 0.00033 0.00000 0.04170 0.04142 -1.74537 D64 -1.55339 -0.00044 0.00000 0.06794 0.06773 -1.48565 D65 0.57052 -0.00048 0.00000 0.06958 0.06969 0.64021 D66 2.61890 0.00021 0.00000 0.08741 0.08760 2.70650 D67 1.57277 -0.00046 0.00000 0.05640 0.05613 1.62890 D68 -2.58651 -0.00050 0.00000 0.05804 0.05809 -2.52842 D69 -0.53813 0.00020 0.00000 0.07587 0.07601 -0.46213 D70 0.18037 -0.00011 0.00000 0.01318 0.01248 0.19286 D71 2.90039 -0.00015 0.00000 -0.01444 -0.01558 2.88481 D72 -0.22669 -0.00013 0.00000 -0.00357 -0.00467 -0.23136 D73 0.22931 -0.00009 0.00000 0.01081 0.01076 0.24007 D74 -1.91748 -0.00013 0.00000 0.00875 0.00859 -1.90889 D75 2.30093 -0.00103 0.00000 -0.00962 -0.00971 2.29122 D76 -2.22164 -0.00039 0.00000 0.09168 0.09130 -2.13034 D77 -2.47785 -0.00053 0.00000 0.03329 0.03315 -2.44470 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.152749 0.001800 NO RMS Displacement 0.036198 0.001200 NO Predicted change in Energy= 2.058494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455567 0.144606 -0.555361 2 6 0 1.851789 0.560412 -0.161036 3 6 0 2.887758 -0.253107 -0.132950 4 6 0 -2.847364 -0.224083 -0.201825 5 6 0 -1.773705 -0.543789 0.491471 6 6 0 -0.548323 0.331674 0.646675 7 1 0 0.098451 0.734825 -1.393351 8 1 0 1.971498 1.584554 0.153773 9 1 0 -1.724379 -1.504411 0.976191 10 1 0 -0.837502 1.375767 0.715033 11 1 0 -0.033610 0.070046 1.563218 12 1 0 0.457261 -0.894708 -0.867981 13 1 0 3.854774 0.065229 0.208364 14 1 0 2.810913 -1.279965 -0.441097 15 1 0 -2.940245 0.723956 -0.701234 16 1 0 -3.682882 -0.891005 -0.299891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509246 0.000000 3 C 2.500432 1.317511 0.000000 4 C 3.342196 4.764362 5.735609 0.000000 5 C 2.557225 3.845677 4.712073 1.317428 0.000000 6 C 1.577238 2.542687 3.571616 2.512849 1.513963 7 H 1.085411 2.150166 3.216342 3.319197 2.948283 8 H 2.207797 1.078101 2.073340 5.159366 4.320929 9 H 3.133220 4.283195 4.905891 2.070762 1.077117 10 H 2.191274 2.943567 4.153296 2.727581 2.147359 11 H 2.175599 2.601585 3.393495 3.334532 2.133862 12 H 1.085314 2.135850 2.619015 3.437157 2.635994 13 H 3.484851 2.096095 1.073757 6.720909 5.668407 14 H 2.755017 2.094121 1.074848 5.760924 4.736071 15 H 3.447965 4.825158 5.936600 1.075553 2.095361 16 H 4.273700 5.723502 6.603642 1.073541 2.095655 6 7 8 9 10 6 C 0.000000 7 H 2.177740 0.000000 8 H 2.856949 2.573701 0.000000 9 H 2.205197 3.735186 4.886469 0.000000 10 H 1.085554 2.394180 2.872122 3.024926 0.000000 11 H 1.083250 3.033261 2.881099 2.383740 1.752303 12 H 2.193033 1.749324 3.079551 2.921003 3.055716 13 H 4.432875 4.138093 2.420343 5.846391 4.898130 14 H 3.881378 3.510501 3.043675 4.756885 4.658378 15 H 2.773452 3.116539 5.059337 3.042647 2.617671 16 H 3.495195 4.258809 6.189201 2.416688 3.776839 11 12 13 14 15 11 H 0.000000 12 H 2.661284 0.000000 13 H 4.117668 3.690948 0.000000 14 H 3.732442 2.422877 1.822359 0.000000 15 H 3.742175 3.767084 6.887204 6.095834 0.000000 16 H 4.208560 4.178937 7.615048 6.506966 1.822274 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490405 0.174953 -0.522811 2 6 0 1.890486 0.430847 -0.020698 3 6 0 2.862916 -0.457599 -0.050337 4 6 0 -2.844264 0.022186 -0.358750 5 6 0 -1.833437 -0.461148 0.334237 6 6 0 -0.558367 0.291812 0.649409 7 1 0 0.220119 0.888225 -1.295019 8 1 0 2.066543 1.396937 0.424244 9 1 0 -1.877915 -1.474379 0.696957 10 1 0 -0.775443 1.339094 0.835162 11 1 0 -0.111708 -0.117973 1.547186 12 1 0 0.434082 -0.815789 -0.962316 13 1 0 3.831244 -0.258604 0.368823 14 1 0 2.729017 -1.430495 -0.487192 15 1 0 -2.843310 1.028108 -0.739453 16 1 0 -3.719057 -0.561422 -0.574692 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1085654 1.4147428 1.4110820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3215198897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999612 0.027850 0.000143 0.000757 Ang= 3.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688890662 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003909800 -0.000904250 0.004954548 2 6 0.000866596 -0.000007045 0.000728511 3 6 -0.000443112 0.000346277 0.000672905 4 6 0.000788404 0.001674329 0.000689815 5 6 -0.001400136 -0.000508264 -0.001546629 6 6 0.003250118 -0.000882546 -0.004756921 7 1 -0.000167554 -0.000183231 0.000329802 8 1 -0.000608321 -0.000632669 -0.000505318 9 1 0.000348506 0.000229266 -0.001234956 10 1 0.001149525 -0.000767375 -0.000598233 11 1 -0.000006678 0.000082281 -0.000043289 12 1 -0.000058868 0.000954234 0.001551163 13 1 -0.000081683 0.000977847 -0.001489310 14 1 -0.000474020 0.000008993 0.000488912 15 1 0.000148147 0.000082036 0.000598133 16 1 0.000598876 -0.000469883 0.000160868 ------------------------------------------------------------------- Cartesian Forces: Max 0.004954548 RMS 0.001431151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004263375 RMS 0.000562100 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.00701 0.00941 0.01124 0.01444 Eigenvalues --- 0.01574 0.01677 0.01811 0.02011 0.02302 Eigenvalues --- 0.02496 0.02871 0.03634 0.04297 0.05049 Eigenvalues --- 0.05877 0.06510 0.06731 0.08017 0.08643 Eigenvalues --- 0.10602 0.11185 0.11635 0.13623 0.14299 Eigenvalues --- 0.14914 0.15634 0.16327 0.23417 0.25673 Eigenvalues --- 0.29196 0.31029 0.33188 0.33712 0.33731 Eigenvalues --- 0.33792 0.34986 0.34989 0.35180 0.35185 Eigenvalues --- 0.42659 0.572871000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D43 D49 D31 D34 D46 1 0.29251 0.24282 0.24217 0.23810 0.22849 D37 D44 D33 D76 D36 1 0.21559 0.21511 0.19852 0.19685 0.19445 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02454 -0.00458 -0.00075 0.00044 2 R2 -0.28815 -0.02688 -0.00120 0.00701 3 R3 -0.00169 -0.00011 -0.00109 0.00941 4 R4 -0.05219 -0.00624 -0.00143 0.01124 5 R5 -0.00805 -0.00045 0.00011 0.01444 6 R6 -0.14047 -0.05432 0.00005 0.01574 7 R7 -0.01545 -0.00408 0.00019 0.01677 8 R8 -0.01190 -0.17718 -0.00008 0.01811 9 R9 -0.00265 -0.00045 -0.00144 0.02011 10 R10 -0.00252 -0.00085 -0.00139 0.02302 11 R11 0.00933 -0.00290 0.00041 0.02496 12 R12 -0.00253 -0.00095 -0.00063 0.02871 13 R13 -0.00265 0.00002 0.00017 0.03634 14 R14 -0.02617 -0.00390 -0.00106 0.04297 15 R15 -0.02027 -0.00269 -0.00280 0.05049 16 R16 -0.05811 -0.00460 0.00030 0.05877 17 R17 -0.00166 -0.00101 -0.00091 0.06510 18 R18 -0.26107 -0.09534 -0.00002 0.06731 19 R19 -0.36601 -0.06413 -0.00042 0.08017 20 A1 0.04756 0.01131 -0.00045 0.08643 21 A2 -0.02682 0.00507 -0.00016 0.10602 22 A3 -0.01800 0.00162 -0.00234 0.11185 23 A4 -0.05572 -0.00640 0.00040 0.11635 24 A5 0.01013 -0.01402 -0.00015 0.13623 25 A6 0.04261 0.00175 -0.00195 0.14299 26 A7 0.05954 -0.01957 -0.00090 0.14914 27 A8 -0.01794 0.00366 0.00016 0.15634 28 A9 -0.03125 0.00444 0.00126 0.16327 29 A10 0.05231 -0.02401 -0.00015 0.23417 30 A11 -0.02794 0.01588 -0.00246 0.25673 31 A12 -0.01675 0.01640 -0.00072 0.29196 32 A13 -0.02433 0.04975 0.00022 0.31029 33 A14 -0.02685 0.00160 -0.00023 0.33188 34 A15 -0.00796 -0.01024 -0.00020 0.33712 35 A16 -0.03287 0.07336 -0.00029 0.33731 36 A17 0.01119 -0.06931 0.00012 0.33792 37 A18 0.03474 0.00884 -0.00011 0.34986 38 A19 -0.02092 0.04598 -0.00019 0.34989 39 A20 0.01889 0.00365 -0.00010 0.35180 40 A21 -0.04070 -0.04548 -0.00032 0.35185 41 A22 0.01395 0.00415 -0.00195 0.42659 42 A23 -0.03021 -0.01208 0.00027 0.57287 43 A24 0.01641 0.00790 0.000001000.00000 44 A25 0.04947 -0.01731 0.000001000.00000 45 A26 -0.03685 0.02373 0.000001000.00000 46 A27 -0.02769 -0.00950 0.000001000.00000 47 A28 0.02747 0.00987 0.000001000.00000 48 A29 -0.00348 0.00513 0.000001000.00000 49 A30 -0.02399 -0.01547 0.000001000.00000 50 A31 0.06860 -0.01024 0.000001000.00000 51 A32 -0.04347 -0.00653 0.000001000.00000 52 A33 -0.05108 -0.01068 0.000001000.00000 53 A34 -0.01801 0.02549 0.000001000.00000 54 A35 0.06709 0.00217 0.000001000.00000 55 A36 -0.02682 -0.00055 0.000001000.00000 56 A37 0.02988 0.01163 0.000001000.00000 57 A38 0.04010 0.03566 0.000001000.00000 58 A39 0.02340 0.00751 0.000001000.00000 59 A40 -0.02792 0.01475 0.000001000.00000 60 D1 0.05764 0.05274 0.000001000.00000 61 D2 0.06232 0.06841 0.000001000.00000 62 D3 0.04989 0.03350 0.000001000.00000 63 D4 0.00119 0.05558 0.000001000.00000 64 D5 0.00587 0.07126 0.000001000.00000 65 D6 -0.00657 0.03634 0.000001000.00000 66 D7 0.02598 0.06187 0.000001000.00000 67 D8 0.03066 0.07755 0.000001000.00000 68 D9 0.01823 0.04263 0.000001000.00000 69 D10 0.06433 0.07943 0.000001000.00000 70 D11 0.07144 0.05852 0.000001000.00000 71 D12 0.15637 0.06882 0.000001000.00000 72 D13 0.10432 0.07023 0.000001000.00000 73 D14 0.11143 0.04932 0.000001000.00000 74 D15 0.19636 0.05962 0.000001000.00000 75 D16 0.07929 0.07948 0.000001000.00000 76 D17 0.08640 0.05857 0.000001000.00000 77 D18 0.17132 0.06887 0.000001000.00000 78 D19 0.13277 0.03973 0.000001000.00000 79 D20 0.07877 0.03369 0.000001000.00000 80 D21 0.11564 0.04784 0.000001000.00000 81 D22 0.02290 0.04655 0.000001000.00000 82 D23 0.00800 -0.03828 0.000001000.00000 83 D24 0.00039 -0.01727 0.000001000.00000 84 D25 0.02141 0.04300 0.000001000.00000 85 D26 0.00652 -0.04183 0.000001000.00000 86 D27 -0.00109 -0.02082 0.000001000.00000 87 D28 0.03092 0.06606 0.000001000.00000 88 D29 0.01603 -0.01877 0.000001000.00000 89 D30 0.00842 0.00225 0.000001000.00000 90 D31 0.13068 0.24217 0.000001000.00000 91 D32 0.19326 0.16416 0.000001000.00000 92 D33 0.16357 0.19852 0.000001000.00000 93 D34 0.10244 0.23810 0.000001000.00000 94 D35 0.16503 0.16009 0.000001000.00000 95 D36 0.13534 0.19445 0.000001000.00000 96 D37 0.09976 0.21559 0.000001000.00000 97 D38 0.16235 0.13758 0.000001000.00000 98 D39 0.13266 0.17194 0.000001000.00000 99 D40 0.00516 0.04303 0.000001000.00000 100 D41 -0.00475 0.02576 0.000001000.00000 101 D42 0.02562 0.03313 0.000001000.00000 102 D43 0.14550 0.29251 0.000001000.00000 103 D44 0.17349 0.21511 0.000001000.00000 104 D45 0.17937 0.15605 0.000001000.00000 105 D46 0.05049 0.22849 0.000001000.00000 106 D47 0.07848 0.15109 0.000001000.00000 107 D48 0.08436 0.09202 0.000001000.00000 108 D49 0.12804 0.24282 0.000001000.00000 109 D50 0.15603 0.16543 0.000001000.00000 110 D51 0.16191 0.10636 0.000001000.00000 111 D52 0.02295 0.04912 0.000001000.00000 112 D53 -0.01126 0.08112 0.000001000.00000 113 D54 -0.01040 0.10216 0.000001000.00000 114 D55 0.05314 -0.05592 0.000001000.00000 115 D56 0.01893 -0.02393 0.000001000.00000 116 D57 0.01980 -0.00288 0.000001000.00000 117 D58 0.00216 -0.04276 0.000001000.00000 118 D59 -0.03205 -0.01077 0.000001000.00000 119 D60 -0.03119 0.01028 0.000001000.00000 120 D61 0.08320 0.05127 0.000001000.00000 121 D62 0.06204 0.05372 0.000001000.00000 122 D63 0.05940 0.06966 0.000001000.00000 123 D64 0.02545 0.11116 0.000001000.00000 124 D65 0.00430 0.11360 0.000001000.00000 125 D66 0.00166 0.12954 0.000001000.00000 126 D67 0.02488 0.09110 0.000001000.00000 127 D68 0.00373 0.09354 0.000001000.00000 128 D69 0.00109 0.10948 0.000001000.00000 129 D70 0.02332 0.02645 0.000001000.00000 130 D71 0.07182 -0.02011 0.000001000.00000 131 D72 0.07182 -0.00135 0.000001000.00000 132 D73 0.05316 0.03697 0.000001000.00000 133 D74 0.00818 0.03736 0.000001000.00000 134 D75 -0.04652 0.02037 0.000001000.00000 135 D76 0.14603 0.19685 0.000001000.00000 136 D77 0.17457 0.10241 0.000001000.00000 RFO step: Lambda0=9.974926757D-04 Lambda=-9.89925501D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.06417928 RMS(Int)= 0.00567360 Iteration 2 RMS(Cart)= 0.00441109 RMS(Int)= 0.00197851 Iteration 3 RMS(Cart)= 0.00002680 RMS(Int)= 0.00197833 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00197833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85206 0.00089 0.00000 -0.00494 -0.00336 2.84870 R2 2.98055 -0.00426 0.00000 -0.07261 -0.07340 2.90714 R3 2.05113 -0.00030 0.00000 -0.00006 -0.00006 2.05107 R4 2.05095 0.00033 0.00000 -0.00835 -0.00855 2.04239 R5 2.48973 -0.00084 0.00000 -0.00225 0.00203 2.49176 R6 7.26728 -0.00064 0.00000 -0.07640 -0.07663 7.19064 R7 2.03731 -0.00047 0.00000 -0.00565 -0.00408 2.03323 R8 10.83873 -0.00095 0.00000 -0.16805 -0.16975 10.66899 R9 2.02911 -0.00026 0.00000 -0.00073 -0.00073 2.02838 R10 2.03117 -0.00011 0.00000 -0.00145 -0.00145 2.02972 R11 2.48958 -0.00125 0.00000 -0.00536 -0.00173 2.48785 R12 2.03250 -0.00022 0.00000 -0.00163 -0.00163 2.03087 R13 2.02870 -0.00019 0.00000 -0.00024 -0.00024 2.02846 R14 2.86098 0.00080 0.00000 -0.00378 -0.00434 2.85664 R15 2.03546 -0.00021 0.00000 -0.00387 -0.00243 2.03302 R16 2.05140 0.00051 0.00000 -0.00643 -0.00684 2.04456 R17 2.04705 -0.00006 0.00000 -0.00040 -0.00040 2.04665 R18 9.23409 -0.00061 0.00000 -0.12470 -0.12543 9.10866 R19 5.77447 -0.00205 0.00000 -0.09760 -0.09738 5.67709 A1 1.93588 0.00048 0.00000 0.01511 0.01631 1.95219 A2 1.93508 -0.00024 0.00000 0.00429 0.00380 1.93888 A3 1.91521 -0.00033 0.00000 -0.00116 -0.00162 1.91359 A4 1.89071 -0.00038 0.00000 -0.00491 -0.00615 1.88456 A5 1.91144 0.00010 0.00000 -0.01625 -0.01575 1.89569 A6 1.87429 0.00037 0.00000 0.00215 0.00251 1.87680 A7 2.16866 0.00044 0.00000 -0.02114 -0.02207 2.14659 A8 0.43488 -0.00085 0.00000 -0.00776 -0.00742 0.42746 A9 2.02721 0.00000 0.00000 0.00532 0.00639 2.03360 A10 2.16564 0.00048 0.00000 -0.01184 -0.01241 2.15323 A11 2.08636 -0.00045 0.00000 0.01659 0.01634 2.10270 A12 1.90487 0.00020 0.00000 0.01023 0.01130 1.91617 A13 0.66060 -0.00029 0.00000 0.03784 0.04193 0.70253 A14 2.13159 0.00039 0.00000 -0.00363 -0.00437 2.12722 A15 2.12654 -0.00049 0.00000 -0.00901 -0.00791 2.11863 A16 2.69711 0.00030 0.00000 0.06637 0.06639 2.76349 A17 1.50064 -0.00029 0.00000 -0.05890 -0.06023 1.44042 A18 2.02500 0.00010 0.00000 0.01285 0.01229 2.03730 A19 0.60510 -0.00023 0.00000 0.03837 0.04083 0.64593 A20 1.66733 0.00006 0.00000 0.00671 0.00554 1.67287 A21 2.45936 -0.00031 0.00000 -0.04509 -0.04451 2.41485 A22 2.12779 -0.00003 0.00000 0.00485 0.00411 2.13190 A23 2.13127 -0.00034 0.00000 -0.01661 -0.01501 2.11627 A24 2.02412 0.00037 0.00000 0.01172 0.01078 2.03490 A25 2.22602 0.00043 0.00000 -0.00994 -0.00840 2.21763 A26 0.42343 -0.00043 0.00000 0.01779 0.01857 0.44200 A27 1.86425 0.00000 0.00000 -0.01280 -0.01308 1.85117 A28 2.18125 0.00035 0.00000 0.01139 0.01529 2.19655 A29 2.08354 -0.00034 0.00000 0.00418 0.00116 2.08470 A30 2.01808 -0.00002 0.00000 -0.01604 -0.01711 2.00097 A31 1.94814 0.00003 0.00000 -0.01249 -0.01247 1.93567 A32 1.90881 0.00021 0.00000 -0.00596 -0.00511 1.90370 A33 1.88994 -0.00025 0.00000 -0.00906 -0.00990 1.88004 A34 1.92519 -0.00018 0.00000 0.02735 0.02734 1.95253 A35 1.90886 0.00032 0.00000 0.00121 0.00101 1.90987 A36 1.88136 -0.00014 0.00000 -0.00137 -0.00157 1.87979 A37 0.88234 -0.00020 0.00000 0.01177 0.01254 0.89488 A38 0.92118 -0.00002 0.00000 0.03314 0.03482 0.95600 A39 0.53525 -0.00072 0.00000 -0.00209 -0.00241 0.53284 A40 0.53275 -0.00061 0.00000 0.00782 0.00774 0.54048 D1 2.05076 0.00023 0.00000 0.07232 0.07494 2.12570 D2 0.33619 0.00031 0.00000 0.05978 0.06118 0.39737 D3 -1.04355 0.00058 0.00000 0.05304 0.05375 -0.98980 D4 -2.13103 -0.00009 0.00000 0.07906 0.08076 -2.05027 D5 2.43758 -0.00001 0.00000 0.06652 0.06700 2.50458 D6 1.05785 0.00026 0.00000 0.05977 0.05957 1.11742 D7 -0.06348 0.00001 0.00000 0.08363 0.08518 0.02171 D8 -1.77805 0.00009 0.00000 0.07109 0.07143 -1.70662 D9 3.12540 0.00036 0.00000 0.06434 0.06399 -3.09379 D10 -2.75206 -0.00054 0.00000 0.05757 0.05750 -2.69456 D11 1.39584 -0.00048 0.00000 0.03540 0.03480 1.43064 D12 -0.64991 -0.00028 0.00000 0.04545 0.04494 -0.60498 D13 1.40358 -0.00029 0.00000 0.04597 0.04653 1.45011 D14 -0.73170 -0.00023 0.00000 0.02381 0.02382 -0.70788 D15 -2.77746 -0.00003 0.00000 0.03385 0.03397 -2.74349 D16 -0.63560 -0.00057 0.00000 0.05512 0.05543 -0.58018 D17 -2.77089 -0.00051 0.00000 0.03296 0.03272 -2.73817 D18 1.46654 -0.00032 0.00000 0.04300 0.04286 1.50941 D19 2.37028 0.00051 0.00000 0.02906 0.03036 2.40064 D20 0.24139 0.00006 0.00000 0.02152 0.02130 0.26269 D21 -1.80812 0.00025 0.00000 0.03487 0.03554 -1.77258 D22 -0.31429 0.00076 0.00000 0.05618 0.04948 -0.26481 D23 -3.07755 0.00038 0.00000 -0.04123 -0.04211 -3.11966 D24 0.05199 0.00028 0.00000 -0.01901 -0.02028 0.03171 D25 0.21327 -0.00011 0.00000 0.04072 0.03431 0.24758 D26 -2.54999 -0.00049 0.00000 -0.05669 -0.05728 -2.60727 D27 0.57955 -0.00060 0.00000 -0.03447 -0.03545 0.54409 D28 2.77852 0.00042 0.00000 0.07575 0.07118 2.84969 D29 0.01526 0.00003 0.00000 -0.02166 -0.02041 -0.00515 D30 -3.13839 -0.00007 0.00000 0.00056 0.00142 -3.13697 D31 -0.61963 -0.00038 0.00000 0.19059 0.19384 -0.42580 D32 -2.24484 -0.00006 0.00000 0.12867 0.12796 -2.11689 D33 2.02396 -0.00032 0.00000 0.15259 0.15342 2.17738 D34 -2.34772 -0.00015 0.00000 0.21944 0.22388 -2.12384 D35 2.31026 0.00017 0.00000 0.15753 0.15800 2.46826 D36 0.29587 -0.00008 0.00000 0.18144 0.18346 0.47934 D37 1.31964 -0.00043 0.00000 0.18477 0.18798 1.50761 D38 -0.30557 -0.00011 0.00000 0.12286 0.12209 -0.18348 D39 -2.31996 -0.00036 0.00000 0.14677 0.14756 -2.17240 D40 0.65464 -0.00093 0.00000 0.02328 0.02201 0.67665 D41 -2.44203 -0.00062 0.00000 0.00603 0.00248 -2.43955 D42 0.20144 -0.00004 0.00000 0.02906 0.02720 0.22865 D43 -2.02282 -0.00018 0.00000 0.27230 0.26556 -1.75726 D44 0.46476 0.00000 0.00000 0.20290 0.20100 0.66576 D45 2.99183 0.00045 0.00000 0.16103 0.15950 -3.13186 D46 -1.20822 -0.00079 0.00000 0.16262 0.15931 -1.04891 D47 1.27936 -0.00061 0.00000 0.09322 0.09475 1.37412 D48 -2.47676 -0.00015 0.00000 0.05135 0.05325 -2.42351 D49 1.42871 -0.00048 0.00000 0.21264 0.20992 1.63863 D50 -2.36689 -0.00030 0.00000 0.14324 0.14536 -2.22153 D51 0.16017 0.00015 0.00000 0.10137 0.10386 0.26403 D52 0.24081 -0.00009 0.00000 0.04491 0.03853 0.27934 D53 0.76524 -0.00050 0.00000 0.07041 0.06556 0.83080 D54 -2.34838 -0.00028 0.00000 0.09182 0.08759 -2.26079 D55 -0.55348 0.00017 0.00000 -0.04966 -0.05148 -0.60497 D56 -0.02906 -0.00023 0.00000 -0.02417 -0.02446 -0.05351 D57 3.14051 -0.00002 0.00000 -0.00275 -0.00243 3.13808 D58 2.59195 -0.00007 0.00000 -0.03567 -0.03790 2.55405 D59 3.11638 -0.00048 0.00000 -0.01018 -0.01087 3.10551 D60 0.00276 -0.00026 0.00000 0.01124 0.01116 0.01392 D61 0.34565 -0.00005 0.00000 0.03737 0.03509 0.38074 D62 2.47151 0.00012 0.00000 0.04031 0.03896 2.51048 D63 -1.74537 0.00004 0.00000 0.05577 0.05446 -1.69091 D64 -1.48565 -0.00028 0.00000 0.08328 0.08274 -1.40291 D65 0.64021 -0.00012 0.00000 0.08622 0.08662 0.72683 D66 2.70650 -0.00020 0.00000 0.10168 0.10212 2.80862 D67 1.62890 -0.00049 0.00000 0.06285 0.06187 1.69077 D68 -2.52842 -0.00033 0.00000 0.06579 0.06575 -2.46267 D69 -0.46213 -0.00041 0.00000 0.08125 0.08125 -0.38088 D70 0.19286 -0.00011 0.00000 0.02314 0.02074 0.21360 D71 2.88481 0.00020 0.00000 -0.01541 -0.01879 2.86602 D72 -0.23136 0.00038 0.00000 0.00366 0.00038 -0.23099 D73 0.24007 0.00009 0.00000 0.02617 0.02656 0.26663 D74 -1.90889 0.00003 0.00000 0.02775 0.02756 -1.88133 D75 2.29122 -0.00018 0.00000 0.01135 0.01117 2.30240 D76 -2.13034 -0.00040 0.00000 0.16758 0.16565 -1.96470 D77 -2.44470 -0.00022 0.00000 0.06315 0.06300 -2.38170 Item Value Threshold Converged? Maximum Force 0.004263 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.250901 0.001800 NO RMS Displacement 0.067283 0.001200 NO Predicted change in Energy= 3.298308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433012 0.193319 -0.499082 2 6 0 1.842948 0.555626 -0.107572 3 6 0 2.849391 -0.292997 -0.182253 4 6 0 -2.795799 -0.285697 -0.263831 5 6 0 -1.755881 -0.514700 0.510335 6 6 0 -0.552518 0.386831 0.666225 7 1 0 0.090729 0.799890 -1.331525 8 1 0 1.996175 1.552195 0.267956 9 1 0 -1.701724 -1.435129 1.064669 10 1 0 -0.834730 1.429867 0.721106 11 1 0 -0.032139 0.137771 1.582819 12 1 0 0.397383 -0.840251 -0.813035 13 1 0 3.843036 -0.022017 0.120015 14 1 0 2.713883 -1.289811 -0.558616 15 1 0 -2.895904 0.619754 -0.834005 16 1 0 -3.597862 -0.994650 -0.343207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507469 0.000000 3 C 2.485110 1.318585 0.000000 4 C 3.272616 4.717013 5.645784 0.000000 5 C 2.512263 3.805125 4.662335 1.316512 0.000000 6 C 1.538394 2.522996 3.571424 2.519842 1.511669 7 H 1.085380 2.151278 3.182050 3.263513 2.920714 8 H 2.208703 1.075941 2.082161 5.159811 4.290539 9 H 3.107130 4.231070 4.855093 2.069566 1.075829 10 H 2.150600 2.936148 4.166181 2.785506 2.162009 11 H 2.133954 2.558900 3.406501 3.350710 2.132423 12 H 1.080788 2.129744 2.590312 3.287182 2.548301 13 H 3.472451 2.094235 1.073372 6.655148 5.634090 14 H 2.721321 2.089882 1.074082 5.608185 4.660713 15 H 3.372789 4.794636 5.853744 1.074691 2.096160 16 H 4.205177 5.662269 6.487318 1.073416 2.086091 6 7 8 9 10 6 C 0.000000 7 H 2.139016 0.000000 8 H 2.830641 2.599043 0.000000 9 H 2.190655 3.734963 4.820095 0.000000 10 H 1.081933 2.338085 2.869553 3.012958 0.000000 11 H 1.083038 2.991137 2.800628 2.351597 1.748204 12 H 2.143887 1.747264 3.073837 2.878524 3.004185 13 H 4.448191 4.106374 2.431239 5.799451 4.934651 14 H 3.870496 3.441682 3.045542 4.706778 4.650483 15 H 2.792204 3.033143 5.100608 3.041968 2.706121 16 H 3.493073 4.219343 6.176827 2.402389 3.827001 11 12 13 14 15 11 H 0.000000 12 H 2.623191 0.000000 13 H 4.145155 3.662324 0.000000 14 H 3.763558 2.373395 1.828341 0.000000 15 H 3.778161 3.602471 6.836326 5.932284 0.000000 16 H 4.207889 4.025737 7.518481 6.322313 1.827547 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467729 -0.021060 -0.514402 2 6 0 1.879957 0.378296 -0.170030 3 6 0 2.823526 -0.496581 0.117953 4 6 0 -2.795198 -0.219386 -0.359519 5 6 0 -1.813644 -0.224319 0.517823 6 6 0 -0.556037 0.611226 0.444125 7 1 0 0.211747 0.281301 -1.524897 8 1 0 2.087906 1.433626 -0.143883 9 1 0 -1.854359 -0.901055 1.353155 10 1 0 -0.762904 1.623458 0.122922 11 1 0 -0.100362 0.663652 1.425238 12 1 0 0.371216 -1.096251 -0.461952 13 1 0 3.818666 -0.191443 0.380086 14 1 0 2.633250 -1.553365 0.092355 15 1 0 -2.800591 0.440306 -1.207893 16 1 0 -3.642569 -0.869286 -0.250830 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6241232 1.4521756 1.4416974 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6611625544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972609 0.232443 -0.000331 0.001061 Ang= 26.88 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722740. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687500488 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002511627 -0.000519869 -0.005934223 2 6 0.001544423 -0.004245019 -0.002966606 3 6 -0.000396243 0.004815442 0.000867899 4 6 0.000256749 0.001533560 0.002617397 5 6 -0.001343203 -0.000378778 0.000749220 6 6 -0.001488486 0.000848692 0.006655359 7 1 0.001668637 -0.000696024 -0.001639600 8 1 0.000470188 0.000443726 -0.000164346 9 1 -0.000953077 -0.000983382 -0.000839141 10 1 -0.002718380 0.001045402 0.001201942 11 1 -0.002329722 0.000079505 0.002069630 12 1 0.002143759 -0.001560285 -0.001794502 13 1 0.000218996 -0.000451222 -0.000192005 14 1 0.000669707 -0.000410356 0.000543627 15 1 -0.000128073 0.000129523 -0.000069242 16 1 -0.000126902 0.000349084 -0.001105408 ------------------------------------------------------------------- Cartesian Forces: Max 0.006655359 RMS 0.002018564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006805303 RMS 0.000964369 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00182 0.00766 0.00849 0.01135 0.01468 Eigenvalues --- 0.01624 0.01695 0.01847 0.02133 0.02341 Eigenvalues --- 0.02558 0.02887 0.03680 0.04327 0.05265 Eigenvalues --- 0.05761 0.06491 0.06616 0.07948 0.08612 Eigenvalues --- 0.10321 0.11062 0.11796 0.13435 0.14108 Eigenvalues --- 0.14706 0.15670 0.16110 0.23388 0.25382 Eigenvalues --- 0.29235 0.30855 0.33062 0.33603 0.33712 Eigenvalues --- 0.33732 0.34986 0.34989 0.35180 0.35185 Eigenvalues --- 0.43301 0.568961000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 D31 D43 D49 D34 1 0.26969 0.25476 0.24947 0.23158 0.22880 D37 D47 D33 D76 D44 1 0.22368 0.20925 0.20325 0.18957 0.18902 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02956 0.00050 -0.00044 -0.00182 2 R2 -0.26153 0.08206 0.00073 0.00766 3 R3 -0.00175 -0.00024 0.00045 0.00849 4 R4 -0.05487 0.00061 -0.00028 0.01135 5 R5 -0.01089 0.00042 0.00014 0.01468 6 R6 -0.14654 0.01995 -0.00054 0.01624 7 R7 -0.01451 0.00057 -0.00046 0.01695 8 R8 -0.03623 -0.12613 -0.00023 0.01847 9 R9 -0.00256 -0.00027 -0.00129 0.02133 10 R10 -0.00243 0.00063 0.00159 0.02341 11 R11 0.00900 0.00207 -0.00088 0.02558 12 R12 -0.00245 0.00065 0.00146 0.02887 13 R13 -0.00257 -0.00014 -0.00016 0.03680 14 R14 -0.03529 -0.00397 0.00103 0.04327 15 R15 -0.01979 0.00097 0.00641 0.05265 16 R16 -0.06122 0.00186 -0.00137 0.05761 17 R17 -0.00170 -0.00077 0.00261 0.06491 18 R18 -0.27146 -0.01022 0.00000 0.06616 19 R19 -0.35455 0.04343 -0.00051 0.07948 20 A1 0.04355 0.01095 -0.00143 0.08612 21 A2 -0.02660 0.00049 0.00027 0.10321 22 A3 -0.01558 -0.01007 0.00196 0.11062 23 A4 -0.05457 0.00653 -0.00024 0.11796 24 A5 0.00931 0.00040 0.00017 0.13435 25 A6 0.04456 -0.00883 0.00327 0.14108 26 A7 0.05453 -0.01228 0.00159 0.14706 27 A8 -0.00981 0.02302 -0.00116 0.15670 28 A9 -0.02782 0.00893 -0.00114 0.16110 29 A10 0.04681 -0.02214 -0.00003 0.23388 30 A11 -0.02645 0.00401 0.00586 0.25382 31 A12 -0.01538 0.01930 0.00033 0.29235 32 A13 -0.01766 0.05409 -0.00056 0.30855 33 A14 -0.03198 0.01246 0.00009 0.33062 34 A15 -0.00347 -0.00912 -0.00047 0.33603 35 A16 -0.03680 0.06980 -0.00010 0.33712 36 A17 0.01165 -0.06542 0.00083 0.33732 37 A18 0.03546 -0.00348 0.00006 0.34986 38 A19 -0.01599 0.05944 0.00015 0.34989 39 A20 0.01762 -0.00754 0.00007 0.35180 40 A21 -0.04059 -0.03514 0.00002 0.35185 41 A22 0.01967 0.00287 -0.00269 0.43301 42 A23 -0.03489 0.00122 -0.00141 0.56896 43 A24 0.01594 -0.00419 0.000001000.00000 44 A25 0.04571 -0.02567 0.000001000.00000 45 A26 -0.03099 0.03474 0.000001000.00000 46 A27 -0.02801 -0.00074 0.000001000.00000 47 A28 0.02172 0.00318 0.000001000.00000 48 A29 -0.00066 -0.00144 0.000001000.00000 49 A30 -0.02105 -0.00244 0.000001000.00000 50 A31 0.06657 -0.00276 0.000001000.00000 51 A32 -0.04591 0.00371 0.000001000.00000 52 A33 -0.04982 0.00772 0.000001000.00000 53 A34 -0.01598 0.00151 0.000001000.00000 54 A35 0.06771 -0.00609 0.000001000.00000 55 A36 -0.02686 -0.00385 0.000001000.00000 56 A37 0.03218 0.01594 0.000001000.00000 57 A38 0.04360 0.03368 0.000001000.00000 58 A39 0.02930 0.02228 0.000001000.00000 59 A40 -0.02337 0.02531 0.000001000.00000 60 D1 0.05744 0.04474 0.000001000.00000 61 D2 0.06221 0.06545 0.000001000.00000 62 D3 0.04618 0.01535 0.000001000.00000 63 D4 -0.00087 0.06094 0.000001000.00000 64 D5 0.00389 0.08165 0.000001000.00000 65 D6 -0.01214 0.03155 0.000001000.00000 66 D7 0.02791 0.04391 0.000001000.00000 67 D8 0.03268 0.06462 0.000001000.00000 68 D9 0.01665 0.01453 0.000001000.00000 69 D10 0.06909 0.10047 0.000001000.00000 70 D11 0.07631 0.09786 0.000001000.00000 71 D12 0.15973 0.09623 0.000001000.00000 72 D13 0.11178 0.08839 0.000001000.00000 73 D14 0.11901 0.08578 0.000001000.00000 74 D15 0.20243 0.08415 0.000001000.00000 75 D16 0.08354 0.09510 0.000001000.00000 76 D17 0.09077 0.09249 0.000001000.00000 77 D18 0.17418 0.09086 0.000001000.00000 78 D19 0.13053 0.05221 0.000001000.00000 79 D20 0.08067 0.04477 0.000001000.00000 80 D21 0.11621 0.04160 0.000001000.00000 81 D22 0.00961 0.00558 0.000001000.00000 82 D23 -0.00087 -0.03699 0.000001000.00000 83 D24 -0.00292 -0.01977 0.000001000.00000 84 D25 0.01527 0.02765 0.000001000.00000 85 D26 0.00479 -0.01492 0.000001000.00000 86 D27 0.00274 0.00230 0.000001000.00000 87 D28 0.02135 0.03615 0.000001000.00000 88 D29 0.01087 -0.00642 0.000001000.00000 89 D30 0.00882 0.01080 0.000001000.00000 90 D31 0.13841 0.25476 0.000001000.00000 91 D32 0.19523 0.17729 0.000001000.00000 92 D33 0.16566 0.20325 0.000001000.00000 93 D34 0.10862 0.22880 0.000001000.00000 94 D35 0.16545 0.15133 0.000001000.00000 95 D36 0.13587 0.17729 0.000001000.00000 96 D37 0.10856 0.22368 0.000001000.00000 97 D38 0.16539 0.14621 0.000001000.00000 98 D39 0.13581 0.17217 0.000001000.00000 99 D40 0.01067 0.05704 0.000001000.00000 100 D41 -0.00159 0.02871 0.000001000.00000 101 D42 0.02224 0.02495 0.000001000.00000 102 D43 0.14201 0.24947 0.000001000.00000 103 D44 0.17257 0.18902 0.000001000.00000 104 D45 0.17663 0.10758 0.000001000.00000 105 D46 0.04926 0.26969 0.000001000.00000 106 D47 0.07982 0.20925 0.000001000.00000 107 D48 0.08388 0.12780 0.000001000.00000 108 D49 0.13151 0.23158 0.000001000.00000 109 D50 0.16207 0.17113 0.000001000.00000 110 D51 0.16613 0.08969 0.000001000.00000 111 D52 0.01619 0.02551 0.000001000.00000 112 D53 -0.01021 0.06633 0.000001000.00000 113 D54 -0.00984 0.08429 0.000001000.00000 114 D55 0.04596 -0.06198 0.000001000.00000 115 D56 0.01956 -0.02116 0.000001000.00000 116 D57 0.01993 -0.00320 0.000001000.00000 117 D58 -0.00454 -0.05513 0.000001000.00000 118 D59 -0.03094 -0.01431 0.000001000.00000 119 D60 -0.03057 0.00365 0.000001000.00000 120 D61 0.08091 0.05170 0.000001000.00000 121 D62 0.05809 0.05556 0.000001000.00000 122 D63 0.05907 0.04770 0.000001000.00000 123 D64 0.02560 0.10873 0.000001000.00000 124 D65 0.00278 0.11259 0.000001000.00000 125 D66 0.00376 0.10473 0.000001000.00000 126 D67 0.02569 0.09154 0.000001000.00000 127 D68 0.00287 0.09540 0.000001000.00000 128 D69 0.00385 0.08753 0.000001000.00000 129 D70 0.01966 0.01928 0.000001000.00000 130 D71 0.06252 -0.03652 0.000001000.00000 131 D72 0.06172 -0.02066 0.000001000.00000 132 D73 0.05337 0.04682 0.000001000.00000 133 D74 0.01186 0.04670 0.000001000.00000 134 D75 -0.04464 0.05582 0.000001000.00000 135 D76 0.14355 0.18957 0.000001000.00000 136 D77 0.17783 0.14814 0.000001000.00000 RFO step: Lambda0=1.026741097D-04 Lambda=-1.62946732D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02497156 RMS(Int)= 0.00050778 Iteration 2 RMS(Cart)= 0.00031357 RMS(Int)= 0.00021701 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00021701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84870 -0.00103 0.00000 0.00276 0.00293 2.85163 R2 2.90714 0.00681 0.00000 0.09650 0.09594 3.00308 R3 2.05107 0.00034 0.00000 -0.00025 -0.00025 2.05082 R4 2.04239 -0.00118 0.00000 0.00518 0.00535 2.04775 R5 2.49176 -0.00265 0.00000 -0.00458 -0.00444 2.48733 R6 7.19064 0.00230 0.00000 0.06350 0.06349 7.25413 R7 2.03323 -0.00007 0.00000 0.00166 0.00174 2.03497 R8 10.66899 0.00076 0.00000 0.02494 0.02485 10.69383 R9 2.02838 0.00003 0.00000 -0.00010 -0.00010 2.02828 R10 2.02972 0.00011 0.00000 0.00117 0.00117 2.03089 R11 2.48785 -0.00076 0.00000 -0.00025 -0.00004 2.48781 R12 2.03087 0.00016 0.00000 0.00122 0.00122 2.03209 R13 2.02846 -0.00005 0.00000 -0.00034 -0.00034 2.02812 R14 2.85664 -0.00190 0.00000 -0.00021 -0.00009 2.85655 R15 2.03302 -0.00025 0.00000 0.00117 0.00125 2.03427 R16 2.04456 -0.00108 0.00000 0.00560 0.00577 2.05033 R17 2.04665 0.00061 0.00000 0.00019 0.00019 2.04684 R18 9.10866 0.00112 0.00000 0.06578 0.06579 9.17445 R19 5.67709 0.00373 0.00000 0.08900 0.08900 5.76608 A1 1.95219 0.00028 0.00000 0.00311 0.00329 1.95548 A2 1.93888 -0.00036 0.00000 -0.00406 -0.00397 1.93491 A3 1.91359 -0.00069 0.00000 -0.01254 -0.01251 1.90108 A4 1.88456 0.00085 0.00000 0.01409 0.01398 1.89854 A5 1.89569 0.00039 0.00000 0.01095 0.01083 1.90652 A6 1.87680 -0.00047 0.00000 -0.01145 -0.01184 1.86497 A7 2.14659 0.00110 0.00000 0.00353 0.00373 2.15032 A8 0.42746 0.00074 0.00000 0.01555 0.01542 0.44288 A9 2.03360 -0.00033 0.00000 0.00488 0.00478 2.03838 A10 2.15323 0.00129 0.00000 -0.00006 0.00009 2.15332 A11 2.10270 -0.00076 0.00000 -0.00816 -0.00831 2.09439 A12 1.91617 -0.00069 0.00000 0.00409 0.00408 1.92026 A13 0.70253 -0.00092 0.00000 0.00718 0.00716 0.70970 A14 2.12722 0.00083 0.00000 0.01214 0.01189 2.13911 A15 2.11863 -0.00011 0.00000 -0.00278 -0.00272 2.11591 A16 2.76349 -0.00018 0.00000 0.01255 0.01214 2.77563 A17 1.44042 0.00084 0.00000 -0.00827 -0.00814 1.43227 A18 2.03730 -0.00072 0.00000 -0.00937 -0.00918 2.02812 A19 0.64593 0.00067 0.00000 0.01847 0.01862 0.66454 A20 1.67287 -0.00036 0.00000 -0.00808 -0.00817 1.66470 A21 2.41485 0.00034 0.00000 -0.00090 -0.00127 2.41358 A22 2.13190 0.00034 0.00000 0.00013 0.00004 2.13193 A23 2.11627 -0.00016 0.00000 0.00813 0.00831 2.12457 A24 2.03490 -0.00018 0.00000 -0.00822 -0.00830 2.02660 A25 2.21763 -0.00063 0.00000 -0.01276 -0.01289 2.20474 A26 0.44200 0.00086 0.00000 0.01413 0.01423 0.45623 A27 1.85117 0.00015 0.00000 0.00670 0.00666 1.85784 A28 2.19655 -0.00057 0.00000 -0.01073 -0.01068 2.18587 A29 2.08470 0.00026 0.00000 -0.00175 -0.00175 2.08295 A30 2.00097 0.00033 0.00000 0.01243 0.01236 2.01333 A31 1.93567 0.00017 0.00000 0.00461 0.00456 1.94024 A32 1.90370 0.00038 0.00000 0.00827 0.00846 1.91216 A33 1.88004 0.00122 0.00000 0.02043 0.02045 1.90049 A34 1.95253 -0.00063 0.00000 -0.02048 -0.02064 1.93189 A35 1.90987 -0.00124 0.00000 -0.00787 -0.00831 1.90156 A36 1.87979 0.00018 0.00000 -0.00364 -0.00371 1.87608 A37 0.89488 0.00068 0.00000 0.00565 0.00565 0.90053 A38 0.95600 -0.00010 0.00000 0.00302 0.00305 0.95905 A39 0.53284 0.00088 0.00000 0.01490 0.01471 0.54756 A40 0.54048 0.00088 0.00000 0.01232 0.01245 0.55293 D1 2.12570 0.00046 0.00000 0.00801 0.00799 2.13369 D2 0.39737 -0.00057 0.00000 0.01083 0.01056 0.40793 D3 -0.98980 -0.00023 0.00000 -0.00260 -0.00272 -0.99252 D4 -2.05027 0.00149 0.00000 0.02533 0.02539 -2.02488 D5 2.50458 0.00046 0.00000 0.02815 0.02797 2.53255 D6 1.11742 0.00080 0.00000 0.01472 0.01469 1.13210 D7 0.02171 0.00025 0.00000 0.00068 0.00072 0.02242 D8 -1.70662 -0.00078 0.00000 0.00351 0.00329 -1.70333 D9 -3.09379 -0.00043 0.00000 -0.00992 -0.00999 -3.10378 D10 -2.69456 0.00063 0.00000 0.03385 0.03431 -2.66025 D11 1.43064 0.00105 0.00000 0.05092 0.05150 1.48214 D12 -0.60498 -0.00003 0.00000 0.03966 0.03979 -0.56518 D13 1.45011 0.00031 0.00000 0.02733 0.02748 1.47759 D14 -0.70788 0.00074 0.00000 0.04440 0.04467 -0.66320 D15 -2.74349 -0.00034 0.00000 0.03314 0.03296 -2.71052 D16 -0.58018 0.00021 0.00000 0.02750 0.02804 -0.55214 D17 -2.73817 0.00063 0.00000 0.04456 0.04523 -2.69293 D18 1.50941 -0.00045 0.00000 0.03331 0.03352 1.54293 D19 2.40064 -0.00019 0.00000 0.02126 0.02074 2.42138 D20 0.26269 -0.00035 0.00000 0.01831 0.01770 0.28040 D21 -1.77258 -0.00130 0.00000 0.00212 0.00199 -1.77060 D22 -0.26481 -0.00105 0.00000 -0.01371 -0.01377 -0.27858 D23 -3.11966 -0.00058 0.00000 -0.00549 -0.00589 -3.12554 D24 0.03171 -0.00071 0.00000 -0.00503 -0.00499 0.02671 D25 0.24758 0.00024 0.00000 0.00573 0.00558 0.25316 D26 -2.60727 0.00072 0.00000 0.01394 0.01347 -2.59381 D27 0.54409 0.00058 0.00000 0.01440 0.01436 0.55845 D28 2.84969 -0.00034 0.00000 -0.00250 -0.00254 2.84715 D29 -0.00515 0.00014 0.00000 0.00572 0.00534 0.00019 D30 -3.13697 0.00000 0.00000 0.00618 0.00623 -3.13074 D31 -0.42580 -0.00014 0.00000 0.05348 0.05343 -0.37237 D32 -2.11689 -0.00049 0.00000 0.04601 0.04582 -2.07106 D33 2.17738 -0.00043 0.00000 0.03939 0.03933 2.21671 D34 -2.12384 -0.00037 0.00000 0.03878 0.03889 -2.08494 D35 2.46826 -0.00072 0.00000 0.03131 0.03129 2.49954 D36 0.47934 -0.00066 0.00000 0.02469 0.02480 0.50413 D37 1.50761 0.00025 0.00000 0.04945 0.04957 1.55718 D38 -0.18348 -0.00010 0.00000 0.04198 0.04197 -0.14151 D39 -2.17240 -0.00004 0.00000 0.03536 0.03547 -2.13693 D40 0.67665 0.00043 0.00000 0.02091 0.02065 0.69730 D41 -2.43955 -0.00027 0.00000 0.01041 0.01013 -2.42942 D42 0.22865 -0.00020 0.00000 0.00260 0.00244 0.23108 D43 -1.75726 -0.00077 0.00000 0.03773 0.03758 -1.71968 D44 0.66576 -0.00027 0.00000 0.02821 0.02813 0.69390 D45 -3.13186 -0.00083 0.00000 -0.00746 -0.00759 -3.13945 D46 -1.04891 -0.00023 0.00000 0.08220 0.08234 -0.96657 D47 1.37412 0.00027 0.00000 0.07267 0.07290 1.44702 D48 -2.42351 -0.00028 0.00000 0.03701 0.03718 -2.38634 D49 1.63863 -0.00049 0.00000 0.04584 0.04578 1.68441 D50 -2.22153 0.00000 0.00000 0.03631 0.03634 -2.18519 D51 0.26403 -0.00055 0.00000 0.00065 0.00061 0.26464 D52 0.27934 -0.00089 0.00000 -0.00135 -0.00155 0.27780 D53 0.83080 -0.00005 0.00000 0.01169 0.01153 0.84233 D54 -2.26079 -0.00048 0.00000 0.01283 0.01260 -2.24819 D55 -0.60497 -0.00050 0.00000 -0.01576 -0.01581 -0.62078 D56 -0.05351 0.00034 0.00000 -0.00271 -0.00273 -0.05624 D57 3.13808 -0.00009 0.00000 -0.00157 -0.00167 3.13642 D58 2.55405 -0.00033 0.00000 -0.01893 -0.01886 2.53520 D59 3.10551 0.00051 0.00000 -0.00589 -0.00578 3.09973 D60 0.01392 0.00007 0.00000 -0.00475 -0.00471 0.00921 D61 0.38074 -0.00053 0.00000 0.01266 0.01219 0.39293 D62 2.51048 -0.00036 0.00000 0.01222 0.01183 2.52231 D63 -1.69091 -0.00135 0.00000 -0.01039 -0.01059 -1.70150 D64 -1.40291 -0.00044 0.00000 0.01720 0.01699 -1.38592 D65 0.72683 -0.00027 0.00000 0.01675 0.01663 0.74345 D66 2.80862 -0.00126 0.00000 -0.00586 -0.00579 2.80283 D67 1.69077 -0.00002 0.00000 0.01578 0.01564 1.70641 D68 -2.46267 0.00015 0.00000 0.01534 0.01527 -2.44740 D69 -0.38088 -0.00085 0.00000 -0.00728 -0.00714 -0.38802 D70 0.21360 0.00003 0.00000 0.00309 0.00294 0.21654 D71 2.86602 -0.00056 0.00000 -0.01407 -0.01437 2.85165 D72 -0.23099 -0.00093 0.00000 -0.01245 -0.01280 -0.24378 D73 0.26663 -0.00038 0.00000 0.01702 0.01651 0.28314 D74 -1.88133 -0.00044 0.00000 0.01913 0.01873 -1.86260 D75 2.30240 0.00136 0.00000 0.04360 0.04331 2.34571 D76 -1.96470 -0.00024 0.00000 0.03806 0.03803 -1.92667 D77 -2.38170 -0.00006 0.00000 0.06611 0.06594 -2.31575 Item Value Threshold Converged? Maximum Force 0.006805 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.115375 0.001800 NO RMS Displacement 0.025040 0.001200 NO Predicted change in Energy=-7.917025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448618 0.210196 -0.512690 2 6 0 1.861822 0.549773 -0.106879 3 6 0 2.861672 -0.301596 -0.196036 4 6 0 -2.796892 -0.303739 -0.260633 5 6 0 -1.769481 -0.517092 0.534385 6 6 0 -0.577988 0.400826 0.685296 7 1 0 0.128338 0.824188 -1.348269 8 1 0 2.030094 1.538836 0.284358 9 1 0 -1.723044 -1.429998 1.102956 10 1 0 -0.895784 1.437270 0.729867 11 1 0 -0.075128 0.174127 1.617462 12 1 0 0.417391 -0.819378 -0.849192 13 1 0 3.860406 -0.053738 0.109109 14 1 0 2.718169 -1.290121 -0.592534 15 1 0 -2.891393 0.593861 -0.845215 16 1 0 -3.596800 -1.013414 -0.351985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509019 0.000000 3 C 2.486971 1.316237 0.000000 4 C 3.295603 4.738749 5.658933 0.000000 5 C 2.558375 3.838722 4.693350 1.316490 0.000000 6 C 1.589161 2.569514 3.619586 2.512912 1.511623 7 H 1.085245 2.149725 3.172718 3.318455 2.990842 8 H 2.213964 1.076860 2.075931 5.195372 4.327370 9 H 3.164912 4.270183 4.896967 2.069054 1.076489 10 H 2.203877 3.015325 4.242573 2.761596 2.149672 11 H 2.193891 2.620351 3.484233 3.341197 2.126422 12 H 1.083620 2.124143 2.582483 3.308156 2.605393 13 H 3.478015 2.098860 1.073320 6.672243 5.664908 14 H 2.721798 2.086720 1.074702 5.612397 4.691111 15 H 3.378380 4.810420 5.858416 1.075338 2.096711 16 H 4.229475 5.683325 6.499450 1.073236 2.090713 6 7 8 9 10 6 C 0.000000 7 H 2.193973 0.000000 8 H 2.873659 2.606313 0.000000 9 H 2.199434 3.810180 4.854908 0.000000 10 H 1.084986 2.396527 2.961344 3.007454 0.000000 11 H 1.083141 3.042949 2.841050 2.356599 1.748380 12 H 2.198712 1.741820 3.073585 2.960608 3.051281 13 H 4.498662 4.101589 2.432498 5.835815 5.022926 14 H 3.918776 3.427632 3.040622 4.755904 4.716785 15 H 2.780570 3.069999 5.137115 3.042436 2.678559 16 H 3.491311 4.271536 6.211349 2.408601 3.804174 11 12 13 14 15 11 H 0.000000 12 H 2.704443 0.000000 13 H 4.220839 3.654983 0.000000 14 H 3.851053 2.362425 1.823637 0.000000 15 H 3.764612 3.597959 6.849592 5.922872 0.000000 16 H 4.206085 4.049517 7.532828 6.325603 1.823241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487753 -0.085624 -0.524266 2 6 0 1.897864 0.349595 -0.209132 3 6 0 2.835631 -0.481426 0.193951 4 6 0 -2.795714 -0.291684 -0.330907 5 6 0 -1.831767 -0.144341 0.553538 6 6 0 -0.585895 0.688421 0.355260 7 1 0 0.259693 0.072888 -1.573371 8 1 0 2.116947 1.398693 -0.314119 9 1 0 -1.883843 -0.681431 1.485016 10 1 0 -0.828410 1.634568 -0.117168 11 1 0 -0.152761 0.909388 1.323125 12 1 0 0.399162 -1.149919 -0.340801 13 1 0 3.831758 -0.158249 0.429119 14 1 0 2.641539 -1.533508 0.296110 15 1 0 -2.791752 0.226251 -1.273286 16 1 0 -3.639557 -0.928322 -0.145282 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2324934 1.4357884 1.4236301 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3616555594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997398 0.072059 0.002014 -0.001063 Ang= 8.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687275932 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006268384 -0.001040920 0.008659191 2 6 -0.000666463 0.000502135 -0.000616725 3 6 0.001219337 -0.000030014 -0.000364653 4 6 -0.001004987 0.002057700 0.001426441 5 6 -0.000582714 -0.001926280 -0.002399478 6 6 0.006764296 -0.000153688 -0.007063375 7 1 -0.000756191 0.001135037 0.001260164 8 1 -0.000591257 -0.000037873 -0.000178225 9 1 -0.000197453 -0.000233428 -0.000923576 10 1 0.000834176 -0.000451219 -0.001262198 11 1 0.001531947 0.000112166 -0.000958617 12 1 -0.000979028 -0.000139823 0.001601678 13 1 -0.000281083 0.000878239 0.000021294 14 1 0.000494330 -0.000429341 0.000773134 15 1 0.000497064 -0.000083983 0.000080316 16 1 -0.000013589 -0.000158708 -0.000055372 ------------------------------------------------------------------- Cartesian Forces: Max 0.008659191 RMS 0.002268765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008116644 RMS 0.000989512 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00396 0.00700 0.00844 0.01170 0.01483 Eigenvalues --- 0.01614 0.01724 0.01881 0.02187 0.02374 Eigenvalues --- 0.02633 0.02936 0.03649 0.04324 0.05818 Eigenvalues --- 0.06127 0.06608 0.06835 0.07931 0.08711 Eigenvalues --- 0.10008 0.11243 0.11476 0.13320 0.14300 Eigenvalues --- 0.15015 0.15695 0.16122 0.23511 0.26550 Eigenvalues --- 0.29209 0.30825 0.32971 0.33588 0.33712 Eigenvalues --- 0.33735 0.34986 0.34989 0.35180 0.35185 Eigenvalues --- 0.43521 0.568771000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 D47 D77 D43 D31 1 0.27890 0.24140 0.23939 0.22006 0.20798 D32 D34 D35 D37 D49 1 0.20315 0.20101 0.19617 0.18793 0.18446 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02195 0.01626 -0.00073 -0.00396 2 R2 -0.27453 -0.03089 0.00072 0.00700 3 R3 -0.00161 0.00009 0.00006 0.00844 4 R4 -0.05163 0.00558 -0.00105 0.01170 5 R5 0.00220 0.00446 -0.00023 0.01483 6 R6 -0.13048 0.00419 -0.00028 0.01614 7 R7 -0.00981 0.00157 -0.00011 0.01724 8 R8 -0.00300 -0.08202 -0.00046 0.01881 9 R9 -0.00259 -0.00012 -0.00025 0.02187 10 R10 -0.00245 0.00056 -0.00044 0.02374 11 R11 0.00909 0.00207 0.00070 0.02633 12 R12 -0.00246 -0.00036 -0.00073 0.02936 13 R13 -0.00259 0.00075 0.00023 0.03649 14 R14 -0.02797 0.02183 -0.00002 0.04324 15 R15 -0.01689 0.00189 -0.00069 0.05818 16 R16 -0.05822 0.00488 -0.00258 0.06127 17 R17 -0.00158 -0.00131 -0.00096 0.06608 18 R18 -0.25147 -0.02319 -0.00272 0.06835 19 R19 -0.35662 -0.05146 -0.00141 0.07931 20 A1 0.04834 0.03135 0.00115 0.08711 21 A2 -0.02425 -0.01765 0.00019 0.10008 22 A3 -0.01744 0.00363 -0.00342 0.11243 23 A4 -0.05383 -0.01887 -0.00014 0.11476 24 A5 0.00941 -0.00098 -0.00101 0.13320 25 A6 0.03801 0.00133 -0.00206 0.14300 26 A7 0.04451 -0.00383 -0.00434 0.15015 27 A8 -0.01381 0.00191 -0.00257 0.15695 28 A9 -0.02713 0.00780 -0.00194 0.16122 29 A10 0.04040 -0.00753 -0.00026 0.23511 30 A11 -0.01723 -0.00370 -0.00773 0.26550 31 A12 -0.01512 0.01785 -0.00029 0.29209 32 A13 -0.00887 0.03977 0.00147 0.30825 33 A14 -0.00743 0.01469 0.00024 0.32971 34 A15 -0.00888 -0.00651 0.00047 0.33588 35 A16 -0.02031 0.04904 -0.00002 0.33712 36 A17 -0.00250 -0.05245 -0.00039 0.33735 37 A18 0.01658 -0.00794 -0.00019 0.34986 38 A19 -0.02571 0.04146 -0.00005 0.34989 39 A20 0.00856 -0.00658 -0.00015 0.35180 40 A21 -0.03033 -0.03857 0.00004 0.35185 41 A22 -0.01059 0.00197 -0.00073 0.43521 42 A23 -0.00076 -0.00062 0.00109 0.56877 43 A24 0.01187 -0.00114 0.000001000.00000 44 A25 0.06084 -0.00747 0.000001000.00000 45 A26 -0.03419 0.02715 0.000001000.00000 46 A27 -0.02826 -0.00348 0.000001000.00000 47 A28 0.03929 -0.00984 0.000001000.00000 48 A29 -0.01722 -0.00889 0.000001000.00000 49 A30 -0.02216 0.01825 0.000001000.00000 50 A31 0.07080 0.00186 0.000001000.00000 51 A32 -0.03956 0.00345 0.000001000.00000 52 A33 -0.05063 -0.00477 0.000001000.00000 53 A34 -0.02129 -0.01455 0.000001000.00000 54 A35 0.06087 0.01516 0.000001000.00000 55 A36 -0.02342 -0.00107 0.000001000.00000 56 A37 0.03162 0.01233 0.000001000.00000 57 A38 0.04367 0.03140 0.000001000.00000 58 A39 0.02485 0.01922 0.000001000.00000 59 A40 -0.02146 0.02322 0.000001000.00000 60 D1 0.05769 0.07580 0.000001000.00000 61 D2 0.05748 0.08513 0.000001000.00000 62 D3 0.04683 0.05634 0.000001000.00000 63 D4 0.00501 0.06088 0.000001000.00000 64 D5 0.00480 0.07022 0.000001000.00000 65 D6 -0.00585 0.04142 0.000001000.00000 66 D7 0.02662 0.05442 0.000001000.00000 67 D8 0.02641 0.06375 0.000001000.00000 68 D9 0.01577 0.03496 0.000001000.00000 69 D10 0.06430 0.10168 0.000001000.00000 70 D11 0.07098 0.11646 0.000001000.00000 71 D12 0.15085 0.11853 0.000001000.00000 72 D13 0.10063 0.11641 0.000001000.00000 73 D14 0.10730 0.13119 0.000001000.00000 74 D15 0.18718 0.13326 0.000001000.00000 75 D16 0.08005 0.12587 0.000001000.00000 76 D17 0.08672 0.14065 0.000001000.00000 77 D18 0.16660 0.14273 0.000001000.00000 78 D19 0.13005 0.11654 0.000001000.00000 79 D20 0.07557 0.07621 0.000001000.00000 80 D21 0.11330 0.09828 0.000001000.00000 81 D22 0.01162 0.02071 0.000001000.00000 82 D23 0.02854 0.00377 0.000001000.00000 83 D24 -0.00232 -0.02460 0.000001000.00000 84 D25 0.01014 0.02101 0.000001000.00000 85 D26 0.02705 0.00408 0.000001000.00000 86 D27 -0.00380 -0.02429 0.000001000.00000 87 D28 0.02275 0.04087 0.000001000.00000 88 D29 0.03967 0.02393 0.000001000.00000 89 D30 0.00881 -0.00444 0.000001000.00000 90 D31 0.14116 0.20798 0.000001000.00000 91 D32 0.18562 0.20315 0.000001000.00000 92 D33 0.15777 0.16923 0.000001000.00000 93 D34 0.12332 0.20101 0.000001000.00000 94 D35 0.16778 0.19617 0.000001000.00000 95 D36 0.13993 0.16225 0.000001000.00000 96 D37 0.11443 0.18793 0.000001000.00000 97 D38 0.15889 0.18309 0.000001000.00000 98 D39 0.13105 0.14917 0.000001000.00000 99 D40 0.00366 0.02885 0.000001000.00000 100 D41 -0.00741 0.01005 0.000001000.00000 101 D42 0.02016 0.02106 0.000001000.00000 102 D43 0.15829 0.22006 0.000001000.00000 103 D44 0.15402 0.18257 0.000001000.00000 104 D45 0.14971 0.10988 0.000001000.00000 105 D46 0.16530 0.27890 0.000001000.00000 106 D47 0.16102 0.24140 0.000001000.00000 107 D48 0.15671 0.16871 0.000001000.00000 108 D49 0.14794 0.18446 0.000001000.00000 109 D50 0.14367 0.14696 0.000001000.00000 110 D51 0.13936 0.07427 0.000001000.00000 111 D52 0.02196 0.02140 0.000001000.00000 112 D53 -0.00095 0.05163 0.000001000.00000 113 D54 0.00196 0.06305 0.000001000.00000 114 D55 0.02531 -0.03379 0.000001000.00000 115 D56 0.00239 -0.00355 0.000001000.00000 116 D57 0.00531 0.00786 0.000001000.00000 117 D58 -0.02057 -0.05138 0.000001000.00000 118 D59 -0.04349 -0.02114 0.000001000.00000 119 D60 -0.04058 -0.00973 0.000001000.00000 120 D61 0.07606 0.05462 0.000001000.00000 121 D62 0.05958 0.05022 0.000001000.00000 122 D63 0.05559 0.04959 0.000001000.00000 123 D64 0.02278 0.04478 0.000001000.00000 124 D65 0.00631 0.04038 0.000001000.00000 125 D66 0.00231 0.03975 0.000001000.00000 126 D67 0.02001 0.03310 0.000001000.00000 127 D68 0.00354 0.02870 0.000001000.00000 128 D69 -0.00045 0.02807 0.000001000.00000 129 D70 0.01776 0.01530 0.000001000.00000 130 D71 0.06289 -0.01984 0.000001000.00000 131 D72 0.06376 -0.00881 0.000001000.00000 132 D73 0.05026 0.07933 0.000001000.00000 133 D74 0.00215 0.08435 0.000001000.00000 134 D75 -0.04528 0.07491 0.000001000.00000 135 D76 0.13683 0.16310 0.000001000.00000 136 D77 0.16847 0.23939 0.000001000.00000 RFO step: Lambda0=1.294444291D-04 Lambda=-1.06067562D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01492286 RMS(Int)= 0.00018840 Iteration 2 RMS(Cart)= 0.00014625 RMS(Int)= 0.00010665 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85163 0.00133 0.00000 0.00780 0.00800 2.85963 R2 3.00308 -0.00812 0.00000 -0.06096 -0.06085 2.94223 R3 2.05082 -0.00010 0.00000 0.00032 0.00032 2.05114 R4 2.04775 0.00179 0.00000 0.00170 0.00177 2.04951 R5 2.48733 0.00059 0.00000 0.00209 0.00220 2.48952 R6 7.25413 -0.00177 0.00000 -0.01501 -0.01509 7.23904 R7 2.03497 0.00000 0.00000 0.00011 0.00007 2.03504 R8 10.69383 0.00032 0.00000 0.00155 0.00148 10.69531 R9 2.02828 -0.00005 0.00000 0.00009 0.00009 2.02837 R10 2.03089 0.00004 0.00000 -0.00007 -0.00007 2.03083 R11 2.48781 -0.00075 0.00000 -0.00016 -0.00006 2.48775 R12 2.03209 -0.00016 0.00000 -0.00057 -0.00057 2.03152 R13 2.02812 0.00012 0.00000 0.00051 0.00051 2.02864 R14 2.85655 0.00281 0.00000 0.01311 0.01301 2.86957 R15 2.03427 0.00021 0.00000 0.00020 0.00016 2.03443 R16 2.05033 0.00126 0.00000 0.00085 0.00092 2.05125 R17 2.04684 -0.00014 0.00000 -0.00028 -0.00028 2.04656 R18 9.17445 -0.00058 0.00000 -0.02236 -0.02234 9.15210 R19 5.76608 -0.00287 0.00000 -0.05803 -0.05804 5.70804 A1 1.95548 0.00012 0.00000 0.01321 0.01319 1.96867 A2 1.93491 -0.00021 0.00000 -0.01058 -0.01061 1.92431 A3 1.90108 -0.00009 0.00000 0.00782 0.00781 1.90888 A4 1.89854 -0.00090 0.00000 -0.01413 -0.01424 1.88429 A5 1.90652 0.00018 0.00000 -0.00183 -0.00178 1.90474 A6 1.86497 0.00095 0.00000 0.00525 0.00525 1.87021 A7 2.15032 0.00080 0.00000 0.00183 0.00188 2.15220 A8 0.44288 -0.00124 0.00000 -0.01039 -0.01026 0.43262 A9 2.03838 -0.00012 0.00000 0.00048 0.00042 2.03880 A10 2.15332 0.00060 0.00000 0.00561 0.00551 2.15883 A11 2.09439 -0.00070 0.00000 -0.00234 -0.00233 2.09206 A12 1.92026 0.00026 0.00000 0.00094 0.00099 1.92124 A13 0.70970 -0.00058 0.00000 -0.00070 -0.00063 0.70906 A14 2.13911 0.00011 0.00000 0.00263 0.00252 2.14164 A15 2.11591 0.00018 0.00000 0.00021 0.00013 2.11604 A16 2.77563 -0.00042 0.00000 -0.00099 -0.00109 2.77454 A17 1.43227 0.00065 0.00000 -0.00265 -0.00266 1.42962 A18 2.02812 -0.00028 0.00000 -0.00261 -0.00272 2.02540 A19 0.66454 -0.00058 0.00000 -0.00279 -0.00283 0.66172 A20 1.66470 -0.00009 0.00000 0.00072 0.00068 1.66538 A21 2.41358 0.00015 0.00000 -0.00752 -0.00745 2.40612 A22 2.13193 -0.00027 0.00000 0.00037 0.00033 2.13227 A23 2.12457 0.00014 0.00000 -0.00256 -0.00254 2.12203 A24 2.02660 0.00013 0.00000 0.00233 0.00229 2.02889 A25 2.20474 0.00068 0.00000 0.00838 0.00841 2.21315 A26 0.45623 -0.00090 0.00000 0.00065 0.00068 0.45691 A27 1.85784 0.00023 0.00000 -0.00357 -0.00350 1.85433 A28 2.18587 0.00052 0.00000 -0.00729 -0.00720 2.17867 A29 2.08295 -0.00069 0.00000 -0.00392 -0.00399 2.07897 A30 2.01333 0.00015 0.00000 0.01122 0.01119 2.02453 A31 1.94024 -0.00032 0.00000 0.00038 0.00033 1.94056 A32 1.91216 0.00026 0.00000 -0.00086 -0.00070 1.91146 A33 1.90049 -0.00101 0.00000 -0.00610 -0.00623 1.89426 A34 1.93189 -0.00007 0.00000 -0.00707 -0.00718 1.92471 A35 1.90156 0.00131 0.00000 0.01197 0.01208 1.91364 A36 1.87608 -0.00017 0.00000 0.00179 0.00179 1.87787 A37 0.90053 -0.00035 0.00000 0.00068 0.00067 0.90120 A38 0.95905 -0.00034 0.00000 0.00484 0.00480 0.96385 A39 0.54756 -0.00134 0.00000 0.00095 0.00119 0.54874 A40 0.55293 -0.00128 0.00000 0.00178 0.00211 0.55504 D1 2.13369 0.00025 0.00000 0.02971 0.03000 2.16369 D2 0.40793 0.00088 0.00000 0.02368 0.02409 0.43202 D3 -0.99252 0.00106 0.00000 0.03150 0.03167 -0.96084 D4 -2.02488 -0.00097 0.00000 0.01325 0.01328 -2.01159 D5 2.53255 -0.00035 0.00000 0.00721 0.00737 2.53992 D6 1.13210 -0.00017 0.00000 0.01503 0.01496 1.14706 D7 0.02242 0.00001 0.00000 0.01822 0.01817 0.04059 D8 -1.70333 0.00064 0.00000 0.01219 0.01225 -1.69108 D9 -3.10378 0.00082 0.00000 0.02001 0.01984 -3.08394 D10 -2.66025 -0.00101 0.00000 0.01377 0.01356 -2.64670 D11 1.48214 -0.00089 0.00000 0.02304 0.02288 1.50502 D12 -0.56518 -0.00024 0.00000 0.02490 0.02469 -0.54049 D13 1.47759 -0.00019 0.00000 0.02830 0.02830 1.50589 D14 -0.66320 -0.00007 0.00000 0.03758 0.03763 -0.62558 D15 -2.71052 0.00058 0.00000 0.03943 0.03944 -2.67109 D16 -0.55214 -0.00093 0.00000 0.03092 0.03088 -0.52126 D17 -2.69293 -0.00080 0.00000 0.04019 0.04020 -2.65273 D18 1.54293 -0.00016 0.00000 0.04204 0.04202 1.58495 D19 2.42138 0.00061 0.00000 0.04641 0.04645 2.46783 D20 0.28040 0.00041 0.00000 0.02632 0.02623 0.30663 D21 -1.77060 0.00085 0.00000 0.04108 0.04110 -1.72950 D22 -0.27858 0.00113 0.00000 0.01281 0.01260 -0.26597 D23 -3.12554 0.00134 0.00000 0.01890 0.01877 -3.10678 D24 0.02671 0.00061 0.00000 -0.00809 -0.00820 0.01851 D25 0.25316 -0.00012 0.00000 0.00154 0.00144 0.25460 D26 -2.59381 0.00009 0.00000 0.00763 0.00761 -2.58620 D27 0.55845 -0.00064 0.00000 -0.01937 -0.01936 0.53909 D28 2.84715 0.00031 0.00000 0.01100 0.01090 2.85806 D29 0.00019 0.00052 0.00000 0.01709 0.01707 0.01725 D30 -3.13074 -0.00022 0.00000 -0.00991 -0.00990 -3.14064 D31 -0.37237 -0.00030 0.00000 0.00949 0.00963 -0.36273 D32 -2.07106 0.00026 0.00000 0.04251 0.04258 -2.02848 D33 2.21671 -0.00015 0.00000 0.00906 0.00924 2.22595 D34 -2.08494 -0.00052 0.00000 0.02037 0.02036 -2.06458 D35 2.49954 0.00004 0.00000 0.05339 0.05331 2.55286 D36 0.50413 -0.00037 0.00000 0.01993 0.01997 0.52410 D37 1.55718 -0.00063 0.00000 0.01281 0.01279 1.56997 D38 -0.14151 -0.00007 0.00000 0.04583 0.04574 -0.09578 D39 -2.13693 -0.00048 0.00000 0.01238 0.01239 -2.12453 D40 0.69730 -0.00127 0.00000 -0.00896 -0.00881 0.68849 D41 -2.42942 -0.00051 0.00000 -0.00728 -0.00723 -2.43665 D42 0.23108 0.00002 0.00000 0.00257 0.00255 0.23363 D43 -1.71968 -0.00031 0.00000 0.02544 0.02537 -1.69432 D44 0.69390 0.00005 0.00000 0.02851 0.02849 0.72239 D45 -3.13945 0.00039 0.00000 0.02352 0.02351 -3.11594 D46 -0.96657 -0.00077 0.00000 0.04026 0.04024 -0.92633 D47 1.44702 -0.00041 0.00000 0.04333 0.04336 1.49038 D48 -2.38634 -0.00007 0.00000 0.03834 0.03839 -2.34795 D49 1.68441 -0.00081 0.00000 0.00768 0.00768 1.69209 D50 -2.18519 -0.00046 0.00000 0.01075 0.01081 -2.17439 D51 0.26464 -0.00011 0.00000 0.00576 0.00583 0.27047 D52 0.27780 0.00007 0.00000 0.00344 0.00343 0.28123 D53 0.84233 -0.00082 0.00000 0.00370 0.00344 0.84577 D54 -2.24819 -0.00042 0.00000 0.00313 0.00303 -2.24516 D55 -0.62078 0.00078 0.00000 0.00756 0.00765 -0.61313 D56 -0.05624 -0.00011 0.00000 0.00782 0.00766 -0.04858 D57 3.13642 0.00028 0.00000 0.00724 0.00725 -3.13952 D58 2.53520 0.00031 0.00000 -0.00527 -0.00520 2.52999 D59 3.09973 -0.00058 0.00000 -0.00501 -0.00519 3.09454 D60 0.00921 -0.00019 0.00000 -0.00559 -0.00560 0.00360 D61 0.39293 0.00024 0.00000 0.01016 0.00992 0.40285 D62 2.52231 0.00030 0.00000 0.00442 0.00431 2.52662 D63 -1.70150 0.00084 0.00000 0.00975 0.00960 -1.69190 D64 -1.38592 -0.00006 0.00000 -0.02330 -0.02335 -1.40927 D65 0.74345 0.00001 0.00000 -0.02903 -0.02896 0.71449 D66 2.80283 0.00055 0.00000 -0.02371 -0.02367 2.77916 D67 1.70641 -0.00046 0.00000 -0.02311 -0.02333 1.68308 D68 -2.44740 -0.00040 0.00000 -0.02885 -0.02893 -2.47633 D69 -0.38802 0.00015 0.00000 -0.02352 -0.02364 -0.41166 D70 0.21654 -0.00002 0.00000 0.00146 0.00144 0.21798 D71 2.85165 0.00061 0.00000 0.00571 0.00577 2.85742 D72 -0.24378 0.00095 0.00000 0.00567 0.00587 -0.23791 D73 0.28314 0.00053 0.00000 0.02719 0.02722 0.31037 D74 -1.86260 0.00080 0.00000 0.03202 0.03204 -1.83056 D75 2.34571 -0.00063 0.00000 0.02046 0.02043 2.36615 D76 -1.92667 -0.00036 0.00000 0.01347 0.01349 -1.91318 D77 -2.31575 0.00026 0.00000 0.07564 0.07552 -2.24023 Item Value Threshold Converged? Maximum Force 0.008117 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.072895 0.001800 NO RMS Displacement 0.014906 0.001200 NO Predicted change in Energy=-4.763869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440862 0.210245 -0.491238 2 6 0 1.862360 0.544419 -0.094252 3 6 0 2.864002 -0.303555 -0.209120 4 6 0 -2.795490 -0.308367 -0.259027 5 6 0 -1.763621 -0.521869 0.530103 6 6 0 -0.573486 0.410366 0.672882 7 1 0 0.125684 0.835032 -1.320955 8 1 0 2.034708 1.525794 0.314286 9 1 0 -1.715388 -1.438307 1.092977 10 1 0 -0.905159 1.443764 0.691292 11 1 0 -0.066372 0.212590 1.609146 12 1 0 0.394513 -0.818956 -0.830144 13 1 0 3.862944 -0.067114 0.104448 14 1 0 2.717189 -1.287954 -0.614474 15 1 0 -2.892624 0.588111 -0.844340 16 1 0 -3.590121 -1.024198 -0.351585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513251 0.000000 3 C 2.493028 1.317399 0.000000 4 C 3.285857 4.738139 5.659714 0.000000 5 C 2.537493 3.830735 4.691376 1.316458 0.000000 6 C 1.556960 2.557305 3.619936 2.514425 1.518509 7 H 1.085416 2.145996 3.167167 3.311844 2.972721 8 H 2.218081 1.076895 2.075620 5.198428 4.320510 9 H 3.142749 4.259225 4.894275 2.066713 1.076575 10 H 2.175251 3.014144 4.250934 2.747075 2.150965 11 H 2.160765 2.594549 3.487061 3.348067 2.141125 12 H 1.084555 2.134222 2.598015 3.280701 2.568283 13 H 3.484597 2.101378 1.073366 6.672710 5.660938 14 H 2.727902 2.087811 1.074667 5.610309 4.687707 15 H 3.373365 4.813981 5.859805 1.075034 2.096615 16 H 4.218077 5.679466 6.495793 1.073508 2.089452 6 7 8 9 10 6 C 0.000000 7 H 2.155126 0.000000 8 H 2.859274 2.606826 0.000000 9 H 2.213145 3.792715 4.843085 0.000000 10 H 1.085476 2.341438 2.965077 3.020622 0.000000 11 H 1.082991 3.001636 2.795659 2.389799 1.749803 12 H 2.169641 1.746094 3.081852 2.921245 3.020566 13 H 4.498112 4.100336 2.433892 5.828820 5.036064 14 H 3.920474 3.423753 3.040650 4.752444 4.721092 15 H 2.777041 3.065667 5.147841 3.040634 2.653361 16 H 3.493937 4.266570 6.211646 2.402681 3.793080 11 12 13 14 15 11 H 0.000000 12 H 2.688241 0.000000 13 H 4.216856 3.669978 0.000000 14 H 3.865790 2.379347 1.822102 0.000000 15 H 3.761424 3.575655 6.853263 5.919667 0.000000 16 H 4.217928 4.018514 7.528091 6.318294 1.824514 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477655 -0.054379 -0.510154 2 6 0 1.896606 0.358171 -0.184104 3 6 0 2.837853 -0.497047 0.159696 4 6 0 -2.795858 -0.280109 -0.336904 5 6 0 -1.826195 -0.171857 0.546893 6 6 0 -0.580046 0.677143 0.367497 7 1 0 0.254142 0.158492 -1.550758 8 1 0 2.118584 1.411038 -0.227683 9 1 0 -1.875701 -0.751838 1.452533 10 1 0 -0.835299 1.628126 -0.089379 11 1 0 -0.139678 0.886285 1.334557 12 1 0 0.373909 -1.125245 -0.373253 13 1 0 3.833272 -0.190594 0.419198 14 1 0 2.640910 -1.552340 0.209491 15 1 0 -2.795317 0.274239 -1.257988 16 1 0 -3.634908 -0.929694 -0.174253 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3653782 1.4396007 1.4247491 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7352210670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 -0.020684 -0.000574 0.000166 Ang= -2.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687519204 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000998156 -0.000810366 -0.002426342 2 6 -0.000640112 -0.001735187 -0.000738544 3 6 -0.000692356 -0.000371098 0.001473627 4 6 -0.000450641 0.001150763 0.000839394 5 6 0.000960193 0.000545740 -0.001300083 6 6 -0.001235174 0.000059340 0.002540805 7 1 0.000420965 -0.000506890 -0.000970976 8 1 -0.000978977 0.000102483 -0.000230736 9 1 0.000956823 0.000315643 -0.000418414 10 1 0.000514337 -0.000832316 0.000176165 11 1 -0.001137549 -0.000597290 0.000874199 12 1 0.001161207 0.000805673 0.000619445 13 1 -0.000216814 0.001643218 -0.000870430 14 1 0.000406908 -0.000252750 0.000195241 15 1 0.000083770 0.000218127 0.000323960 16 1 -0.000150735 0.000264910 -0.000087311 ------------------------------------------------------------------- Cartesian Forces: Max 0.002540805 RMS 0.000922270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002118882 RMS 0.000397271 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00032 0.00588 0.00862 0.01073 0.01480 Eigenvalues --- 0.01612 0.01722 0.01887 0.02201 0.02424 Eigenvalues --- 0.02625 0.02937 0.03674 0.04309 0.05756 Eigenvalues --- 0.06106 0.06639 0.06812 0.07874 0.08754 Eigenvalues --- 0.10026 0.11224 0.11487 0.13340 0.14316 Eigenvalues --- 0.15084 0.15716 0.16102 0.23470 0.26565 Eigenvalues --- 0.29232 0.30791 0.32837 0.33572 0.33712 Eigenvalues --- 0.33739 0.34986 0.34989 0.35180 0.35185 Eigenvalues --- 0.43462 0.568731000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D77 D46 D35 D32 D43 1 0.26174 0.24166 0.21523 0.20740 0.20579 D47 D38 D34 D31 D49 1 0.20341 0.19505 0.18391 0.17609 0.17157 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02316 -0.00403 -0.00117 0.00032 2 R2 -0.26434 -0.01281 0.00036 0.00588 3 R3 -0.00162 0.00408 -0.00007 0.00862 4 R4 -0.05286 -0.00319 0.00069 0.01073 5 R5 0.00209 -0.00385 -0.00022 0.01480 6 R6 -0.13210 -0.04627 -0.00003 0.01612 7 R7 -0.01004 0.00129 -0.00020 0.01722 8 R8 -0.01020 -0.08321 0.00012 0.01887 9 R9 -0.00257 -0.00105 -0.00022 0.02201 10 R10 -0.00243 0.00148 -0.00097 0.02424 11 R11 0.00926 0.00088 0.00045 0.02625 12 R12 -0.00244 -0.00054 -0.00057 0.02937 13 R13 -0.00257 0.00011 0.00007 0.03674 14 R14 -0.03113 0.00066 -0.00022 0.04309 15 R15 -0.01731 -0.00113 0.00040 0.05756 16 R16 -0.06030 -0.00251 -0.00005 0.06106 17 R17 -0.00159 0.00225 0.00085 0.06639 18 R18 -0.25414 -0.12317 0.00047 0.06812 19 R19 -0.35410 -0.04498 0.00020 0.07874 20 A1 0.04686 0.02571 -0.00114 0.08754 21 A2 -0.02412 -0.01923 0.00039 0.10026 22 A3 -0.01632 -0.01289 0.00039 0.11224 23 A4 -0.05284 0.01790 -0.00110 0.11487 24 A5 0.00826 0.00901 -0.00022 0.13340 25 A6 0.03815 -0.02242 0.00019 0.14316 26 A7 0.04336 0.00265 0.00087 0.15084 27 A8 -0.01081 0.00855 -0.00012 0.15716 28 A9 -0.02679 -0.00200 0.00052 0.16102 29 A10 0.03899 0.00837 0.00008 0.23470 30 A11 -0.01638 -0.00015 0.00312 0.26565 31 A12 -0.01550 0.00176 0.00084 0.29232 32 A13 -0.00786 0.02492 -0.00041 0.30791 33 A14 -0.00885 0.00817 -0.00001 0.32837 34 A15 -0.00821 -0.00088 -0.00039 0.33572 35 A16 -0.02155 0.02971 0.00005 0.33712 36 A17 -0.00223 -0.03160 0.00057 0.33739 37 A18 0.01666 -0.00769 -0.00006 0.34986 38 A19 -0.02423 0.02651 0.00009 0.34989 39 A20 0.00812 -0.00185 -0.00004 0.35180 40 A21 -0.03056 -0.03130 -0.00009 0.35185 41 A22 -0.01026 -0.00335 -0.00089 0.43462 42 A23 -0.00162 0.00260 -0.00093 0.56873 43 A24 0.01193 0.00077 0.000001000.00000 44 A25 0.05909 0.00824 0.000001000.00000 45 A26 -0.03237 0.03815 0.000001000.00000 46 A27 -0.02784 -0.02172 0.000001000.00000 47 A28 0.03915 -0.01557 0.000001000.00000 48 A29 -0.01670 0.00007 0.000001000.00000 49 A30 -0.02255 0.01586 0.000001000.00000 50 A31 0.07027 -0.00982 0.000001000.00000 51 A32 -0.03898 0.00887 0.000001000.00000 52 A33 -0.05135 0.04457 0.000001000.00000 53 A34 -0.02169 -0.03261 0.000001000.00000 54 A35 0.06109 -0.01070 0.000001000.00000 55 A36 -0.02287 0.00130 0.000001000.00000 56 A37 0.03239 0.02078 0.000001000.00000 57 A38 0.04365 0.04209 0.000001000.00000 58 A39 0.02685 0.02724 0.000001000.00000 59 A40 -0.01740 0.02690 0.000001000.00000 60 D1 0.05735 0.10726 0.000001000.00000 61 D2 0.05743 0.08998 0.000001000.00000 62 D3 0.04534 0.07317 0.000001000.00000 63 D4 0.00446 0.13402 0.000001000.00000 64 D5 0.00454 0.11673 0.000001000.00000 65 D6 -0.00755 0.09992 0.000001000.00000 66 D7 0.02692 0.08764 0.000001000.00000 67 D8 0.02699 0.07035 0.000001000.00000 68 D9 0.01490 0.05355 0.000001000.00000 69 D10 0.06530 0.10968 0.000001000.00000 70 D11 0.07264 0.15125 0.000001000.00000 71 D12 0.15117 0.11929 0.000001000.00000 72 D13 0.10242 0.10484 0.000001000.00000 73 D14 0.10976 0.14641 0.000001000.00000 74 D15 0.18829 0.11445 0.000001000.00000 75 D16 0.08168 0.11684 0.000001000.00000 76 D17 0.08902 0.15841 0.000001000.00000 77 D18 0.16755 0.12645 0.000001000.00000 78 D19 0.12968 0.11117 0.000001000.00000 79 D20 0.07658 0.08166 0.000001000.00000 80 D21 0.11387 0.06806 0.000001000.00000 81 D22 0.00800 0.00651 0.000001000.00000 82 D23 0.02664 -0.00431 0.000001000.00000 83 D24 -0.00334 -0.03502 0.000001000.00000 84 D25 0.00949 0.01872 0.000001000.00000 85 D26 0.02813 0.00790 0.000001000.00000 86 D27 -0.00185 -0.02281 0.000001000.00000 87 D28 0.02029 0.04158 0.000001000.00000 88 D29 0.03893 0.03076 0.000001000.00000 89 D30 0.00896 0.00005 0.000001000.00000 90 D31 0.14300 0.17609 0.000001000.00000 91 D32 0.18621 0.20740 0.000001000.00000 92 D33 0.15849 0.14959 0.000001000.00000 93 D34 0.12416 0.18391 0.000001000.00000 94 D35 0.16737 0.21523 0.000001000.00000 95 D36 0.13965 0.15742 0.000001000.00000 96 D37 0.11645 0.16373 0.000001000.00000 97 D38 0.15966 0.19505 0.000001000.00000 98 D39 0.13194 0.13723 0.000001000.00000 99 D40 0.00667 0.03170 0.000001000.00000 100 D41 -0.00554 -0.00118 0.000001000.00000 101 D42 0.01982 0.02085 0.000001000.00000 102 D43 0.15785 0.20579 0.000001000.00000 103 D44 0.15326 0.16754 0.000001000.00000 104 D45 0.14824 0.11978 0.000001000.00000 105 D46 0.16725 0.24166 0.000001000.00000 106 D47 0.16265 0.20341 0.000001000.00000 107 D48 0.15763 0.15565 0.000001000.00000 108 D49 0.14949 0.17157 0.000001000.00000 109 D50 0.14489 0.13332 0.000001000.00000 110 D51 0.13988 0.08556 0.000001000.00000 111 D52 0.02130 0.01895 0.000001000.00000 112 D53 -0.00054 0.06312 0.000001000.00000 113 D54 0.00273 0.05379 0.000001000.00000 114 D55 0.02383 -0.03243 0.000001000.00000 115 D56 0.00199 0.01174 0.000001000.00000 116 D57 0.00526 0.00241 0.000001000.00000 117 D58 -0.02120 -0.04203 0.000001000.00000 118 D59 -0.04304 0.00214 0.000001000.00000 119 D60 -0.03977 -0.00719 0.000001000.00000 120 D61 0.07555 0.05106 0.000001000.00000 121 D62 0.05869 0.03339 0.000001000.00000 122 D63 0.05493 0.00873 0.000001000.00000 123 D64 0.02330 -0.00589 0.000001000.00000 124 D65 0.00643 -0.02356 0.000001000.00000 125 D66 0.00268 -0.04822 0.000001000.00000 126 D67 0.02021 0.00280 0.000001000.00000 127 D68 0.00334 -0.01487 0.000001000.00000 128 D69 -0.00042 -0.03953 0.000001000.00000 129 D70 0.01767 0.01530 0.000001000.00000 130 D71 0.06083 -0.00491 0.000001000.00000 131 D72 0.06205 -0.01257 0.000001000.00000 132 D73 0.05030 0.08225 0.000001000.00000 133 D74 0.00251 0.11010 0.000001000.00000 134 D75 -0.04519 0.14098 0.000001000.00000 135 D76 0.13726 0.14569 0.000001000.00000 136 D77 0.17016 0.26174 0.000001000.00000 RFO step: Lambda0=1.344978840D-03 Lambda=-2.28279735D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07361296 RMS(Int)= 0.01051333 Iteration 2 RMS(Cart)= 0.00683043 RMS(Int)= 0.00306487 Iteration 3 RMS(Cart)= 0.00006435 RMS(Int)= 0.00306406 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00306406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85963 -0.00097 0.00000 -0.01023 -0.00390 2.85573 R2 2.94223 0.00212 0.00000 -0.01201 -0.01905 2.92317 R3 2.05114 0.00033 0.00000 0.00575 0.00575 2.05689 R4 2.04951 -0.00100 0.00000 -0.00584 0.00058 2.05009 R5 2.48952 -0.00118 0.00000 -0.00672 -0.00349 2.48603 R6 7.23904 -0.00017 0.00000 -0.06703 -0.06902 7.17002 R7 2.03504 0.00038 0.00000 0.00132 0.00354 2.03858 R8 10.69531 -0.00003 0.00000 -0.09011 -0.09100 10.60431 R9 2.02837 -0.00009 0.00000 -0.00141 -0.00141 2.02696 R10 2.03083 0.00010 0.00000 0.00191 0.00191 2.03273 R11 2.48775 0.00001 0.00000 0.00051 0.00379 2.49153 R12 2.03152 0.00000 0.00000 -0.00066 -0.00066 2.03086 R13 2.02864 -0.00006 0.00000 -0.00005 -0.00005 2.02859 R14 2.86957 -0.00117 0.00000 -0.00456 -0.00118 2.86839 R15 2.03443 0.00004 0.00000 -0.00213 -0.00021 2.03422 R16 2.05125 -0.00084 0.00000 -0.00467 0.00128 2.05253 R17 2.04656 0.00033 0.00000 0.00350 0.00350 2.05006 R18 9.15210 -0.00081 0.00000 -0.16937 -0.17125 8.98085 R19 5.70804 0.00019 0.00000 -0.05098 -0.05390 5.65414 A1 1.96867 0.00007 0.00000 0.02816 0.03273 2.00140 A2 1.92431 -0.00011 0.00000 -0.02269 -0.02258 1.90172 A3 1.90888 -0.00027 0.00000 -0.01896 -0.02052 1.88837 A4 1.88429 0.00044 0.00000 0.03114 0.02782 1.91211 A5 1.90474 0.00015 0.00000 0.01318 0.01352 1.91826 A6 1.87021 -0.00029 0.00000 -0.03321 -0.03579 1.83443 A7 2.15220 0.00034 0.00000 0.00465 0.00340 2.15561 A8 0.43262 0.00031 0.00000 0.01070 0.01197 0.44460 A9 2.03880 -0.00024 0.00000 -0.00496 -0.00333 2.03547 A10 2.15883 0.00045 0.00000 0.01465 0.01471 2.17354 A11 2.09206 -0.00009 0.00000 0.00093 -0.00027 2.09179 A12 1.92124 -0.00039 0.00000 -0.00309 -0.00197 1.91927 A13 0.70906 -0.00033 0.00000 0.02283 0.02399 0.73305 A14 2.14164 -0.00016 0.00000 0.00750 0.00440 2.14604 A15 2.11604 0.00024 0.00000 0.00067 0.00174 2.11778 A16 2.77454 -0.00051 0.00000 0.02693 0.02397 2.79851 A17 1.42962 0.00058 0.00000 -0.02880 -0.02786 1.40176 A18 2.02540 -0.00008 0.00000 -0.00866 -0.00706 2.01834 A19 0.66172 -0.00012 0.00000 0.02373 0.02514 0.68686 A20 1.66538 -0.00003 0.00000 0.00012 -0.00175 1.66363 A21 2.40612 0.00019 0.00000 -0.03308 -0.03165 2.37448 A22 2.13227 -0.00007 0.00000 -0.00573 -0.00621 2.12606 A23 2.12203 0.00008 0.00000 0.00409 0.00541 2.12744 A24 2.02889 -0.00001 0.00000 0.00166 0.00078 2.02966 A25 2.21315 0.00014 0.00000 0.01539 0.01506 2.22821 A26 0.45691 0.00019 0.00000 0.04637 0.04963 0.50654 A27 1.85433 -0.00022 0.00000 -0.03092 -0.03088 1.82346 A28 2.17867 0.00014 0.00000 -0.02145 -0.02305 2.15562 A29 2.07897 0.00010 0.00000 0.00268 0.00185 2.08081 A30 2.02453 -0.00023 0.00000 0.01942 0.02176 2.04629 A31 1.94056 0.00021 0.00000 -0.01457 -0.01524 1.92533 A32 1.91146 0.00002 0.00000 0.01123 0.01537 1.92684 A33 1.89426 0.00055 0.00000 0.06648 0.06498 1.95924 A34 1.92471 -0.00022 0.00000 -0.04364 -0.04727 1.87744 A35 1.91364 -0.00076 0.00000 -0.01900 -0.02106 1.89258 A36 1.87787 0.00021 0.00000 0.00180 0.00199 1.87987 A37 0.90120 0.00024 0.00000 0.02546 0.02601 0.92721 A38 0.96385 0.00011 0.00000 0.05086 0.05216 1.01601 A39 0.54874 0.00039 0.00000 0.03319 0.03609 0.58483 A40 0.55504 0.00027 0.00000 0.03115 0.03744 0.59248 D1 2.16369 0.00004 0.00000 0.13313 0.13556 2.29925 D2 0.43202 -0.00043 0.00000 0.10421 0.10416 0.53617 D3 -0.96084 -0.00028 0.00000 0.09108 0.09108 -0.86976 D4 -2.01159 0.00057 0.00000 0.17605 0.17759 -1.83400 D5 2.53992 0.00010 0.00000 0.14713 0.14619 2.68611 D6 1.14706 0.00025 0.00000 0.13400 0.13311 1.28017 D7 0.04059 -0.00001 0.00000 0.11085 0.11096 0.15155 D8 -1.69108 -0.00048 0.00000 0.08194 0.07956 -1.61152 D9 -3.08394 -0.00033 0.00000 0.06880 0.06648 -3.01746 D10 -2.64670 0.00011 0.00000 0.12730 0.13076 -2.51593 D11 1.50502 0.00024 0.00000 0.18431 0.18955 1.69457 D12 -0.54049 -0.00034 0.00000 0.13792 0.13738 -0.40311 D13 1.50589 -0.00010 0.00000 0.11599 0.11701 1.62290 D14 -0.62558 0.00003 0.00000 0.17299 0.17580 -0.44978 D15 -2.67109 -0.00055 0.00000 0.12661 0.12362 -2.54746 D16 -0.52126 -0.00008 0.00000 0.13132 0.13688 -0.38438 D17 -2.65273 0.00005 0.00000 0.18833 0.19566 -2.45707 D18 1.58495 -0.00053 0.00000 0.14194 0.14349 1.72844 D19 2.46783 -0.00024 0.00000 0.12836 0.12501 2.59284 D20 0.30663 -0.00025 0.00000 0.09704 0.08887 0.39549 D21 -1.72950 -0.00069 0.00000 0.07151 0.06887 -1.66063 D22 -0.26597 -0.00048 0.00000 0.00402 -0.00260 -0.26858 D23 -3.10678 -0.00019 0.00000 -0.00523 -0.00981 -3.11659 D24 0.01851 -0.00031 0.00000 -0.04226 -0.04432 -0.02581 D25 0.25460 0.00003 0.00000 0.02021 0.01488 0.26949 D26 -2.58620 0.00033 0.00000 0.01096 0.00767 -2.57853 D27 0.53909 0.00020 0.00000 -0.02607 -0.02683 0.51225 D28 2.85806 -0.00016 0.00000 0.04724 0.04322 2.90128 D29 0.01725 0.00014 0.00000 0.03799 0.03601 0.05326 D30 -3.14064 0.00001 0.00000 0.00096 0.00150 -3.13914 D31 -0.36273 -0.00030 0.00000 0.18373 0.18530 -0.17743 D32 -2.02848 -0.00046 0.00000 0.23828 0.23411 -1.79437 D33 2.22595 -0.00024 0.00000 0.15807 0.15785 2.38380 D34 -2.06458 -0.00030 0.00000 0.19907 0.20250 -1.86208 D35 2.55286 -0.00046 0.00000 0.25362 0.25132 2.80418 D36 0.52410 -0.00024 0.00000 0.17342 0.17505 0.69916 D37 1.56997 -0.00018 0.00000 0.17385 0.17667 1.74665 D38 -0.09578 -0.00034 0.00000 0.22840 0.22549 0.12971 D39 -2.12453 -0.00012 0.00000 0.14820 0.14923 -1.97531 D40 0.68849 0.00023 0.00000 0.03524 0.03461 0.72311 D41 -2.43665 -0.00009 0.00000 -0.00532 -0.00819 -2.44484 D42 0.23363 -0.00002 0.00000 0.02331 0.02115 0.25478 D43 -1.69432 -0.00033 0.00000 0.22511 0.22015 -1.47417 D44 0.72239 -0.00025 0.00000 0.18192 0.18008 0.90247 D45 -3.11594 -0.00006 0.00000 0.13702 0.13539 -2.98055 D46 -0.92633 -0.00059 0.00000 0.25931 0.25855 -0.66778 D47 1.49038 -0.00051 0.00000 0.21613 0.21848 1.70886 D48 -2.34795 -0.00032 0.00000 0.17122 0.17379 -2.17416 D49 1.69209 -0.00025 0.00000 0.18649 0.18516 1.87725 D50 -2.17439 -0.00016 0.00000 0.14331 0.14508 -2.02930 D51 0.27047 0.00003 0.00000 0.09840 0.10040 0.37087 D52 0.28123 -0.00022 0.00000 0.02098 0.01481 0.29604 D53 0.84577 0.00008 0.00000 0.07456 0.07051 0.91628 D54 -2.24516 -0.00020 0.00000 0.05779 0.05356 -2.19160 D55 -0.61313 -0.00006 0.00000 -0.03524 -0.03743 -0.65056 D56 -0.04858 0.00025 0.00000 0.01834 0.01827 -0.03032 D57 -3.13952 -0.00003 0.00000 0.00156 0.00132 -3.13820 D58 2.52999 0.00003 0.00000 -0.04398 -0.04644 2.48355 D59 3.09454 0.00033 0.00000 0.00960 0.00926 3.10380 D60 0.00360 0.00005 0.00000 -0.00718 -0.00768 -0.00408 D61 0.40285 -0.00023 0.00000 0.05770 0.04928 0.45213 D62 2.52662 -0.00021 0.00000 0.03228 0.02810 2.55472 D63 -1.69190 -0.00055 0.00000 -0.00351 -0.00808 -1.69998 D64 -1.40927 -0.00031 0.00000 -0.02861 -0.03225 -1.44152 D65 0.71449 -0.00030 0.00000 -0.05403 -0.05343 0.66107 D66 2.77916 -0.00063 0.00000 -0.08982 -0.08961 2.68956 D67 1.68308 -0.00003 0.00000 -0.01270 -0.01610 1.66698 D68 -2.47633 -0.00002 0.00000 -0.03812 -0.03728 -2.51361 D69 -0.41166 -0.00035 0.00000 -0.07391 -0.07346 -0.48513 D70 0.21798 0.00006 0.00000 0.01697 0.01485 0.23284 D71 2.85742 0.00014 0.00000 -0.00036 -0.00351 2.85391 D72 -0.23791 -0.00013 0.00000 -0.01455 -0.01816 -0.25607 D73 0.31037 -0.00036 0.00000 0.09663 0.09077 0.40114 D74 -1.83056 -0.00049 0.00000 0.13611 0.13007 -1.70049 D75 2.36615 0.00042 0.00000 0.18307 0.17972 2.54587 D76 -1.91318 -0.00020 0.00000 0.15584 0.15385 -1.75933 D77 -2.24023 -0.00045 0.00000 0.31065 0.30548 -1.93475 Item Value Threshold Converged? Maximum Force 0.002119 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.340243 0.001800 NO RMS Displacement 0.077431 0.001200 NO Predicted change in Energy= 1.079328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440755 0.257359 -0.442896 2 6 0 1.873467 0.499624 -0.027767 3 6 0 2.854269 -0.340430 -0.278791 4 6 0 -2.757222 -0.365079 -0.266883 5 6 0 -1.735308 -0.518559 0.551944 6 6 0 -0.602933 0.484591 0.675992 7 1 0 0.206732 0.893980 -1.294184 8 1 0 2.079516 1.429947 0.477988 9 1 0 -1.670289 -1.411496 1.149613 10 1 0 -1.034599 1.477985 0.595006 11 1 0 -0.170080 0.392639 1.666481 12 1 0 0.364024 -0.757280 -0.819122 13 1 0 3.864316 -0.170111 0.039497 14 1 0 2.676327 -1.273514 -0.783539 15 1 0 -2.861998 0.507999 -0.884706 16 1 0 -3.526979 -1.107655 -0.358632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511188 0.000000 3 C 2.491853 1.315552 0.000000 4 C 3.262738 4.716796 5.611557 0.000000 5 C 2.515354 3.794209 4.667555 1.318461 0.000000 6 C 1.546877 2.574501 3.680287 2.500382 1.517884 7 H 1.088460 2.130102 3.092610 3.380178 3.029023 8 H 2.215520 1.078770 2.075377 5.212579 4.284277 9 H 3.126925 4.194855 4.864067 2.069510 1.076462 10 H 2.178035 3.130796 4.381032 2.665927 2.116374 11 H 2.200202 2.656690 3.669899 3.317429 2.126597 12 H 1.084862 2.117657 2.582062 3.193894 2.518731 13 H 3.483706 2.101559 1.072619 6.631489 5.633810 14 H 2.730823 2.088012 1.075677 5.533140 4.670760 15 H 3.341585 4.812384 5.810565 1.074686 2.094568 16 H 4.196817 5.644257 6.427700 1.073482 2.094341 6 7 8 9 10 6 C 0.000000 7 H 2.169044 0.000000 8 H 2.851041 2.633471 0.000000 9 H 2.226816 3.848450 4.752463 0.000000 10 H 1.086153 2.334738 3.116683 3.010115 0.000000 11 H 1.084843 3.026362 2.747581 2.402640 1.753120 12 H 2.170856 1.725423 3.067470 2.905571 2.992042 13 H 4.559614 4.035953 2.436795 5.779727 5.198479 14 H 3.996838 3.325310 3.042422 4.759116 4.821007 15 H 2.745851 3.119897 5.208212 3.040244 2.543581 16 H 3.486508 4.338479 6.210647 2.411310 3.715766 11 12 13 14 15 11 H 0.000000 12 H 2.790305 0.000000 13 H 4.386356 3.651581 0.000000 14 H 4.108612 2.369496 1.818297 0.000000 15 H 3.710564 3.465898 6.823290 5.818683 0.000000 16 H 4.197706 3.933791 7.461149 6.220053 1.824635 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476674 -0.060350 -0.488658 2 6 0 1.895431 0.337948 -0.153732 3 6 0 2.828401 -0.522028 0.193667 4 6 0 -2.761759 -0.398773 -0.280140 5 6 0 -1.803834 -0.091650 0.572148 6 6 0 -0.613593 0.780539 0.216361 7 1 0 0.338993 -0.005024 -1.566957 8 1 0 2.135368 1.386487 -0.235828 9 1 0 -1.837187 -0.497195 1.568737 10 1 0 -0.969196 1.567874 -0.441952 11 1 0 -0.248194 1.249214 1.123947 12 1 0 0.351876 -1.109208 -0.241176 13 1 0 3.827045 -0.227258 0.451215 14 1 0 2.616199 -1.572975 0.280623 15 1 0 -2.768177 -0.019994 -1.285841 16 1 0 -3.574646 -1.046034 -0.010639 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8542986 1.4610340 1.4291238 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9660449324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997460 0.071167 0.001338 -0.002529 Ang= 8.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722672. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685103337 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008535842 -0.003739530 -0.009038120 2 6 0.000130185 0.004427755 0.000128934 3 6 0.000046120 -0.004993795 0.003472978 4 6 0.001095467 -0.001051280 0.002085922 5 6 -0.005490087 0.000341155 -0.003628777 6 6 -0.012013280 -0.000535725 0.004629188 7 1 -0.002052294 0.001470040 0.003078414 8 1 -0.000890692 -0.001436135 0.000192109 9 1 0.002092830 0.000563669 -0.000397116 10 1 0.004794303 0.000564035 0.000768241 11 1 0.004359173 0.000499916 -0.003228744 12 1 -0.000564386 -0.000284411 0.003017545 13 1 0.000378129 0.002976884 -0.001220618 14 1 0.000131433 0.000529079 -0.000178156 15 1 -0.000527007 0.000562341 0.000302650 16 1 -0.000025736 0.000106003 0.000015552 ------------------------------------------------------------------- Cartesian Forces: Max 0.012013280 RMS 0.003352500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003190960 RMS 0.000830984 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.00683 0.00898 0.01100 0.01507 Eigenvalues --- 0.01656 0.01779 0.02003 0.02312 0.02455 Eigenvalues --- 0.02676 0.02950 0.03657 0.04253 0.05743 Eigenvalues --- 0.06060 0.06668 0.06849 0.07723 0.08966 Eigenvalues --- 0.09641 0.10793 0.11242 0.13176 0.14107 Eigenvalues --- 0.15070 0.15721 0.15938 0.23480 0.25944 Eigenvalues --- 0.29279 0.30598 0.32368 0.33395 0.33712 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.43680 0.567001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 D47 D43 D34 D35 1 0.26934 0.23048 0.21659 0.21084 0.20499 D37 D49 D38 D31 D32 1 0.20456 0.20212 0.19870 0.19350 0.18764 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02596 0.00336 -0.00181 0.00044 2 R2 -0.23202 -0.00475 -0.00124 0.00683 3 R3 -0.00176 0.00117 0.00056 0.00898 4 R4 -0.05070 0.00265 -0.00062 0.01100 5 R5 0.00230 0.00006 -0.00036 0.01507 6 R6 -0.13938 -0.03998 0.00083 0.01656 7 R7 -0.00855 0.00073 0.00051 0.01779 8 R8 -0.04142 -0.08536 0.00056 0.02003 9 R9 -0.00243 0.00004 0.00034 0.02312 10 R10 -0.00236 0.00042 0.00264 0.02455 11 R11 0.00992 0.00068 -0.00103 0.02676 12 R12 -0.00234 0.00019 -0.00009 0.02950 13 R13 -0.00245 0.00002 0.00102 0.03657 14 R14 -0.04213 0.00998 0.00035 0.04253 15 R15 -0.01641 0.00010 -0.00229 0.05743 16 R16 -0.06012 0.00020 -0.00217 0.06060 17 R17 -0.00168 -0.00051 -0.00011 0.06668 18 R18 -0.26563 -0.14893 -0.00095 0.06849 19 R19 -0.34372 -0.04888 -0.00042 0.07723 20 A1 0.04310 0.02408 0.00617 0.08966 21 A2 -0.01905 -0.01386 -0.00004 0.09641 22 A3 -0.01261 -0.00794 -0.00006 0.10793 23 A4 -0.05171 -0.00290 -0.00026 0.11242 24 A5 0.00512 -0.00098 -0.00158 0.13176 25 A6 0.03516 -0.00060 0.00086 0.14107 26 A7 0.03627 -0.00319 0.00040 0.15070 27 A8 0.00123 0.01762 0.00221 0.15721 28 A9 -0.02335 0.00631 0.00160 0.15938 29 A10 0.03185 0.00873 -0.00078 0.23480 30 A11 -0.01332 -0.00380 0.00051 0.25944 31 A12 -0.01507 -0.00143 0.00080 0.29279 32 A13 -0.00215 0.03096 0.00198 0.30598 33 A14 -0.01731 0.00553 0.00083 0.32368 34 A15 -0.00331 -0.00155 0.00019 0.33395 35 A16 -0.02888 0.03051 -0.00003 0.33712 36 A17 -0.00076 -0.03438 -0.00171 0.33740 37 A18 0.01961 -0.00435 0.00051 0.34986 38 A19 -0.01773 0.03165 -0.00010 0.34989 39 A20 0.00503 -0.00119 0.00041 0.35180 40 A21 -0.02965 -0.03461 0.00022 0.35186 41 A22 -0.00815 -0.00252 -0.00228 0.43680 42 A23 -0.00394 0.00437 0.00171 0.56700 43 A24 0.01183 -0.00191 0.000001000.00000 44 A25 0.05164 0.00998 0.000001000.00000 45 A26 -0.02277 0.03980 0.000001000.00000 46 A27 -0.02718 -0.02870 0.000001000.00000 47 A28 0.03332 -0.00182 0.000001000.00000 48 A29 -0.01328 -0.00474 0.000001000.00000 49 A30 -0.02008 0.00638 0.000001000.00000 50 A31 0.06836 -0.00772 0.000001000.00000 51 A32 -0.03371 0.00678 0.000001000.00000 52 A33 -0.05201 0.00369 0.000001000.00000 53 A34 -0.02477 -0.00827 0.000001000.00000 54 A35 0.05385 0.00373 0.000001000.00000 55 A36 -0.01135 0.00144 0.000001000.00000 56 A37 0.03517 0.03044 0.000001000.00000 57 A38 0.04605 0.05457 0.000001000.00000 58 A39 0.03581 0.02787 0.000001000.00000 59 A40 0.00102 0.03425 0.000001000.00000 60 D1 0.05285 0.10911 0.000001000.00000 61 D2 0.05087 0.07758 0.000001000.00000 62 D3 0.03553 0.07997 0.000001000.00000 63 D4 0.00101 0.11171 0.000001000.00000 64 D5 -0.00097 0.08018 0.000001000.00000 65 D6 -0.01632 0.08256 0.000001000.00000 66 D7 0.02602 0.09980 0.000001000.00000 67 D8 0.02404 0.06827 0.000001000.00000 68 D9 0.00869 0.07066 0.000001000.00000 69 D10 0.07856 0.11244 0.000001000.00000 70 D11 0.08743 0.12326 0.000001000.00000 71 D12 0.15986 0.11429 0.000001000.00000 72 D13 0.11274 0.11559 0.000001000.00000 73 D14 0.12161 0.12641 0.000001000.00000 74 D15 0.19404 0.11744 0.000001000.00000 75 D16 0.09682 0.11850 0.000001000.00000 76 D17 0.10569 0.12932 0.000001000.00000 77 D18 0.17812 0.12035 0.000001000.00000 78 D19 0.12072 0.07165 0.000001000.00000 79 D20 0.07181 0.04751 0.000001000.00000 80 D21 0.11056 0.05173 0.000001000.00000 81 D22 -0.01186 -0.01386 0.000001000.00000 82 D23 0.01553 -0.02331 0.000001000.00000 83 D24 -0.00902 -0.03237 0.000001000.00000 84 D25 0.00253 0.00814 0.000001000.00000 85 D26 0.02992 -0.00131 0.000001000.00000 86 D27 0.00537 -0.01038 0.000001000.00000 87 D28 0.00611 0.01603 0.000001000.00000 88 D29 0.03350 0.00658 0.000001000.00000 89 D30 0.00895 -0.00248 0.000001000.00000 90 D31 0.15086 0.19350 0.000001000.00000 91 D32 0.18548 0.18764 0.000001000.00000 92 D33 0.15942 0.14840 0.000001000.00000 93 D34 0.12918 0.21084 0.000001000.00000 94 D35 0.16381 0.20499 0.000001000.00000 95 D36 0.13774 0.16574 0.000001000.00000 96 D37 0.12704 0.20456 0.000001000.00000 97 D38 0.16167 0.19870 0.000001000.00000 98 D39 0.13560 0.15945 0.000001000.00000 99 D40 0.01550 0.03634 0.000001000.00000 100 D41 -0.00032 0.00832 0.000001000.00000 101 D42 0.01568 0.01809 0.000001000.00000 102 D43 0.15037 0.21659 0.000001000.00000 103 D44 0.14631 0.17774 0.000001000.00000 104 D45 0.13958 0.12815 0.000001000.00000 105 D46 0.17226 0.26934 0.000001000.00000 106 D47 0.16820 0.23048 0.000001000.00000 107 D48 0.16147 0.18089 0.000001000.00000 108 D49 0.15327 0.20212 0.000001000.00000 109 D50 0.14921 0.16327 0.000001000.00000 110 D51 0.14248 0.11368 0.000001000.00000 111 D52 0.01319 0.00814 0.000001000.00000 112 D53 0.00077 0.05832 0.000001000.00000 113 D54 0.00287 0.06451 0.000001000.00000 114 D55 0.01499 -0.04604 0.000001000.00000 115 D56 0.00257 0.00414 0.000001000.00000 116 D57 0.00467 0.01033 0.000001000.00000 117 D58 -0.02771 -0.05438 0.000001000.00000 118 D59 -0.04013 -0.00419 0.000001000.00000 119 D60 -0.03804 0.00199 0.000001000.00000 120 D61 0.06816 0.03865 0.000001000.00000 121 D62 0.05191 0.03729 0.000001000.00000 122 D63 0.05336 0.03655 0.000001000.00000 123 D64 0.01971 0.01123 0.000001000.00000 124 D65 0.00346 0.00987 0.000001000.00000 125 D66 0.00491 0.00913 0.000001000.00000 126 D67 0.01775 0.00496 0.000001000.00000 127 D68 0.00150 0.00360 0.000001000.00000 128 D69 0.00295 0.00287 0.000001000.00000 129 D70 0.01432 0.01231 0.000001000.00000 130 D71 0.04891 -0.02119 0.000001000.00000 131 D72 0.04986 -0.01524 0.000001000.00000 132 D73 0.04649 0.05372 0.000001000.00000 133 D74 -0.00168 0.06425 0.000001000.00000 134 D75 -0.04600 0.06341 0.000001000.00000 135 D76 0.13503 0.16011 0.000001000.00000 136 D77 0.17324 0.18464 0.000001000.00000 RFO step: Lambda0=2.042083615D-03 Lambda=-1.38323740D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07241385 RMS(Int)= 0.01417395 Iteration 2 RMS(Cart)= 0.01025242 RMS(Int)= 0.00312956 Iteration 3 RMS(Cart)= 0.00011143 RMS(Int)= 0.00312765 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00312765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85573 -0.00066 0.00000 0.00464 0.00920 2.86493 R2 2.92317 0.00187 0.00000 0.01434 0.00880 2.93198 R3 2.05689 -0.00111 0.00000 -0.00204 -0.00204 2.05485 R4 2.05009 0.00042 0.00000 0.00264 0.00510 2.05520 R5 2.48603 -0.00002 0.00000 0.00115 0.00566 2.49169 R6 7.17002 0.00148 0.00000 -0.02914 -0.03083 7.13919 R7 2.03858 -0.00075 0.00000 -0.00226 0.00094 2.03952 R8 10.60431 0.00087 0.00000 -0.08911 -0.09007 10.51423 R9 2.02696 0.00047 0.00000 0.00128 0.00128 2.02824 R10 2.03273 -0.00040 0.00000 -0.00074 -0.00074 2.03199 R11 2.49153 -0.00256 0.00000 -0.00293 0.00140 2.49293 R12 2.03086 0.00033 0.00000 0.00106 0.00106 2.03192 R13 2.02859 -0.00006 0.00000 -0.00008 -0.00008 2.02850 R14 2.86839 0.00176 0.00000 0.01738 0.02049 2.88887 R15 2.03422 -0.00008 0.00000 -0.00054 0.00276 2.03698 R16 2.05253 -0.00075 0.00000 -0.00333 -0.00082 2.05171 R17 2.05006 -0.00125 0.00000 -0.00373 -0.00373 2.04633 R18 8.98085 -0.00088 0.00000 -0.18247 -0.18458 8.79627 R19 5.65414 -0.00038 0.00000 -0.04581 -0.04768 5.60646 A1 2.00140 -0.00061 0.00000 0.01709 0.02115 2.02255 A2 1.90172 0.00097 0.00000 -0.00711 -0.00680 1.89493 A3 1.88837 0.00156 0.00000 -0.00031 -0.00258 1.88579 A4 1.91211 -0.00143 0.00000 -0.02208 -0.02302 1.88909 A5 1.91826 -0.00119 0.00000 -0.01397 -0.01502 1.90324 A6 1.83443 0.00088 0.00000 0.02780 0.02752 1.86195 A7 2.15561 -0.00022 0.00000 -0.00649 -0.00871 2.14690 A8 0.44460 0.00034 0.00000 0.02640 0.02716 0.47176 A9 2.03547 0.00021 0.00000 0.01283 0.01606 2.05153 A10 2.17354 -0.00002 0.00000 0.00868 0.00895 2.18249 A11 2.09179 0.00001 0.00000 -0.00681 -0.00808 2.08371 A12 1.91927 -0.00010 0.00000 -0.00598 -0.00440 1.91487 A13 0.73305 0.00005 0.00000 0.03956 0.03981 0.77286 A14 2.14604 -0.00053 0.00000 0.00481 0.00084 2.14688 A15 2.11778 0.00021 0.00000 -0.00275 -0.00149 2.11630 A16 2.79851 -0.00054 0.00000 0.03970 0.03461 2.83312 A17 1.40176 0.00027 0.00000 -0.04196 -0.03999 1.36177 A18 2.01834 0.00033 0.00000 -0.00151 0.00122 2.01956 A19 0.68686 -0.00060 0.00000 0.03829 0.04048 0.72734 A20 1.66363 0.00070 0.00000 0.00234 -0.00051 1.66312 A21 2.37448 -0.00018 0.00000 -0.04339 -0.04150 2.33297 A22 2.12606 0.00011 0.00000 -0.00208 -0.00265 2.12341 A23 2.12744 0.00013 0.00000 0.00581 0.00769 2.13512 A24 2.02966 -0.00023 0.00000 -0.00377 -0.00509 2.02457 A25 2.22821 0.00094 0.00000 0.01307 0.01113 2.23934 A26 0.50654 -0.00005 0.00000 0.04034 0.04298 0.54953 A27 1.82346 -0.00096 0.00000 -0.03930 -0.03955 1.78391 A28 2.15562 0.00096 0.00000 0.01464 0.01533 2.17095 A29 2.08081 0.00005 0.00000 -0.00803 -0.00936 2.07146 A30 2.04629 -0.00101 0.00000 -0.00727 -0.00680 2.03949 A31 1.92533 -0.00025 0.00000 -0.00531 -0.00537 1.91996 A32 1.92684 -0.00049 0.00000 -0.00035 0.00253 1.92936 A33 1.95924 -0.00243 0.00000 -0.04035 -0.04245 1.91679 A34 1.87744 0.00114 0.00000 0.02308 0.02274 1.90018 A35 1.89258 0.00194 0.00000 0.02358 0.02215 1.91474 A36 1.87987 0.00028 0.00000 0.00254 0.00248 1.88235 A37 0.92721 0.00013 0.00000 0.04282 0.04339 0.97060 A38 1.01601 0.00088 0.00000 0.07213 0.07401 1.09002 A39 0.58483 0.00013 0.00000 0.02388 0.02274 0.60757 A40 0.59248 0.00067 0.00000 0.03523 0.03698 0.62946 D1 2.29925 0.00011 0.00000 0.11580 0.11589 2.41514 D2 0.53617 -0.00036 0.00000 0.07544 0.07245 0.60862 D3 -0.86976 0.00006 0.00000 0.09600 0.09379 -0.77598 D4 -1.83400 -0.00146 0.00000 0.09352 0.09532 -1.73869 D5 2.68611 -0.00193 0.00000 0.05316 0.05188 2.73799 D6 1.28017 -0.00151 0.00000 0.07372 0.07321 1.35339 D7 0.15155 0.00089 0.00000 0.12237 0.12281 0.27436 D8 -1.61152 0.00042 0.00000 0.08201 0.07937 -1.53215 D9 -3.01746 0.00083 0.00000 0.10257 0.10071 -2.91675 D10 -2.51593 -0.00028 0.00000 0.12302 0.12667 -2.38926 D11 1.69457 -0.00123 0.00000 0.09802 0.10027 1.79483 D12 -0.40311 0.00037 0.00000 0.12200 0.12298 -0.28013 D13 1.62290 0.00000 0.00000 0.13721 0.13856 1.76147 D14 -0.44978 -0.00095 0.00000 0.11221 0.11216 -0.33763 D15 -2.54746 0.00065 0.00000 0.13619 0.13487 -2.41259 D16 -0.38438 0.00041 0.00000 0.12410 0.12667 -0.25771 D17 -2.45707 -0.00054 0.00000 0.09910 0.10027 -2.35680 D18 1.72844 0.00106 0.00000 0.12308 0.12298 1.85142 D19 2.59284 -0.00124 0.00000 0.04353 0.04317 2.63601 D20 0.39549 -0.00074 0.00000 0.03160 0.02844 0.42393 D21 -1.66063 0.00104 0.00000 0.04910 0.04802 -1.61260 D22 -0.26858 -0.00091 0.00000 -0.02362 -0.03196 -0.30053 D23 -3.11659 -0.00061 0.00000 -0.04098 -0.04621 3.12039 D24 -0.02581 -0.00016 0.00000 -0.02759 -0.02921 -0.05502 D25 0.26949 -0.00054 0.00000 0.00832 0.00013 0.26962 D26 -2.57853 -0.00024 0.00000 -0.00904 -0.01412 -2.59264 D27 0.51225 0.00021 0.00000 0.00435 0.00288 0.51514 D28 2.90128 -0.00086 0.00000 -0.00350 -0.00982 2.89145 D29 0.05326 -0.00056 0.00000 -0.02086 -0.02407 0.02919 D30 -3.13914 -0.00011 0.00000 -0.00747 -0.00707 3.13697 D31 -0.17743 -0.00052 0.00000 0.23548 0.23656 0.05912 D32 -1.79437 -0.00090 0.00000 0.19894 0.19431 -1.60006 D33 2.38380 -0.00059 0.00000 0.16954 0.16806 2.55186 D34 -1.86208 -0.00021 0.00000 0.25655 0.26098 -1.60110 D35 2.80418 -0.00060 0.00000 0.22001 0.21873 3.02290 D36 0.69916 -0.00028 0.00000 0.19060 0.19248 0.89163 D37 1.74665 0.00005 0.00000 0.26809 0.27150 2.01815 D38 0.12971 -0.00033 0.00000 0.23155 0.22925 0.35897 D39 -1.97531 -0.00002 0.00000 0.20214 0.20300 -1.77230 D40 0.72311 0.00037 0.00000 0.04724 0.04324 0.76635 D41 -2.44484 0.00031 0.00000 0.02819 0.02194 -2.42290 D42 0.25478 0.00005 0.00000 0.02204 0.01728 0.27206 D43 -1.47417 -0.00029 0.00000 0.26235 0.25373 -1.22044 D44 0.90247 -0.00057 0.00000 0.21092 0.20777 1.11024 D45 -2.98055 -0.00010 0.00000 0.15238 0.14962 -2.83093 D46 -0.66778 -0.00049 0.00000 0.31511 0.31303 -0.35475 D47 1.70886 -0.00077 0.00000 0.26368 0.26707 1.97593 D48 -2.17416 -0.00030 0.00000 0.20514 0.20892 -1.96524 D49 1.87725 0.00031 0.00000 0.26082 0.25794 2.13519 D50 -2.02930 0.00003 0.00000 0.20939 0.21198 -1.81732 D51 0.37087 0.00051 0.00000 0.15085 0.15383 0.52470 D52 0.29604 0.00018 0.00000 0.01010 -0.00007 0.29597 D53 0.91628 0.00055 0.00000 0.06776 0.06176 0.97804 D54 -2.19160 0.00047 0.00000 0.09152 0.08455 -2.10705 D55 -0.65056 -0.00023 0.00000 -0.06219 -0.06578 -0.71634 D56 -0.03032 0.00014 0.00000 -0.00453 -0.00395 -0.03426 D57 -3.13820 0.00006 0.00000 0.01923 0.01884 -3.11936 D58 2.48355 -0.00017 0.00000 -0.06848 -0.07231 2.41124 D59 3.10380 0.00020 0.00000 -0.01083 -0.01048 3.09332 D60 -0.00408 0.00012 0.00000 0.01294 0.01230 0.00822 D61 0.45213 -0.00022 0.00000 0.04633 0.03985 0.49198 D62 2.55472 -0.00025 0.00000 0.05701 0.05391 2.60863 D63 -1.69998 0.00169 0.00000 0.08437 0.08160 -1.61838 D64 -1.44152 -0.00054 0.00000 0.04012 0.03623 -1.40529 D65 0.66107 -0.00058 0.00000 0.05080 0.05029 0.71136 D66 2.68956 0.00136 0.00000 0.07816 0.07798 2.76753 D67 1.66698 -0.00045 0.00000 0.01677 0.01377 1.68075 D68 -2.51361 -0.00048 0.00000 0.02745 0.02783 -2.48579 D69 -0.48513 0.00145 0.00000 0.05480 0.05552 -0.42961 D70 0.23284 -0.00019 0.00000 0.01499 0.01076 0.24360 D71 2.85391 0.00015 0.00000 -0.03430 -0.03978 2.81412 D72 -0.25607 0.00004 0.00000 -0.01244 -0.01914 -0.27521 D73 0.40114 -0.00007 0.00000 0.04233 0.04217 0.44331 D74 -1.70049 -0.00019 0.00000 0.03476 0.03292 -1.66758 D75 2.54587 -0.00319 0.00000 -0.00604 -0.00681 2.53906 D76 -1.75933 -0.00029 0.00000 0.20071 0.19633 -1.56299 D77 -1.93475 -0.00145 0.00000 0.13444 0.13246 -1.80230 Item Value Threshold Converged? Maximum Force 0.003191 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.335496 0.001800 NO RMS Displacement 0.081111 0.001200 NO Predicted change in Energy= 1.666778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440476 0.314001 -0.411538 2 6 0 1.881046 0.452831 0.040031 3 6 0 2.833227 -0.380968 -0.329694 4 6 0 -2.730087 -0.451847 -0.291919 5 6 0 -1.738256 -0.487735 0.577145 6 6 0 -0.637444 0.568503 0.675006 7 1 0 0.266544 1.005979 -1.232095 8 1 0 2.131382 1.303308 0.655525 9 1 0 -1.657709 -1.337413 1.235534 10 1 0 -1.081391 1.551196 0.548480 11 1 0 -0.183847 0.533204 1.657663 12 1 0 0.308711 -0.687527 -0.814492 13 1 0 3.856645 -0.271809 -0.025278 14 1 0 2.616882 -1.240055 -0.939119 15 1 0 -2.844310 0.362517 -0.984680 16 1 0 -3.461868 -1.234185 -0.360569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516058 0.000000 3 C 2.492978 1.318547 0.000000 4 C 3.263939 4.710752 5.563893 0.000000 5 C 2.523320 3.777897 4.661782 1.319200 0.000000 6 C 1.551535 2.599879 3.735837 2.520954 1.528725 7 H 1.087382 2.128590 3.053819 3.462511 3.086058 8 H 2.230811 1.079265 2.073651 5.254722 4.264748 9 H 3.137259 4.142100 4.851106 2.065753 1.077922 10 H 2.183658 3.200150 4.452940 2.727022 2.142320 11 H 2.172423 2.624305 3.726665 3.354778 2.150819 12 H 1.087563 2.121995 2.588858 3.092397 2.483273 13 H 3.487490 2.105317 1.073299 6.594585 5.631381 14 H 2.725835 2.089510 1.075283 5.443364 4.672501 15 H 3.334766 4.836029 5.763350 1.075245 2.094178 16 H 4.198543 5.617227 6.352728 1.073438 2.099365 6 7 8 9 10 6 C 0.000000 7 H 2.155369 0.000000 8 H 2.864737 2.670044 0.000000 9 H 2.233303 3.909403 4.654786 0.000000 10 H 1.085718 2.298834 3.224099 3.024606 0.000000 11 H 1.082871 2.962612 2.637731 2.418609 1.752763 12 H 2.165970 1.744745 3.073517 2.914064 2.966809 13 H 4.625296 3.997246 2.433315 5.756150 5.294974 14 H 4.057945 3.264137 3.040937 4.796949 4.866338 15 H 2.768979 3.186326 5.322863 3.037620 2.621339 16 H 3.507060 4.436096 6.225413 2.411056 3.775101 11 12 13 14 15 11 H 0.000000 12 H 2.800776 0.000000 13 H 4.450384 3.658349 0.000000 14 H 4.210914 2.376651 1.819235 0.000000 15 H 3.753554 3.327627 6.798943 5.691654 0.000000 16 H 4.235841 3.836945 7.389129 6.106222 1.822183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481722 -0.029071 -0.497371 2 6 0 1.898310 0.330949 -0.094758 3 6 0 2.811059 -0.571882 0.205824 4 6 0 -2.735732 -0.505633 -0.225020 5 6 0 -1.803491 -0.020882 0.572620 6 6 0 -0.640035 0.855320 0.108249 7 1 0 0.406467 0.020544 -1.581011 8 1 0 2.169152 1.375648 -0.102577 9 1 0 -1.822300 -0.292715 1.615534 10 1 0 -1.006198 1.563810 -0.628466 11 1 0 -0.250599 1.419529 0.946473 12 1 0 0.305534 -1.065623 -0.219325 13 1 0 3.819167 -0.317792 0.472518 14 1 0 2.573096 -1.620295 0.226739 15 1 0 -2.750815 -0.282146 -1.276676 16 1 0 -3.514503 -1.153771 0.129526 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0827652 1.4768821 1.4259508 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4766941709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999437 0.033541 0.000972 -0.000516 Ang= 3.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722642. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683605199 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005827068 -0.003069083 -0.008547167 2 6 0.001908247 0.001829284 -0.000854775 3 6 -0.002283682 -0.002581153 0.003283762 4 6 0.002963469 0.002940614 0.001194401 5 6 -0.001596670 0.000464378 -0.000695442 6 6 -0.008042143 -0.005036140 0.003306137 7 1 -0.000116472 -0.000928444 -0.000019398 8 1 -0.002439106 -0.001002205 -0.000795217 9 1 0.001916503 0.002062218 0.000127221 10 1 0.002722182 -0.000740932 0.000340603 11 1 -0.000894750 -0.000499878 0.000579096 12 1 0.000411168 0.003482805 0.000916680 13 1 -0.000454856 0.002305422 0.000212748 14 1 0.000304762 0.000447745 -0.000566314 15 1 -0.000872172 0.000668979 0.000649890 16 1 0.000646450 -0.000343610 0.000867775 ------------------------------------------------------------------- Cartesian Forces: Max 0.008547167 RMS 0.002573851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004861089 RMS 0.000902536 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00001 0.00715 0.00907 0.01123 0.01530 Eigenvalues --- 0.01700 0.01809 0.02160 0.02460 0.02512 Eigenvalues --- 0.02764 0.02974 0.03782 0.04363 0.05621 Eigenvalues --- 0.05929 0.06642 0.06840 0.07706 0.08934 Eigenvalues --- 0.09150 0.10194 0.10964 0.12962 0.13825 Eigenvalues --- 0.14934 0.15656 0.15863 0.23609 0.25561 Eigenvalues --- 0.29306 0.30702 0.32172 0.33210 0.33712 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.44419 0.566081000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 D47 D48 D37 D49 1 0.30287 0.27170 0.24272 0.20479 0.20289 D34 R18 D38 D43 D35 1 0.19994 -0.19518 0.18925 0.18555 0.18440 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02905 0.00194 -0.00159 -0.00001 2 R2 -0.20439 0.00420 -0.00005 0.00715 3 R3 -0.00185 -0.00018 0.00091 0.00907 4 R4 -0.04813 -0.00254 -0.00077 0.01123 5 R5 0.00261 -0.00016 -0.00036 0.01530 6 R6 -0.15112 -0.05465 0.00038 0.01700 7 R7 -0.00616 -0.00063 0.00084 0.01809 8 R8 -0.07811 -0.10687 0.00097 0.02160 9 R9 -0.00232 -0.00032 -0.00059 0.02460 10 R10 -0.00226 0.00006 0.00005 0.02512 11 R11 0.00928 -0.00118 -0.00053 0.02764 12 R12 -0.00226 0.00051 -0.00079 0.02974 13 R13 -0.00232 -0.00055 0.00056 0.03782 14 R14 -0.04919 -0.00226 -0.00129 0.04363 15 R15 -0.01374 -0.00016 0.00123 0.05621 16 R16 -0.05656 -0.00084 -0.00162 0.05929 17 R17 -0.00169 0.00002 -0.00002 0.06642 18 R18 -0.27995 -0.19518 -0.00232 0.06840 19 R19 -0.33144 -0.05871 0.00108 0.07706 20 A1 0.04010 0.01903 -0.00073 0.08934 21 A2 -0.01381 -0.01074 0.00049 0.09150 22 A3 -0.01176 -0.00366 -0.00026 0.10194 23 A4 -0.05051 0.00252 -0.00118 0.10964 24 A5 0.00272 -0.00357 0.00004 0.12962 25 A6 0.03412 -0.00548 0.00082 0.13825 26 A7 0.02744 -0.01014 0.00166 0.14934 27 A8 0.01202 0.02950 0.00452 0.15656 28 A9 -0.01837 0.00856 0.00123 0.15863 29 A10 0.02363 0.00569 0.00030 0.23609 30 A11 -0.00994 0.00046 0.00668 0.25561 31 A12 -0.01345 -0.00818 0.00125 0.29306 32 A13 0.00312 0.03084 0.00093 0.30702 33 A14 -0.02609 0.00534 -0.00116 0.32172 34 A15 0.00176 -0.00311 -0.00048 0.33210 35 A16 -0.03875 0.01603 -0.00052 0.33712 36 A17 0.00147 -0.03054 -0.00010 0.33740 37 A18 0.02378 -0.00216 0.00022 0.34986 38 A19 -0.01195 0.03051 0.00007 0.34989 39 A20 0.00245 0.00304 0.00005 0.35180 40 A21 -0.02902 -0.03415 -0.00027 0.35186 41 A22 -0.00570 0.00110 -0.00377 0.44419 42 A23 -0.00627 -0.00269 0.00033 0.56608 43 A24 0.01151 0.00160 0.000001000.00000 44 A25 0.04370 0.00821 0.000001000.00000 45 A26 -0.01142 0.03878 0.000001000.00000 46 A27 -0.02714 -0.03424 0.000001000.00000 47 A28 0.02442 0.00162 0.000001000.00000 48 A29 -0.00867 0.00162 0.000001000.00000 49 A30 -0.01567 -0.00343 0.000001000.00000 50 A31 0.06442 0.00114 0.000001000.00000 51 A32 -0.03376 0.00225 0.000001000.00000 52 A33 -0.05237 0.00707 0.000001000.00000 53 A34 -0.02268 -0.00027 0.000001000.00000 54 A35 0.05140 -0.00628 0.000001000.00000 55 A36 -0.00762 -0.00415 0.000001000.00000 56 A37 0.03671 0.03980 0.000001000.00000 57 A38 0.04886 0.06232 0.000001000.00000 58 A39 0.04412 0.03278 0.000001000.00000 59 A40 0.01143 0.03696 0.000001000.00000 60 D1 0.04455 0.08966 0.000001000.00000 61 D2 0.04101 0.05241 0.000001000.00000 62 D3 0.02373 0.06321 0.000001000.00000 63 D4 -0.00454 0.09789 0.000001000.00000 64 D5 -0.00808 0.06063 0.000001000.00000 65 D6 -0.02535 0.07143 0.000001000.00000 66 D7 0.02222 0.08394 0.000001000.00000 67 D8 0.01868 0.04668 0.000001000.00000 68 D9 0.00141 0.05748 0.000001000.00000 69 D10 0.09519 0.11846 0.000001000.00000 70 D11 0.10341 0.11662 0.000001000.00000 71 D12 0.16652 0.11592 0.000001000.00000 72 D13 0.12486 0.11735 0.000001000.00000 73 D14 0.13308 0.11550 0.000001000.00000 74 D15 0.19619 0.11480 0.000001000.00000 75 D16 0.11038 0.12437 0.000001000.00000 76 D17 0.11859 0.12252 0.000001000.00000 77 D18 0.18170 0.12182 0.000001000.00000 78 D19 0.11042 0.05555 0.000001000.00000 79 D20 0.06645 0.03662 0.000001000.00000 80 D21 0.10604 0.03842 0.000001000.00000 81 D22 -0.03141 -0.04007 0.000001000.00000 82 D23 0.00733 -0.02487 0.000001000.00000 83 D24 -0.01263 -0.02217 0.000001000.00000 84 D25 -0.00623 -0.00618 0.000001000.00000 85 D26 0.03252 0.00903 0.000001000.00000 86 D27 0.01255 0.01172 0.000001000.00000 87 D28 -0.01002 -0.01336 0.000001000.00000 88 D29 0.02872 0.00184 0.000001000.00000 89 D30 0.00875 0.00454 0.000001000.00000 90 D31 0.15633 0.18174 0.000001000.00000 91 D32 0.18294 0.16620 0.000001000.00000 92 D33 0.15785 0.14177 0.000001000.00000 93 D34 0.13289 0.19994 0.000001000.00000 94 D35 0.15951 0.18440 0.000001000.00000 95 D36 0.13442 0.15997 0.000001000.00000 96 D37 0.13673 0.20479 0.000001000.00000 97 D38 0.16334 0.18925 0.000001000.00000 98 D39 0.13826 0.16482 0.000001000.00000 99 D40 0.02135 0.03851 0.000001000.00000 100 D41 0.00244 0.01273 0.000001000.00000 101 D42 0.00950 0.01003 0.000001000.00000 102 D43 0.13839 0.18555 0.000001000.00000 103 D44 0.13595 0.15438 0.000001000.00000 104 D45 0.12878 0.12539 0.000001000.00000 105 D46 0.17412 0.30287 0.000001000.00000 106 D47 0.17168 0.27170 0.000001000.00000 107 D48 0.16450 0.24272 0.000001000.00000 108 D49 0.15438 0.20289 0.000001000.00000 109 D50 0.15194 0.17172 0.000001000.00000 110 D51 0.14477 0.14274 0.000001000.00000 111 D52 0.00285 -0.00674 0.000001000.00000 112 D53 0.00319 0.04446 0.000001000.00000 113 D54 0.00205 0.04880 0.000001000.00000 114 D55 0.00512 -0.05478 0.000001000.00000 115 D56 0.00546 -0.00357 0.000001000.00000 116 D57 0.00432 0.00076 0.000001000.00000 117 D58 -0.03571 -0.05382 0.000001000.00000 118 D59 -0.03538 -0.00261 0.000001000.00000 119 D60 -0.03652 0.00173 0.000001000.00000 120 D61 0.05999 0.03341 0.000001000.00000 121 D62 0.04403 0.03672 0.000001000.00000 122 D63 0.05113 0.02794 0.000001000.00000 123 D64 0.01437 0.01347 0.000001000.00000 124 D65 -0.00159 0.01678 0.000001000.00000 125 D66 0.00551 0.00800 0.000001000.00000 126 D67 0.01567 0.00935 0.000001000.00000 127 D68 -0.00029 0.01267 0.000001000.00000 128 D69 0.00681 0.00388 0.000001000.00000 129 D70 0.00904 0.00646 0.000001000.00000 130 D71 0.03556 -0.02381 0.000001000.00000 131 D72 0.03321 -0.01995 0.000001000.00000 132 D73 0.04275 0.04084 0.000001000.00000 133 D74 -0.00130 0.03820 0.000001000.00000 134 D75 -0.04573 0.04821 0.000001000.00000 135 D76 0.13056 0.15424 0.000001000.00000 136 D77 0.17264 0.15728 0.000001000.00000 RFO step: Lambda0=1.582444476D-03 Lambda=-8.84342966D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.05760375 RMS(Int)= 0.01186897 Iteration 2 RMS(Cart)= 0.00471471 RMS(Int)= 0.00162982 Iteration 3 RMS(Cart)= 0.00006508 RMS(Int)= 0.00162820 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00162820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86493 -0.00044 0.00000 -0.00464 -0.00198 2.86295 R2 2.93198 0.00486 0.00000 0.02249 0.01850 2.95048 R3 2.05485 -0.00056 0.00000 -0.00167 -0.00167 2.05319 R4 2.05520 -0.00223 0.00000 -0.01051 -0.00828 2.04691 R5 2.49169 -0.00201 0.00000 -0.00465 -0.00321 2.48848 R6 7.13919 0.00126 0.00000 -0.05797 -0.05890 7.08029 R7 2.03952 -0.00072 0.00000 -0.00499 -0.00317 2.03634 R8 10.51423 -0.00108 0.00000 -0.11423 -0.11472 10.39951 R9 2.02824 -0.00014 0.00000 -0.00069 -0.00069 2.02755 R10 2.03199 -0.00010 0.00000 -0.00029 -0.00029 2.03170 R11 2.49293 -0.00275 0.00000 -0.00710 -0.00550 2.48742 R12 2.03192 0.00018 0.00000 0.00080 0.00080 2.03272 R13 2.02850 -0.00025 0.00000 -0.00110 -0.00110 2.02740 R14 2.88887 -0.00354 0.00000 -0.01905 -0.01573 2.87314 R15 2.03698 -0.00055 0.00000 -0.00350 -0.00161 2.03537 R16 2.05171 -0.00074 0.00000 -0.00457 -0.00222 2.04949 R17 2.04633 0.00017 0.00000 0.00062 0.00062 2.04695 R18 8.79627 -0.00183 0.00000 -0.21330 -0.21450 8.58177 R19 5.60646 -0.00057 0.00000 -0.05287 -0.05428 5.55217 A1 2.02255 -0.00016 0.00000 0.00335 0.00493 2.02748 A2 1.89493 0.00014 0.00000 -0.00494 -0.00421 1.89071 A3 1.88579 0.00074 0.00000 0.00425 0.00330 1.88909 A4 1.88909 0.00077 0.00000 0.00945 0.00928 1.89837 A5 1.90324 -0.00080 0.00000 -0.00498 -0.00577 1.89747 A6 1.86195 -0.00076 0.00000 -0.00824 -0.00884 1.85311 A7 2.14690 -0.00009 0.00000 -0.01180 -0.01323 2.13367 A8 0.47176 0.00083 0.00000 0.03742 0.03756 0.50932 A9 2.05153 -0.00022 0.00000 0.00560 0.00770 2.05923 A10 2.18249 0.00039 0.00000 0.00004 0.00030 2.18279 A11 2.08371 0.00029 0.00000 0.00561 0.00485 2.08856 A12 1.91487 -0.00085 0.00000 -0.01588 -0.01541 1.89946 A13 0.77286 -0.00034 0.00000 0.02841 0.02803 0.80089 A14 2.14688 -0.00050 0.00000 0.00725 0.00699 2.15386 A15 2.11630 0.00018 0.00000 -0.00523 -0.00556 2.11073 A16 2.83312 -0.00108 0.00000 0.00700 0.00288 2.83600 A17 1.36177 0.00065 0.00000 -0.02626 -0.02500 1.33677 A18 2.01956 0.00032 0.00000 -0.00167 -0.00112 2.01843 A19 0.72734 -0.00013 0.00000 0.02430 0.02507 0.75241 A20 1.66312 0.00060 0.00000 0.01075 0.00971 1.67284 A21 2.33297 -0.00033 0.00000 -0.03242 -0.03136 2.30161 A22 2.12341 0.00059 0.00000 0.00479 0.00441 2.12782 A23 2.13512 -0.00071 0.00000 -0.01140 -0.01097 2.12415 A24 2.02457 0.00013 0.00000 0.00675 0.00664 2.03121 A25 2.23934 0.00019 0.00000 0.00704 0.00596 2.24531 A26 0.54953 0.00001 0.00000 0.02880 0.03039 0.57991 A27 1.78391 -0.00052 0.00000 -0.03540 -0.03511 1.74879 A28 2.17095 0.00013 0.00000 0.00434 0.00421 2.17515 A29 2.07146 0.00057 0.00000 0.01098 0.01073 2.08218 A30 2.03949 -0.00069 0.00000 -0.01548 -0.01505 2.02443 A31 1.91996 0.00122 0.00000 0.01056 0.01075 1.93071 A32 1.92936 -0.00083 0.00000 -0.00671 -0.00504 1.92433 A33 1.91679 0.00056 0.00000 0.00995 0.00878 1.92557 A34 1.90018 0.00008 0.00000 0.00954 0.00907 1.90926 A35 1.91474 -0.00140 0.00000 -0.01472 -0.01570 1.89904 A36 1.88235 0.00032 0.00000 -0.00919 -0.00849 1.87386 A37 0.97060 0.00082 0.00000 0.04468 0.04519 1.01579 A38 1.09002 0.00052 0.00000 0.06135 0.06203 1.15204 A39 0.60757 0.00101 0.00000 0.03299 0.03231 0.63988 A40 0.62946 0.00112 0.00000 0.03137 0.03287 0.66233 D1 2.41514 -0.00088 0.00000 0.05619 0.05476 2.46990 D2 0.60862 -0.00207 0.00000 0.02677 0.02394 0.63257 D3 -0.77598 -0.00127 0.00000 0.04258 0.04099 -0.73498 D4 -1.73869 0.00012 0.00000 0.06707 0.06713 -1.67155 D5 2.73799 -0.00107 0.00000 0.03766 0.03631 2.77430 D6 1.35339 -0.00027 0.00000 0.05347 0.05336 1.40675 D7 0.27436 -0.00030 0.00000 0.05705 0.05629 0.33065 D8 -1.53215 -0.00149 0.00000 0.02764 0.02547 -1.50669 D9 -2.91675 -0.00069 0.00000 0.04344 0.04252 -2.87423 D10 -2.38926 0.00046 0.00000 0.10678 0.10945 -2.27981 D11 1.79483 0.00010 0.00000 0.09236 0.09437 1.88921 D12 -0.28013 -0.00014 0.00000 0.10161 0.10250 -0.17763 D13 1.76147 -0.00022 0.00000 0.10355 0.10419 1.86566 D14 -0.33763 -0.00058 0.00000 0.08914 0.08912 -0.24851 D15 -2.41259 -0.00082 0.00000 0.09838 0.09724 -2.31535 D16 -0.25771 0.00069 0.00000 0.11084 0.11275 -0.14496 D17 -2.35680 0.00033 0.00000 0.09643 0.09767 -2.25913 D18 1.85142 0.00009 0.00000 0.10567 0.10580 1.95722 D19 2.63601 -0.00075 0.00000 0.03226 0.03055 2.66656 D20 0.42393 -0.00052 0.00000 0.02852 0.02601 0.44994 D21 -1.61260 -0.00060 0.00000 0.02439 0.02276 -1.58985 D22 -0.30053 -0.00126 0.00000 -0.04854 -0.05080 -0.35133 D23 3.12039 -0.00036 0.00000 -0.01654 -0.01817 3.10222 D24 -0.05502 -0.00032 0.00000 -0.00372 -0.00413 -0.05915 D25 0.26962 -0.00023 0.00000 -0.00602 -0.00876 0.26086 D26 -2.59264 0.00067 0.00000 0.02598 0.02387 -2.56878 D27 0.51514 0.00071 0.00000 0.03879 0.03791 0.55305 D28 2.89145 -0.00085 0.00000 -0.03468 -0.03687 2.85458 D29 0.02919 0.00005 0.00000 -0.00268 -0.00424 0.02495 D30 3.13697 0.00009 0.00000 0.01014 0.00980 -3.13642 D31 0.05912 -0.00118 0.00000 0.15395 0.15355 0.21267 D32 -1.60006 -0.00116 0.00000 0.13754 0.13467 -1.46539 D33 2.55186 -0.00066 0.00000 0.12820 0.12710 2.67896 D34 -1.60110 -0.00067 0.00000 0.16094 0.16263 -1.43847 D35 3.02290 -0.00065 0.00000 0.14454 0.14375 -3.11654 D36 0.89163 -0.00015 0.00000 0.13520 0.13618 1.02782 D37 2.01815 -0.00036 0.00000 0.18228 0.18357 2.20172 D38 0.35897 -0.00033 0.00000 0.16588 0.16468 0.52365 D39 -1.77230 0.00017 0.00000 0.15654 0.15712 -1.61518 D40 0.76635 0.00049 0.00000 0.04367 0.04045 0.80681 D41 -2.42290 0.00011 0.00000 0.03005 0.02651 -2.39639 D42 0.27206 -0.00013 0.00000 0.00881 0.00588 0.27795 D43 -1.22044 -0.00090 0.00000 0.14884 0.14613 -1.07432 D44 1.11024 -0.00062 0.00000 0.11878 0.11807 1.22831 D45 -2.83093 0.00010 0.00000 0.11152 0.11057 -2.72036 D46 -0.35475 -0.00084 0.00000 0.30020 0.29944 -0.05530 D47 1.97593 -0.00057 0.00000 0.27015 0.27139 2.24733 D48 -1.96524 0.00015 0.00000 0.26289 0.26389 -1.70135 D49 2.13519 -0.00014 0.00000 0.18961 0.18889 2.32408 D50 -1.81732 0.00014 0.00000 0.15956 0.16084 -1.65648 D51 0.52470 0.00086 0.00000 0.15230 0.15334 0.67804 D52 0.29597 -0.00026 0.00000 -0.00410 -0.00791 0.28806 D53 0.97804 -0.00017 0.00000 0.03532 0.03360 1.01164 D54 -2.10705 -0.00050 0.00000 0.03925 0.03667 -2.07038 D55 -0.71634 -0.00033 0.00000 -0.05294 -0.05463 -0.77097 D56 -0.03426 -0.00024 0.00000 -0.01351 -0.01313 -0.04739 D57 -3.11936 -0.00057 0.00000 -0.00959 -0.01006 -3.12942 D58 2.41124 -0.00011 0.00000 -0.04085 -0.04244 2.36880 D59 3.09332 -0.00003 0.00000 -0.00142 -0.00093 3.09239 D60 0.00822 -0.00035 0.00000 0.00250 0.00214 0.01036 D61 0.49198 0.00012 0.00000 0.03855 0.03473 0.52672 D62 2.60863 -0.00009 0.00000 0.04289 0.04116 2.64979 D63 -1.61838 -0.00046 0.00000 0.02891 0.02716 -1.59122 D64 -1.40529 -0.00005 0.00000 0.02661 0.02399 -1.38130 D65 0.71136 -0.00026 0.00000 0.03096 0.03042 0.74177 D66 2.76753 -0.00063 0.00000 0.01697 0.01642 2.78395 D67 1.68075 0.00031 0.00000 0.02352 0.02176 1.70251 D68 -2.48579 0.00010 0.00000 0.02787 0.02818 -2.45761 D69 -0.42961 -0.00027 0.00000 0.01388 0.01418 -0.41543 D70 0.24360 -0.00002 0.00000 0.00683 0.00452 0.24812 D71 2.81412 0.00032 0.00000 -0.01527 -0.01863 2.79549 D72 -0.27521 -0.00001 0.00000 -0.01220 -0.01636 -0.29157 D73 0.44331 -0.00086 0.00000 0.02618 0.02528 0.46859 D74 -1.66758 -0.00191 0.00000 0.01117 0.00925 -1.65832 D75 2.53906 -0.00047 0.00000 0.02867 0.02780 2.56686 D76 -1.56299 -0.00022 0.00000 0.14400 0.14187 -1.42112 D77 -1.80230 -0.00127 0.00000 0.11604 0.11416 -1.68814 Item Value Threshold Converged? Maximum Force 0.004861 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.226884 0.001800 NO RMS Displacement 0.059706 0.001200 NO Predicted change in Energy= 9.081972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447771 0.361438 -0.409620 2 6 0 1.878612 0.416412 0.085282 3 6 0 2.805832 -0.409804 -0.352576 4 6 0 -2.696173 -0.508921 -0.296295 5 6 0 -1.726657 -0.467974 0.593072 6 6 0 -0.660972 0.614354 0.660174 7 1 0 0.334552 1.088480 -1.209040 8 1 0 2.145147 1.199758 0.775587 9 1 0 -1.627593 -1.272543 1.302253 10 1 0 -1.121453 1.583434 0.501824 11 1 0 -0.230579 0.619501 1.654187 12 1 0 0.281730 -0.609871 -0.859363 13 1 0 3.831653 -0.365072 -0.041324 14 1 0 2.563528 -1.195575 -1.045217 15 1 0 -2.827242 0.265994 -1.030729 16 1 0 -3.398155 -1.319611 -0.328214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515010 0.000000 3 C 2.481637 1.316849 0.000000 4 C 3.264162 4.683001 5.503186 0.000000 5 C 2.534059 3.746726 4.630453 1.316287 0.000000 6 C 1.561325 2.611353 3.754103 2.513688 1.520402 7 H 1.086500 2.123927 3.014235 3.545432 3.149403 8 H 2.233513 1.077586 2.073631 5.244702 4.219657 9 H 3.147624 4.077629 4.810201 2.068897 1.077071 10 H 2.187800 3.245896 4.486265 2.737643 2.140765 11 H 2.187705 2.636550 3.782375 3.340190 2.132326 12 H 1.083180 2.120293 2.582238 3.032349 2.482604 13 H 3.480533 2.107395 1.072933 6.534387 5.595342 14 H 2.702721 2.084620 1.075127 5.356943 4.649633 15 H 3.334756 4.838716 5.713854 1.075670 2.094452 16 H 4.198059 5.570370 6.270391 1.072854 2.089967 6 7 8 9 10 6 C 0.000000 7 H 2.170213 0.000000 8 H 2.868853 2.688751 0.000000 9 H 2.215176 3.966237 4.541279 0.000000 10 H 1.084543 2.300432 3.300429 3.008898 0.000000 11 H 1.083202 2.955906 2.598598 2.378095 1.746644 12 H 2.167119 1.734779 3.069225 2.959262 2.938084 13 H 4.651349 3.963090 2.441380 5.694916 5.350228 14 H 4.072051 3.195635 3.037761 4.804377 4.867784 15 H 2.770061 3.271883 5.372090 3.041226 2.644633 16 H 3.494182 4.528560 6.188198 2.407390 3.781535 11 12 13 14 15 11 H 0.000000 12 H 2.844600 0.000000 13 H 4.510639 3.651173 0.000000 14 H 4.288160 2.363090 1.818152 0.000000 15 H 3.751853 3.234534 6.761512 5.585410 0.000000 16 H 4.209942 3.785156 7.298190 6.005926 1.825818 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.493010 0.001512 -0.525937 2 6 0 1.890138 0.333005 -0.042820 3 6 0 2.784634 -0.598844 0.213355 4 6 0 -2.703853 -0.564175 -0.187091 5 6 0 -1.791929 0.008753 0.569717 6 6 0 -0.661257 0.881739 0.049043 7 1 0 0.480386 0.073020 -1.610007 8 1 0 2.165353 1.372015 0.034038 9 1 0 -1.792987 -0.179424 1.630221 10 1 0 -1.043625 1.547009 -0.717407 11 1 0 -0.295174 1.499476 0.860036 12 1 0 0.289833 -1.035856 -0.289575 13 1 0 3.789400 -0.384185 0.522474 14 1 0 2.533528 -1.641545 0.138407 15 1 0 -2.735089 -0.414476 -1.251835 16 1 0 -3.456087 -1.207975 0.226046 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5797986 1.4990636 1.4384774 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6927290065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.010636 0.000942 -0.001220 Ang= 1.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722626. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682676254 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002044102 -0.000678074 -0.004280567 2 6 0.001063089 0.001462274 -0.001605773 3 6 -0.000195894 -0.003756698 0.001728880 4 6 -0.000545479 0.002048022 0.000609707 5 6 0.001026614 -0.000868938 0.000184490 6 6 -0.002948861 -0.002152530 0.002538203 7 1 -0.000910168 0.000919048 0.000814988 8 1 -0.002510902 -0.000247678 -0.000152047 9 1 0.000252563 0.000679511 -0.000496984 10 1 0.001521697 -0.000326081 -0.000415032 11 1 0.001354786 0.000340770 -0.000414830 12 1 0.000407265 0.000551157 0.000323771 13 1 -0.000340580 0.002309811 0.001137834 14 1 0.000604159 -0.000076271 -0.000337037 15 1 -0.000437791 -0.000086851 0.000525711 16 1 -0.000384601 -0.000117473 -0.000161315 ------------------------------------------------------------------- Cartesian Forces: Max 0.004280567 RMS 0.001407655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280473 RMS 0.000448957 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00009 0.00766 0.00971 0.01156 0.01558 Eigenvalues --- 0.01735 0.01838 0.02249 0.02515 0.02616 Eigenvalues --- 0.02836 0.02990 0.03844 0.04432 0.05703 Eigenvalues --- 0.05892 0.06621 0.06923 0.07666 0.08578 Eigenvalues --- 0.09004 0.09612 0.10817 0.12824 0.13623 Eigenvalues --- 0.14775 0.15639 0.15770 0.23748 0.25348 Eigenvalues --- 0.29188 0.30994 0.31994 0.33085 0.33712 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.44952 0.565791000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 D47 D48 R18 D37 1 0.32739 0.30373 0.28215 -0.22986 0.19730 D49 D38 D31 D50 D34 1 0.19116 0.18361 0.17337 0.16751 0.16691 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03117 0.00452 -0.00114 0.00009 2 R2 -0.18384 0.00386 0.00074 0.00766 3 R3 -0.00191 0.00043 0.00048 0.00971 4 R4 -0.04388 0.00004 -0.00119 0.01156 5 R5 0.00240 0.00145 -0.00055 0.01558 6 R6 -0.16022 -0.06932 0.00058 0.01735 7 R7 -0.00433 -0.00048 0.00087 0.01838 8 R8 -0.10959 -0.10789 0.00057 0.02249 9 R9 -0.00220 0.00001 -0.00055 0.02515 10 R10 -0.00218 0.00056 0.00090 0.02616 11 R11 0.00761 0.00211 -0.00023 0.02836 12 R12 -0.00220 -0.00071 -0.00024 0.02990 13 R13 -0.00220 0.00061 0.00093 0.03844 14 R14 -0.04985 0.00204 -0.00024 0.04432 15 R15 -0.01129 -0.00029 -0.00002 0.05703 16 R16 -0.05215 0.00069 0.00156 0.05892 17 R17 -0.00177 0.00048 0.00126 0.06621 18 R18 -0.28979 -0.22986 -0.00141 0.06923 19 R19 -0.32183 -0.06801 0.00067 0.07666 20 A1 0.03854 0.00756 -0.00128 0.08578 21 A2 -0.00871 -0.00732 0.00181 0.09004 22 A3 -0.01180 -0.00112 -0.00093 0.09612 23 A4 -0.05059 -0.00388 0.00045 0.10817 24 A5 -0.00013 -0.00065 -0.00160 0.12824 25 A6 0.03357 0.00543 -0.00039 0.13623 26 A7 0.02031 -0.00715 -0.00007 0.14775 27 A8 0.01884 0.04238 0.00131 0.15639 28 A9 -0.01434 0.00436 0.00123 0.15770 29 A10 0.01669 0.00119 0.00027 0.23748 30 A11 -0.00709 0.00219 0.00056 0.25348 31 A12 -0.01222 -0.01809 -0.00036 0.29188 32 A13 0.00740 0.02724 -0.00048 0.30994 33 A14 -0.02958 0.00857 0.00034 0.31994 34 A15 0.00432 -0.00443 -0.00016 0.33085 35 A16 -0.04656 -0.00746 -0.00002 0.33712 36 A17 0.00227 -0.02205 0.00018 0.33740 37 A18 0.02492 -0.00411 -0.00037 0.34986 38 A19 -0.00721 0.02114 -0.00012 0.34989 39 A20 0.00136 0.00699 -0.00012 0.35180 40 A21 -0.03013 -0.03084 0.00034 0.35186 41 A22 -0.00371 0.00185 -0.00051 0.44952 42 A23 -0.00816 -0.00180 -0.00048 0.56579 43 A24 0.01181 -0.00006 0.000001000.00000 44 A25 0.03686 0.01076 0.000001000.00000 45 A26 -0.00133 0.03793 0.000001000.00000 46 A27 -0.02706 -0.03489 0.000001000.00000 47 A28 0.01755 0.00259 0.000001000.00000 48 A29 -0.00579 -0.00029 0.000001000.00000 49 A30 -0.01152 -0.00246 0.000001000.00000 50 A31 0.06040 0.00795 0.000001000.00000 51 A32 -0.03217 -0.00271 0.000001000.00000 52 A33 -0.05359 -0.00456 0.000001000.00000 53 A34 -0.02123 0.00014 0.000001000.00000 54 A35 0.04795 0.00222 0.000001000.00000 55 A36 -0.00230 -0.00330 0.000001000.00000 56 A37 0.03718 0.04802 0.000001000.00000 57 A38 0.05048 0.06246 0.000001000.00000 58 A39 0.04961 0.04088 0.000001000.00000 59 A40 0.02140 0.03846 0.000001000.00000 60 D1 0.03468 0.05384 0.000001000.00000 61 D2 0.03144 0.03235 0.000001000.00000 62 D3 0.01390 0.04277 0.000001000.00000 63 D4 -0.01174 0.04824 0.000001000.00000 64 D5 -0.01498 0.02675 0.000001000.00000 65 D6 -0.03251 0.03717 0.000001000.00000 66 D7 0.01705 0.05025 0.000001000.00000 67 D8 0.01381 0.02877 0.000001000.00000 68 D9 -0.00372 0.03918 0.000001000.00000 69 D10 0.10966 0.13116 0.000001000.00000 70 D11 0.11785 0.12755 0.000001000.00000 71 D12 0.17390 0.13613 0.000001000.00000 72 D13 0.13402 0.13855 0.000001000.00000 73 D14 0.14221 0.13494 0.000001000.00000 74 D15 0.19826 0.14352 0.000001000.00000 75 D16 0.12138 0.13455 0.000001000.00000 76 D17 0.12958 0.13094 0.000001000.00000 77 D18 0.18562 0.13952 0.000001000.00000 78 D19 0.09978 0.04302 0.000001000.00000 79 D20 0.05966 0.03476 0.000001000.00000 80 D21 0.10107 0.03676 0.000001000.00000 81 D22 -0.04222 -0.06204 0.000001000.00000 82 D23 0.00735 -0.01693 0.000001000.00000 83 D24 -0.01370 -0.01472 0.000001000.00000 84 D25 -0.01093 -0.01228 0.000001000.00000 85 D26 0.03864 0.03282 0.000001000.00000 86 D27 0.01759 0.03504 0.000001000.00000 87 D28 -0.02087 -0.05086 0.000001000.00000 88 D29 0.02869 -0.00575 0.000001000.00000 89 D30 0.00764 -0.00354 0.000001000.00000 90 D31 0.15902 0.17337 0.000001000.00000 91 D32 0.17936 0.15969 0.000001000.00000 92 D33 0.15523 0.13423 0.000001000.00000 93 D34 0.13432 0.16691 0.000001000.00000 94 D35 0.15466 0.15323 0.000001000.00000 95 D36 0.13053 0.12777 0.000001000.00000 96 D37 0.14312 0.19730 0.000001000.00000 97 D38 0.16346 0.18361 0.000001000.00000 98 D39 0.13933 0.15815 0.000001000.00000 99 D40 0.02402 0.04239 0.000001000.00000 100 D41 0.00484 0.03127 0.000001000.00000 101 D42 0.00463 0.00290 0.000001000.00000 102 D43 0.13037 0.14778 0.000001000.00000 103 D44 0.12825 0.12412 0.000001000.00000 104 D45 0.11972 0.10254 0.000001000.00000 105 D46 0.17197 0.32739 0.000001000.00000 106 D47 0.16985 0.30373 0.000001000.00000 107 D48 0.16132 0.28215 0.000001000.00000 108 D49 0.15445 0.19116 0.000001000.00000 109 D50 0.15232 0.16751 0.000001000.00000 110 D51 0.14379 0.14593 0.000001000.00000 111 D52 -0.00308 -0.01027 0.000001000.00000 112 D53 0.00777 0.04116 0.000001000.00000 113 D54 0.00325 0.04448 0.000001000.00000 114 D55 -0.00211 -0.04888 0.000001000.00000 115 D56 0.00873 0.00255 0.000001000.00000 116 D57 0.00421 0.00587 0.000001000.00000 117 D58 -0.04092 -0.05161 0.000001000.00000 118 D59 -0.03007 -0.00018 0.000001000.00000 119 D60 -0.03459 0.00313 0.000001000.00000 120 D61 0.05170 0.03620 0.000001000.00000 121 D62 0.03653 0.03804 0.000001000.00000 122 D63 0.04911 0.03542 0.000001000.00000 123 D64 0.00844 0.01256 0.000001000.00000 124 D65 -0.00673 0.01440 0.000001000.00000 125 D66 0.00585 0.01178 0.000001000.00000 126 D67 0.01296 0.00941 0.000001000.00000 127 D68 -0.00220 0.01124 0.000001000.00000 128 D69 0.01038 0.00862 0.000001000.00000 129 D70 0.00495 0.00303 0.000001000.00000 130 D71 0.02386 -0.02408 0.000001000.00000 131 D72 0.01876 -0.02121 0.000001000.00000 132 D73 0.03873 0.03304 0.000001000.00000 133 D74 -0.00190 0.02480 0.000001000.00000 134 D75 -0.04619 0.02395 0.000001000.00000 135 D76 0.12701 0.13995 0.000001000.00000 136 D77 0.17015 0.15482 0.000001000.00000 RFO step: Lambda0=1.184063799D-03 Lambda=-5.77292671D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.05688559 RMS(Int)= 0.01429403 Iteration 2 RMS(Cart)= 0.00592653 RMS(Int)= 0.00164296 Iteration 3 RMS(Cart)= 0.00011643 RMS(Int)= 0.00163812 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00163812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86295 -0.00026 0.00000 0.00258 0.00623 2.86918 R2 2.95048 0.00080 0.00000 0.01013 0.00558 2.95606 R3 2.05319 0.00011 0.00000 0.00071 0.00071 2.05390 R4 2.04691 -0.00003 0.00000 -0.00076 0.00250 2.04941 R5 2.48848 -0.00059 0.00000 0.00084 0.00181 2.49029 R6 7.08029 -0.00001 0.00000 -0.06977 -0.07007 7.01021 R7 2.03634 -0.00024 0.00000 -0.00214 -0.00085 2.03549 R8 10.39951 0.00071 0.00000 -0.09447 -0.09595 10.30357 R9 2.02755 0.00010 0.00000 0.00021 0.00021 2.02776 R10 2.03170 0.00014 0.00000 0.00087 0.00087 2.03256 R11 2.48742 0.00001 0.00000 0.00247 0.00418 2.49160 R12 2.03272 -0.00037 0.00000 -0.00152 -0.00152 2.03120 R13 2.02740 0.00035 0.00000 0.00137 0.00137 2.02877 R14 2.87314 0.00017 0.00000 0.00020 0.00490 2.87805 R15 2.03537 -0.00035 0.00000 -0.00214 -0.00091 2.03446 R16 2.04949 -0.00041 0.00000 -0.00068 0.00258 2.05207 R17 2.04695 0.00016 0.00000 0.00087 0.00087 2.04782 R18 8.58177 -0.00128 0.00000 -0.22302 -0.22403 8.35775 R19 5.55217 -0.00035 0.00000 -0.06101 -0.06282 5.48935 A1 2.02748 -0.00081 0.00000 -0.00685 -0.00534 2.02214 A2 1.89071 0.00075 0.00000 -0.00345 -0.00261 1.88810 A3 1.88909 0.00025 0.00000 0.00355 0.00290 1.89199 A4 1.89837 -0.00020 0.00000 -0.00754 -0.00790 1.89047 A5 1.89747 0.00001 0.00000 0.00289 0.00205 1.89952 A6 1.85311 0.00006 0.00000 0.01339 0.01258 1.86569 A7 2.13367 0.00006 0.00000 0.00012 -0.00084 2.13283 A8 0.50932 0.00056 0.00000 0.04783 0.04810 0.55742 A9 2.05923 -0.00061 0.00000 -0.00382 -0.00216 2.05707 A10 2.18279 0.00008 0.00000 -0.00490 -0.00558 2.17722 A11 2.08856 0.00055 0.00000 0.00398 0.00327 2.09184 A12 1.89946 -0.00088 0.00000 -0.02401 -0.02404 1.87542 A13 0.80089 -0.00016 0.00000 0.02206 0.02254 0.82343 A14 2.15386 -0.00064 0.00000 0.00973 0.01350 2.16737 A15 2.11073 0.00055 0.00000 -0.00434 -0.00583 2.10490 A16 2.83600 -0.00112 0.00000 -0.01997 -0.02335 2.81265 A17 1.33677 0.00081 0.00000 -0.01395 -0.01413 1.32264 A18 2.01843 0.00008 0.00000 -0.00537 -0.00766 2.01078 A19 0.75241 -0.00050 0.00000 0.00931 0.01010 0.76250 A20 1.67284 0.00050 0.00000 0.01146 0.01083 1.68367 A21 2.30161 0.00014 0.00000 -0.02544 -0.02513 2.27648 A22 2.12782 0.00026 0.00000 0.00208 0.00200 2.12982 A23 2.12415 0.00005 0.00000 -0.00157 -0.00151 2.12264 A24 2.03121 -0.00031 0.00000 -0.00051 -0.00049 2.03072 A25 2.24531 0.00043 0.00000 0.01254 0.01164 2.25695 A26 0.57991 -0.00030 0.00000 0.02946 0.03082 0.61074 A27 1.74879 0.00019 0.00000 -0.03137 -0.03094 1.71785 A28 2.17515 0.00039 0.00000 0.00154 0.00138 2.17653 A29 2.08218 -0.00044 0.00000 0.00070 0.00038 2.08256 A30 2.02443 0.00006 0.00000 -0.00236 -0.00183 2.02260 A31 1.93071 0.00033 0.00000 0.01307 0.01407 1.94478 A32 1.92433 -0.00061 0.00000 -0.00865 -0.00681 1.91752 A33 1.92557 -0.00039 0.00000 -0.01152 -0.01301 1.91256 A34 1.90926 0.00007 0.00000 0.00132 0.00013 1.90939 A35 1.89904 0.00040 0.00000 0.00872 0.00748 1.90652 A36 1.87386 0.00021 0.00000 -0.00315 -0.00227 1.87159 A37 1.01579 0.00070 0.00000 0.04701 0.04757 1.06336 A38 1.15204 -0.00023 0.00000 0.05323 0.05356 1.20560 A39 0.63988 0.00048 0.00000 0.04232 0.04180 0.68169 A40 0.66233 -0.00007 0.00000 0.03211 0.03405 0.69638 D1 2.46990 -0.00059 0.00000 0.01469 0.01319 2.48309 D2 0.63257 -0.00075 0.00000 0.01707 0.01368 0.64624 D3 -0.73498 -0.00045 0.00000 0.01996 0.01861 -0.71637 D4 -1.67155 -0.00082 0.00000 -0.00287 -0.00297 -1.67452 D5 2.77430 -0.00098 0.00000 -0.00050 -0.00247 2.77182 D6 1.40675 -0.00069 0.00000 0.00240 0.00246 1.40921 D7 0.33065 -0.00024 0.00000 0.01289 0.01196 0.34261 D8 -1.50669 -0.00040 0.00000 0.01527 0.01245 -1.49424 D9 -2.87423 -0.00010 0.00000 0.01816 0.01739 -2.85685 D10 -2.27981 0.00006 0.00000 0.12115 0.12370 -2.15611 D11 1.88921 0.00016 0.00000 0.11662 0.11882 2.00803 D12 -0.17763 0.00052 0.00000 0.13302 0.13361 -0.04402 D13 1.86566 -0.00021 0.00000 0.13664 0.13710 2.00276 D14 -0.24851 -0.00011 0.00000 0.13211 0.13222 -0.11629 D15 -2.31535 0.00026 0.00000 0.14851 0.14701 -2.16833 D16 -0.14496 -0.00017 0.00000 0.12327 0.12535 -0.01961 D17 -2.25913 -0.00007 0.00000 0.11874 0.12047 -2.13866 D18 1.95722 0.00029 0.00000 0.13515 0.13526 2.09248 D19 2.66656 -0.00077 0.00000 0.02974 0.02705 2.69361 D20 0.44994 0.00006 0.00000 0.03397 0.03040 0.48034 D21 -1.58985 0.00026 0.00000 0.03428 0.03193 -1.55792 D22 -0.35133 -0.00076 0.00000 -0.06777 -0.06871 -0.42004 D23 3.10222 0.00022 0.00000 -0.00535 -0.00522 3.09700 D24 -0.05915 -0.00011 0.00000 -0.00396 -0.00444 -0.06359 D25 0.26086 -0.00004 0.00000 -0.00959 -0.01071 0.25015 D26 -2.56878 0.00094 0.00000 0.05283 0.05278 -2.51599 D27 0.55305 0.00060 0.00000 0.05422 0.05356 0.60661 D28 2.85458 -0.00086 0.00000 -0.07285 -0.07405 2.78054 D29 0.02495 0.00012 0.00000 -0.01043 -0.01055 0.01439 D30 -3.13642 -0.00022 0.00000 -0.00903 -0.00978 3.13699 D31 0.21267 -0.00043 0.00000 0.14512 0.14435 0.35703 D32 -1.46539 -0.00036 0.00000 0.14147 0.13793 -1.32746 D33 2.67896 -0.00039 0.00000 0.11535 0.11397 2.79293 D34 -1.43847 -0.00073 0.00000 0.10957 0.11114 -1.32733 D35 -3.11654 -0.00067 0.00000 0.10592 0.10472 -3.01181 D36 1.02782 -0.00069 0.00000 0.07980 0.08076 1.10858 D37 2.20172 -0.00033 0.00000 0.16032 0.16142 2.36314 D38 0.52365 -0.00027 0.00000 0.15667 0.15500 0.67866 D39 -1.61518 -0.00029 0.00000 0.13055 0.13104 -1.48414 D40 0.80681 0.00023 0.00000 0.04698 0.04471 0.85152 D41 -2.39639 0.00035 0.00000 0.05197 0.04986 -2.34653 D42 0.27795 -0.00014 0.00000 0.00206 0.00010 0.27805 D43 -1.07432 -0.00058 0.00000 0.09836 0.09780 -0.97652 D44 1.22831 -0.00042 0.00000 0.07879 0.07892 1.30723 D45 -2.72036 -0.00012 0.00000 0.06784 0.06771 -2.65265 D46 -0.05530 -0.00071 0.00000 0.29953 0.29862 0.24332 D47 2.24733 -0.00055 0.00000 0.27997 0.27974 2.52707 D48 -1.70135 -0.00025 0.00000 0.26902 0.26853 -1.43281 D49 2.32408 -0.00015 0.00000 0.15562 0.15602 2.48011 D50 -1.65648 0.00001 0.00000 0.13606 0.13714 -1.51934 D51 0.67804 0.00031 0.00000 0.12511 0.12593 0.80397 D52 0.28806 0.00008 0.00000 -0.00346 -0.00527 0.28279 D53 1.01164 -0.00008 0.00000 0.03687 0.03690 1.04854 D54 -2.07038 -0.00025 0.00000 0.03956 0.03847 -2.03191 D55 -0.77097 0.00015 0.00000 -0.03496 -0.03614 -0.80712 D56 -0.04739 -0.00001 0.00000 0.00536 0.00602 -0.04137 D57 -3.12942 -0.00018 0.00000 0.00805 0.00759 -3.12182 D58 2.36880 0.00018 0.00000 -0.03838 -0.03935 2.32945 D59 3.09239 0.00003 0.00000 0.00195 0.00282 3.09520 D60 0.01036 -0.00014 0.00000 0.00464 0.00439 0.01475 D61 0.52672 0.00047 0.00000 0.04249 0.03817 0.56489 D62 2.64979 -0.00004 0.00000 0.04100 0.03887 2.68866 D63 -1.59122 0.00048 0.00000 0.04292 0.04049 -1.55073 D64 -1.38130 0.00027 0.00000 0.01580 0.01301 -1.36829 D65 0.74177 -0.00024 0.00000 0.01431 0.01371 0.75549 D66 2.78395 0.00028 0.00000 0.01622 0.01533 2.79928 D67 1.70251 0.00042 0.00000 0.01328 0.01155 1.71406 D68 -2.45761 -0.00009 0.00000 0.01179 0.01225 -2.44535 D69 -0.41543 0.00044 0.00000 0.01370 0.01387 -0.40156 D70 0.24812 0.00011 0.00000 0.00386 0.00229 0.25041 D71 2.79549 0.00054 0.00000 -0.01475 -0.01672 2.77877 D72 -0.29157 0.00037 0.00000 -0.01241 -0.01539 -0.30696 D73 0.46859 -0.00033 0.00000 0.02554 0.02384 0.49243 D74 -1.65832 -0.00039 0.00000 0.01397 0.01064 -1.64768 D75 2.56686 -0.00103 0.00000 0.00466 0.00295 2.56981 D76 -1.42112 -0.00047 0.00000 0.11321 0.11210 -1.30902 D77 -1.68814 -0.00044 0.00000 0.13804 0.13533 -1.55281 Item Value Threshold Converged? Maximum Force 0.001280 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.236297 0.001800 NO RMS Displacement 0.059776 0.001200 NO Predicted change in Energy= 8.107490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451718 0.422067 -0.423329 2 6 0 1.870607 0.382634 0.115608 3 6 0 2.779067 -0.446044 -0.358317 4 6 0 -2.671484 -0.568995 -0.286233 5 6 0 -1.708373 -0.460142 0.607638 6 6 0 -0.674404 0.657709 0.636526 7 1 0 0.392898 1.213523 -1.165917 8 1 0 2.141176 1.098309 0.873782 9 1 0 -1.588390 -1.230682 1.349873 10 1 0 -1.165186 1.607941 0.448420 11 1 0 -0.236053 0.713088 1.626021 12 1 0 0.255942 -0.510752 -0.940694 13 1 0 3.799914 -0.473983 -0.028903 14 1 0 2.521110 -1.168279 -1.112453 15 1 0 -2.819350 0.165235 -1.057191 16 1 0 -3.349192 -1.401627 -0.284830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518306 0.000000 3 C 2.484833 1.317806 0.000000 4 C 3.279541 4.658075 5.452414 0.000000 5 C 2.550918 3.709645 4.590249 1.318498 0.000000 6 C 1.564280 2.612298 3.759581 2.518851 1.522996 7 H 1.086876 2.125160 3.016650 3.652622 3.219005 8 H 2.234742 1.077137 2.076053 5.223718 4.161566 9 H 3.168259 4.011341 4.754813 2.070692 1.076587 10 H 2.186464 3.290620 4.519603 2.747308 2.144148 11 H 2.181182 2.613151 3.791059 3.351385 2.140397 12 H 1.084502 2.126277 2.590272 3.000256 2.501685 13 H 3.488394 2.115869 1.073043 6.477208 5.544962 14 H 2.699347 2.082456 1.075586 5.291957 4.620465 15 H 3.341800 4.839258 5.674888 1.074865 2.096908 16 H 4.218052 5.530845 6.202749 1.073577 2.091693 6 7 8 9 10 6 C 0.000000 7 H 2.167225 0.000000 8 H 2.859705 2.688889 0.000000 9 H 2.215909 4.028503 4.422728 0.000000 10 H 1.085906 2.277998 3.372342 3.008239 0.000000 11 H 1.083660 2.905328 2.522989 2.383971 1.746652 12 H 2.172203 1.744306 3.071727 3.027632 2.904841 13 H 4.662944 3.968404 2.457306 5.613148 5.405040 14 H 4.074858 3.194546 3.037581 4.791130 4.871601 15 H 2.777049 3.380720 5.404267 3.042664 2.661677 16 H 3.499179 4.649577 6.142980 2.408713 3.790124 11 12 13 14 15 11 H 0.000000 12 H 2.885804 0.000000 13 H 4.520723 3.659569 0.000000 14 H 4.317490 2.364916 1.814239 0.000000 15 H 3.764730 3.150865 6.729088 5.504709 0.000000 16 H 4.220783 3.771049 7.213580 5.932947 1.825467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502688 0.066184 -0.573378 2 6 0 1.877968 0.327982 0.014262 3 6 0 2.756704 -0.636027 0.201677 4 6 0 -2.682921 -0.600487 -0.169853 5 6 0 -1.774210 -0.001988 0.574781 6 6 0 -0.670748 0.900318 0.038374 7 1 0 0.545679 0.268645 -1.640364 8 1 0 2.147112 1.348304 0.230430 9 1 0 -1.754862 -0.188802 1.634860 10 1 0 -1.082752 1.565175 -0.714892 11 1 0 -0.294281 1.520887 0.843038 12 1 0 0.277761 -0.988827 -0.461557 13 1 0 3.749961 -0.481709 0.577241 14 1 0 2.499411 -1.659481 -0.006234 15 1 0 -2.730644 -0.459456 -1.234356 16 1 0 -3.414273 -1.260625 0.256654 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0288267 1.5184439 1.4520871 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5673584962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.017593 0.000317 -0.000440 Ang= -2.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682183660 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001646911 -0.000013564 -0.003282186 2 6 0.001163448 -0.000498216 -0.002069352 3 6 -0.001823120 -0.004248784 0.000315230 4 6 0.001477924 0.001433058 0.002734875 5 6 0.001651673 -0.000522374 -0.001350488 6 6 -0.002407757 -0.001637897 0.002067849 7 1 0.000026591 -0.000216118 0.000261868 8 1 -0.002168812 0.000369765 -0.000472690 9 1 -0.000241600 0.000505768 -0.000202110 10 1 0.001270447 -0.001544963 -0.000233272 11 1 -0.000455083 0.000066854 -0.000022542 12 1 0.000455102 0.002209767 0.000099745 13 1 -0.000791421 0.003128952 0.002383306 14 1 0.000658754 0.000184310 -0.000472726 15 1 -0.000486885 0.000542060 0.000358989 16 1 0.000023828 0.000241382 -0.000116496 ------------------------------------------------------------------- Cartesian Forces: Max 0.004248784 RMS 0.001461774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001905486 RMS 0.000555522 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00034 0.00818 0.01107 0.01195 0.01588 Eigenvalues --- 0.01768 0.01891 0.02329 0.02574 0.02757 Eigenvalues --- 0.02906 0.03033 0.03933 0.04523 0.05784 Eigenvalues --- 0.05842 0.06525 0.06985 0.07368 0.07938 Eigenvalues --- 0.09000 0.09412 0.10695 0.12673 0.13463 Eigenvalues --- 0.14471 0.15613 0.15651 0.23908 0.25159 Eigenvalues --- 0.28953 0.31346 0.31812 0.32994 0.33712 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.45226 0.565581000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 D47 D48 R18 D49 1 0.30763 0.28240 0.27354 -0.26593 0.18164 D37 D31 D38 D15 D77 1 0.18001 0.17297 0.16991 0.16878 0.16567 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03164 0.00298 -0.00037 -0.00034 2 R2 -0.16553 -0.00004 0.00096 0.00818 3 R3 -0.00204 -0.00044 -0.00005 0.01107 4 R4 -0.03807 -0.00098 -0.00139 0.01195 5 R5 0.00187 -0.00103 -0.00052 0.01588 6 R6 -0.16858 -0.10025 0.00057 0.01768 7 R7 -0.00311 -0.00049 0.00081 0.01891 8 R8 -0.14368 -0.14032 0.00133 0.02329 9 R9 -0.00210 -0.00037 -0.00037 0.02574 10 R10 -0.00213 0.00050 0.00056 0.02757 11 R11 0.00623 -0.00110 -0.00012 0.02906 12 R12 -0.00209 -0.00010 -0.00021 0.03033 13 R13 -0.00213 -0.00021 0.00022 0.03933 14 R14 -0.04780 0.00002 -0.00054 0.04523 15 R15 -0.00946 -0.00049 0.00039 0.05784 16 R16 -0.04642 -0.00003 0.00078 0.05842 17 R17 -0.00186 -0.00009 0.00106 0.06525 18 R18 -0.29793 -0.26593 -0.00114 0.06985 19 R19 -0.31271 -0.08656 0.00092 0.07368 20 A1 0.03750 0.00173 0.00184 0.07938 21 A2 -0.00289 -0.00963 -0.00011 0.09000 22 A3 -0.01242 0.00019 -0.00101 0.09412 23 A4 -0.05090 0.00158 0.00109 0.10695 24 A5 -0.00287 0.00406 -0.00189 0.12673 25 A6 0.03239 0.00209 -0.00092 0.13463 26 A7 0.01344 -0.00072 -0.00052 0.14471 27 A8 0.02512 0.05541 0.00067 0.15613 28 A9 -0.01058 -0.00438 0.00226 0.15651 29 A10 0.00942 -0.00834 0.00000 0.23908 30 A11 -0.00386 0.00483 0.00271 0.25159 31 A12 -0.01143 -0.02319 -0.00030 0.28953 32 A13 0.01240 0.02767 0.00001 0.31346 33 A14 -0.02933 0.00860 -0.00009 0.31812 34 A15 0.00556 -0.00467 -0.00033 0.32994 35 A16 -0.05297 -0.03160 -0.00013 0.33712 36 A17 0.00168 -0.01401 -0.00033 0.33740 37 A18 0.02342 -0.00382 0.00011 0.34986 38 A19 -0.00121 0.01219 0.00018 0.34989 39 A20 0.00048 0.01337 0.00004 0.35180 40 A21 -0.03244 -0.02960 -0.00022 0.35186 41 A22 -0.00202 0.00072 -0.00272 0.45226 42 A23 -0.01052 -0.00215 0.00015 0.56558 43 A24 0.01239 0.00143 0.000001000.00000 44 A25 0.02905 0.01376 0.000001000.00000 45 A26 0.00912 0.04251 0.000001000.00000 46 A27 -0.02634 -0.03388 0.000001000.00000 47 A28 0.01067 0.00026 0.000001000.00000 48 A29 -0.00289 -0.00039 0.000001000.00000 49 A30 -0.00738 0.00062 0.000001000.00000 50 A31 0.05631 0.01538 0.000001000.00000 51 A32 -0.02894 -0.00217 0.000001000.00000 52 A33 -0.05597 0.00002 0.000001000.00000 53 A34 -0.02071 -0.00280 0.000001000.00000 54 A35 0.04455 -0.00398 0.000001000.00000 55 A36 0.00309 -0.00736 0.000001000.00000 56 A37 0.03742 0.05019 0.000001000.00000 57 A38 0.05110 0.05964 0.000001000.00000 58 A39 0.05439 0.05034 0.000001000.00000 59 A40 0.03200 0.04494 0.000001000.00000 60 D1 0.02405 0.01310 0.000001000.00000 61 D2 0.02075 0.01596 0.000001000.00000 62 D3 0.00395 0.00791 0.000001000.00000 63 D4 -0.01893 0.00890 0.000001000.00000 64 D5 -0.02224 0.01176 0.000001000.00000 65 D6 -0.03903 0.00371 0.000001000.00000 66 D7 0.01116 0.00639 0.000001000.00000 67 D8 0.00786 0.00924 0.000001000.00000 68 D9 -0.00893 0.00120 0.000001000.00000 69 D10 0.12442 0.15357 0.000001000.00000 70 D11 0.13291 0.14838 0.000001000.00000 71 D12 0.17944 0.15860 0.000001000.00000 72 D13 0.14179 0.16375 0.000001000.00000 73 D14 0.15028 0.15856 0.000001000.00000 74 D15 0.19681 0.16878 0.000001000.00000 75 D16 0.13245 0.15826 0.000001000.00000 76 D17 0.14094 0.15307 0.000001000.00000 77 D18 0.18747 0.16329 0.000001000.00000 78 D19 0.08687 0.03651 0.000001000.00000 79 D20 0.05025 0.03149 0.000001000.00000 80 D21 0.09415 0.02644 0.000001000.00000 81 D22 -0.04983 -0.08100 0.000001000.00000 82 D23 0.00969 -0.01438 0.000001000.00000 83 D24 -0.01413 -0.00703 0.000001000.00000 84 D25 -0.01342 -0.01451 0.000001000.00000 85 D26 0.04609 0.05211 0.000001000.00000 86 D27 0.02227 0.05946 0.000001000.00000 87 D28 -0.02914 -0.07540 0.000001000.00000 88 D29 0.03037 -0.00879 0.000001000.00000 89 D30 0.00655 -0.00144 0.000001000.00000 90 D31 0.16042 0.17297 0.000001000.00000 91 D32 0.17355 0.16286 0.000001000.00000 92 D33 0.15207 0.13996 0.000001000.00000 93 D34 0.13562 0.13301 0.000001000.00000 94 D35 0.14875 0.12291 0.000001000.00000 95 D36 0.12726 0.10001 0.000001000.00000 96 D37 0.14850 0.18001 0.000001000.00000 97 D38 0.16162 0.16991 0.000001000.00000 98 D39 0.14014 0.14701 0.000001000.00000 99 D40 0.02655 0.05264 0.000001000.00000 100 D41 0.00755 0.04740 0.000001000.00000 101 D42 0.00055 -0.00117 0.000001000.00000 102 D43 0.12482 0.11484 0.000001000.00000 103 D44 0.12181 0.08962 0.000001000.00000 104 D45 0.11162 0.08075 0.000001000.00000 105 D46 0.16775 0.30763 0.000001000.00000 106 D47 0.16475 0.28240 0.000001000.00000 107 D48 0.15456 0.27354 0.000001000.00000 108 D49 0.15485 0.18164 0.000001000.00000 109 D50 0.15184 0.15641 0.000001000.00000 110 D51 0.14165 0.14754 0.000001000.00000 111 D52 -0.00705 -0.00779 0.000001000.00000 112 D53 0.01402 0.04967 0.000001000.00000 113 D54 0.00608 0.03951 0.000001000.00000 114 D55 -0.00950 -0.04756 0.000001000.00000 115 D56 0.01157 0.00990 0.000001000.00000 116 D57 0.00363 -0.00026 0.000001000.00000 117 D58 -0.04541 -0.04717 0.000001000.00000 118 D59 -0.02434 0.01028 0.000001000.00000 119 D60 -0.03228 0.00013 0.000001000.00000 120 D61 0.04074 0.03521 0.000001000.00000 121 D62 0.02721 0.04067 0.000001000.00000 122 D63 0.04466 0.02792 0.000001000.00000 123 D64 0.00144 0.00293 0.000001000.00000 124 D65 -0.01209 0.00839 0.000001000.00000 125 D66 0.00536 -0.00436 0.000001000.00000 126 D67 0.00924 0.01274 0.000001000.00000 127 D68 -0.00428 0.01820 0.000001000.00000 128 D69 0.01317 0.00545 0.000001000.00000 129 D70 0.00154 0.00084 0.000001000.00000 130 D71 0.01252 -0.01833 0.000001000.00000 131 D72 0.00465 -0.02760 0.000001000.00000 132 D73 0.03340 0.02657 0.000001000.00000 133 D74 -0.00442 0.01064 0.000001000.00000 134 D75 -0.04799 0.02107 0.000001000.00000 135 D76 0.12476 0.12562 0.000001000.00000 136 D77 0.16581 0.16567 0.000001000.00000 RFO step: Lambda0=2.356222645D-04 Lambda=-6.67747796D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05112748 RMS(Int)= 0.00280693 Iteration 2 RMS(Cart)= 0.00173880 RMS(Int)= 0.00130097 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00130095 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86918 -0.00060 0.00000 -0.00393 -0.00088 2.86830 R2 2.95606 0.00164 0.00000 0.00406 0.00045 2.95651 R3 2.05390 -0.00034 0.00000 -0.00097 -0.00097 2.05293 R4 2.04941 -0.00104 0.00000 -0.00511 -0.00237 2.04704 R5 2.49029 -0.00145 0.00000 -0.00395 -0.00336 2.48693 R6 7.01021 -0.00003 0.00000 -0.08954 -0.08974 6.92047 R7 2.03549 -0.00013 0.00000 -0.00181 -0.00132 2.03417 R8 10.30357 -0.00084 0.00000 -0.11183 -0.11339 10.19018 R9 2.02776 -0.00010 0.00000 -0.00055 -0.00055 2.02721 R10 2.03256 0.00005 0.00000 0.00035 0.00035 2.03291 R11 2.49160 -0.00191 0.00000 -0.00526 -0.00400 2.48760 R12 2.03120 0.00018 0.00000 0.00033 0.00033 2.03153 R13 2.02877 -0.00020 0.00000 -0.00070 -0.00070 2.02807 R14 2.87805 -0.00099 0.00000 -0.00737 -0.00357 2.87448 R15 2.03446 -0.00022 0.00000 -0.00196 -0.00160 2.03285 R16 2.05207 -0.00095 0.00000 -0.00427 -0.00151 2.05055 R17 2.04782 -0.00020 0.00000 -0.00046 -0.00046 2.04737 R18 8.35775 -0.00107 0.00000 -0.19708 -0.19742 8.16033 R19 5.48935 -0.00077 0.00000 -0.06518 -0.06639 5.42296 A1 2.02214 -0.00047 0.00000 -0.01000 -0.00947 2.01266 A2 1.88810 0.00028 0.00000 -0.00841 -0.00748 1.88062 A3 1.89199 0.00011 0.00000 0.00415 0.00427 1.89625 A4 1.89047 0.00043 0.00000 0.00504 0.00467 1.89514 A5 1.89952 0.00008 0.00000 0.00926 0.00871 1.90822 A6 1.86569 -0.00045 0.00000 0.00054 -0.00028 1.86541 A7 2.13283 0.00017 0.00000 0.01056 0.01145 2.14428 A8 0.55742 0.00057 0.00000 0.04829 0.04848 0.60590 A9 2.05707 -0.00065 0.00000 -0.01615 -0.01614 2.04093 A10 2.17722 0.00019 0.00000 -0.01496 -0.01573 2.16149 A11 2.09184 0.00048 0.00000 0.00585 0.00496 2.09680 A12 1.87542 -0.00088 0.00000 -0.02034 -0.02040 1.85502 A13 0.82343 -0.00024 0.00000 0.01732 0.01808 0.84150 A14 2.16737 -0.00073 0.00000 -0.00021 0.00339 2.17076 A15 2.10490 0.00055 0.00000 -0.00054 -0.00201 2.10289 A16 2.81265 -0.00147 0.00000 -0.03803 -0.03885 2.77380 A17 1.32264 0.00095 0.00000 -0.00040 -0.00067 1.32197 A18 2.01078 0.00016 0.00000 0.00089 -0.00128 2.00949 A19 0.76250 -0.00053 0.00000 -0.00397 -0.00341 0.75910 A20 1.68367 0.00049 0.00000 0.01643 0.01623 1.69990 A21 2.27648 0.00012 0.00000 -0.01750 -0.01756 2.25891 A22 2.12982 0.00018 0.00000 -0.00117 -0.00121 2.12861 A23 2.12264 0.00002 0.00000 -0.00109 -0.00120 2.12143 A24 2.03072 -0.00019 0.00000 0.00227 0.00242 2.03314 A25 2.25695 0.00062 0.00000 0.01379 0.01344 2.27039 A26 0.61074 -0.00016 0.00000 0.02765 0.02830 0.63903 A27 1.71785 0.00026 0.00000 -0.02128 -0.02088 1.69696 A28 2.17653 0.00054 0.00000 -0.00405 -0.00405 2.17248 A29 2.08256 -0.00066 0.00000 0.00135 0.00117 2.08374 A30 2.02260 0.00014 0.00000 0.00351 0.00361 2.02621 A31 1.94478 0.00065 0.00000 0.01630 0.01739 1.96217 A32 1.91752 -0.00040 0.00000 -0.00419 -0.00290 1.91461 A33 1.91256 0.00031 0.00000 0.00482 0.00380 1.91636 A34 1.90939 -0.00017 0.00000 -0.00396 -0.00514 1.90424 A35 1.90652 -0.00058 0.00000 -0.00491 -0.00618 1.90034 A36 1.87159 0.00017 0.00000 -0.00907 -0.00817 1.86342 A37 1.06336 0.00069 0.00000 0.03282 0.03313 1.09649 A38 1.20560 -0.00030 0.00000 0.03371 0.03371 1.23931 A39 0.68169 0.00058 0.00000 0.04183 0.04141 0.72310 A40 0.69638 0.00022 0.00000 0.03078 0.03215 0.72854 D1 2.48309 -0.00075 0.00000 -0.03233 -0.03324 2.44984 D2 0.64624 -0.00097 0.00000 0.00148 -0.00125 0.64499 D3 -0.71637 -0.00077 0.00000 -0.02684 -0.02732 -0.74370 D4 -1.67452 -0.00029 0.00000 -0.03911 -0.03929 -1.71381 D5 2.77182 -0.00050 0.00000 -0.00531 -0.00730 2.76452 D6 1.40921 -0.00031 0.00000 -0.03363 -0.03337 1.37584 D7 0.34261 -0.00061 0.00000 -0.04073 -0.04134 0.30127 D8 -1.49424 -0.00083 0.00000 -0.00693 -0.00935 -1.50359 D9 -2.85685 -0.00063 0.00000 -0.03525 -0.03542 -2.89227 D10 -2.15611 0.00034 0.00000 0.11408 0.11565 -2.04046 D11 2.00803 0.00039 0.00000 0.11112 0.11256 2.12059 D12 -0.04402 0.00024 0.00000 0.12176 0.12196 0.07794 D13 2.00276 -0.00004 0.00000 0.12805 0.12830 2.13106 D14 -0.11629 0.00001 0.00000 0.12510 0.12521 0.00892 D15 -2.16833 -0.00015 0.00000 0.13574 0.13460 -2.03373 D16 -0.01961 0.00021 0.00000 0.11976 0.12137 0.10176 D17 -2.13866 0.00027 0.00000 0.11680 0.11828 -2.02038 D18 2.09248 0.00011 0.00000 0.12744 0.12767 2.22015 D19 2.69361 -0.00060 0.00000 0.02203 0.01900 2.71261 D20 0.48034 -0.00014 0.00000 0.02553 0.02210 0.50244 D21 -1.55792 -0.00045 0.00000 0.01458 0.01225 -1.54567 D22 -0.42004 -0.00100 0.00000 -0.06773 -0.06730 -0.48734 D23 3.09700 0.00043 0.00000 -0.00404 -0.00311 3.09389 D24 -0.06359 -0.00017 0.00000 0.00525 0.00525 -0.05834 D25 0.25015 -0.00021 0.00000 -0.00726 -0.00733 0.24282 D26 -2.51599 0.00122 0.00000 0.05643 0.05686 -2.45913 D27 0.60661 0.00061 0.00000 0.06572 0.06522 0.67183 D28 2.78054 -0.00094 0.00000 -0.07262 -0.07274 2.70780 D29 0.01439 0.00049 0.00000 -0.00893 -0.00854 0.00585 D30 3.13699 -0.00011 0.00000 0.00036 -0.00018 3.13681 D31 0.35703 -0.00020 0.00000 0.10804 0.10731 0.46433 D32 -1.32746 -0.00027 0.00000 0.11584 0.11299 -1.21447 D33 2.79293 -0.00025 0.00000 0.09624 0.09525 2.88818 D34 -1.32733 -0.00055 0.00000 0.03950 0.04067 -1.28666 D35 -3.01181 -0.00062 0.00000 0.04730 0.04636 -2.96546 D36 1.10858 -0.00060 0.00000 0.02770 0.02861 1.13719 D37 2.36314 -0.00026 0.00000 0.09058 0.09120 2.45434 D38 0.67866 -0.00033 0.00000 0.09838 0.09688 0.77554 D39 -1.48414 -0.00030 0.00000 0.07877 0.07914 -1.40500 D40 0.85152 0.00028 0.00000 0.04996 0.04905 0.90057 D41 -2.34653 0.00025 0.00000 0.05549 0.05505 -2.29148 D42 0.27805 -0.00011 0.00000 0.00019 -0.00050 0.27754 D43 -0.97652 -0.00052 0.00000 0.03631 0.03712 -0.93940 D44 1.30723 -0.00046 0.00000 0.01627 0.01697 1.32420 D45 -2.65265 -0.00004 0.00000 0.02419 0.02462 -2.62803 D46 0.24332 -0.00101 0.00000 0.17375 0.17318 0.41650 D47 2.52707 -0.00095 0.00000 0.15371 0.15303 2.68010 D48 -1.43281 -0.00053 0.00000 0.16163 0.16068 -1.27213 D49 2.48011 0.00002 0.00000 0.10032 0.10093 2.58104 D50 -1.51934 0.00008 0.00000 0.08028 0.08079 -1.43855 D51 0.80397 0.00050 0.00000 0.08820 0.08844 0.89241 D52 0.28279 0.00002 0.00000 0.00406 0.00382 0.28661 D53 1.04854 0.00015 0.00000 0.04020 0.04080 1.08934 D54 -2.03191 -0.00037 0.00000 0.02336 0.02322 -2.00869 D55 -0.80712 0.00001 0.00000 -0.02418 -0.02465 -0.83177 D56 -0.04137 0.00014 0.00000 0.01196 0.01233 -0.02903 D57 -3.12182 -0.00037 0.00000 -0.00488 -0.00525 -3.12707 D58 2.32945 0.00009 0.00000 -0.02109 -0.02133 2.30812 D59 3.09520 0.00023 0.00000 0.01505 0.01565 3.11086 D60 0.01475 -0.00029 0.00000 -0.00179 -0.00192 0.01282 D61 0.56489 0.00030 0.00000 0.03318 0.02969 0.59458 D62 2.68866 0.00011 0.00000 0.03592 0.03396 2.72262 D63 -1.55073 -0.00011 0.00000 0.01990 0.01778 -1.53294 D64 -1.36829 -0.00007 0.00000 -0.00164 -0.00373 -1.37202 D65 0.75549 -0.00026 0.00000 0.00110 0.00054 0.75602 D66 2.79928 -0.00049 0.00000 -0.01492 -0.01563 2.78365 D67 1.71406 0.00040 0.00000 0.01462 0.01326 1.72732 D68 -2.44535 0.00021 0.00000 0.01736 0.01752 -2.42783 D69 -0.40156 -0.00001 0.00000 0.00134 0.00135 -0.40020 D70 0.25041 0.00012 0.00000 0.00239 0.00184 0.25225 D71 2.77877 0.00071 0.00000 0.00006 -0.00063 2.77815 D72 -0.30696 0.00021 0.00000 -0.01507 -0.01650 -0.32346 D73 0.49243 -0.00050 0.00000 0.01566 0.01370 0.50613 D74 -1.64768 -0.00094 0.00000 0.00066 -0.00271 -1.65039 D75 2.56981 -0.00026 0.00000 0.01381 0.01190 2.58171 D76 -1.30902 -0.00045 0.00000 0.06578 0.06563 -1.24339 D77 -1.55281 -0.00039 0.00000 0.12506 0.12265 -1.43016 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.222287 0.001800 NO RMS Displacement 0.051550 0.001200 NO Predicted change in Energy=-1.958883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455708 0.483731 -0.445865 2 6 0 1.856649 0.357296 0.124413 3 6 0 2.746837 -0.488261 -0.349431 4 6 0 -2.643438 -0.616237 -0.268005 5 6 0 -1.678355 -0.464396 0.614278 6 6 0 -0.680998 0.684097 0.610294 7 1 0 0.450027 1.331152 -1.125594 8 1 0 2.122438 1.032926 0.919143 9 1 0 -1.539668 -1.208831 1.378344 10 1 0 -1.207761 1.611229 0.409293 11 1 0 -0.250100 0.777693 1.599922 12 1 0 0.242570 -0.397014 -1.039405 13 1 0 3.755533 -0.568620 0.006760 14 1 0 2.486016 -1.168957 -1.140575 15 1 0 -2.810697 0.095098 -1.056505 16 1 0 -3.304762 -1.460905 -0.237069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517840 0.000000 3 C 2.490651 1.316029 0.000000 4 C 3.293367 4.620880 5.392409 0.000000 5 C 2.564581 3.662157 4.528977 1.316383 0.000000 6 C 1.564519 2.604329 3.747739 2.512657 1.521109 7 H 1.086364 2.118843 3.031177 3.754638 3.283467 8 H 2.223252 1.076436 2.076816 5.180987 4.096455 9 H 3.189676 3.944624 4.677452 2.068802 1.075739 10 H 2.183959 3.323268 4.541186 2.735233 2.138152 11 H 2.183992 2.606194 3.792657 3.340697 2.134055 12 H 1.083249 2.128075 2.599181 2.995356 2.535579 13 H 3.493015 2.115874 1.072751 6.405044 5.468737 14 H 2.708533 2.079843 1.075771 5.232416 4.573610 15 H 3.345641 4.821558 5.632623 1.075037 2.094456 16 H 4.238672 5.484222 6.130295 1.073207 2.088785 6 7 8 9 10 6 C 0.000000 7 H 2.170531 0.000000 8 H 2.841887 2.658354 0.000000 9 H 2.215940 4.084128 4.318258 0.000000 10 H 1.085105 2.276528 3.418275 3.000326 0.000000 11 H 1.083419 2.867914 2.481439 2.378730 1.740544 12 H 2.177908 1.742705 3.068312 3.111419 2.869708 13 H 4.649339 3.977151 2.462598 5.507292 5.435812 14 H 4.065628 3.224286 3.036926 4.748966 4.876014 15 H 2.767806 3.487825 5.396158 3.040433 2.648890 16 H 3.493308 4.762720 6.083627 2.405964 3.775342 11 12 13 14 15 11 H 0.000000 12 H 2.930649 0.000000 13 H 4.516173 3.669443 0.000000 14 H 4.334294 2.374697 1.813410 0.000000 15 H 3.752225 3.092718 6.684790 5.446106 0.000000 16 H 4.209135 3.789350 7.120631 5.868107 1.826670 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512063 0.155920 -0.617796 2 6 0 1.860515 0.314672 0.060666 3 6 0 2.720950 -0.674018 0.179300 4 6 0 -2.659238 -0.616432 -0.178942 5 6 0 -1.746526 -0.047288 0.579935 6 6 0 -0.675827 0.905765 0.070948 7 1 0 0.608538 0.521773 -1.636143 8 1 0 2.118211 1.300110 0.408833 9 1 0 -1.709210 -0.284330 1.628570 10 1 0 -1.124358 1.602176 -0.629971 11 1 0 -0.305936 1.493801 0.902327 12 1 0 0.279640 -0.900050 -0.683636 13 1 0 3.696170 -0.579119 0.616033 14 1 0 2.467621 -1.662007 -0.162733 15 1 0 -2.725617 -0.419716 -1.233741 16 1 0 -3.376675 -1.304356 0.225799 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5735503 1.5438589 1.4744960 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8505836465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999353 -0.035964 0.000293 -0.000413 Ang= -4.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722570. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682634021 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002731768 0.000261543 -0.002475037 2 6 -0.000776992 0.000226516 -0.000097038 3 6 -0.001383870 -0.005258278 -0.002079166 4 6 -0.000352589 0.000945800 0.001048450 5 6 0.003414420 -0.000495793 -0.000435767 6 6 -0.002496033 -0.000743678 0.002453690 7 1 -0.000527342 0.000517366 0.000382343 8 1 -0.000847781 0.000580437 -0.000136095 9 1 0.000057596 -0.000007187 -0.000009911 10 1 0.000763413 -0.001080491 -0.001023867 11 1 0.000767393 0.000317340 -0.000167242 12 1 -0.000490676 0.001304837 0.000150385 13 1 -0.000721960 0.003095888 0.002927056 14 1 0.000715956 0.000037239 -0.000294660 15 1 -0.000649193 0.000288609 0.000298524 16 1 -0.000204109 0.000009851 -0.000541666 ------------------------------------------------------------------- Cartesian Forces: Max 0.005258278 RMS 0.001462586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001303725 RMS 0.000427421 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00035 0.00831 0.01209 0.01263 0.01612 Eigenvalues --- 0.01804 0.01958 0.02369 0.02587 0.02833 Eigenvalues --- 0.02978 0.03118 0.03988 0.04584 0.05815 Eigenvalues --- 0.05951 0.06425 0.06971 0.07116 0.07847 Eigenvalues --- 0.08996 0.09444 0.10590 0.12528 0.13314 Eigenvalues --- 0.14180 0.15414 0.15685 0.24084 0.25129 Eigenvalues --- 0.28672 0.31579 0.31665 0.32930 0.33712 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.45239 0.565071000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R18 D46 D47 D48 D15 1 0.29660 -0.24839 -0.21669 -0.21242 -0.20378 D13 D14 D18 D12 R8 1 -0.19508 -0.19263 -0.19143 -0.18766 0.18582 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02985 -0.00186 -0.00072 -0.00035 2 R2 -0.15455 0.00275 -0.00105 0.00831 3 R3 -0.00210 -0.00073 -0.00124 0.01209 4 R4 -0.03176 -0.00146 -0.00064 0.01263 5 R5 0.00161 0.00023 -0.00064 0.01612 6 R6 -0.17370 0.14422 0.00053 0.01804 7 R7 -0.00242 -0.00093 0.00053 0.01958 8 R8 -0.16982 0.18582 -0.00103 0.02369 9 R9 -0.00201 0.00011 0.00007 0.02587 10 R10 -0.00210 -0.00035 0.00033 0.02833 11 R11 0.00605 -0.00229 -0.00019 0.02978 12 R12 -0.00205 -0.00004 0.00036 0.03118 13 R13 -0.00204 -0.00023 0.00012 0.03988 14 R14 -0.04367 -0.00203 0.00024 0.04584 15 R15 -0.00842 -0.00037 -0.00028 0.05815 16 R16 -0.03981 -0.00154 0.00009 0.05951 17 R17 -0.00191 -0.00095 0.00115 0.06425 18 R18 -0.30214 0.29660 0.00030 0.06971 19 R19 -0.30570 0.10847 -0.00138 0.07116 20 A1 0.03725 0.01103 0.00136 0.07847 21 A2 0.00255 0.00667 0.00143 0.08996 22 A3 -0.01320 -0.00524 -0.00098 0.09444 23 A4 -0.05197 0.00001 0.00035 0.10590 24 A5 -0.00543 -0.00611 -0.00112 0.12528 25 A6 0.03139 -0.00755 -0.00059 0.13314 26 A7 0.00937 -0.01317 -0.00134 0.14180 27 A8 0.02870 -0.07210 0.00138 0.15414 28 A9 -0.00821 0.01521 0.00172 0.15685 29 A10 0.00444 0.02497 0.00001 0.24084 30 A11 -0.00201 -0.00214 0.00087 0.25129 31 A12 -0.01100 0.02250 -0.00070 0.28672 32 A13 0.01643 -0.03233 0.00016 0.31579 33 A14 -0.02773 0.00151 0.00007 0.31665 34 A15 0.00582 -0.00147 -0.00014 0.32930 35 A16 -0.05588 0.05686 0.00001 0.33712 36 A17 0.00084 0.00221 0.00025 0.33740 37 A18 0.02170 -0.00012 0.00004 0.34986 38 A19 0.00485 -0.00076 0.00007 0.34989 39 A20 -0.00059 -0.02354 -0.00001 0.35180 40 A21 -0.03476 0.03123 0.00012 0.35186 41 A22 -0.00084 0.00090 0.00062 0.45239 42 A23 -0.01248 -0.00330 -0.00070 0.56507 43 A24 0.01328 0.00240 0.000001000.00000 44 A25 0.02224 -0.01818 0.000001000.00000 45 A26 0.01686 -0.04908 0.000001000.00000 46 A27 -0.02536 0.03271 0.000001000.00000 47 A28 0.00548 0.00263 0.000001000.00000 48 A29 -0.00065 0.00236 0.000001000.00000 49 A30 -0.00447 -0.00583 0.000001000.00000 50 A31 0.05311 -0.01970 0.000001000.00000 51 A32 -0.02522 0.00352 0.000001000.00000 52 A33 -0.05890 0.00583 0.000001000.00000 53 A34 -0.02096 0.00655 0.000001000.00000 54 A35 0.04159 0.00037 0.000001000.00000 55 A36 0.00875 0.00468 0.000001000.00000 56 A37 0.03764 -0.04442 0.000001000.00000 57 A38 0.05107 -0.05379 0.000001000.00000 58 A39 0.05692 -0.06169 0.000001000.00000 59 A40 0.04038 -0.05413 0.000001000.00000 60 D1 0.01617 0.03888 0.000001000.00000 61 D2 0.01153 -0.00013 0.000001000.00000 62 D3 -0.00260 0.03677 0.000001000.00000 63 D4 -0.02423 0.05123 0.000001000.00000 64 D5 -0.02887 0.01222 0.000001000.00000 65 D6 -0.04301 0.04913 0.000001000.00000 66 D7 0.00717 0.04318 0.000001000.00000 67 D8 0.00253 0.00417 0.000001000.00000 68 D9 -0.01160 0.04108 0.000001000.00000 69 D10 0.13547 -0.17895 0.000001000.00000 70 D11 0.14416 -0.17650 0.000001000.00000 71 D12 0.18284 -0.18766 0.000001000.00000 72 D13 0.14614 -0.19508 0.000001000.00000 73 D14 0.15483 -0.19263 0.000001000.00000 74 D15 0.19351 -0.20378 0.000001000.00000 75 D16 0.14063 -0.18273 0.000001000.00000 76 D17 0.14932 -0.18028 0.000001000.00000 77 D18 0.18800 -0.19143 0.000001000.00000 78 D19 0.07415 -0.02043 0.000001000.00000 79 D20 0.04000 -0.02657 0.000001000.00000 80 D21 0.08694 -0.01922 0.000001000.00000 81 D22 -0.05225 0.09896 0.000001000.00000 82 D23 0.01137 0.01241 0.000001000.00000 83 D24 -0.01381 0.00310 0.000001000.00000 84 D25 -0.01349 0.01246 0.000001000.00000 85 D26 0.05013 -0.07408 0.000001000.00000 86 D27 0.02495 -0.08339 0.000001000.00000 87 D28 -0.03273 0.10065 0.000001000.00000 88 D29 0.03089 0.01410 0.000001000.00000 89 D30 0.00570 0.00479 0.000001000.00000 90 D31 0.16043 -0.17403 0.000001000.00000 91 D32 0.16674 -0.16737 0.000001000.00000 92 D33 0.14889 -0.14433 0.000001000.00000 93 D34 0.13747 -0.08649 0.000001000.00000 94 D35 0.14378 -0.07984 0.000001000.00000 95 D36 0.12592 -0.05679 0.000001000.00000 96 D37 0.15244 -0.15618 0.000001000.00000 97 D38 0.15876 -0.14953 0.000001000.00000 98 D39 0.14090 -0.12649 0.000001000.00000 99 D40 0.02739 -0.07399 0.000001000.00000 100 D41 0.00952 -0.07640 0.000001000.00000 101 D42 -0.00194 0.00094 0.000001000.00000 102 D43 0.12317 -0.07674 0.000001000.00000 103 D44 0.11914 -0.04503 0.000001000.00000 104 D45 0.10640 -0.04077 0.000001000.00000 105 D46 0.16541 -0.24839 0.000001000.00000 106 D47 0.16138 -0.21669 0.000001000.00000 107 D48 0.14864 -0.21242 0.000001000.00000 108 D49 0.15517 -0.16003 0.000001000.00000 109 D50 0.15114 -0.12833 0.000001000.00000 110 D51 0.13840 -0.12407 0.000001000.00000 111 D52 -0.00911 -0.00260 0.000001000.00000 112 D53 0.01897 -0.06837 0.000001000.00000 113 D54 0.00904 -0.04422 0.000001000.00000 114 D55 -0.01509 0.04409 0.000001000.00000 115 D56 0.01300 -0.02168 0.000001000.00000 116 D57 0.00307 0.00248 0.000001000.00000 117 D58 -0.04823 0.04584 0.000001000.00000 118 D59 -0.02014 -0.01993 0.000001000.00000 119 D60 -0.03007 0.00423 0.000001000.00000 120 D61 0.02918 -0.03481 0.000001000.00000 121 D62 0.01777 -0.03884 0.000001000.00000 122 D63 0.03970 -0.02945 0.000001000.00000 123 D64 -0.00497 0.00786 0.000001000.00000 124 D65 -0.01638 0.00383 0.000001000.00000 125 D66 0.00555 0.01323 0.000001000.00000 126 D67 0.00474 -0.01540 0.000001000.00000 127 D68 -0.00667 -0.01943 0.000001000.00000 128 D69 0.01526 -0.01003 0.000001000.00000 129 D70 -0.00054 -0.00095 0.000001000.00000 130 D71 0.00360 0.01134 0.000001000.00000 131 D72 -0.00575 0.03333 0.000001000.00000 132 D73 0.02790 -0.01977 0.000001000.00000 133 D74 -0.00804 -0.00182 0.000001000.00000 134 D75 -0.05097 -0.00822 0.000001000.00000 135 D76 0.12403 -0.10675 0.000001000.00000 136 D77 0.16003 -0.17926 0.000001000.00000 RFO step: Lambda0=5.672778908D-04 Lambda=-5.55110676D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.05467466 RMS(Int)= 0.00271018 Iteration 2 RMS(Cart)= 0.00198437 RMS(Int)= 0.00143885 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00143883 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86830 -0.00064 0.00000 -0.00545 -0.00203 2.86627 R2 2.95651 0.00095 0.00000 0.00478 0.00074 2.95725 R3 2.05293 0.00017 0.00000 0.00024 0.00024 2.05316 R4 2.04704 -0.00035 0.00000 -0.00224 0.00052 2.04756 R5 2.48693 -0.00016 0.00000 0.00012 0.00103 2.48796 R6 6.92047 -0.00079 0.00000 0.08406 0.08356 7.00403 R7 2.03417 0.00034 0.00000 -0.00019 0.00080 2.03497 R8 10.19018 -0.00026 0.00000 0.11901 0.11775 10.30792 R9 2.02721 0.00006 0.00000 0.00025 0.00025 2.02745 R10 2.03291 0.00002 0.00000 -0.00034 -0.00034 2.03258 R11 2.48760 0.00076 0.00000 -0.00080 0.00059 2.48819 R12 2.03153 0.00007 0.00000 0.00007 0.00007 2.03160 R13 2.02807 0.00010 0.00000 0.00011 0.00011 2.02818 R14 2.87448 -0.00009 0.00000 -0.00415 -0.00006 2.87442 R15 2.03285 0.00008 0.00000 -0.00002 0.00086 2.03371 R16 2.05055 -0.00043 0.00000 -0.00283 0.00012 2.05067 R17 2.04737 0.00018 0.00000 -0.00003 -0.00003 2.04734 R18 8.16033 -0.00074 0.00000 0.21190 0.21116 8.37149 R19 5.42296 -0.00066 0.00000 0.07234 0.07087 5.49384 A1 2.01266 -0.00065 0.00000 -0.00104 -0.00003 2.01264 A2 1.88062 0.00062 0.00000 0.00598 0.00695 1.88756 A3 1.89625 0.00035 0.00000 0.00013 -0.00015 1.89610 A4 1.89514 0.00005 0.00000 -0.00104 -0.00118 1.89396 A5 1.90822 -0.00015 0.00000 -0.00190 -0.00272 1.90550 A6 1.86541 -0.00019 0.00000 -0.00215 -0.00303 1.86238 A7 2.14428 -0.00034 0.00000 0.00025 -0.00035 2.14393 A8 0.60590 0.00058 0.00000 -0.04443 -0.04426 0.56165 A9 2.04093 -0.00015 0.00000 0.00267 0.00366 2.04459 A10 2.16149 -0.00047 0.00000 0.00864 0.00828 2.16977 A11 2.09680 0.00049 0.00000 -0.00277 -0.00315 2.09365 A12 1.85502 -0.00028 0.00000 0.01809 0.01794 1.87296 A13 0.84150 0.00034 0.00000 -0.02296 -0.02274 0.81876 A14 2.17076 -0.00118 0.00000 -0.01079 -0.00775 2.16300 A15 2.10289 0.00094 0.00000 0.00522 0.00392 2.10681 A16 2.77380 -0.00130 0.00000 0.02840 0.02621 2.80002 A17 1.32197 0.00072 0.00000 0.01010 0.01020 1.33217 A18 2.00949 0.00024 0.00000 0.00552 0.00376 2.01325 A19 0.75910 -0.00048 0.00000 -0.01029 -0.00955 0.74954 A20 1.69990 0.00071 0.00000 -0.01064 -0.01129 1.68861 A21 2.25891 -0.00005 0.00000 0.02347 0.02385 2.28276 A22 2.12861 0.00031 0.00000 -0.00113 -0.00127 2.12734 A23 2.12143 0.00009 0.00000 0.00167 0.00178 2.12321 A24 2.03314 -0.00040 0.00000 -0.00054 -0.00051 2.03263 A25 2.27039 0.00049 0.00000 -0.00984 -0.01067 2.25971 A26 0.63903 -0.00003 0.00000 -0.03451 -0.03363 0.60540 A27 1.69696 0.00011 0.00000 0.02509 0.02556 1.72253 A28 2.17248 0.00038 0.00000 -0.00203 -0.00199 2.17050 A29 2.08374 -0.00048 0.00000 0.00156 0.00126 2.08499 A30 2.02621 0.00012 0.00000 0.00012 0.00037 2.02658 A31 1.96217 0.00017 0.00000 -0.01350 -0.01292 1.94924 A32 1.91461 -0.00040 0.00000 0.00058 0.00235 1.91696 A33 1.91636 -0.00023 0.00000 0.00241 0.00114 1.91750 A34 1.90424 0.00006 0.00000 0.00270 0.00173 1.90597 A35 1.90034 0.00016 0.00000 0.00431 0.00323 1.90357 A36 1.86342 0.00026 0.00000 0.00446 0.00534 1.86876 A37 1.09649 0.00014 0.00000 -0.03922 -0.03877 1.05772 A38 1.23931 -0.00017 0.00000 -0.04562 -0.04558 1.19373 A39 0.72310 0.00044 0.00000 -0.03901 -0.03966 0.68344 A40 0.72854 0.00024 0.00000 -0.03709 -0.03557 0.69296 D1 2.44984 -0.00069 0.00000 -0.00370 -0.00527 2.44457 D2 0.64499 -0.00049 0.00000 -0.00457 -0.00767 0.63731 D3 -0.74370 -0.00065 0.00000 -0.00042 -0.00175 -0.74544 D4 -1.71381 -0.00060 0.00000 -0.00125 -0.00158 -1.71539 D5 2.76452 -0.00040 0.00000 -0.00212 -0.00398 2.76054 D6 1.37584 -0.00056 0.00000 0.00203 0.00194 1.37778 D7 0.30127 -0.00031 0.00000 -0.00057 -0.00156 0.29971 D8 -1.50359 -0.00011 0.00000 -0.00143 -0.00396 -1.50755 D9 -2.89227 -0.00027 0.00000 0.00271 0.00197 -2.89030 D10 -2.04046 0.00034 0.00000 -0.12251 -0.12024 -2.16069 D11 2.12059 0.00043 0.00000 -0.11726 -0.11542 2.00517 D12 0.07794 0.00049 0.00000 -0.12442 -0.12398 -0.04604 D13 2.13106 -0.00007 0.00000 -0.12878 -0.12834 2.00272 D14 0.00892 0.00003 0.00000 -0.12352 -0.12352 -0.11461 D15 -2.03373 0.00009 0.00000 -0.13068 -0.13208 -2.16581 D16 0.10176 0.00021 0.00000 -0.12459 -0.12260 -0.02084 D17 -2.02038 0.00031 0.00000 -0.11933 -0.11778 -2.13816 D18 2.22015 0.00036 0.00000 -0.12649 -0.12634 2.09381 D19 2.71261 -0.00072 0.00000 -0.01951 -0.02246 2.69014 D20 0.50244 -0.00003 0.00000 -0.01700 -0.02047 0.48197 D21 -1.54567 0.00009 0.00000 -0.01358 -0.01601 -1.56168 D22 -0.48734 -0.00059 0.00000 0.06406 0.06343 -0.42391 D23 3.09389 0.00054 0.00000 0.01141 0.01173 3.10562 D24 -0.05834 -0.00004 0.00000 0.00543 0.00503 -0.05331 D25 0.24282 -0.00007 0.00000 0.01166 0.01082 0.25365 D26 -2.45913 0.00106 0.00000 -0.04100 -0.04087 -2.50000 D27 0.67183 0.00048 0.00000 -0.04697 -0.04758 0.62425 D28 2.70780 -0.00062 0.00000 0.06052 0.05961 2.76741 D29 0.00585 0.00051 0.00000 0.00786 0.00792 0.01376 D30 3.13681 -0.00007 0.00000 0.00189 0.00121 3.13802 D31 0.46433 -0.00004 0.00000 -0.13344 -0.13391 0.33042 D32 -1.21447 -0.00010 0.00000 -0.11799 -0.12092 -1.33538 D33 2.88818 -0.00016 0.00000 -0.10634 -0.10739 2.78080 D34 -1.28666 -0.00030 0.00000 -0.10368 -0.10224 -1.38889 D35 -2.96546 -0.00036 0.00000 -0.08823 -0.08924 -3.05470 D36 1.13719 -0.00042 0.00000 -0.07658 -0.07571 1.06148 D37 2.45434 -0.00009 0.00000 -0.14055 -0.13942 2.31491 D38 0.77554 -0.00015 0.00000 -0.12509 -0.12642 0.64911 D39 -1.40500 -0.00021 0.00000 -0.11345 -0.11289 -1.51789 D40 0.90057 0.00059 0.00000 -0.03999 -0.04172 0.85884 D41 -2.29148 0.00061 0.00000 -0.03671 -0.03823 -2.32970 D42 0.27754 0.00002 0.00000 0.00284 0.00131 0.27885 D43 -0.93940 -0.00014 0.00000 -0.08833 -0.08866 -1.02806 D44 1.32420 -0.00020 0.00000 -0.06946 -0.06913 1.25507 D45 -2.62803 0.00000 0.00000 -0.06117 -0.06113 -2.68916 D46 0.41650 -0.00094 0.00000 -0.22983 -0.23066 0.18584 D47 2.68010 -0.00100 0.00000 -0.21096 -0.21113 2.46897 D48 -1.27213 -0.00080 0.00000 -0.20268 -0.20313 -1.47526 D49 2.58104 0.00004 0.00000 -0.14160 -0.14129 2.43975 D50 -1.43855 -0.00001 0.00000 -0.12273 -0.12176 -1.56031 D51 0.89241 0.00019 0.00000 -0.11445 -0.11376 0.77865 D52 0.28661 0.00026 0.00000 0.00699 0.00529 0.29190 D53 1.08934 0.00049 0.00000 -0.04080 -0.04109 1.04825 D54 -2.00869 0.00008 0.00000 -0.03069 -0.03180 -2.04049 D55 -0.83177 -0.00004 0.00000 0.03782 0.03679 -0.79498 D56 -0.02903 0.00019 0.00000 -0.00997 -0.00959 -0.03862 D57 -3.12707 -0.00022 0.00000 0.00015 -0.00030 -3.12737 D58 2.30812 0.00002 0.00000 0.03809 0.03727 2.34539 D59 3.11086 0.00025 0.00000 -0.00970 -0.00910 3.10175 D60 0.01282 -0.00015 0.00000 0.00041 0.00018 0.01300 D61 0.59458 0.00027 0.00000 -0.01981 -0.02393 0.57065 D62 2.72262 -0.00008 0.00000 -0.02617 -0.02828 2.69433 D63 -1.53294 0.00034 0.00000 -0.01697 -0.01913 -1.55207 D64 -1.37202 -0.00010 0.00000 0.00067 -0.00209 -1.37410 D65 0.75602 -0.00045 0.00000 -0.00569 -0.00644 0.74958 D66 2.78365 -0.00003 0.00000 0.00351 0.00271 2.78636 D67 1.72732 0.00028 0.00000 -0.00911 -0.01107 1.71625 D68 -2.42783 -0.00008 0.00000 -0.01546 -0.01542 -2.44325 D69 -0.40020 0.00035 0.00000 -0.00627 -0.00627 -0.40647 D70 0.25225 0.00011 0.00000 0.00086 -0.00033 0.25191 D71 2.77815 0.00050 0.00000 0.01634 0.01472 2.79287 D72 -0.32346 0.00012 0.00000 0.02568 0.02332 -0.30015 D73 0.50613 -0.00020 0.00000 -0.01505 -0.01670 0.48943 D74 -1.65039 -0.00018 0.00000 -0.00037 -0.00327 -1.65366 D75 2.58171 -0.00053 0.00000 -0.00930 -0.01095 2.57076 D76 -1.24339 -0.00019 0.00000 -0.09579 -0.09615 -1.33954 D77 -1.43016 -0.00010 0.00000 -0.11957 -0.12173 -1.55189 Item Value Threshold Converged? Maximum Force 0.001304 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.203648 0.001800 NO RMS Displacement 0.055721 0.001200 NO Predicted change in Energy= 1.289125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449964 0.424684 -0.439316 2 6 0 1.867624 0.390650 0.098887 3 6 0 2.779044 -0.450422 -0.343011 4 6 0 -2.674168 -0.560917 -0.278174 5 6 0 -1.701393 -0.471614 0.604670 6 6 0 -0.667996 0.644150 0.633507 7 1 0 0.385604 1.223386 -1.173066 8 1 0 2.128556 1.124367 0.842664 9 1 0 -1.578373 -1.250270 1.337307 10 1 0 -1.163304 1.593991 0.460129 11 1 0 -0.225916 0.691646 1.621472 12 1 0 0.258290 -0.500974 -0.968884 13 1 0 3.794697 -0.468661 0.002233 14 1 0 2.530925 -1.190223 -1.083303 15 1 0 -2.824732 0.187650 -1.034986 16 1 0 -3.358823 -1.387441 -0.280128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516767 0.000000 3 C 2.489920 1.316573 0.000000 4 C 3.279874 4.655699 5.454717 0.000000 5 C 2.553741 3.706373 4.579614 1.316693 0.000000 6 C 1.564912 2.603738 3.746166 2.511588 1.521075 7 H 1.086488 2.123133 3.036310 3.653324 3.223186 8 H 2.225017 1.076861 2.075794 5.211777 4.155997 9 H 3.174273 4.012630 4.738176 2.070207 1.076195 10 H 2.186073 3.281014 4.512956 2.733392 2.139429 11 H 2.185161 2.606103 3.767400 3.342380 2.136374 12 H 1.083523 2.127225 2.597783 3.013300 2.513422 13 H 3.490025 2.112195 1.072883 6.475597 5.529010 14 H 2.711649 2.082474 1.075593 5.304455 4.612826 15 H 3.336861 4.831675 5.682277 1.075075 2.094037 16 H 4.220900 5.533626 6.209298 1.073265 2.090139 6 7 8 9 10 6 C 0.000000 7 H 2.170091 0.000000 8 H 2.845182 2.666618 0.000000 9 H 2.216517 4.034619 4.429999 0.000000 10 H 1.085167 2.281182 3.347122 3.005252 0.000000 11 H 1.083404 2.909664 2.517405 2.383470 1.744029 12 H 2.176458 1.741068 3.069419 3.041922 2.907212 13 H 4.642466 3.983248 2.453587 5.591352 5.389433 14 H 4.067610 3.230474 3.037857 4.769621 4.876613 15 H 2.764737 3.376103 5.379411 3.041184 2.640739 16 H 3.493228 4.651289 6.138499 2.409340 3.775873 11 12 13 14 15 11 H 0.000000 12 H 2.892531 0.000000 13 H 4.487046 3.667464 0.000000 14 H 4.296208 2.377609 1.815533 0.000000 15 H 3.750283 3.159682 6.732266 5.530273 0.000000 16 H 4.213525 3.787310 7.217807 5.947530 1.826465 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501504 0.075539 -0.585611 2 6 0 1.876083 0.325788 0.004719 3 6 0 2.754465 -0.635068 0.201096 4 6 0 -2.686479 -0.581666 -0.182597 5 6 0 -1.768526 -0.025205 0.579895 6 6 0 -0.665396 0.888254 0.067677 7 1 0 0.538994 0.316137 -1.644461 8 1 0 2.138209 1.347009 0.223871 9 1 0 -1.746174 -0.251108 1.631877 10 1 0 -1.082600 1.580363 -0.656557 11 1 0 -0.285403 1.480586 0.891396 12 1 0 0.281493 -0.983014 -0.514322 13 1 0 3.742260 -0.473678 0.587477 14 1 0 2.504456 -1.659561 -0.010588 15 1 0 -2.736755 -0.393710 -1.239920 16 1 0 -3.424390 -1.248880 0.220154 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0827548 1.5182699 1.4563343 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7158992829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 0.023976 -0.000596 0.000653 Ang= 2.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722626. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682735444 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002288352 0.000139397 -0.002969763 2 6 -0.000083239 0.000478952 -0.000647901 3 6 -0.001307335 -0.004650326 -0.000353907 4 6 -0.000318273 0.001058916 0.001427626 5 6 0.002433451 -0.000297434 -0.000727671 6 6 -0.002371447 -0.001314604 0.002121682 7 1 -0.000381181 0.000322252 0.000357495 8 1 -0.001254159 0.000338957 -0.000261443 9 1 0.000041905 0.000272943 -0.000187844 10 1 0.001154536 -0.000928189 -0.000519796 11 1 0.000510638 0.000066893 -0.000219401 12 1 0.000014924 0.001202834 0.000398915 13 1 -0.000579953 0.002928504 0.001970501 14 1 0.000630936 0.000102120 -0.000297140 15 1 -0.000617414 0.000199689 0.000266955 16 1 -0.000161741 0.000079096 -0.000358308 ------------------------------------------------------------------- Cartesian Forces: Max 0.004650326 RMS 0.001294375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001219520 RMS 0.000405120 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00052 0.00290 0.01012 0.01128 0.01568 Eigenvalues --- 0.01742 0.01862 0.02233 0.02535 0.02726 Eigenvalues --- 0.02881 0.03039 0.03930 0.04517 0.05793 Eigenvalues --- 0.05843 0.06479 0.06935 0.07401 0.07839 Eigenvalues --- 0.09001 0.09499 0.10691 0.12619 0.13475 Eigenvalues --- 0.14436 0.15524 0.15596 0.23917 0.25157 Eigenvalues --- 0.28914 0.31276 0.31816 0.33001 0.33712 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.44962 0.565271000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R18 D46 D47 D48 D15 1 0.27852 -0.26672 -0.23384 -0.22709 -0.19490 D77 D18 D14 D13 D12 1 -0.19296 -0.18644 -0.18634 -0.18500 -0.18027 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03141 -0.00123 -0.00001 -0.00052 2 R2 -0.16897 -0.00010 -0.00230 0.00290 3 R3 -0.00200 -0.00059 0.00065 0.01012 4 R4 -0.03784 -0.00070 0.00004 0.01128 5 R5 0.00159 0.00030 -0.00036 0.01568 6 R6 -0.16601 0.12689 0.00044 0.01742 7 R7 -0.00343 -0.00041 0.00038 0.01862 8 R8 -0.13881 0.16756 0.00064 0.02233 9 R9 -0.00211 0.00020 -0.00003 0.02535 10 R10 -0.00214 -0.00050 0.00039 0.02726 11 R11 0.00676 -0.00109 -0.00009 0.02881 12 R12 -0.00211 -0.00005 0.00004 0.03039 13 R13 -0.00213 -0.00013 0.00028 0.03930 14 R14 -0.04686 -0.00010 -0.00018 0.04517 15 R15 -0.01000 -0.00018 0.00036 0.05793 16 R16 -0.04654 -0.00090 -0.00083 0.05843 17 R17 -0.00183 -0.00086 0.00082 0.06479 18 R18 -0.29558 0.27852 -0.00088 0.06935 19 R19 -0.31424 0.09786 0.00061 0.07401 20 A1 0.03902 0.00627 0.00134 0.07839 21 A2 -0.00346 0.00787 0.00079 0.09001 22 A3 -0.01315 -0.00486 -0.00089 0.09499 23 A4 -0.05154 0.00018 0.00067 0.10691 24 A5 -0.00287 -0.00542 -0.00114 0.12619 25 A6 0.03243 -0.00472 -0.00050 0.13475 26 A7 0.01551 -0.01098 -0.00125 0.14436 27 A8 0.02338 -0.06522 0.00182 0.15524 28 A9 -0.01159 0.01329 0.00028 0.15596 29 A10 0.01082 0.01862 -0.00014 0.23917 30 A11 -0.00474 -0.00222 0.00123 0.25157 31 A12 -0.01143 0.02004 -0.00067 0.28914 32 A13 0.01198 -0.03052 -0.00016 0.31276 33 A14 -0.02832 0.00333 0.00011 0.31816 34 A15 0.00488 -0.00217 -0.00022 0.33001 35 A16 -0.05064 0.04179 0.00001 0.33712 36 A17 0.00101 0.00710 0.00003 0.33740 37 A18 0.02311 -0.00130 0.00004 0.34986 38 A19 -0.00100 -0.00520 0.00002 0.34989 39 A20 0.00077 -0.01961 0.00000 0.35180 40 A21 -0.03298 0.03133 0.00006 0.35186 41 A22 -0.00210 0.00183 -0.00036 0.44962 42 A23 -0.01065 -0.00258 -0.00064 0.56527 43 A24 0.01271 0.00076 0.000001000.00000 44 A25 0.02978 -0.01579 0.000001000.00000 45 A26 0.00852 -0.04771 0.000001000.00000 46 A27 -0.02634 0.03400 0.000001000.00000 47 A28 0.01122 0.00575 0.000001000.00000 48 A29 -0.00318 -0.00079 0.000001000.00000 49 A30 -0.00770 -0.00573 0.000001000.00000 50 A31 0.05712 -0.01416 0.000001000.00000 51 A32 -0.02840 0.00314 0.000001000.00000 52 A33 -0.05636 0.00106 0.000001000.00000 53 A34 -0.02164 0.00679 0.000001000.00000 54 A35 0.04456 -0.00098 0.000001000.00000 55 A36 0.00300 0.00498 0.000001000.00000 56 A37 0.03749 -0.04368 0.000001000.00000 57 A38 0.05115 -0.05601 0.000001000.00000 58 A39 0.05340 -0.05868 0.000001000.00000 59 A40 0.03166 -0.05151 0.000001000.00000 60 D1 0.02621 0.01631 0.000001000.00000 61 D2 0.02203 -0.01697 0.000001000.00000 62 D3 0.00632 0.01850 0.000001000.00000 63 D4 -0.01685 0.02674 0.000001000.00000 64 D5 -0.02103 -0.00654 0.000001000.00000 65 D6 -0.03674 0.02893 0.000001000.00000 66 D7 0.01264 0.02280 0.000001000.00000 67 D8 0.00847 -0.01048 0.000001000.00000 68 D9 -0.00725 0.02499 0.000001000.00000 69 D10 0.12285 -0.17037 0.000001000.00000 70 D11 0.13172 -0.17170 0.000001000.00000 71 D12 0.17851 -0.18027 0.000001000.00000 72 D13 0.13988 -0.18500 0.000001000.00000 73 D14 0.14875 -0.18634 0.000001000.00000 74 D15 0.19554 -0.19490 0.000001000.00000 75 D16 0.13119 -0.17654 0.000001000.00000 76 D17 0.14007 -0.17788 0.000001000.00000 77 D18 0.18686 -0.18644 0.000001000.00000 78 D19 0.08828 -0.03610 0.000001000.00000 79 D20 0.05016 -0.03699 0.000001000.00000 80 D21 0.09467 -0.03183 0.000001000.00000 81 D22 -0.04660 0.09089 0.000001000.00000 82 D23 0.01012 0.01699 0.000001000.00000 83 D24 -0.01389 0.00664 0.000001000.00000 84 D25 -0.01157 0.01126 0.000001000.00000 85 D26 0.04515 -0.06263 0.000001000.00000 86 D27 0.02115 -0.07298 0.000001000.00000 87 D28 -0.02601 0.08823 0.000001000.00000 88 D29 0.03071 0.01434 0.000001000.00000 89 D30 0.00670 0.00399 0.000001000.00000 90 D31 0.16062 -0.17984 0.000001000.00000 91 D32 0.17446 -0.17947 0.000001000.00000 92 D33 0.15281 -0.15054 0.000001000.00000 93 D34 0.13637 -0.10110 0.000001000.00000 94 D35 0.15020 -0.10073 0.000001000.00000 95 D36 0.12856 -0.07180 0.000001000.00000 96 D37 0.14839 -0.16317 0.000001000.00000 97 D38 0.16222 -0.16280 0.000001000.00000 98 D39 0.14058 -0.13387 0.000001000.00000 99 D40 0.02565 -0.07020 0.000001000.00000 100 D41 0.00696 -0.06835 0.000001000.00000 101 D42 0.00168 -0.00196 0.000001000.00000 102 D43 0.12826 -0.09098 0.000001000.00000 103 D44 0.12453 -0.05810 0.000001000.00000 104 D45 0.11366 -0.05135 0.000001000.00000 105 D46 0.16955 -0.26672 0.000001000.00000 106 D47 0.16583 -0.23384 0.000001000.00000 107 D48 0.15496 -0.22709 0.000001000.00000 108 D49 0.15568 -0.16447 0.000001000.00000 109 D50 0.15195 -0.13159 0.000001000.00000 110 D51 0.14108 -0.12484 0.000001000.00000 111 D52 -0.00520 -0.00140 0.000001000.00000 112 D53 0.01490 -0.06270 0.000001000.00000 113 D54 0.00704 -0.04446 0.000001000.00000 114 D55 -0.00866 0.04604 0.000001000.00000 115 D56 0.01143 -0.01526 0.000001000.00000 116 D57 0.00358 0.00299 0.000001000.00000 117 D58 -0.04446 0.04638 0.000001000.00000 118 D59 -0.02437 -0.01492 0.000001000.00000 119 D60 -0.03222 0.00333 0.000001000.00000 120 D61 0.04121 -0.04277 0.000001000.00000 121 D62 0.02808 -0.04345 0.000001000.00000 122 D63 0.04463 -0.03421 0.000001000.00000 123 D64 0.00162 0.00047 0.000001000.00000 124 D65 -0.01151 -0.00021 0.000001000.00000 125 D66 0.00504 0.00902 0.000001000.00000 126 D67 0.00934 -0.01709 0.000001000.00000 127 D68 -0.00379 -0.01777 0.000001000.00000 128 D69 0.01276 -0.00854 0.000001000.00000 129 D70 0.00244 -0.00269 0.000001000.00000 130 D71 0.01400 0.01297 0.000001000.00000 131 D72 0.00623 0.02941 0.000001000.00000 132 D73 0.03378 -0.03066 0.000001000.00000 133 D74 -0.00480 -0.01951 0.000001000.00000 134 D75 -0.04777 -0.02474 0.000001000.00000 135 D76 0.12582 -0.11587 0.000001000.00000 136 D77 0.16578 -0.19296 0.000001000.00000 RFO step: Lambda0=1.196934888D-07 Lambda=-1.43957137D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04629039 RMS(Int)= 0.00199326 Iteration 2 RMS(Cart)= 0.00147275 RMS(Int)= 0.00069456 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00069455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86627 -0.00079 0.00000 -0.00919 -0.00878 2.85750 R2 2.95725 0.00096 0.00000 0.00428 0.00530 2.96255 R3 2.05316 0.00002 0.00000 0.00102 0.00102 2.05418 R4 2.04756 -0.00043 0.00000 -0.00115 -0.00107 2.04650 R5 2.48796 -0.00066 0.00000 -0.00133 -0.00021 2.48776 R6 7.00403 -0.00044 0.00000 -0.05852 -0.05944 6.94459 R7 2.03497 0.00009 0.00000 0.00060 0.00056 2.03553 R8 10.30792 -0.00006 0.00000 -0.03228 -0.03303 10.27489 R9 2.02745 0.00004 0.00000 0.00022 0.00022 2.02768 R10 2.03258 -0.00001 0.00000 -0.00033 -0.00033 2.03225 R11 2.48819 0.00013 0.00000 0.00277 0.00358 2.49177 R12 2.03160 0.00004 0.00000 0.00008 0.00008 2.03168 R13 2.02818 0.00004 0.00000 0.00039 0.00039 2.02856 R14 2.87442 -0.00021 0.00000 -0.00373 -0.00351 2.87091 R15 2.03371 -0.00013 0.00000 -0.00071 -0.00057 2.03315 R16 2.05067 -0.00052 0.00000 -0.00172 -0.00172 2.04895 R17 2.04734 0.00001 0.00000 0.00074 0.00074 2.04808 R18 8.37149 -0.00083 0.00000 -0.03726 -0.03703 8.33445 R19 5.49384 -0.00064 0.00000 -0.01858 -0.01818 5.47565 A1 2.01264 -0.00057 0.00000 -0.03382 -0.03463 1.97800 A2 1.88756 0.00044 0.00000 0.00308 0.00303 1.89060 A3 1.89610 0.00027 0.00000 0.01436 0.01507 1.91116 A4 1.89396 0.00016 0.00000 0.00002 -0.00033 1.89363 A5 1.90550 -0.00011 0.00000 0.01013 0.01048 1.91598 A6 1.86238 -0.00017 0.00000 0.00915 0.00884 1.87122 A7 2.14393 -0.00022 0.00000 0.03174 0.03499 2.17893 A8 0.56165 0.00053 0.00000 0.03327 0.03396 0.59560 A9 2.04459 -0.00024 0.00000 -0.03188 -0.03376 2.01083 A10 2.16977 -0.00027 0.00000 -0.03246 -0.03335 2.13642 A11 2.09365 0.00046 0.00000 0.00127 -0.00041 2.09324 A12 1.87296 -0.00042 0.00000 -0.00473 -0.00400 1.86896 A13 0.81876 0.00018 0.00000 0.00060 0.00114 0.81990 A14 2.16300 -0.00100 0.00000 -0.01972 -0.02007 2.14293 A15 2.10681 0.00077 0.00000 0.01079 0.01057 2.11738 A16 2.80002 -0.00122 0.00000 -0.04655 -0.04730 2.75272 A17 1.33217 0.00072 0.00000 0.02443 0.02506 1.35723 A18 2.01325 0.00022 0.00000 0.00908 0.00960 2.02286 A19 0.74954 -0.00061 0.00000 -0.03890 -0.04000 0.70954 A20 1.68861 0.00069 0.00000 0.02394 0.02384 1.71245 A21 2.28276 0.00004 0.00000 0.00516 0.00571 2.28847 A22 2.12734 0.00026 0.00000 -0.00496 -0.00496 2.12237 A23 2.12321 0.00014 0.00000 0.00777 0.00831 2.13152 A24 2.03263 -0.00040 0.00000 -0.00281 -0.00335 2.02929 A25 2.25971 0.00064 0.00000 0.01655 0.01675 2.27646 A26 0.60540 -0.00019 0.00000 -0.00161 -0.00151 0.60389 A27 1.72253 0.00010 0.00000 -0.00058 -0.00093 1.72159 A28 2.17050 0.00058 0.00000 -0.01113 -0.01072 2.15977 A29 2.08499 -0.00057 0.00000 0.00240 0.00208 2.08707 A30 2.02658 0.00001 0.00000 0.00971 0.00940 2.03597 A31 1.94924 0.00039 0.00000 0.01438 0.01488 1.96412 A32 1.91696 -0.00042 0.00000 -0.00734 -0.00751 1.90945 A33 1.91750 -0.00016 0.00000 -0.00721 -0.00722 1.91028 A34 1.90597 -0.00002 0.00000 -0.00524 -0.00560 1.90037 A35 1.90357 -0.00003 0.00000 0.00552 0.00526 1.90883 A36 1.86876 0.00023 0.00000 -0.00068 -0.00045 1.86831 A37 1.05772 0.00028 0.00000 -0.01094 -0.01182 1.04590 A38 1.19373 -0.00015 0.00000 -0.01415 -0.01408 1.17965 A39 0.68344 0.00041 0.00000 0.01950 0.01994 0.70338 A40 0.69296 0.00015 0.00000 0.00540 0.00556 0.69852 D1 2.44457 -0.00069 0.00000 -0.11978 -0.11953 2.32504 D2 0.63731 -0.00066 0.00000 -0.02054 -0.02030 0.61701 D3 -0.74544 -0.00066 0.00000 -0.09295 -0.09212 -0.83756 D4 -1.71539 -0.00053 0.00000 -0.14031 -0.14050 -1.85589 D5 2.76054 -0.00050 0.00000 -0.04107 -0.04127 2.71927 D6 1.37778 -0.00050 0.00000 -0.11348 -0.11308 1.26470 D7 0.29971 -0.00035 0.00000 -0.12038 -0.12029 0.17942 D8 -1.50755 -0.00032 0.00000 -0.02114 -0.02105 -1.52860 D9 -2.89030 -0.00032 0.00000 -0.09355 -0.09287 -2.98318 D10 -2.16069 0.00019 0.00000 0.03554 0.03529 -2.12540 D11 2.00517 0.00023 0.00000 0.03764 0.03771 2.04288 D12 -0.04604 0.00029 0.00000 0.04712 0.04688 0.00084 D13 2.00272 -0.00012 0.00000 0.05459 0.05453 2.05724 D14 -0.11461 -0.00007 0.00000 0.05669 0.05695 -0.05766 D15 -2.16581 -0.00001 0.00000 0.06617 0.06612 -2.09969 D16 -0.02084 0.00005 0.00000 0.03820 0.03839 0.01755 D17 -2.13816 0.00010 0.00000 0.04031 0.04082 -2.09735 D18 2.09381 0.00015 0.00000 0.04979 0.04998 2.14380 D19 2.69014 -0.00067 0.00000 -0.01309 -0.01379 2.67635 D20 0.48197 -0.00006 0.00000 0.01275 0.01240 0.49437 D21 -1.56168 -0.00010 0.00000 0.00253 0.00236 -1.55932 D22 -0.42391 -0.00069 0.00000 -0.03975 -0.03955 -0.46346 D23 3.10562 0.00035 0.00000 0.01227 0.01321 3.11884 D24 -0.05331 -0.00009 0.00000 0.02270 0.02414 -0.02917 D25 0.25365 -0.00015 0.00000 0.00420 0.00139 0.25504 D26 -2.50000 0.00090 0.00000 0.05623 0.05415 -2.44585 D27 0.62425 0.00045 0.00000 0.06665 0.06508 0.68933 D28 2.76741 -0.00070 0.00000 -0.06646 -0.06735 2.70007 D29 0.01376 0.00034 0.00000 -0.01444 -0.01459 -0.00082 D30 3.13802 -0.00011 0.00000 -0.00401 -0.00366 3.13436 D31 0.33042 -0.00017 0.00000 -0.01697 -0.01672 0.31369 D32 -1.33538 -0.00024 0.00000 0.02787 0.02811 -1.30728 D33 2.78080 -0.00024 0.00000 0.00689 0.00710 2.78789 D34 -1.38889 -0.00039 0.00000 -0.14218 -0.14115 -1.53005 D35 -3.05470 -0.00046 0.00000 -0.09734 -0.09632 3.13217 D36 1.06148 -0.00046 0.00000 -0.11832 -0.11733 0.94415 D37 2.31491 -0.00016 0.00000 -0.08223 -0.08259 2.23232 D38 0.64911 -0.00023 0.00000 -0.03739 -0.03776 0.61136 D39 -1.51789 -0.00023 0.00000 -0.05836 -0.05877 -1.57666 D40 0.85884 0.00043 0.00000 0.04655 0.04594 0.90478 D41 -2.32970 0.00045 0.00000 0.07350 0.07300 -2.25671 D42 0.27885 -0.00004 0.00000 0.00385 0.00358 0.28243 D43 -1.02806 -0.00026 0.00000 -0.11722 -0.11808 -1.14614 D44 1.25507 -0.00026 0.00000 -0.12697 -0.12750 1.12757 D45 -2.68916 0.00001 0.00000 -0.09501 -0.09482 -2.78398 D46 0.18584 -0.00081 0.00000 -0.09133 -0.09158 0.09426 D47 2.46897 -0.00081 0.00000 -0.10108 -0.10101 2.36796 D48 -1.47526 -0.00054 0.00000 -0.06912 -0.06833 -1.54359 D49 2.43975 0.00004 0.00000 -0.06702 -0.06764 2.37211 D50 -1.56031 0.00004 0.00000 -0.07677 -0.07706 -1.63737 D51 0.77865 0.00031 0.00000 -0.04481 -0.04438 0.73427 D52 0.29190 0.00019 0.00000 0.02786 0.02698 0.31888 D53 1.04825 0.00030 0.00000 0.02252 0.02120 1.06945 D54 -2.04049 -0.00007 0.00000 -0.00088 -0.00173 -2.04223 D55 -0.79498 0.00004 0.00000 0.02309 0.02339 -0.77159 D56 -0.03862 0.00014 0.00000 0.01775 0.01761 -0.02101 D57 -3.12737 -0.00023 0.00000 -0.00564 -0.00532 -3.13269 D58 2.34539 0.00004 0.00000 0.02337 0.02306 2.36845 D59 3.10175 0.00015 0.00000 0.01803 0.01727 3.11902 D60 0.01300 -0.00022 0.00000 -0.00536 -0.00566 0.00734 D61 0.57065 0.00029 0.00000 0.03033 0.03054 0.60119 D62 2.69433 0.00001 0.00000 0.02693 0.02694 2.72127 D63 -1.55207 0.00026 0.00000 0.02628 0.02620 -1.52587 D64 -1.37410 -0.00007 0.00000 -0.01289 -0.01260 -1.38671 D65 0.74958 -0.00035 0.00000 -0.01630 -0.01621 0.73337 D66 2.78636 -0.00010 0.00000 -0.01694 -0.01695 2.76941 D67 1.71625 0.00026 0.00000 0.00962 0.00953 1.72578 D68 -2.44325 -0.00002 0.00000 0.00621 0.00593 -2.43733 D69 -0.40647 0.00023 0.00000 0.00557 0.00519 -0.40128 D70 0.25191 0.00009 0.00000 0.00384 0.00337 0.25529 D71 2.79287 0.00061 0.00000 0.03200 0.03152 2.82438 D72 -0.30015 0.00026 0.00000 0.01110 0.01077 -0.28938 D73 0.48943 -0.00026 0.00000 0.00055 -0.00002 0.48940 D74 -1.65366 -0.00047 0.00000 -0.00917 -0.01002 -1.66368 D75 2.57076 -0.00055 0.00000 -0.01254 -0.01302 2.55774 D76 -1.33954 -0.00028 0.00000 -0.05316 -0.05360 -1.39314 D77 -1.55189 -0.00033 0.00000 0.04280 0.04262 -1.50927 Item Value Threshold Converged? Maximum Force 0.001220 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.203380 0.001800 NO RMS Displacement 0.046648 0.001200 NO Predicted change in Energy=-8.955697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445533 0.461937 -0.493354 2 6 0 1.852085 0.400304 0.058307 3 6 0 2.760576 -0.484414 -0.295241 4 6 0 -2.675901 -0.564179 -0.251687 5 6 0 -1.669518 -0.500886 0.597936 6 6 0 -0.649953 0.625251 0.616137 7 1 0 0.380587 1.310468 -1.169672 8 1 0 2.096929 1.164289 0.777086 9 1 0 -1.526064 -1.293384 1.311321 10 1 0 -1.166295 1.568384 0.476465 11 1 0 -0.174845 0.664260 1.589465 12 1 0 0.246563 -0.428649 -1.076508 13 1 0 3.756806 -0.485150 0.103329 14 1 0 2.538307 -1.260465 -1.005780 15 1 0 -2.844854 0.205326 -0.983255 16 1 0 -3.369956 -1.383092 -0.254549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512122 0.000000 3 C 2.508834 1.316464 0.000000 4 C 3.294643 4.639933 5.437237 0.000000 5 C 2.567369 3.674919 4.519267 1.318587 0.000000 6 C 1.567715 2.573319 3.700496 2.504462 1.519220 7 H 1.087028 2.121705 3.106537 3.701232 3.257050 8 H 2.198733 1.077157 2.075700 5.179371 4.122018 9 H 3.197687 3.981270 4.648737 2.072887 1.075895 10 H 2.182376 3.263416 4.497757 2.712368 2.133042 11 H 2.182644 2.553931 3.672637 3.339788 2.138865 12 H 1.082959 2.133698 2.633201 3.039653 2.545652 13 H 3.495358 2.100956 1.073002 6.442981 5.448842 14 H 2.758433 2.088381 1.075418 5.314268 4.566690 15 H 3.336540 4.814987 5.689459 1.075117 2.092921 16 H 4.244893 5.527032 6.196184 1.073470 2.096785 6 7 8 9 10 6 C 0.000000 7 H 2.172705 0.000000 8 H 2.803895 2.599435 0.000000 9 H 2.220814 4.070711 4.410402 0.000000 10 H 1.084258 2.273572 3.301863 3.002688 0.000000 11 H 1.083797 2.887720 2.463929 2.394896 1.743325 12 H 2.186205 1.746759 3.065472 3.097047 2.897590 13 H 4.573345 4.030338 2.435115 5.479161 5.347256 14 H 4.043704 3.360404 3.041851 4.678585 4.891167 15 H 2.748087 3.414610 5.332882 3.041450 2.608883 16 H 3.491411 4.707365 6.118844 2.420730 3.755225 11 12 13 14 15 11 H 0.000000 12 H 2.911948 0.000000 13 H 4.357479 3.703648 0.000000 14 H 4.219130 2.439060 1.820982 0.000000 15 H 3.736102 3.157131 6.726019 5.579200 0.000000 16 H 4.219096 3.829593 7.192017 5.957093 1.824779 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501649 0.167955 -0.633391 2 6 0 1.863465 0.314949 0.007205 3 6 0 2.728430 -0.664278 0.168534 4 6 0 -2.692583 -0.530874 -0.229419 5 6 0 -1.739029 -0.124090 0.585403 6 6 0 -0.646698 0.852926 0.185049 7 1 0 0.538082 0.620091 -1.621255 8 1 0 2.115689 1.312728 0.325145 9 1 0 -1.695703 -0.512188 1.587926 10 1 0 -1.086486 1.647615 -0.407127 11 1 0 -0.231484 1.312124 1.074628 12 1 0 0.277856 -0.882797 -0.769915 13 1 0 3.695473 -0.518375 0.609978 14 1 0 2.497332 -1.669846 -0.134701 15 1 0 -2.761764 -0.170627 -1.240019 16 1 0 -3.440403 -1.238262 0.075057 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9315905 1.5291366 1.4757495 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9442343401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997918 -0.064468 -0.001189 0.001320 Ang= -7.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683713634 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002124848 -0.000497555 -0.001797950 2 6 0.000090893 0.001096459 0.001075410 3 6 -0.002095526 -0.002282375 -0.000683925 4 6 0.001362491 0.000743528 0.002189337 5 6 -0.000652639 -0.000272695 -0.002570003 6 6 -0.001932035 -0.000537451 0.001129651 7 1 -0.000246073 -0.000570309 0.000203508 8 1 0.000964636 0.000107484 -0.000340653 9 1 0.000604245 0.000184188 -0.000377075 10 1 0.000621653 -0.000286183 -0.000268638 11 1 -0.000234823 -0.000203286 -0.000387996 12 1 -0.000335740 0.000785822 0.000460244 13 1 -0.000342803 0.001363276 0.001011331 14 1 0.000316559 0.000274157 -0.000024526 15 1 -0.000764041 0.000281050 0.000277491 16 1 0.000518356 -0.000186111 0.000103793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002570003 RMS 0.001000214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001771782 RMS 0.000368387 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00053 0.00278 0.01022 0.01221 0.01586 Eigenvalues --- 0.01763 0.01915 0.02268 0.02476 0.02732 Eigenvalues --- 0.02850 0.03100 0.03986 0.04525 0.05807 Eigenvalues --- 0.05881 0.06452 0.06893 0.07442 0.07826 Eigenvalues --- 0.08888 0.09790 0.10661 0.12548 0.13443 Eigenvalues --- 0.14282 0.15394 0.15507 0.24028 0.25063 Eigenvalues --- 0.28714 0.31158 0.31762 0.32986 0.33712 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.44338 0.564431000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 D47 D48 D15 1 0.27881 -0.27305 0.24445 0.22824 0.18802 D77 D14 D18 D31 D13 1 0.18080 0.18003 0.17956 0.17876 0.17848 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03010 0.00294 -0.00018 -0.00053 2 R2 -0.17370 0.00050 -0.00096 0.00278 3 R3 -0.00201 0.00071 -0.00001 0.01022 4 R4 -0.03527 0.00115 -0.00002 0.01221 5 R5 0.00005 0.00000 -0.00023 0.01586 6 R6 -0.16076 -0.12012 0.00017 0.01763 7 R7 -0.00404 0.00043 0.00026 0.01915 8 R8 -0.13582 -0.17102 -0.00055 0.02268 9 R9 -0.00212 -0.00025 -0.00004 0.02476 10 R10 -0.00213 0.00068 0.00007 0.02732 11 R11 0.00746 0.00137 -0.00021 0.02850 12 R12 -0.00212 -0.00001 -0.00009 0.03100 13 R13 -0.00215 0.00019 -0.00027 0.03986 14 R14 -0.04290 0.00129 0.00003 0.04525 15 R15 -0.01105 0.00041 0.00009 0.05807 16 R16 -0.04477 0.00134 -0.00028 0.05881 17 R17 -0.00184 0.00093 -0.00070 0.06452 18 R18 -0.29151 -0.27305 -0.00028 0.06893 19 R19 -0.31553 -0.09414 0.00030 0.07442 20 A1 0.04309 -0.00365 -0.00061 0.07826 21 A2 -0.00317 -0.00957 0.00017 0.08888 22 A3 -0.01559 0.00381 -0.00114 0.09790 23 A4 -0.05301 -0.00134 -0.00010 0.10661 24 A5 -0.00338 0.00608 0.00073 0.12548 25 A6 0.03157 0.00486 -0.00051 0.13443 26 A7 0.01931 0.01037 -0.00204 0.14282 27 A8 0.02059 0.06116 0.00119 0.15394 28 A9 -0.01360 -0.01082 0.00127 0.15507 29 A10 0.01298 -0.01639 -0.00021 0.24028 30 A11 -0.00605 0.00039 0.00098 0.25063 31 A12 -0.01190 -0.02055 0.00003 0.28714 32 A13 0.01166 0.03315 -0.00020 0.31158 33 A14 -0.02491 0.00157 -0.00032 0.31762 34 A15 0.00295 0.00021 -0.00048 0.32986 35 A16 -0.04579 -0.03464 -0.00013 0.33712 36 A17 -0.00099 -0.01145 -0.00069 0.33740 37 A18 0.02183 -0.00175 0.00026 0.34986 38 A19 0.00223 0.01246 -0.00010 0.34989 39 A20 0.00096 0.01553 0.00016 0.35180 40 A21 -0.03515 -0.03245 -0.00013 0.35186 41 A22 -0.00176 -0.00149 -0.00203 0.44338 42 A23 -0.01230 0.00271 0.00060 0.56443 43 A24 0.01401 -0.00122 0.000001000.00000 44 A25 0.02860 0.01300 0.000001000.00000 45 A26 0.01033 0.04766 0.000001000.00000 46 A27 -0.02589 -0.03184 0.000001000.00000 47 A28 0.00967 -0.00423 0.000001000.00000 48 A29 -0.00245 0.00016 0.000001000.00000 49 A30 -0.00700 0.00445 0.000001000.00000 50 A31 0.05825 0.01466 0.000001000.00000 51 A32 -0.02570 -0.00228 0.000001000.00000 52 A33 -0.05811 -0.00097 0.000001000.00000 53 A34 -0.02397 -0.00762 0.000001000.00000 54 A35 0.04351 0.00028 0.000001000.00000 55 A36 0.00367 -0.00507 0.000001000.00000 56 A37 0.03833 0.04659 0.000001000.00000 57 A38 0.05114 0.05634 0.000001000.00000 58 A39 0.05206 0.05667 0.000001000.00000 59 A40 0.03355 0.05041 0.000001000.00000 60 D1 0.02883 0.00166 0.000001000.00000 61 D2 0.02144 0.01593 0.000001000.00000 62 D3 0.00974 -0.00130 0.000001000.00000 63 D4 -0.01279 -0.00901 0.000001000.00000 64 D5 -0.02018 0.00526 0.000001000.00000 65 D6 -0.03188 -0.01197 0.000001000.00000 66 D7 0.01458 -0.00649 0.000001000.00000 67 D8 0.00719 0.00778 0.000001000.00000 68 D9 -0.00451 -0.00945 0.000001000.00000 69 D10 0.12360 0.16313 0.000001000.00000 70 D11 0.13336 0.16467 0.000001000.00000 71 D12 0.17717 0.17266 0.000001000.00000 72 D13 0.13689 0.17848 0.000001000.00000 73 D14 0.14665 0.18003 0.000001000.00000 74 D15 0.19046 0.18802 0.000001000.00000 75 D16 0.13125 0.17003 0.000001000.00000 76 D17 0.14101 0.17157 0.000001000.00000 77 D18 0.18482 0.17956 0.000001000.00000 78 D19 0.08825 0.03363 0.000001000.00000 79 D20 0.04681 0.03146 0.000001000.00000 80 D21 0.09384 0.02702 0.000001000.00000 81 D22 -0.03931 -0.07932 0.000001000.00000 82 D23 0.01188 -0.01240 0.000001000.00000 83 D24 -0.01309 -0.00799 0.000001000.00000 84 D25 -0.00644 -0.00778 0.000001000.00000 85 D26 0.04476 0.05915 0.000001000.00000 86 D27 0.01978 0.06355 0.000001000.00000 87 D28 -0.01932 -0.07611 0.000001000.00000 88 D29 0.03187 -0.00918 0.000001000.00000 89 D30 0.00689 -0.00478 0.000001000.00000 90 D31 0.16071 0.17876 0.000001000.00000 91 D32 0.17430 0.16802 0.000001000.00000 92 D33 0.15345 0.14632 0.000001000.00000 93 D34 0.13847 0.12284 0.000001000.00000 94 D35 0.15207 0.11210 0.000001000.00000 95 D36 0.13121 0.09040 0.000001000.00000 96 D37 0.14937 0.17658 0.000001000.00000 97 D38 0.16296 0.16584 0.000001000.00000 98 D39 0.14211 0.14414 0.000001000.00000 99 D40 0.02367 0.06505 0.000001000.00000 100 D41 0.00593 0.06238 0.000001000.00000 101 D42 0.00351 0.00339 0.000001000.00000 102 D43 0.13637 0.11450 0.000001000.00000 103 D44 0.13020 0.08013 0.000001000.00000 104 D45 0.11690 0.06393 0.000001000.00000 105 D46 0.17382 0.27881 0.000001000.00000 106 D47 0.16765 0.24445 0.000001000.00000 107 D48 0.15434 0.22824 0.000001000.00000 108 D49 0.15810 0.17626 0.000001000.00000 109 D50 0.15194 0.14189 0.000001000.00000 110 D51 0.13863 0.12569 0.000001000.00000 111 D52 -0.00107 0.00249 0.000001000.00000 112 D53 0.01956 0.06378 0.000001000.00000 113 D54 0.01057 0.04813 0.000001000.00000 114 D55 -0.00876 -0.04739 0.000001000.00000 115 D56 0.01187 0.01390 0.000001000.00000 116 D57 0.00288 -0.00175 0.000001000.00000 117 D58 -0.04279 -0.04881 0.000001000.00000 118 D59 -0.02216 0.01248 0.000001000.00000 119 D60 -0.03115 -0.00317 0.000001000.00000 120 D61 0.03815 0.03558 0.000001000.00000 121 D62 0.02710 0.03699 0.000001000.00000 122 D63 0.04228 0.02676 0.000001000.00000 123 D64 -0.00072 0.00299 0.000001000.00000 124 D65 -0.01177 0.00441 0.000001000.00000 125 D66 0.00341 -0.00582 0.000001000.00000 126 D67 0.00809 0.01816 0.000001000.00000 127 D68 -0.00296 0.01958 0.000001000.00000 128 D69 0.01222 0.00935 0.000001000.00000 129 D70 0.00428 0.00441 0.000001000.00000 130 D71 0.01494 -0.01504 0.000001000.00000 131 D72 0.00630 -0.02946 0.000001000.00000 132 D73 0.03313 0.02582 0.000001000.00000 133 D74 -0.00707 0.01404 0.000001000.00000 134 D75 -0.04783 0.02056 0.000001000.00000 135 D76 0.12829 0.12671 0.000001000.00000 136 D77 0.16392 0.18080 0.000001000.00000 RFO step: Lambda0=5.591807614D-05 Lambda=-4.14756648D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03949913 RMS(Int)= 0.00119846 Iteration 2 RMS(Cart)= 0.00079183 RMS(Int)= 0.00069854 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00069854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85750 -0.00013 0.00000 -0.00480 -0.00319 2.85430 R2 2.96255 0.00082 0.00000 0.00377 0.00272 2.96527 R3 2.05418 -0.00056 0.00000 -0.00164 -0.00164 2.05255 R4 2.04650 -0.00043 0.00000 -0.00154 -0.00025 2.04625 R5 2.48776 -0.00072 0.00000 -0.00293 -0.00263 2.48513 R6 6.94459 0.00027 0.00000 -0.07604 -0.07615 6.86844 R7 2.03553 -0.00004 0.00000 0.00072 0.00073 2.03626 R8 10.27489 -0.00094 0.00000 -0.08197 -0.08302 10.19187 R9 2.02768 0.00006 0.00000 0.00027 0.00027 2.02795 R10 2.03225 -0.00025 0.00000 -0.00107 -0.00107 2.03117 R11 2.49177 -0.00177 0.00000 -0.00450 -0.00392 2.48785 R12 2.03168 0.00013 0.00000 0.00054 0.00054 2.03222 R13 2.02856 -0.00019 0.00000 -0.00063 -0.00063 2.02794 R14 2.87091 -0.00051 0.00000 -0.00425 -0.00231 2.86860 R15 2.03315 -0.00032 0.00000 -0.00060 -0.00059 2.03256 R16 2.04895 -0.00013 0.00000 -0.00063 0.00067 2.04962 R17 2.04808 -0.00046 0.00000 -0.00124 -0.00124 2.04684 R18 8.33445 0.00002 0.00000 -0.11177 -0.11190 8.22255 R19 5.47565 -0.00030 0.00000 -0.04750 -0.04788 5.42778 A1 1.97800 -0.00010 0.00000 -0.01678 -0.01695 1.96106 A2 1.89060 0.00007 0.00000 -0.00060 -0.00011 1.89049 A3 1.91116 0.00042 0.00000 0.01185 0.01220 1.92337 A4 1.89363 0.00017 0.00000 0.00012 -0.00008 1.89355 A5 1.91598 -0.00037 0.00000 0.00466 0.00456 1.92055 A6 1.87122 -0.00019 0.00000 0.00146 0.00096 1.87218 A7 2.17893 -0.00045 0.00000 0.01648 0.01852 2.19745 A8 0.59560 0.00013 0.00000 0.03895 0.03935 0.63496 A9 2.01083 0.00060 0.00000 -0.01324 -0.01422 1.99661 A10 2.13642 -0.00038 0.00000 -0.03036 -0.03076 2.10566 A11 2.09324 -0.00016 0.00000 -0.00297 -0.00412 2.08911 A12 1.86896 0.00049 0.00000 -0.00034 -0.00040 1.86856 A13 0.81990 0.00030 0.00000 0.01629 0.01681 0.83671 A14 2.14293 -0.00079 0.00000 -0.01551 -0.01379 2.12914 A15 2.11738 0.00052 0.00000 0.00881 0.00793 2.12531 A16 2.75272 -0.00077 0.00000 -0.04272 -0.04271 2.71001 A17 1.35723 0.00031 0.00000 0.01085 0.01081 1.36804 A18 2.02286 0.00028 0.00000 0.00674 0.00588 2.02873 A19 0.70954 -0.00055 0.00000 -0.02560 -0.02576 0.68378 A20 1.71245 0.00086 0.00000 0.02882 0.02886 1.74131 A21 2.28847 -0.00043 0.00000 -0.01346 -0.01350 2.27497 A22 2.12237 0.00036 0.00000 -0.00274 -0.00260 2.11978 A23 2.13152 -0.00019 0.00000 0.00207 0.00195 2.13347 A24 2.02929 -0.00017 0.00000 0.00067 0.00065 2.02993 A25 2.27646 0.00082 0.00000 0.02255 0.02275 2.29922 A26 0.60389 -0.00006 0.00000 0.01784 0.01814 0.62204 A27 1.72159 -0.00049 0.00000 -0.01877 -0.01861 1.70298 A28 2.15977 0.00059 0.00000 -0.00934 -0.00952 2.15026 A29 2.08707 -0.00017 0.00000 0.00108 0.00090 2.08797 A30 2.03597 -0.00042 0.00000 0.00873 0.00894 2.04491 A31 1.96412 0.00022 0.00000 0.01286 0.01362 1.97774 A32 1.90945 -0.00005 0.00000 -0.00413 -0.00369 1.90576 A33 1.91028 -0.00018 0.00000 -0.00232 -0.00271 1.90757 A34 1.90037 0.00001 0.00000 -0.00341 -0.00407 1.89630 A35 1.90883 -0.00014 0.00000 -0.00124 -0.00197 1.90687 A36 1.86831 0.00014 0.00000 -0.00252 -0.00199 1.86632 A37 1.04590 -0.00042 0.00000 0.00026 0.00038 1.04628 A38 1.17965 0.00051 0.00000 0.01717 0.01710 1.19675 A39 0.70338 0.00007 0.00000 0.03034 0.03043 0.73381 A40 0.69852 0.00036 0.00000 0.02366 0.02433 0.72285 D1 2.32504 -0.00038 0.00000 -0.06312 -0.06348 2.26156 D2 0.61701 -0.00036 0.00000 -0.00341 -0.00457 0.61245 D3 -0.83756 -0.00044 0.00000 -0.04833 -0.04820 -0.88576 D4 -1.85589 -0.00017 0.00000 -0.07408 -0.07429 -1.93018 D5 2.71927 -0.00016 0.00000 -0.01437 -0.01538 2.70390 D6 1.26470 -0.00023 0.00000 -0.05929 -0.05901 1.20569 D7 0.17942 -0.00013 0.00000 -0.06619 -0.06644 0.11298 D8 -1.52860 -0.00012 0.00000 -0.00647 -0.00753 -1.53613 D9 -2.98318 -0.00019 0.00000 -0.05140 -0.05117 -3.03434 D10 -2.12540 -0.00002 0.00000 0.07836 0.07903 -2.04637 D11 2.04288 -0.00014 0.00000 0.07705 0.07776 2.12064 D12 0.00084 -0.00018 0.00000 0.08379 0.08381 0.08465 D13 2.05724 -0.00017 0.00000 0.08977 0.08990 2.14714 D14 -0.05766 -0.00029 0.00000 0.08846 0.08862 0.03097 D15 -2.09969 -0.00032 0.00000 0.09521 0.09467 -2.00502 D16 0.01755 0.00017 0.00000 0.08536 0.08624 0.10379 D17 -2.09735 0.00005 0.00000 0.08405 0.08496 -2.01239 D18 2.14380 0.00002 0.00000 0.09079 0.09101 2.23481 D19 2.67635 -0.00030 0.00000 0.00656 0.00482 2.68117 D20 0.49437 -0.00020 0.00000 0.01644 0.01472 0.50910 D21 -1.55932 -0.00010 0.00000 0.01296 0.01180 -1.54752 D22 -0.46346 -0.00037 0.00000 -0.04756 -0.04646 -0.50991 D23 3.11884 0.00023 0.00000 0.00911 0.01021 3.12905 D24 -0.02917 0.00001 0.00000 0.01800 0.01868 -0.01048 D25 0.25504 -0.00042 0.00000 -0.00694 -0.00717 0.24788 D26 -2.44585 0.00018 0.00000 0.04973 0.04950 -2.39635 D27 0.68933 -0.00003 0.00000 0.05862 0.05797 0.74730 D28 2.70007 -0.00032 0.00000 -0.06290 -0.06238 2.63768 D29 -0.00082 0.00028 0.00000 -0.00623 -0.00571 -0.00654 D30 3.13436 0.00006 0.00000 0.00266 0.00276 3.13711 D31 0.31369 -0.00033 0.00000 0.04077 0.04024 0.35394 D32 -1.30728 -0.00026 0.00000 0.07660 0.07531 -1.23197 D33 2.78789 -0.00032 0.00000 0.04324 0.04279 2.83068 D34 -1.53005 -0.00007 0.00000 -0.03958 -0.03906 -1.56910 D35 3.13217 0.00000 0.00000 -0.00376 -0.00399 3.12818 D36 0.94415 -0.00006 0.00000 -0.03712 -0.03651 0.90764 D37 2.23232 0.00002 0.00000 0.00941 0.00961 2.24193 D38 0.61136 0.00009 0.00000 0.04523 0.04467 0.65602 D39 -1.57666 0.00003 0.00000 0.01187 0.01215 -1.56451 D40 0.90478 0.00029 0.00000 0.04953 0.04946 0.95424 D41 -2.25671 0.00023 0.00000 0.06380 0.06401 -2.19269 D42 0.28243 0.00005 0.00000 0.00461 0.00458 0.28701 D43 -1.14614 -0.00008 0.00000 -0.02944 -0.02829 -1.17443 D44 1.12757 -0.00023 0.00000 -0.05421 -0.05364 1.07392 D45 -2.78398 0.00021 0.00000 -0.02754 -0.02690 -2.81088 D46 0.09426 -0.00036 0.00000 0.04599 0.04592 0.14018 D47 2.36796 -0.00050 0.00000 0.02122 0.02057 2.38853 D48 -1.54359 -0.00006 0.00000 0.04789 0.04731 -1.49627 D49 2.37211 0.00009 0.00000 0.02342 0.02374 2.39585 D50 -1.63737 -0.00005 0.00000 -0.00135 -0.00162 -1.63899 D51 0.73427 0.00038 0.00000 0.02532 0.02513 0.75940 D52 0.31888 0.00023 0.00000 0.01898 0.01962 0.33850 D53 1.06945 0.00052 0.00000 0.03896 0.03926 1.10871 D54 -2.04223 0.00020 0.00000 0.01931 0.01955 -2.02268 D55 -0.77159 -0.00020 0.00000 -0.01018 -0.00984 -0.78143 D56 -0.02101 0.00009 0.00000 0.00980 0.00980 -0.01121 D57 -3.13269 -0.00023 0.00000 -0.00984 -0.00991 3.14058 D58 2.36845 -0.00031 0.00000 -0.00640 -0.00611 2.36234 D59 3.11902 -0.00001 0.00000 0.01358 0.01352 3.13255 D60 0.00734 -0.00034 0.00000 -0.00607 -0.00619 0.00115 D61 0.60119 0.00002 0.00000 0.02688 0.02538 0.62657 D62 2.72127 0.00010 0.00000 0.02771 0.02679 2.74806 D63 -1.52587 0.00020 0.00000 0.02207 0.02103 -1.50484 D64 -1.38671 -0.00067 0.00000 -0.02649 -0.02722 -1.41392 D65 0.73337 -0.00059 0.00000 -0.02567 -0.02581 0.70757 D66 2.76941 -0.00049 0.00000 -0.03130 -0.03156 2.73785 D67 1.72578 -0.00035 0.00000 -0.00749 -0.00807 1.71771 D68 -2.43733 -0.00027 0.00000 -0.00666 -0.00666 -2.44399 D69 -0.40128 -0.00017 0.00000 -0.01230 -0.01242 -0.41371 D70 0.25529 -0.00010 0.00000 0.00179 0.00186 0.25715 D71 2.82438 0.00042 0.00000 0.01579 0.01618 2.84056 D72 -0.28938 0.00010 0.00000 -0.00219 -0.00206 -0.29144 D73 0.48940 -0.00004 0.00000 0.01030 0.00911 0.49851 D74 -1.66368 -0.00028 0.00000 -0.00078 -0.00276 -1.66643 D75 2.55774 -0.00020 0.00000 0.00388 0.00280 2.56054 D76 -1.39314 0.00001 0.00000 0.00971 0.00995 -1.38319 D77 -1.50927 -0.00027 0.00000 0.08716 0.08592 -1.42336 Item Value Threshold Converged? Maximum Force 0.001772 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.172020 0.001800 NO RMS Displacement 0.039715 0.001200 NO Predicted change in Energy=-1.971477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448566 0.510306 -0.525390 2 6 0 1.840881 0.391817 0.048042 3 6 0 2.730862 -0.522480 -0.270414 4 6 0 -2.661857 -0.589792 -0.227963 5 6 0 -1.635630 -0.517466 0.593520 6 6 0 -0.647857 0.635186 0.590183 7 1 0 0.410119 1.399939 -1.147341 8 1 0 2.088153 1.146782 0.776040 9 1 0 -1.465815 -1.307645 1.303212 10 1 0 -1.195467 1.560835 0.449878 11 1 0 -0.167377 0.696656 1.558973 12 1 0 0.233635 -0.337620 -1.163624 13 1 0 3.709406 -0.541023 0.169751 14 1 0 2.518355 -1.293067 -0.988983 15 1 0 -2.859684 0.183847 -0.948267 16 1 0 -3.346290 -1.416274 -0.217619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510432 0.000000 3 C 2.518041 1.315074 0.000000 4 C 3.312614 4.616751 5.393306 0.000000 5 C 2.579176 3.634622 4.451142 1.316513 0.000000 6 C 1.569153 2.558703 3.673766 2.495221 1.517996 7 H 1.086162 2.119512 3.138557 3.773767 3.300322 8 H 2.187936 1.077541 2.072336 5.156191 4.082842 9 H 3.211477 3.924011 4.550262 2.071309 1.075585 10 H 2.181193 3.278336 4.502786 2.689789 2.129251 11 H 2.181440 2.531589 3.637683 3.327239 2.135874 12 H 1.082828 2.140901 2.658598 3.053346 2.571780 13 H 3.495939 2.091982 1.073144 6.383850 5.361861 14 H 2.784080 2.091226 1.074851 5.282835 4.512369 15 H 3.351107 4.809490 5.675613 1.075403 2.089797 16 H 4.267009 5.499684 6.142755 1.073139 2.095748 6 7 8 9 10 6 C 0.000000 7 H 2.173280 0.000000 8 H 2.789628 2.565011 0.000000 9 H 2.225321 4.105526 4.351185 0.000000 10 H 1.084614 2.270441 3.325655 3.004903 0.000000 11 H 1.083141 2.855213 2.429612 2.401786 1.741800 12 H 2.190711 1.746575 3.066755 3.148707 2.872255 13 H 4.532766 4.048131 2.417588 5.353070 5.343600 14 H 4.029494 3.423744 3.041914 4.596519 4.899750 15 H 2.731796 3.494298 5.327435 3.039173 2.573037 16 H 3.484619 4.786026 6.090138 2.420932 3.732930 11 12 13 14 15 11 H 0.000000 12 H 2.939910 0.000000 13 H 4.300143 3.728304 0.000000 14 H 4.202884 2.482605 1.823962 0.000000 15 H 3.714531 3.144348 6.702861 5.577297 0.000000 16 H 4.210254 3.856719 7.120321 5.916439 1.825108 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.508762 0.289951 -0.649710 2 6 0 1.851304 0.303217 0.042252 3 6 0 2.693022 -0.704791 0.111887 4 6 0 -2.683481 -0.506703 -0.264572 5 6 0 -1.707377 -0.214957 0.569281 6 6 0 -0.642986 0.825602 0.271591 7 1 0 0.571178 0.925771 -1.528109 8 1 0 2.105434 1.243686 0.502721 9 1 0 -1.637450 -0.734110 1.508682 10 1 0 -1.114716 1.677450 -0.206126 11 1 0 -0.220098 1.180698 1.203399 12 1 0 0.274780 -0.710095 -0.992749 13 1 0 3.638825 -0.622183 0.612158 14 1 0 2.471830 -1.658483 -0.331792 15 1 0 -2.781801 -0.005358 -1.210868 16 1 0 -3.423447 -1.251286 -0.041692 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6192804 1.5510995 1.4953405 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2365006667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997955 -0.063915 -0.000502 0.000460 Ang= -7.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683966998 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001555867 -0.001236565 -0.000708612 2 6 -0.001039820 0.001952848 0.002209228 3 6 -0.000850629 -0.001744753 -0.001262784 4 6 -0.000845605 0.000277608 0.000314095 5 6 0.000532011 0.000430296 -0.001688341 6 6 -0.001961885 0.000566140 0.000990188 7 1 -0.000194505 -0.000037049 -0.000026192 8 1 0.001447884 -0.000068653 -0.000376476 9 1 0.001433731 0.000125417 -0.000540553 10 1 0.000494155 -0.000561209 -0.000326517 11 1 0.000152648 0.000202424 0.000006567 12 1 -0.000186399 0.000328523 0.000807136 13 1 -0.000069135 0.000268951 0.000365382 14 1 -0.000018150 0.000016463 0.000087262 15 1 -0.000861178 -0.000073024 0.000219618 16 1 0.000411009 -0.000447417 -0.000070001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209228 RMS 0.000872111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980649 RMS 0.000340909 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00091 0.00270 0.01055 0.01345 0.01598 Eigenvalues --- 0.01808 0.01981 0.02286 0.02466 0.02757 Eigenvalues --- 0.02870 0.03199 0.04042 0.04564 0.05806 Eigenvalues --- 0.05954 0.06405 0.06885 0.07400 0.07720 Eigenvalues --- 0.08827 0.09941 0.10640 0.12416 0.13284 Eigenvalues --- 0.14149 0.15202 0.15503 0.24199 0.25046 Eigenvalues --- 0.28500 0.31192 0.31660 0.32924 0.33712 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.44091 0.563441000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R18 D46 D47 D48 D15 1 0.28866 -0.27564 -0.22654 -0.22148 -0.18965 D18 D14 D13 D12 D17 1 -0.18537 -0.18270 -0.18117 -0.18084 -0.17842 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02770 -0.00272 -0.00036 -0.00091 2 R2 -0.17037 0.00325 -0.00037 0.00270 3 R3 -0.00200 -0.00078 0.00039 0.01055 4 R4 -0.03071 -0.00058 -0.00004 0.01345 5 R5 -0.00119 -0.00168 -0.00035 0.01598 6 R6 -0.16099 0.13484 0.00004 0.01808 7 R7 -0.00395 -0.00012 -0.00005 0.01981 8 R8 -0.14723 0.17652 -0.00049 0.02286 9 R9 -0.00209 -0.00024 0.00023 0.02466 10 R10 -0.00207 -0.00018 -0.00013 0.02757 11 R11 0.00756 -0.00389 -0.00014 0.02870 12 R12 -0.00211 0.00023 -0.00005 0.03199 13 R13 -0.00209 -0.00055 -0.00043 0.04042 14 R14 -0.03904 -0.00302 0.00011 0.04564 15 R15 -0.01094 -0.00027 -0.00019 0.05806 16 R16 -0.03987 -0.00057 -0.00078 0.05954 17 R17 -0.00183 -0.00138 -0.00088 0.06405 18 R18 -0.29252 0.28866 0.00054 0.06885 19 R19 -0.31228 0.11227 0.00025 0.07400 20 A1 0.04416 -0.00232 0.00006 0.07720 21 A2 0.00010 0.00665 0.00025 0.08827 22 A3 -0.01679 -0.00144 -0.00071 0.09941 23 A4 -0.05376 0.00296 -0.00064 0.10640 24 A5 -0.00486 -0.00142 0.00172 0.12416 25 A6 0.03012 -0.00432 -0.00084 0.13284 26 A7 0.01878 -0.00465 -0.00246 0.14149 27 A8 0.02168 -0.06092 0.00063 0.15202 28 A9 -0.01334 0.00196 0.00054 0.15503 29 A10 0.01190 0.02742 0.00028 0.24199 30 A11 -0.00553 0.00270 -0.00072 0.25046 31 A12 -0.01261 0.00910 -0.00001 0.28500 32 A13 0.01278 -0.04029 -0.00019 0.31192 33 A14 -0.02250 0.00069 -0.00012 0.31660 34 A15 0.00193 -0.00326 -0.00019 0.32924 35 A16 -0.04508 0.04267 -0.00006 0.33712 36 A17 -0.00219 0.01149 0.00007 0.33740 37 A18 0.02061 0.00256 0.00001 0.34986 38 A19 0.00721 0.00062 -0.00008 0.34989 39 A20 -0.00007 -0.03394 0.00002 0.35180 40 A21 -0.03653 0.04292 0.00011 0.35186 41 A22 -0.00099 0.00046 0.00092 0.44091 42 A23 -0.01411 -0.00241 -0.00016 0.56344 43 A24 0.01515 0.00195 0.000001000.00000 44 A25 0.02424 -0.02878 0.000001000.00000 45 A26 0.01477 -0.05538 0.000001000.00000 46 A27 -0.02473 0.04673 0.000001000.00000 47 A28 0.00587 0.00492 0.000001000.00000 48 A29 -0.00080 0.00060 0.000001000.00000 49 A30 -0.00499 -0.00568 0.000001000.00000 50 A31 0.05720 -0.01100 0.000001000.00000 51 A32 -0.02269 0.00135 0.000001000.00000 52 A33 -0.06005 0.00266 0.000001000.00000 53 A34 -0.02498 0.00620 0.000001000.00000 54 A35 0.04123 -0.00225 0.000001000.00000 55 A36 0.00693 0.00390 0.000001000.00000 56 A37 0.03971 -0.03252 0.000001000.00000 57 A38 0.05083 -0.06631 0.000001000.00000 58 A39 0.05293 -0.05873 0.000001000.00000 59 A40 0.03850 -0.05723 0.000001000.00000 60 D1 0.02622 0.00210 0.000001000.00000 61 D2 0.01592 -0.01547 0.000001000.00000 62 D3 0.00771 0.00482 0.000001000.00000 63 D4 -0.01339 0.00877 0.000001000.00000 64 D5 -0.02370 -0.00881 0.000001000.00000 65 D6 -0.03190 0.01149 0.000001000.00000 66 D7 0.01353 0.00663 0.000001000.00000 67 D8 0.00322 -0.01095 0.000001000.00000 68 D9 -0.00498 0.00935 0.000001000.00000 69 D10 0.12991 -0.17236 0.000001000.00000 70 D11 0.13981 -0.17389 0.000001000.00000 71 D12 0.17828 -0.18084 0.000001000.00000 72 D13 0.13814 -0.18117 0.000001000.00000 73 D14 0.14804 -0.18270 0.000001000.00000 74 D15 0.18651 -0.18965 0.000001000.00000 75 D16 0.13582 -0.17689 0.000001000.00000 76 D17 0.14572 -0.17842 0.000001000.00000 77 D18 0.18420 -0.18537 0.000001000.00000 78 D19 0.08088 -0.02777 0.000001000.00000 79 D20 0.03976 -0.02283 0.000001000.00000 80 D21 0.08930 -0.02311 0.000001000.00000 81 D22 -0.03777 0.07514 0.000001000.00000 82 D23 0.01283 0.00202 0.000001000.00000 83 D24 -0.01306 0.00350 0.000001000.00000 84 D25 -0.00403 0.01097 0.000001000.00000 85 D26 0.04658 -0.06215 0.000001000.00000 86 D27 0.02069 -0.06068 0.000001000.00000 87 D28 -0.01835 0.07229 0.000001000.00000 88 D29 0.03225 -0.00083 0.000001000.00000 89 D30 0.00636 0.00065 0.000001000.00000 90 D31 0.16082 -0.16450 0.000001000.00000 91 D32 0.17014 -0.16549 0.000001000.00000 92 D33 0.15216 -0.12681 0.000001000.00000 93 D34 0.14082 -0.11489 0.000001000.00000 94 D35 0.15013 -0.11588 0.000001000.00000 95 D36 0.13215 -0.07720 0.000001000.00000 96 D37 0.15237 -0.16580 0.000001000.00000 97 D38 0.16169 -0.16679 0.000001000.00000 98 D39 0.14371 -0.12812 0.000001000.00000 99 D40 0.02343 -0.07054 0.000001000.00000 100 D41 0.00626 -0.06803 0.000001000.00000 101 D42 0.00283 -0.00644 0.000001000.00000 102 D43 0.13925 -0.11357 0.000001000.00000 103 D44 0.13208 -0.06447 0.000001000.00000 104 D45 0.11564 -0.05941 0.000001000.00000 105 D46 0.17510 -0.27564 0.000001000.00000 106 D47 0.16793 -0.22654 0.000001000.00000 107 D48 0.15150 -0.22148 0.000001000.00000 108 D49 0.15961 -0.17374 0.000001000.00000 109 D50 0.15244 -0.12465 0.000001000.00000 110 D51 0.13601 -0.11959 0.000001000.00000 111 D52 -0.00076 -0.01225 0.000001000.00000 112 D53 0.02309 -0.08408 0.000001000.00000 113 D54 0.01299 -0.06566 0.000001000.00000 114 D55 -0.01145 0.05669 0.000001000.00000 115 D56 0.01240 -0.01514 0.000001000.00000 116 D57 0.00230 0.00328 0.000001000.00000 117 D58 -0.04304 0.05845 0.000001000.00000 118 D59 -0.01919 -0.01338 0.000001000.00000 119 D60 -0.02929 0.00504 0.000001000.00000 120 D61 0.03031 -0.02255 0.000001000.00000 121 D62 0.02139 -0.02368 0.000001000.00000 122 D63 0.03840 -0.01682 0.000001000.00000 123 D64 -0.00445 0.03435 0.000001000.00000 124 D65 -0.01336 0.03322 0.000001000.00000 125 D66 0.00365 0.04009 0.000001000.00000 126 D67 0.00544 0.01640 0.000001000.00000 127 D68 -0.00347 0.01526 0.000001000.00000 128 D69 0.01354 0.02213 0.000001000.00000 129 D70 0.00438 -0.00293 0.000001000.00000 130 D71 0.01126 0.01085 0.000001000.00000 131 D72 0.00170 0.02810 0.000001000.00000 132 D73 0.02967 -0.02159 0.000001000.00000 133 D74 -0.01041 -0.01285 0.000001000.00000 134 D75 -0.04968 -0.01556 0.000001000.00000 135 D76 0.12924 -0.11150 0.000001000.00000 136 D77 0.15954 -0.17585 0.000001000.00000 RFO step: Lambda0=1.241857551D-04 Lambda=-2.05344755D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02683866 RMS(Int)= 0.00044697 Iteration 2 RMS(Cart)= 0.00035105 RMS(Int)= 0.00030348 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00030348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85430 -0.00025 0.00000 -0.00417 -0.00355 2.85075 R2 2.96527 0.00043 0.00000 0.00148 0.00071 2.96598 R3 2.05255 -0.00001 0.00000 -0.00031 -0.00031 2.05224 R4 2.04625 -0.00046 0.00000 -0.00200 -0.00153 2.04472 R5 2.48513 0.00038 0.00000 0.00008 0.00047 2.48560 R6 6.86844 -0.00018 0.00000 0.03007 0.02987 6.89831 R7 2.03626 -0.00002 0.00000 -0.00012 0.00021 2.03647 R8 10.19187 -0.00005 0.00000 0.05575 0.05556 10.24743 R9 2.02795 0.00008 0.00000 0.00029 0.00029 2.02824 R10 2.03117 -0.00007 0.00000 -0.00053 -0.00053 2.03064 R11 2.48785 0.00062 0.00000 -0.00045 -0.00010 2.48775 R12 2.03222 -0.00004 0.00000 0.00000 0.00000 2.03222 R13 2.02794 0.00008 0.00000 0.00001 0.00001 2.02795 R14 2.86860 -0.00018 0.00000 -0.00256 -0.00200 2.86660 R15 2.03256 -0.00021 0.00000 -0.00026 0.00005 2.03261 R16 2.04962 -0.00039 0.00000 -0.00210 -0.00159 2.04803 R17 2.04684 0.00009 0.00000 -0.00025 -0.00025 2.04659 R18 8.22255 -0.00006 0.00000 0.08880 0.08862 8.31117 R19 5.42778 -0.00022 0.00000 0.02648 0.02622 5.45400 A1 1.96106 0.00010 0.00000 -0.00161 -0.00140 1.95965 A2 1.89049 0.00005 0.00000 0.00416 0.00431 1.89479 A3 1.92337 0.00011 0.00000 0.00041 0.00035 1.92371 A4 1.89355 -0.00006 0.00000 0.00005 0.00001 1.89355 A5 1.92055 -0.00023 0.00000 -0.00188 -0.00200 1.91854 A6 1.87218 0.00002 0.00000 -0.00102 -0.00115 1.87103 A7 2.19745 -0.00081 0.00000 -0.00136 -0.00168 2.19576 A8 0.63496 -0.00008 0.00000 -0.01677 -0.01679 0.61817 A9 1.99661 0.00091 0.00000 0.00217 0.00255 1.99916 A10 2.10566 -0.00076 0.00000 -0.00353 -0.00353 2.10214 A11 2.08911 -0.00010 0.00000 -0.00078 -0.00085 2.08826 A12 1.86856 0.00091 0.00000 0.01228 0.01233 1.88089 A13 0.83671 0.00063 0.00000 -0.00897 -0.00890 0.82781 A14 2.12914 -0.00069 0.00000 -0.00728 -0.00723 2.12191 A15 2.12531 0.00043 0.00000 0.00407 0.00404 2.12935 A16 2.71001 -0.00014 0.00000 0.00296 0.00236 2.71237 A17 1.36804 -0.00021 0.00000 0.00779 0.00793 1.37597 A18 2.02873 0.00026 0.00000 0.00321 0.00319 2.03192 A19 0.68378 -0.00041 0.00000 -0.01685 -0.01675 0.66703 A20 1.74131 0.00098 0.00000 0.00507 0.00486 1.74616 A21 2.27497 -0.00063 0.00000 0.00868 0.00877 2.28374 A22 2.11978 0.00045 0.00000 -0.00067 -0.00070 2.11908 A23 2.13347 -0.00020 0.00000 0.00054 0.00068 2.13415 A24 2.02993 -0.00026 0.00000 0.00012 0.00002 2.02995 A25 2.29922 0.00056 0.00000 0.00417 0.00400 2.30322 A26 0.62204 0.00016 0.00000 -0.01451 -0.01435 0.60768 A27 1.70298 -0.00071 0.00000 0.00437 0.00446 1.70744 A28 2.15026 0.00031 0.00000 -0.00193 -0.00164 2.14862 A29 2.08797 0.00021 0.00000 0.00066 0.00049 2.08846 A30 2.04491 -0.00052 0.00000 0.00125 0.00112 2.04604 A31 1.97774 -0.00027 0.00000 -0.00539 -0.00535 1.97239 A32 1.90576 0.00026 0.00000 -0.00024 0.00007 1.90584 A33 1.90757 -0.00034 0.00000 0.00023 0.00003 1.90760 A34 1.89630 0.00000 0.00000 0.00220 0.00208 1.89837 A35 1.90687 0.00033 0.00000 0.00201 0.00185 1.90872 A36 1.86632 0.00003 0.00000 0.00158 0.00171 1.86802 A37 1.04628 -0.00078 0.00000 -0.02522 -0.02517 1.02111 A38 1.19675 0.00070 0.00000 -0.01776 -0.01769 1.17906 A39 0.73381 -0.00014 0.00000 -0.01597 -0.01611 0.71769 A40 0.72285 0.00025 0.00000 -0.01490 -0.01468 0.70817 D1 2.26156 -0.00025 0.00000 -0.01870 -0.01888 2.24268 D2 0.61245 0.00010 0.00000 -0.00373 -0.00420 0.60824 D3 -0.88576 -0.00020 0.00000 -0.01323 -0.01345 -0.89922 D4 -1.93018 -0.00023 0.00000 -0.01687 -0.01688 -1.94706 D5 2.70390 0.00013 0.00000 -0.00190 -0.00221 2.70169 D6 1.20569 -0.00018 0.00000 -0.01140 -0.01146 1.19423 D7 0.11298 -0.00011 0.00000 -0.01544 -0.01556 0.09742 D8 -1.53613 0.00024 0.00000 -0.00047 -0.00088 -1.53701 D9 -3.03434 -0.00006 0.00000 -0.00996 -0.01013 -3.04447 D10 -2.04637 -0.00007 0.00000 -0.04879 -0.04844 -2.09481 D11 2.12064 -0.00009 0.00000 -0.04783 -0.04757 2.07307 D12 0.08465 -0.00008 0.00000 -0.04972 -0.04969 0.03496 D13 2.14714 -0.00016 0.00000 -0.05302 -0.05294 2.09420 D14 0.03097 -0.00017 0.00000 -0.05206 -0.05207 -0.02110 D15 -2.00502 -0.00016 0.00000 -0.05395 -0.05419 -2.05921 D16 0.10379 -0.00002 0.00000 -0.05077 -0.05043 0.05335 D17 -2.01239 -0.00003 0.00000 -0.04980 -0.04957 -2.06195 D18 2.23481 -0.00002 0.00000 -0.05170 -0.05168 2.18313 D19 2.68117 -0.00025 0.00000 -0.01003 -0.01051 2.67066 D20 0.50910 -0.00030 0.00000 -0.00696 -0.00758 0.50152 D21 -1.54752 -0.00012 0.00000 -0.00541 -0.00583 -1.55336 D22 -0.50991 0.00029 0.00000 0.02211 0.02159 -0.48832 D23 3.12905 0.00020 0.00000 0.00944 0.00923 3.13828 D24 -0.01048 0.00018 0.00000 0.00863 0.00850 -0.00198 D25 0.24788 -0.00021 0.00000 -0.00029 -0.00083 0.24705 D26 -2.39635 -0.00030 0.00000 -0.01296 -0.01318 -2.40953 D27 0.74730 -0.00032 0.00000 -0.01377 -0.01391 0.73339 D28 2.63768 0.00023 0.00000 0.01637 0.01590 2.65359 D29 -0.00654 0.00014 0.00000 0.00369 0.00354 -0.00299 D30 3.13711 0.00012 0.00000 0.00289 0.00282 3.13993 D31 0.35394 -0.00026 0.00000 -0.07026 -0.07027 0.28367 D32 -1.23197 -0.00024 0.00000 -0.04816 -0.04864 -1.28061 D33 2.83068 -0.00025 0.00000 -0.05631 -0.05648 2.77420 D34 -1.56910 0.00018 0.00000 -0.07009 -0.06977 -1.63888 D35 3.12818 0.00020 0.00000 -0.04799 -0.04815 3.08002 D36 0.90764 0.00019 0.00000 -0.05614 -0.05599 0.85165 D37 2.24193 0.00008 0.00000 -0.08086 -0.08061 2.16132 D38 0.65602 0.00010 0.00000 -0.05875 -0.05899 0.59704 D39 -1.56451 0.00009 0.00000 -0.06690 -0.06682 -1.63133 D40 0.95424 0.00029 0.00000 -0.01338 -0.01395 0.94029 D41 -2.19269 0.00034 0.00000 -0.00828 -0.00890 -2.20159 D42 0.28701 0.00013 0.00000 0.00103 0.00056 0.28757 D43 -1.17443 0.00032 0.00000 -0.06254 -0.06304 -1.23747 D44 1.07392 0.00002 0.00000 -0.05809 -0.05825 1.01567 D45 -2.81088 0.00024 0.00000 -0.04032 -0.04045 -2.85133 D46 0.14018 0.00015 0.00000 -0.10978 -0.10997 0.03021 D47 2.38853 -0.00015 0.00000 -0.10533 -0.10518 2.28335 D48 -1.49627 0.00007 0.00000 -0.08756 -0.08738 -1.58365 D49 2.39585 0.00012 0.00000 -0.07572 -0.07583 2.32002 D50 -1.63899 -0.00018 0.00000 -0.07126 -0.07104 -1.71003 D51 0.75940 0.00004 0.00000 -0.05350 -0.05324 0.70616 D52 0.33850 0.00039 0.00000 0.00614 0.00548 0.34398 D53 1.10871 0.00081 0.00000 -0.01439 -0.01477 1.09394 D54 -2.02268 0.00059 0.00000 -0.01169 -0.01219 -2.03487 D55 -0.78143 -0.00032 0.00000 0.01619 0.01596 -0.76546 D56 -0.01121 0.00010 0.00000 -0.00434 -0.00429 -0.01550 D57 3.14058 -0.00013 0.00000 -0.00164 -0.00170 3.13887 D58 2.36234 -0.00044 0.00000 0.01759 0.01734 2.37968 D59 3.13255 -0.00002 0.00000 -0.00294 -0.00291 3.12964 D60 0.00115 -0.00025 0.00000 -0.00024 -0.00033 0.00083 D61 0.62657 -0.00027 0.00000 -0.00729 -0.00800 0.61857 D62 2.74806 -0.00010 0.00000 -0.00959 -0.00996 2.73810 D63 -1.50484 0.00012 0.00000 -0.00537 -0.00573 -1.51058 D64 -1.41392 -0.00084 0.00000 -0.01644 -0.01689 -1.43081 D65 0.70757 -0.00067 0.00000 -0.01873 -0.01886 0.68871 D66 2.73785 -0.00046 0.00000 -0.01451 -0.01463 2.72322 D67 1.71771 -0.00061 0.00000 -0.01908 -0.01942 1.69829 D68 -2.44399 -0.00045 0.00000 -0.02137 -0.02138 -2.46537 D69 -0.41371 -0.00023 0.00000 -0.01715 -0.01716 -0.43086 D70 0.25715 -0.00015 0.00000 -0.00190 -0.00240 0.25475 D71 2.84056 0.00010 0.00000 0.01130 0.01061 2.85118 D72 -0.29144 -0.00012 0.00000 0.01386 0.01306 -0.27838 D73 0.49851 0.00002 0.00000 -0.00599 -0.00629 0.49222 D74 -1.66643 0.00018 0.00000 -0.00059 -0.00105 -1.66749 D75 2.56054 -0.00023 0.00000 -0.00496 -0.00526 2.55528 D76 -1.38319 0.00015 0.00000 -0.05906 -0.05933 -1.44252 D77 -1.42336 -0.00023 0.00000 -0.05018 -0.05056 -1.47392 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.097795 0.001800 NO RMS Displacement 0.026871 0.001200 NO Predicted change in Energy=-3.751219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448088 0.487393 -0.528673 2 6 0 1.845179 0.408240 0.034887 3 6 0 2.742581 -0.507561 -0.258468 4 6 0 -2.679742 -0.562775 -0.225411 5 6 0 -1.640820 -0.526525 0.582300 6 6 0 -0.640509 0.613789 0.594894 7 1 0 0.383301 1.360762 -1.170872 8 1 0 2.090102 1.189421 0.735675 9 1 0 -1.469000 -1.339490 1.265313 10 1 0 -1.175212 1.548100 0.469521 11 1 0 -0.154042 0.654000 1.561660 12 1 0 0.243610 -0.378487 -1.144467 13 1 0 3.721167 -0.497011 0.182242 14 1 0 2.538418 -1.303860 -0.950514 15 1 0 -2.879729 0.235598 -0.917584 16 1 0 -3.373393 -1.381593 -0.230504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508551 0.000000 3 C 2.515480 1.315324 0.000000 4 C 3.313328 4.635249 5.422704 0.000000 5 C 2.574068 3.650430 4.463345 1.316461 0.000000 6 C 1.569529 2.556267 3.664826 2.493125 1.516937 7 H 1.085998 2.120905 3.144727 3.738465 3.276054 8 H 2.188065 1.077652 2.072148 5.171584 4.109474 9 H 3.198611 3.943640 4.555374 2.071579 1.075612 10 H 2.180962 3.257445 4.483839 2.683717 2.129221 11 H 2.181699 2.527513 3.612827 3.324653 2.136187 12 H 1.082017 2.138887 2.654526 3.069953 2.560218 13 H 3.491059 2.088187 1.073298 6.414214 5.376971 14 H 2.784962 2.093533 1.074571 5.320166 4.518827 15 H 3.359914 4.823045 5.709386 1.075406 2.089349 16 H 4.264474 5.523354 6.178176 1.073146 2.096092 6 7 8 9 10 6 C 0.000000 7 H 2.173496 0.000000 8 H 2.794174 2.564653 0.000000 9 H 2.225120 4.081345 4.398081 0.000000 10 H 1.083773 2.270451 3.295719 3.009613 0.000000 11 H 1.083007 2.873148 2.450533 2.406436 1.742117 12 H 2.188984 1.745049 3.066398 3.108633 2.886131 13 H 4.519776 4.052602 2.410542 5.368487 5.314089 14 H 4.021348 3.434137 3.043135 4.579362 4.892977 15 H 2.728502 3.460855 5.323745 3.039094 2.559707 16 H 3.483029 4.745267 6.115014 2.421973 3.728960 11 12 13 14 15 11 H 0.000000 12 H 2.923573 0.000000 13 H 4.271401 3.723923 0.000000 14 H 4.170561 2.481950 1.825661 0.000000 15 H 3.708244 3.191210 6.731876 5.632702 0.000000 16 H 4.209479 3.863194 7.161399 5.956003 1.825128 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506020 0.273522 -0.642259 2 6 0 1.857826 0.311827 0.026232 3 6 0 2.704423 -0.691470 0.108376 4 6 0 -2.700551 -0.474139 -0.272072 5 6 0 -1.711863 -0.231540 0.562619 6 6 0 -0.636253 0.803935 0.294381 7 1 0 0.541473 0.898140 -1.529946 8 1 0 2.114795 1.263246 0.462240 9 1 0 -1.638929 -0.791068 1.478343 10 1 0 -1.095341 1.673714 -0.160905 11 1 0 -0.206894 1.127465 1.234532 12 1 0 0.278269 -0.732851 -0.967994 13 1 0 3.653188 -0.587504 0.599299 14 1 0 2.486451 -1.656354 -0.311373 15 1 0 -2.802013 0.069999 -1.194089 16 1 0 -3.448615 -1.217592 -0.073774 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8711337 1.5397307 1.4888394 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2519434901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005980 -0.000677 0.000388 Ang= -0.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684070239 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000860532 -0.000736280 -0.000763017 2 6 -0.000559971 0.001566322 0.001832682 3 6 -0.000292862 -0.000716650 -0.000200023 4 6 -0.001103414 0.000254883 0.000389558 5 6 -0.000158654 0.000635070 -0.001694506 6 6 -0.001268989 0.000137785 0.001005216 7 1 -0.000153021 0.000001769 -0.000091764 8 1 0.001278466 -0.000172336 -0.000380991 9 1 0.001554747 0.000150888 -0.000577261 10 1 0.000223690 -0.000081551 -0.000188004 11 1 0.000108302 0.000032673 0.000115033 12 1 -0.000024841 -0.000225901 0.000498365 13 1 0.000168137 -0.000204778 -0.000203895 14 1 -0.000198346 -0.000042025 0.000154952 15 1 -0.000850727 -0.000143699 0.000174242 16 1 0.000416951 -0.000456169 -0.000070588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832682 RMS 0.000682745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977883 RMS 0.000308524 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00069 0.00160 0.01053 0.01307 0.01586 Eigenvalues --- 0.01788 0.01962 0.02241 0.02442 0.02725 Eigenvalues --- 0.02821 0.03151 0.04014 0.04534 0.05818 Eigenvalues --- 0.05899 0.06426 0.06853 0.07470 0.07857 Eigenvalues --- 0.08825 0.10038 0.10730 0.12462 0.13349 Eigenvalues --- 0.14193 0.15248 0.15468 0.24141 0.25026 Eigenvalues --- 0.28592 0.31049 0.31714 0.32956 0.33712 Eigenvalues --- 0.33741 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.43852 0.563591000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R18 D46 D47 D48 D15 1 0.27644 -0.26269 -0.22283 -0.20550 -0.19332 R8 D18 D14 D13 D77 1 0.19098 -0.18628 -0.18498 -0.18305 -0.18265 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02822 -0.00070 0.00016 -0.00069 2 R2 -0.17764 0.00172 -0.00061 0.00160 3 R3 -0.00195 -0.00037 0.00038 0.01053 4 R4 -0.03326 -0.00019 0.00012 0.01307 5 R5 -0.00189 0.00012 -0.00026 0.01586 6 R6 -0.15673 0.13216 0.00002 0.01788 7 R7 -0.00467 -0.00065 -0.00004 0.01962 8 R8 -0.13254 0.19098 -0.00038 0.02241 9 R9 -0.00214 0.00016 -0.00012 0.02442 10 R10 -0.00209 -0.00038 0.00001 0.02725 11 R11 0.00796 -0.00125 -0.00017 0.02821 12 R12 -0.00213 -0.00009 -0.00004 0.03151 13 R13 -0.00213 -0.00015 -0.00031 0.04014 14 R14 -0.03957 -0.00248 0.00010 0.04534 15 R15 -0.01194 -0.00012 0.00023 0.05818 16 R16 -0.04281 -0.00052 -0.00089 0.05899 17 R17 -0.00179 -0.00055 -0.00058 0.06426 18 R18 -0.28864 0.27644 0.00060 0.06853 19 R19 -0.31655 0.10331 0.00031 0.07470 20 A1 0.04559 0.00444 0.00048 0.07857 21 A2 -0.00252 0.00910 0.00016 0.08825 22 A3 -0.01715 -0.00539 -0.00067 0.10038 23 A4 -0.05374 0.00155 -0.00037 0.10730 24 A5 -0.00381 -0.00589 0.00188 0.12462 25 A6 0.03046 -0.00387 -0.00053 0.13349 26 A7 0.02223 -0.01477 -0.00221 0.14193 27 A8 0.01900 -0.06338 0.00034 0.15248 28 A9 -0.01551 0.01368 0.00038 0.15468 29 A10 0.01531 0.02123 0.00020 0.24141 30 A11 -0.00673 0.00109 0.00014 0.25026 31 A12 -0.01326 0.01905 0.00032 0.28592 32 A13 0.01006 -0.03595 -0.00013 0.31049 33 A14 -0.02106 0.00454 -0.00011 0.31714 34 A15 0.00070 -0.00372 -0.00013 0.32956 35 A16 -0.04204 0.04065 -0.00005 0.33712 36 A17 -0.00236 0.00806 0.00017 0.33741 37 A18 0.02039 -0.00082 -0.00003 0.34986 38 A19 0.00507 -0.01256 -0.00006 0.34989 39 A20 0.00055 -0.01694 0.00001 0.35180 40 A21 -0.03590 0.03292 0.00010 0.35186 41 A22 -0.00148 0.00249 0.00051 0.43852 42 A23 -0.01360 -0.00353 -0.00027 0.56359 43 A24 0.01518 0.00104 0.000001000.00000 44 A25 0.02721 -0.01266 0.000001000.00000 45 A26 0.01128 -0.05036 0.000001000.00000 46 A27 -0.02489 0.02963 0.000001000.00000 47 A28 0.00806 0.00865 0.000001000.00000 48 A29 -0.00173 -0.00036 0.000001000.00000 49 A30 -0.00623 -0.00849 0.000001000.00000 50 A31 0.05915 -0.01442 0.000001000.00000 51 A32 -0.02375 0.00200 0.000001000.00000 52 A33 -0.05921 0.00097 0.000001000.00000 53 A34 -0.02552 0.00793 0.000001000.00000 54 A35 0.04239 -0.00093 0.000001000.00000 55 A36 0.00436 0.00554 0.000001000.00000 56 A37 0.03986 -0.04472 0.000001000.00000 57 A38 0.05033 -0.05362 0.000001000.00000 58 A39 0.05117 -0.05894 0.000001000.00000 59 A40 0.03487 -0.05338 0.000001000.00000 60 D1 0.03014 0.00384 0.000001000.00000 61 D2 0.02026 -0.01518 0.000001000.00000 62 D3 0.01159 0.00467 0.000001000.00000 63 D4 -0.01016 0.01460 0.000001000.00000 64 D5 -0.02004 -0.00442 0.000001000.00000 65 D6 -0.02872 0.01544 0.000001000.00000 66 D7 0.01542 0.01222 0.000001000.00000 67 D8 0.00554 -0.00680 0.000001000.00000 68 D9 -0.00314 0.01306 0.000001000.00000 69 D10 0.12463 -0.16790 0.000001000.00000 70 D11 0.13464 -0.16984 0.000001000.00000 71 D12 0.17644 -0.17818 0.000001000.00000 72 D13 0.13518 -0.18305 0.000001000.00000 73 D14 0.14519 -0.18498 0.000001000.00000 74 D15 0.18699 -0.19332 0.000001000.00000 75 D16 0.13168 -0.17600 0.000001000.00000 76 D17 0.14169 -0.17794 0.000001000.00000 77 D18 0.18350 -0.18628 0.000001000.00000 78 D19 0.08753 -0.03107 0.000001000.00000 79 D20 0.04413 -0.02891 0.000001000.00000 80 D21 0.09287 -0.02537 0.000001000.00000 81 D22 -0.03378 0.07477 0.000001000.00000 82 D23 0.01338 0.00532 0.000001000.00000 83 D24 -0.01295 0.00304 0.000001000.00000 84 D25 -0.00203 0.00433 0.000001000.00000 85 D26 0.04512 -0.06512 0.000001000.00000 86 D27 0.01880 -0.06740 0.000001000.00000 87 D28 -0.01435 0.07389 0.000001000.00000 88 D29 0.03280 0.00444 0.000001000.00000 89 D30 0.00648 0.00216 0.000001000.00000 90 D31 0.16060 -0.17864 0.000001000.00000 91 D32 0.17374 -0.16823 0.000001000.00000 92 D33 0.15410 -0.14786 0.000001000.00000 93 D34 0.13970 -0.11891 0.000001000.00000 94 D35 0.15285 -0.10850 0.000001000.00000 95 D36 0.13321 -0.08813 0.000001000.00000 96 D37 0.14992 -0.17421 0.000001000.00000 97 D38 0.16307 -0.16380 0.000001000.00000 98 D39 0.14343 -0.14343 0.000001000.00000 99 D40 0.02249 -0.06996 0.000001000.00000 100 D41 0.00518 -0.06919 0.000001000.00000 101 D42 0.00489 -0.00553 0.000001000.00000 102 D43 0.14272 -0.11639 0.000001000.00000 103 D44 0.13514 -0.07652 0.000001000.00000 104 D45 0.11891 -0.05920 0.000001000.00000 105 D46 0.17651 -0.26269 0.000001000.00000 106 D47 0.16894 -0.22283 0.000001000.00000 107 D48 0.15270 -0.20550 0.000001000.00000 108 D49 0.16013 -0.17598 0.000001000.00000 109 D50 0.15255 -0.13612 0.000001000.00000 110 D51 0.13632 -0.11880 0.000001000.00000 111 D52 0.00224 -0.00832 0.000001000.00000 112 D53 0.02216 -0.07058 0.000001000.00000 113 D54 0.01272 -0.05102 0.000001000.00000 114 D55 -0.00812 0.04774 0.000001000.00000 115 D56 0.01180 -0.01453 0.000001000.00000 116 D57 0.00236 0.00504 0.000001000.00000 117 D58 -0.04047 0.04796 0.000001000.00000 118 D59 -0.02055 -0.01430 0.000001000.00000 119 D60 -0.02999 0.00526 0.000001000.00000 120 D61 0.03555 -0.03263 0.000001000.00000 121 D62 0.02630 -0.03398 0.000001000.00000 122 D63 0.04070 -0.02340 0.000001000.00000 123 D64 -0.00166 0.00006 0.000001000.00000 124 D65 -0.01091 -0.00128 0.000001000.00000 125 D66 0.00349 0.00929 0.000001000.00000 126 D67 0.00760 -0.01900 0.000001000.00000 127 D68 -0.00166 -0.02035 0.000001000.00000 128 D69 0.01274 -0.00977 0.000001000.00000 129 D70 0.00640 -0.00683 0.000001000.00000 130 D71 0.01667 0.01089 0.000001000.00000 131 D72 0.00768 0.02920 0.000001000.00000 132 D73 0.03235 -0.02389 0.000001000.00000 133 D74 -0.00916 -0.01245 0.000001000.00000 134 D75 -0.04812 -0.01858 0.000001000.00000 135 D76 0.13054 -0.12854 0.000001000.00000 136 D77 0.16197 -0.18265 0.000001000.00000 RFO step: Lambda0=3.501458823D-05 Lambda=-3.24093806D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03551336 RMS(Int)= 0.00092392 Iteration 2 RMS(Cart)= 0.00064156 RMS(Int)= 0.00055675 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00055675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85075 0.00014 0.00000 -0.00222 -0.00097 2.84978 R2 2.96598 0.00027 0.00000 0.00202 0.00149 2.96747 R3 2.05224 0.00006 0.00000 0.00027 0.00027 2.05251 R4 2.04472 -0.00013 0.00000 -0.00027 0.00056 2.04528 R5 2.48560 0.00012 0.00000 0.00115 0.00120 2.48680 R6 6.89831 0.00005 0.00000 -0.06073 -0.06065 6.83766 R7 2.03647 -0.00010 0.00000 -0.00032 -0.00045 2.03602 R8 10.24743 0.00035 0.00000 -0.04228 -0.04315 10.20428 R9 2.02824 0.00007 0.00000 0.00064 0.00064 2.02887 R10 2.03064 -0.00003 0.00000 -0.00063 -0.00063 2.03001 R11 2.48775 0.00049 0.00000 0.00274 0.00328 2.49103 R12 2.03222 -0.00006 0.00000 -0.00014 -0.00014 2.03208 R13 2.02795 0.00008 0.00000 0.00041 0.00041 2.02836 R14 2.86660 -0.00021 0.00000 -0.00072 0.00063 2.86723 R15 2.03261 -0.00019 0.00000 -0.00025 -0.00021 2.03240 R16 2.04803 -0.00010 0.00000 -0.00047 0.00045 2.04849 R17 2.04659 0.00015 0.00000 0.00082 0.00082 2.04741 R18 8.31117 -0.00010 0.00000 -0.09076 -0.09091 8.22026 R19 5.45400 0.00007 0.00000 -0.04440 -0.04462 5.40937 A1 1.95965 0.00005 0.00000 -0.00667 -0.00652 1.95314 A2 1.89479 0.00000 0.00000 0.00076 0.00111 1.89590 A3 1.92371 0.00012 0.00000 0.00529 0.00538 1.92910 A4 1.89355 0.00001 0.00000 -0.00297 -0.00313 1.89043 A5 1.91854 -0.00021 0.00000 0.00108 0.00092 1.91946 A6 1.87103 0.00004 0.00000 0.00279 0.00247 1.87350 A7 2.19576 -0.00060 0.00000 0.00921 0.01058 2.20634 A8 0.61817 -0.00011 0.00000 0.02712 0.02729 0.64546 A9 1.99916 0.00083 0.00000 -0.00414 -0.00479 1.99437 A10 2.10214 -0.00057 0.00000 -0.03197 -0.03186 2.07027 A11 2.08826 -0.00023 0.00000 -0.00507 -0.00586 2.08240 A12 1.88089 0.00085 0.00000 0.01131 0.01124 1.89212 A13 0.82781 0.00048 0.00000 0.01676 0.01702 0.84483 A14 2.12191 -0.00032 0.00000 -0.00809 -0.00659 2.11533 A15 2.12935 0.00016 0.00000 0.00730 0.00673 2.13608 A16 2.71237 0.00017 0.00000 -0.03388 -0.03412 2.67825 A17 1.37597 -0.00034 0.00000 0.00541 0.00526 1.38122 A18 2.03192 0.00016 0.00000 0.00079 -0.00014 2.03178 A19 0.66703 -0.00047 0.00000 -0.03774 -0.03795 0.62908 A20 1.74616 0.00098 0.00000 0.04029 0.04018 1.78634 A21 2.28374 -0.00060 0.00000 -0.01950 -0.01934 2.26440 A22 2.11908 0.00046 0.00000 -0.00230 -0.00192 2.11715 A23 2.13415 -0.00018 0.00000 0.00370 0.00337 2.13752 A24 2.02995 -0.00028 0.00000 -0.00140 -0.00145 2.02850 A25 2.30322 0.00059 0.00000 0.03508 0.03538 2.33860 A26 0.60768 0.00011 0.00000 0.01959 0.01997 0.62765 A27 1.70744 -0.00077 0.00000 -0.03366 -0.03344 1.67400 A28 2.14862 0.00039 0.00000 -0.00941 -0.00984 2.13878 A29 2.08846 0.00024 0.00000 0.00132 0.00132 2.08978 A30 2.04604 -0.00062 0.00000 0.00820 0.00858 2.05462 A31 1.97239 -0.00022 0.00000 0.00409 0.00413 1.97653 A32 1.90584 0.00018 0.00000 -0.00268 -0.00227 1.90357 A33 1.90760 -0.00026 0.00000 -0.00159 -0.00176 1.90585 A34 1.89837 0.00001 0.00000 -0.00464 -0.00484 1.89354 A35 1.90872 0.00026 0.00000 0.00448 0.00411 1.91282 A36 1.86802 0.00005 0.00000 0.00010 0.00040 1.86842 A37 1.02111 -0.00073 0.00000 -0.01712 -0.01702 1.00408 A38 1.17906 0.00076 0.00000 0.02414 0.02406 1.20311 A39 0.71769 -0.00015 0.00000 0.02524 0.02528 0.74298 A40 0.70817 0.00016 0.00000 0.02250 0.02304 0.73121 D1 2.24268 -0.00023 0.00000 -0.05004 -0.05043 2.19225 D2 0.60824 0.00006 0.00000 0.00411 0.00336 0.61160 D3 -0.89922 -0.00022 0.00000 -0.03713 -0.03717 -0.93639 D4 -1.94706 -0.00019 0.00000 -0.05740 -0.05763 -2.00469 D5 2.70169 0.00010 0.00000 -0.00325 -0.00384 2.69785 D6 1.19423 -0.00018 0.00000 -0.04449 -0.04437 1.14987 D7 0.09742 -0.00008 0.00000 -0.05059 -0.05092 0.04651 D8 -1.53701 0.00022 0.00000 0.00356 0.00288 -1.53414 D9 -3.04447 -0.00006 0.00000 -0.03768 -0.03765 -3.08213 D10 -2.09481 -0.00015 0.00000 0.06440 0.06500 -2.02981 D11 2.07307 -0.00014 0.00000 0.06948 0.07002 2.14309 D12 0.03496 -0.00015 0.00000 0.07177 0.07182 0.10678 D13 2.09420 -0.00018 0.00000 0.06958 0.06970 2.16391 D14 -0.02110 -0.00017 0.00000 0.07466 0.07473 0.05362 D15 -2.05921 -0.00018 0.00000 0.07695 0.07652 -1.98269 D16 0.05335 -0.00012 0.00000 0.06734 0.06803 0.12138 D17 -2.06195 -0.00011 0.00000 0.07241 0.07305 -1.98890 D18 2.18313 -0.00012 0.00000 0.07471 0.07484 2.25797 D19 2.67066 -0.00021 0.00000 0.00762 0.00643 2.67709 D20 0.50152 -0.00020 0.00000 0.01168 0.01036 0.51188 D21 -1.55336 -0.00012 0.00000 0.01305 0.01217 -1.54118 D22 -0.48832 0.00022 0.00000 -0.03198 -0.03122 -0.51954 D23 3.13828 -0.00006 0.00000 0.01683 0.01765 -3.12725 D24 -0.00198 0.00008 0.00000 0.01474 0.01507 0.01309 D25 0.24705 -0.00021 0.00000 -0.01136 -0.01165 0.23540 D26 -2.40953 -0.00049 0.00000 0.03745 0.03722 -2.37231 D27 0.73339 -0.00035 0.00000 0.03536 0.03465 0.76804 D28 2.65359 0.00021 0.00000 -0.04549 -0.04509 2.60850 D29 -0.00299 -0.00008 0.00000 0.00332 0.00378 0.00079 D30 3.13993 0.00006 0.00000 0.00123 0.00121 3.14114 D31 0.28367 -0.00025 0.00000 0.01090 0.01037 0.29404 D32 -1.28061 -0.00025 0.00000 0.06231 0.06128 -1.21933 D33 2.77420 -0.00023 0.00000 0.00680 0.00652 2.78072 D34 -1.63888 0.00007 0.00000 -0.04900 -0.04894 -1.68782 D35 3.08002 0.00007 0.00000 0.00240 0.00198 3.08200 D36 0.85165 0.00009 0.00000 -0.05311 -0.05279 0.79887 D37 2.16132 0.00003 0.00000 -0.01475 -0.01467 2.14665 D38 0.59704 0.00003 0.00000 0.03666 0.03625 0.63328 D39 -1.63133 0.00005 0.00000 -0.01886 -0.01852 -1.64985 D40 0.94029 0.00024 0.00000 0.04125 0.04107 0.98136 D41 -2.20159 0.00025 0.00000 0.05330 0.05332 -2.14827 D42 0.28757 0.00014 0.00000 0.00733 0.00727 0.29484 D43 -1.23747 0.00022 0.00000 -0.03396 -0.03256 -1.27003 D44 1.01567 -0.00004 0.00000 -0.06793 -0.06754 0.94813 D45 -2.85133 0.00018 0.00000 -0.03412 -0.03359 -2.88492 D46 0.03021 0.00027 0.00000 0.04142 0.04165 0.07186 D47 2.28335 0.00001 0.00000 0.00746 0.00667 2.29001 D48 -1.58365 0.00023 0.00000 0.04127 0.04062 -1.54303 D49 2.32002 0.00008 0.00000 0.00258 0.00340 2.32342 D50 -1.71003 -0.00017 0.00000 -0.03138 -0.03158 -1.74161 D51 0.70616 0.00004 0.00000 0.00243 0.00237 0.70853 D52 0.34398 0.00034 0.00000 0.02435 0.02546 0.36944 D53 1.09394 0.00072 0.00000 0.04456 0.04457 1.13851 D54 -2.03487 0.00055 0.00000 0.03464 0.03492 -1.99995 D55 -0.76546 -0.00030 0.00000 -0.01397 -0.01321 -0.77867 D56 -0.01550 0.00008 0.00000 0.00624 0.00591 -0.00959 D57 3.13887 -0.00008 0.00000 -0.00368 -0.00374 3.13513 D58 2.37968 -0.00047 0.00000 -0.01392 -0.01326 2.36642 D59 3.12964 -0.00009 0.00000 0.00630 0.00586 3.13550 D60 0.00083 -0.00026 0.00000 -0.00362 -0.00380 -0.00297 D61 0.61857 -0.00016 0.00000 0.01410 0.01287 0.63145 D62 2.73810 -0.00007 0.00000 0.01012 0.00929 2.74739 D63 -1.51058 0.00014 0.00000 0.01012 0.00931 -1.50126 D64 -1.43081 -0.00070 0.00000 -0.05917 -0.05948 -1.49030 D65 0.68871 -0.00062 0.00000 -0.06315 -0.06306 0.62565 D66 2.72322 -0.00041 0.00000 -0.06314 -0.06304 2.66018 D67 1.69829 -0.00054 0.00000 -0.04952 -0.05006 1.64823 D68 -2.46537 -0.00045 0.00000 -0.05350 -0.05364 -2.51901 D69 -0.43086 -0.00024 0.00000 -0.05349 -0.05362 -0.48448 D70 0.25475 -0.00016 0.00000 -0.00103 -0.00098 0.25377 D71 2.85118 0.00009 0.00000 0.01437 0.01521 2.86638 D72 -0.27838 -0.00007 0.00000 0.00515 0.00615 -0.27223 D73 0.49222 0.00006 0.00000 0.00935 0.00848 0.50070 D74 -1.66749 0.00022 0.00000 0.00899 0.00792 -1.65957 D75 2.55528 -0.00012 0.00000 0.00609 0.00541 2.56069 D76 -1.44252 0.00008 0.00000 -0.01936 -0.01894 -1.46146 D77 -1.47392 -0.00020 0.00000 0.07299 0.07199 -1.40192 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.140634 0.001800 NO RMS Displacement 0.035681 0.001200 NO Predicted change in Energy=-1.555973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.454683 0.524559 -0.550090 2 6 0 1.841672 0.405458 0.029792 3 6 0 2.720806 -0.537267 -0.235054 4 6 0 -2.678784 -0.578805 -0.198911 5 6 0 -1.608009 -0.543845 0.569110 6 6 0 -0.641714 0.625938 0.569526 7 1 0 0.408080 1.424842 -1.155911 8 1 0 2.095362 1.180550 0.733852 9 1 0 -1.394580 -1.369283 1.224706 10 1 0 -1.207881 1.539611 0.429026 11 1 0 -0.158032 0.697377 1.536372 12 1 0 0.242144 -0.313668 -1.200942 13 1 0 3.684538 -0.547797 0.238020 14 1 0 2.519853 -1.333260 -0.927873 15 1 0 -2.919466 0.234967 -0.859352 16 1 0 -3.358672 -1.409379 -0.202271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508040 0.000000 3 C 2.522307 1.315960 0.000000 4 C 3.340563 4.632019 5.399871 0.000000 5 C 2.578525 3.618333 4.402880 1.318195 0.000000 6 C 1.570320 2.550908 3.647867 2.488283 1.517273 7 H 1.086140 2.121373 3.169630 3.802523 3.303943 8 H 2.184183 1.077416 2.069022 5.172799 4.088475 9 H 3.186897 3.879542 4.445171 2.073818 1.075502 10 H 2.180164 3.278027 4.493217 2.654345 2.126150 11 H 2.181424 2.520678 3.598612 3.315726 2.139780 12 H 1.082316 2.142508 2.669589 3.099384 2.570823 13 H 3.493283 2.085237 1.073634 6.378381 5.302895 14 H 2.803415 2.097664 1.074237 5.303434 4.461320 15 H 3.400646 4.846450 5.727020 1.075330 2.089730 16 H 4.289845 5.512809 6.141799 1.073364 2.099762 6 7 8 9 10 6 C 0.000000 7 H 2.171969 0.000000 8 H 2.797531 2.545153 0.000000 9 H 2.230913 4.089505 4.349974 0.000000 10 H 1.084012 2.266390 3.336653 3.021526 0.000000 11 H 1.083441 2.845712 2.440344 2.428429 1.742916 12 H 2.190575 1.746992 3.067659 3.110780 2.862517 13 H 4.494887 4.070569 2.399691 5.238877 5.322548 14 H 4.009509 3.481195 3.043150 4.467401 4.898015 15 H 2.717113 3.546310 5.346113 3.040097 2.508294 16 H 3.481385 4.809434 6.109872 2.428071 3.704183 11 12 13 14 15 11 H 0.000000 12 H 2.945377 0.000000 13 H 4.242821 3.738384 0.000000 14 H 4.167381 2.510398 1.825582 0.000000 15 H 3.684947 3.226989 6.740165 5.661291 0.000000 16 H 4.207778 3.894072 7.109359 5.923626 1.824426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514066 0.382634 -0.632130 2 6 0 1.853116 0.304691 0.057112 3 6 0 2.677729 -0.720827 0.048289 4 6 0 -2.704338 -0.445588 -0.292596 5 6 0 -1.680307 -0.316673 0.527392 6 6 0 -0.635835 0.771673 0.364003 7 1 0 0.566232 1.142339 -1.406616 8 1 0 2.119231 1.190788 0.609234 9 1 0 -1.563983 -1.002643 1.347525 10 1 0 -1.127221 1.668620 0.004685 11 1 0 -0.205461 1.010155 1.329275 12 1 0 0.281392 -0.556729 -1.116762 13 1 0 3.609144 -0.690143 0.581407 14 1 0 2.462006 -1.628087 -0.484935 15 1 0 -2.848340 0.229552 -1.117087 16 1 0 -3.439582 -1.219316 -0.179140 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6555374 1.5555439 1.4976991 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3173703074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998323 -0.057881 -0.000916 0.000204 Ang= -6.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722625. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684348563 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000780641 -0.000873562 -0.000661072 2 6 -0.000018284 0.000410280 0.002195992 3 6 -0.000662963 0.000126394 0.000121453 4 6 0.000352180 -0.000373374 0.001473915 5 6 -0.002239482 0.001680837 -0.003103082 6 6 -0.001279586 0.000180286 0.000909416 7 1 0.000146059 -0.000223105 -0.000154426 8 1 0.001192996 0.000048991 -0.000148305 9 1 0.002116881 0.000333640 -0.000756600 10 1 0.000338221 -0.000265468 -0.000107476 11 1 -0.000225095 0.000003293 0.000040495 12 1 0.000044810 -0.000066814 0.000575323 13 1 0.000275153 -0.000303266 -0.000766872 14 1 -0.000736792 -0.000040544 0.000094305 15 1 -0.000845551 -0.000128627 0.000215359 16 1 0.000760811 -0.000508960 0.000071576 ------------------------------------------------------------------- Cartesian Forces: Max 0.003103082 RMS 0.000911694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001096718 RMS 0.000392238 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00074 0.00036 0.01069 0.01418 0.01592 Eigenvalues --- 0.01836 0.02011 0.02227 0.02448 0.02739 Eigenvalues --- 0.02830 0.03237 0.04041 0.04567 0.05802 Eigenvalues --- 0.05914 0.06378 0.06830 0.07454 0.07713 Eigenvalues --- 0.08780 0.10071 0.10885 0.12347 0.13144 Eigenvalues --- 0.14151 0.15091 0.15480 0.24287 0.25064 Eigenvalues --- 0.28460 0.31044 0.31627 0.32872 0.33712 Eigenvalues --- 0.33741 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.43528 0.562401000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R18 D46 D15 D18 D14 1 0.29235 -0.25250 -0.20759 -0.20014 -0.19940 R8 D47 D13 D48 D17 1 0.19780 -0.19725 -0.19647 -0.19471 -0.19195 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02519 -0.00053 -0.00022 -0.00074 2 R2 -0.17620 0.00230 -0.00100 0.00036 3 R3 -0.00197 -0.00021 0.00043 0.01069 4 R4 -0.02950 -0.00049 -0.00005 0.01418 5 R5 -0.00369 0.00032 -0.00038 0.01592 6 R6 -0.15630 0.14799 0.00020 0.01836 7 R7 -0.00501 -0.00089 -0.00013 0.02011 8 R8 -0.14032 0.19780 -0.00056 0.02227 9 R9 -0.00213 0.00005 0.00025 0.02448 10 R10 -0.00205 -0.00020 0.00000 0.02739 11 R11 0.00790 -0.00078 -0.00015 0.02830 12 R12 -0.00211 -0.00001 -0.00020 0.03237 13 R13 -0.00212 -0.00009 -0.00052 0.04041 14 R14 -0.03646 -0.00292 -0.00005 0.04567 15 R15 -0.01237 -0.00012 -0.00078 0.05802 16 R16 -0.03856 -0.00069 -0.00091 0.05914 17 R17 -0.00183 -0.00052 -0.00095 0.06378 18 R18 -0.28869 0.29235 0.00065 0.06830 19 R19 -0.31420 0.11568 -0.00061 0.07454 20 A1 0.04628 0.00494 0.00081 0.07713 21 A2 0.00021 0.01012 -0.00024 0.08780 22 A3 -0.01781 -0.00671 -0.00069 0.10071 23 A4 -0.05411 0.00278 -0.00062 0.10885 24 A5 -0.00473 -0.00662 0.00226 0.12347 25 A6 0.02879 -0.00447 -0.00116 0.13144 26 A7 0.02230 -0.01699 -0.00219 0.14151 27 A8 0.02009 -0.06843 -0.00014 0.15091 28 A9 -0.01599 0.01362 0.00061 0.15480 29 A10 0.01522 0.03404 0.00005 0.24287 30 A11 -0.00611 0.00342 -0.00056 0.25064 31 A12 -0.01471 0.01188 0.00008 0.28460 32 A13 0.00983 -0.04117 0.00024 0.31044 33 A14 -0.01819 0.00352 -0.00014 0.31627 34 A15 -0.00070 -0.00433 -0.00047 0.32872 35 A16 -0.04116 0.05071 -0.00004 0.33712 36 A17 -0.00329 0.00728 -0.00009 0.33741 37 A18 0.01887 0.00080 -0.00010 0.34986 38 A19 0.00975 0.00492 0.00007 0.34989 39 A20 -0.00093 -0.03390 -0.00002 0.35180 40 A21 -0.03611 0.03977 -0.00012 0.35186 41 A22 -0.00101 0.00334 -0.00128 0.43528 42 A23 -0.01516 -0.00447 0.00034 0.56240 43 A24 0.01626 0.00113 0.000001000.00000 44 A25 0.02318 -0.02882 0.000001000.00000 45 A26 0.01407 -0.05475 0.000001000.00000 46 A27 -0.02307 0.04300 0.000001000.00000 47 A28 0.00461 0.01153 0.000001000.00000 48 A29 -0.00024 0.00014 0.000001000.00000 49 A30 -0.00434 -0.01172 0.000001000.00000 50 A31 0.05857 -0.01579 0.000001000.00000 51 A32 -0.02115 0.00157 0.000001000.00000 52 A33 -0.06065 0.00148 0.000001000.00000 53 A34 -0.02624 0.00961 0.000001000.00000 54 A35 0.04009 -0.00108 0.000001000.00000 55 A36 0.00690 0.00541 0.000001000.00000 56 A37 0.04188 -0.03179 0.000001000.00000 57 A38 0.04915 -0.05962 0.000001000.00000 58 A39 0.05173 -0.06448 0.000001000.00000 59 A40 0.03846 -0.05892 0.000001000.00000 60 D1 0.02832 0.02510 0.000001000.00000 61 D2 0.01562 -0.00948 0.000001000.00000 62 D3 0.01000 0.02112 0.000001000.00000 63 D4 -0.01023 0.03820 0.000001000.00000 64 D5 -0.02293 0.00362 0.000001000.00000 65 D6 -0.02855 0.03423 0.000001000.00000 66 D7 0.01457 0.03498 0.000001000.00000 67 D8 0.00186 0.00040 0.000001000.00000 68 D9 -0.00375 0.03101 0.000001000.00000 69 D10 0.12942 -0.17910 0.000001000.00000 70 D11 0.13913 -0.18202 0.000001000.00000 71 D12 0.17684 -0.19022 0.000001000.00000 72 D13 0.13618 -0.19647 0.000001000.00000 73 D14 0.14589 -0.19940 0.000001000.00000 74 D15 0.18361 -0.20759 0.000001000.00000 75 D16 0.13547 -0.18902 0.000001000.00000 76 D17 0.14517 -0.19195 0.000001000.00000 77 D18 0.18289 -0.20014 0.000001000.00000 78 D19 0.08158 -0.02649 0.000001000.00000 79 D20 0.03832 -0.02352 0.000001000.00000 80 D21 0.08900 -0.02069 0.000001000.00000 81 D22 -0.03220 0.07651 0.000001000.00000 82 D23 0.01428 -0.00341 0.000001000.00000 83 D24 -0.01323 -0.00241 0.000001000.00000 84 D25 0.00060 0.00816 0.000001000.00000 85 D26 0.04708 -0.07175 0.000001000.00000 86 D27 0.01956 -0.07076 0.000001000.00000 87 D28 -0.01310 0.08072 0.000001000.00000 88 D29 0.03338 0.00081 0.000001000.00000 89 D30 0.00587 0.00180 0.000001000.00000 90 D31 0.16078 -0.16123 0.000001000.00000 91 D32 0.17014 -0.16839 0.000001000.00000 92 D33 0.15370 -0.12813 0.000001000.00000 93 D34 0.14180 -0.09065 0.000001000.00000 94 D35 0.15117 -0.09780 0.000001000.00000 95 D36 0.13472 -0.05755 0.000001000.00000 96 D37 0.15235 -0.15127 0.000001000.00000 97 D38 0.16171 -0.15842 0.000001000.00000 98 D39 0.14526 -0.11817 0.000001000.00000 99 D40 0.02290 -0.08068 0.000001000.00000 100 D41 0.00575 -0.08417 0.000001000.00000 101 D42 0.00494 -0.00887 0.000001000.00000 102 D43 0.14586 -0.09876 0.000001000.00000 103 D44 0.13796 -0.04352 0.000001000.00000 104 D45 0.11829 -0.04098 0.000001000.00000 105 D46 0.17699 -0.25250 0.000001000.00000 106 D47 0.16910 -0.19725 0.000001000.00000 107 D48 0.14942 -0.19471 0.000001000.00000 108 D49 0.16200 -0.16308 0.000001000.00000 109 D50 0.15410 -0.10784 0.000001000.00000 110 D51 0.13443 -0.10530 0.000001000.00000 111 D52 0.00280 -0.02139 0.000001000.00000 112 D53 0.02390 -0.08691 0.000001000.00000 113 D54 0.01398 -0.06763 0.000001000.00000 114 D55 -0.00955 0.05046 0.000001000.00000 115 D56 0.01154 -0.01506 0.000001000.00000 116 D57 0.00163 0.00422 0.000001000.00000 117 D58 -0.03940 0.05208 0.000001000.00000 118 D59 -0.01830 -0.01344 0.000001000.00000 119 D60 -0.02822 0.00584 0.000001000.00000 120 D61 0.02924 -0.02697 0.000001000.00000 121 D62 0.02207 -0.02849 0.000001000.00000 122 D63 0.03762 -0.01718 0.000001000.00000 123 D64 -0.00327 0.03096 0.000001000.00000 124 D65 -0.01045 0.02944 0.000001000.00000 125 D66 0.00510 0.04075 0.000001000.00000 126 D67 0.00646 0.01207 0.000001000.00000 127 D68 -0.00071 0.01055 0.000001000.00000 128 D69 0.01484 0.02186 0.000001000.00000 129 D70 0.00782 -0.00683 0.000001000.00000 130 D71 0.01559 0.00205 0.000001000.00000 131 D72 0.00613 0.02037 0.000001000.00000 132 D73 0.02931 -0.01877 0.000001000.00000 133 D74 -0.01273 -0.00644 0.000001000.00000 134 D75 -0.04992 -0.01318 0.000001000.00000 135 D76 0.13234 -0.10478 0.000001000.00000 136 D77 0.15804 -0.18683 0.000001000.00000 RFO step: Lambda0=5.899383755D-05 Lambda=-9.69058046D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06408490 RMS(Int)= 0.00479059 Iteration 2 RMS(Cart)= 0.00472248 RMS(Int)= 0.00146078 Iteration 3 RMS(Cart)= 0.00002360 RMS(Int)= 0.00146052 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00146052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84978 0.00013 0.00000 -0.00678 -0.00578 2.84401 R2 2.96747 0.00037 0.00000 -0.00137 -0.00007 2.96740 R3 2.05251 -0.00011 0.00000 -0.00077 -0.00077 2.05174 R4 2.04528 -0.00027 0.00000 -0.00168 -0.00205 2.04323 R5 2.48680 -0.00042 0.00000 -0.00209 -0.00040 2.48641 R6 6.83766 0.00041 0.00000 -0.02186 -0.02113 6.81653 R7 2.03602 0.00022 0.00000 0.00018 0.00070 2.03672 R8 10.20428 -0.00039 0.00000 0.06909 0.06612 10.27040 R9 2.02887 -0.00009 0.00000 0.00030 0.00030 2.02918 R10 2.03001 0.00011 0.00000 -0.00059 -0.00059 2.02942 R11 2.49103 -0.00110 0.00000 -0.00512 -0.00178 2.48925 R12 2.03208 -0.00004 0.00000 -0.00050 -0.00050 2.03158 R13 2.02836 -0.00009 0.00000 -0.00052 -0.00052 2.02784 R14 2.86723 -0.00040 0.00000 -0.00567 -0.00624 2.86099 R15 2.03240 -0.00015 0.00000 -0.00105 0.00095 2.03335 R16 2.04849 -0.00027 0.00000 -0.00274 -0.00317 2.04532 R17 2.04741 -0.00006 0.00000 0.00005 0.00005 2.04745 R18 8.22026 -0.00018 0.00000 0.01666 0.01689 8.23715 R19 5.40937 0.00002 0.00000 -0.00923 -0.00877 5.40060 A1 1.95314 0.00024 0.00000 -0.00035 0.00058 1.95372 A2 1.89590 -0.00025 0.00000 0.00494 0.00497 1.90087 A3 1.92910 0.00011 0.00000 0.00202 0.00140 1.93050 A4 1.89043 0.00010 0.00000 -0.00027 -0.00091 1.88952 A5 1.91946 -0.00024 0.00000 -0.00310 -0.00306 1.91641 A6 1.87350 0.00003 0.00000 -0.00331 -0.00311 1.87039 A7 2.20634 -0.00055 0.00000 -0.00200 -0.00039 2.20595 A8 0.64546 -0.00023 0.00000 -0.00181 -0.00223 0.64323 A9 1.99437 0.00079 0.00000 0.00421 0.00482 1.99919 A10 2.07027 -0.00038 0.00000 -0.04676 -0.04474 2.02553 A11 2.08240 -0.00023 0.00000 -0.00234 -0.00461 2.07779 A12 1.89212 0.00082 0.00000 0.04509 0.04596 1.93808 A13 0.84483 0.00040 0.00000 0.00773 0.00914 0.85397 A14 2.11533 -0.00011 0.00000 -0.00757 -0.00901 2.10632 A15 2.13608 -0.00022 0.00000 0.00554 0.00649 2.14257 A16 2.67825 0.00039 0.00000 -0.01979 -0.02195 2.65631 A17 1.38122 -0.00064 0.00000 0.00559 0.00619 1.38741 A18 2.03178 0.00033 0.00000 0.00203 0.00252 2.03430 A19 0.62908 -0.00053 0.00000 -0.09901 -0.10007 0.52902 A20 1.78634 0.00103 0.00000 0.08251 0.08076 1.86710 A21 2.26440 -0.00076 0.00000 -0.02483 -0.02520 2.23921 A22 2.11715 0.00042 0.00000 -0.00413 -0.00184 2.11532 A23 2.13752 -0.00028 0.00000 0.00151 0.00052 2.13805 A24 2.02850 -0.00015 0.00000 0.00261 0.00130 2.02980 A25 2.33860 0.00086 0.00000 0.07923 0.08005 2.41865 A26 0.62765 0.00008 0.00000 0.00422 0.00523 0.63288 A27 1.67400 -0.00107 0.00000 -0.06688 -0.06588 1.60812 A28 2.13878 0.00063 0.00000 -0.01004 -0.00751 2.13127 A29 2.08978 0.00029 0.00000 0.00323 0.00302 2.09280 A30 2.05462 -0.00092 0.00000 0.00678 0.00441 2.05903 A31 1.97653 -0.00014 0.00000 -0.00956 -0.01044 1.96609 A32 1.90357 0.00028 0.00000 0.00032 0.00038 1.90395 A33 1.90585 -0.00025 0.00000 0.00348 0.00382 1.90967 A34 1.89354 -0.00006 0.00000 0.00066 0.00135 1.89489 A35 1.91282 0.00016 0.00000 0.00399 0.00392 1.91674 A36 1.86842 0.00003 0.00000 0.00167 0.00153 1.86995 A37 1.00408 -0.00075 0.00000 -0.08496 -0.08549 0.91860 A38 1.20311 0.00103 0.00000 0.01970 0.02038 1.22350 A39 0.74298 -0.00020 0.00000 0.00038 0.00055 0.74353 A40 0.73121 0.00021 0.00000 0.00286 0.00303 0.73425 D1 2.19225 -0.00010 0.00000 -0.07905 -0.07840 2.11385 D2 0.61160 0.00004 0.00000 0.00442 0.00508 0.61668 D3 -0.93639 -0.00022 0.00000 -0.06711 -0.06666 -1.00304 D4 -2.00469 0.00002 0.00000 -0.07637 -0.07590 -2.08059 D5 2.69785 0.00016 0.00000 0.00710 0.00758 2.70543 D6 1.14987 -0.00010 0.00000 -0.06443 -0.06416 1.08570 D7 0.04651 -0.00003 0.00000 -0.07627 -0.07588 -0.02937 D8 -1.53414 0.00010 0.00000 0.00720 0.00760 -1.52654 D9 -3.08213 -0.00015 0.00000 -0.06433 -0.06414 3.13692 D10 -2.02981 -0.00023 0.00000 -0.00291 -0.00221 -2.03202 D11 2.14309 -0.00025 0.00000 0.00234 0.00265 2.14574 D12 0.10678 -0.00031 0.00000 -0.00179 -0.00156 0.10523 D13 2.16391 -0.00014 0.00000 -0.00865 -0.00814 2.15577 D14 0.05362 -0.00016 0.00000 -0.00340 -0.00328 0.05034 D15 -1.98269 -0.00022 0.00000 -0.00753 -0.00749 -1.99017 D16 0.12138 -0.00009 0.00000 -0.00278 -0.00219 0.11918 D17 -1.98890 -0.00012 0.00000 0.00246 0.00266 -1.98624 D18 2.25797 -0.00017 0.00000 -0.00167 -0.00154 2.25643 D19 2.67709 -0.00008 0.00000 -0.00224 -0.00168 2.67541 D20 0.51188 -0.00029 0.00000 -0.00103 -0.00126 0.51062 D21 -1.54118 -0.00030 0.00000 0.00288 0.00324 -1.53794 D22 -0.51954 0.00012 0.00000 -0.00193 -0.00489 -0.52444 D23 -3.12725 -0.00037 0.00000 0.02219 0.02133 -3.10592 D24 0.01309 -0.00013 0.00000 0.02082 0.02030 0.03340 D25 0.23540 -0.00037 0.00000 -0.02742 -0.03124 0.20416 D26 -2.37231 -0.00086 0.00000 -0.00331 -0.00502 -2.37733 D27 0.76804 -0.00062 0.00000 -0.00468 -0.00605 0.76199 D28 2.60850 0.00025 0.00000 -0.01437 -0.01704 2.59146 D29 0.00079 -0.00024 0.00000 0.00975 0.00918 0.00997 D30 3.14114 0.00000 0.00000 0.00838 0.00815 -3.13390 D31 0.29404 -0.00020 0.00000 -0.13526 -0.13574 0.15830 D32 -1.21933 -0.00031 0.00000 -0.00583 -0.00538 -1.22471 D33 2.78072 -0.00024 0.00000 -0.13079 -0.13013 2.65060 D34 -1.68782 0.00025 0.00000 -0.18853 -0.19015 -1.87797 D35 3.08200 0.00015 0.00000 -0.05909 -0.05980 3.02220 D36 0.79887 0.00022 0.00000 -0.18405 -0.18454 0.61432 D37 2.14665 0.00006 0.00000 -0.18619 -0.18669 1.95996 D38 0.63328 -0.00005 0.00000 -0.05675 -0.05633 0.57695 D39 -1.64985 0.00002 0.00000 -0.18171 -0.18108 -1.83093 D40 0.98136 0.00014 0.00000 0.02504 0.02021 1.00157 D41 -2.14827 0.00003 0.00000 0.03606 0.03099 -2.11728 D42 0.29484 0.00016 0.00000 0.01338 0.00979 0.30463 D43 -1.27003 0.00037 0.00000 -0.14856 -0.14743 -1.41746 D44 0.94813 -0.00002 0.00000 -0.20905 -0.21130 0.73683 D45 -2.88492 0.00028 0.00000 -0.10823 -0.10912 -2.99404 D46 0.07186 0.00046 0.00000 -0.12372 -0.12137 -0.04951 D47 2.29001 0.00006 0.00000 -0.18421 -0.18524 2.10477 D48 -1.54303 0.00036 0.00000 -0.08339 -0.08306 -1.62609 D49 2.32342 0.00030 0.00000 -0.13206 -0.12944 2.19398 D50 -1.74161 -0.00010 0.00000 -0.19255 -0.19331 -1.93492 D51 0.70853 0.00021 0.00000 -0.09172 -0.09113 0.61740 D52 0.36944 0.00033 0.00000 0.05103 0.05387 0.42330 D53 1.13851 0.00083 0.00000 0.04326 0.04081 1.17932 D54 -1.99995 0.00064 0.00000 0.05389 0.05292 -1.94703 D55 -0.77867 -0.00042 0.00000 -0.00489 -0.00106 -0.77972 D56 -0.00959 0.00009 0.00000 -0.01267 -0.01412 -0.02370 D57 3.13513 -0.00010 0.00000 -0.00203 -0.00201 3.13313 D58 2.36642 -0.00067 0.00000 -0.00047 0.00262 2.36903 D59 3.13550 -0.00017 0.00000 -0.00824 -0.01044 3.12505 D60 -0.00297 -0.00036 0.00000 0.00239 0.00166 -0.00130 D61 0.63145 -0.00025 0.00000 -0.00460 -0.00540 0.62604 D62 2.74739 -0.00003 0.00000 -0.00997 -0.01073 2.73666 D63 -1.50126 0.00006 0.00000 -0.00539 -0.00596 -1.50722 D64 -1.49030 -0.00094 0.00000 -0.15164 -0.15053 -1.64083 D65 0.62565 -0.00072 0.00000 -0.15701 -0.15586 0.46979 D66 2.66018 -0.00063 0.00000 -0.15243 -0.15108 2.50910 D67 1.64823 -0.00075 0.00000 -0.16208 -0.16242 1.48581 D68 -2.51901 -0.00053 0.00000 -0.16744 -0.16775 -2.68676 D69 -0.48448 -0.00044 0.00000 -0.16287 -0.16297 -0.64745 D70 0.25377 -0.00014 0.00000 -0.01010 -0.01432 0.23945 D71 2.86638 0.00022 0.00000 0.03695 0.03500 2.90138 D72 -0.27223 0.00004 0.00000 0.04711 0.04663 -0.22560 D73 0.50070 0.00006 0.00000 0.00147 0.00126 0.50196 D74 -1.65957 0.00010 0.00000 0.01264 0.01302 -1.64654 D75 2.56069 -0.00007 0.00000 0.00668 0.00685 2.56754 D76 -1.46146 0.00001 0.00000 -0.17105 -0.17188 -1.63334 D77 -1.40192 -0.00025 0.00000 0.00138 0.00125 -1.40067 Item Value Threshold Converged? Maximum Force 0.001097 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.345151 0.001800 NO RMS Displacement 0.064893 0.001200 NO Predicted change in Energy=-7.581407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470576 0.526505 -0.574529 2 6 0 1.851224 0.427956 0.016297 3 6 0 2.715665 -0.544863 -0.177519 4 6 0 -2.719108 -0.550833 -0.147203 5 6 0 -1.578204 -0.575079 0.510754 6 6 0 -0.637636 0.611034 0.534754 7 1 0 0.411576 1.423487 -1.183428 8 1 0 2.115713 1.239717 0.674107 9 1 0 -1.284043 -1.463318 1.042060 10 1 0 -1.217042 1.513396 0.388189 11 1 0 -0.167872 0.687760 1.508065 12 1 0 0.274139 -0.314378 -1.225214 13 1 0 3.668253 -0.538234 0.318028 14 1 0 2.517123 -1.378246 -0.825105 15 1 0 -3.036948 0.328007 -0.678596 16 1 0 -3.383416 -1.392911 -0.180661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504984 0.000000 3 C 2.519102 1.315751 0.000000 4 C 3.393722 4.676826 5.434861 0.000000 5 C 2.566871 3.607152 4.348787 1.317254 0.000000 6 C 1.570282 2.548870 3.617742 2.479421 1.513971 7 H 1.085732 2.122029 3.192973 3.843552 3.289946 8 H 2.185004 1.077787 2.066382 5.220739 4.118883 9 H 3.106677 3.802500 4.281191 2.075183 1.076004 10 H 2.179181 3.275780 4.474666 2.608427 2.123014 11 H 2.184219 2.523810 3.560244 3.283722 2.139726 12 H 1.081232 2.140001 2.666803 3.190227 2.552005 13 H 3.486470 2.079943 1.073794 6.404294 5.250126 14 H 2.806995 2.100891 1.073924 5.344369 4.381929 15 H 3.514677 4.938329 5.839994 1.075064 2.087595 16 H 4.323488 5.545792 6.157758 1.073089 2.098975 6 7 8 9 10 6 C 0.000000 7 H 2.170962 0.000000 8 H 2.827648 2.527507 0.000000 9 H 2.231174 4.020144 4.358914 0.000000 10 H 1.082335 2.265052 3.356174 3.048419 0.000000 11 H 1.083466 2.849770 2.492971 2.467820 1.742571 12 H 2.187512 1.743792 3.068229 2.981363 2.857875 13 H 4.461891 4.087623 2.387108 5.089720 5.299077 14 H 3.969755 3.522986 3.043435 4.235848 4.876234 15 H 2.703520 3.653389 5.404714 3.040095 2.419760 16 H 3.473748 4.831108 6.156443 2.430508 3.669249 11 12 13 14 15 11 H 0.000000 12 H 2.944566 0.000000 13 H 4.199418 3.735199 0.000000 14 H 4.113546 2.514533 1.826875 0.000000 15 H 3.625259 3.416833 6.833985 5.812096 0.000000 16 H 4.185775 3.953737 7.120759 5.935645 1.824703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525857 0.459502 -0.602909 2 6 0 1.863818 0.316371 0.071146 3 6 0 2.667255 -0.723066 -0.001391 4 6 0 -2.748982 -0.370262 -0.279998 5 6 0 -1.648160 -0.418582 0.441814 6 6 0 -0.629745 0.701618 0.432346 7 1 0 0.561120 1.308910 -1.278243 8 1 0 2.149792 1.157238 0.681709 9 1 0 -1.444521 -1.280685 1.052629 10 1 0 -1.136498 1.626078 0.187348 11 1 0 -0.206829 0.822027 1.422569 12 1 0 0.305282 -0.414253 -1.200371 13 1 0 3.591037 -0.740816 0.545734 14 1 0 2.444944 -1.588982 -0.596438 15 1 0 -2.976861 0.484036 -0.891560 16 1 0 -3.467720 -1.167035 -0.289429 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9400253 1.5537997 1.4879708 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4691315545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998154 -0.060688 -0.002205 0.000258 Ang= -6.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722568. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685176881 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048670 0.000200251 -0.001090362 2 6 0.000490125 0.000163502 0.002707299 3 6 0.000511610 0.000756280 0.000885253 4 6 -0.000923539 -0.001097330 0.001335094 5 6 -0.002416378 0.002337506 -0.002666396 6 6 0.000083740 -0.000584934 0.001130422 7 1 0.000224937 -0.000000156 -0.000218354 8 1 0.000398283 -0.000205603 -0.000003217 9 1 0.002326670 0.000977833 -0.000867301 10 1 -0.000372295 0.000558474 -0.000075142 11 1 0.000287731 -0.000182038 0.000154322 12 1 0.000161486 -0.000996605 0.000063705 13 1 0.000736881 -0.000840159 -0.001532435 14 1 -0.001168653 -0.000129776 0.000239870 15 1 -0.000842727 -0.000376584 -0.000034302 16 1 0.000453458 -0.000580662 -0.000028455 ------------------------------------------------------------------- Cartesian Forces: Max 0.002707299 RMS 0.001018562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001180117 RMS 0.000423073 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00066 0.00029 0.01047 0.01461 0.01578 Eigenvalues --- 0.01845 0.01969 0.02140 0.02435 0.02689 Eigenvalues --- 0.02751 0.03230 0.04007 0.04564 0.05727 Eigenvalues --- 0.05858 0.06298 0.06801 0.07483 0.07715 Eigenvalues --- 0.08724 0.09953 0.11406 0.12511 0.12938 Eigenvalues --- 0.14393 0.15002 0.15513 0.24370 0.25095 Eigenvalues --- 0.28545 0.30829 0.31618 0.32768 0.33712 Eigenvalues --- 0.33741 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.42573 0.560451000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R18 D46 D15 R8 D14 1 0.28323 -0.24848 -0.21385 0.20735 -0.20632 D18 D13 D17 D12 D16 1 -0.20589 -0.20000 -0.19836 -0.19350 -0.19204 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02144 0.00084 -0.00003 -0.00066 2 R2 -0.18815 -0.00092 -0.00103 0.00029 3 R3 -0.00189 0.00005 0.00042 0.01047 4 R4 -0.02970 -0.00027 0.00002 0.01461 5 R5 -0.00846 0.00103 -0.00029 0.01578 6 R6 -0.14828 0.14998 0.00023 0.01845 7 R7 -0.00754 -0.00106 -0.00001 0.01969 8 R8 -0.12252 0.20735 -0.00052 0.02140 9 R9 -0.00219 -0.00005 -0.00022 0.02435 10 R10 -0.00208 0.00000 0.00036 0.02689 11 R11 0.00937 0.00061 -0.00017 0.02751 12 R12 -0.00213 -0.00008 -0.00021 0.03230 13 R13 -0.00216 0.00011 -0.00036 0.04007 14 R14 -0.03408 -0.00292 0.00000 0.04564 15 R15 -0.01574 0.00020 0.00188 0.05727 16 R16 -0.03863 -0.00057 0.00017 0.05858 17 R17 -0.00178 -0.00014 -0.00026 0.06298 18 R18 -0.27993 0.28323 0.00063 0.06801 19 R19 -0.31975 0.11739 -0.00208 0.07483 20 A1 0.05002 0.00774 -0.00028 0.07715 21 A2 -0.00080 0.01061 0.00003 0.08724 22 A3 -0.01949 -0.00952 0.00083 0.09953 23 A4 -0.05474 0.00370 0.00005 0.11406 24 A5 -0.00399 -0.00775 -0.00256 0.12511 25 A6 0.02727 -0.00485 0.00078 0.12938 26 A7 0.02864 -0.02203 -0.00201 0.14393 27 A8 0.01685 -0.07092 -0.00038 0.15002 28 A9 -0.02168 0.01666 0.00054 0.15513 29 A10 0.02176 0.04027 0.00005 0.24370 30 A11 -0.00658 0.00564 0.00080 0.25095 31 A12 -0.01876 0.00946 0.00016 0.28545 32 A13 0.00232 -0.04327 0.00009 0.30829 33 A14 -0.01080 0.00584 -0.00013 0.31618 34 A15 -0.00531 -0.00671 -0.00053 0.32768 35 A16 -0.03543 0.05701 -0.00008 0.33712 36 A17 -0.00349 0.00453 0.00027 0.33741 37 A18 0.01605 0.00087 -0.00014 0.34986 38 A19 0.01294 0.00967 0.00011 0.34989 39 A20 -0.00249 -0.03642 -0.00015 0.35180 40 A21 -0.03345 0.03835 0.00012 0.35186 41 A22 -0.00131 0.00444 -0.00061 0.42573 42 A23 -0.01600 -0.00546 -0.00024 0.56045 43 A24 0.01747 0.00100 0.000001000.00000 44 A25 0.02128 -0.03148 0.000001000.00000 45 A26 0.01105 -0.05408 0.000001000.00000 46 A27 -0.02015 0.04256 0.000001000.00000 47 A28 0.00284 0.01848 0.000001000.00000 48 A29 0.00138 -0.00137 0.000001000.00000 49 A30 -0.00411 -0.01731 0.000001000.00000 50 A31 0.06133 -0.01664 0.000001000.00000 51 A32 -0.01980 0.00259 0.000001000.00000 52 A33 -0.06082 -0.00023 0.000001000.00000 53 A34 -0.02792 0.01214 0.000001000.00000 54 A35 0.03905 -0.00181 0.000001000.00000 55 A36 0.00555 0.00515 0.000001000.00000 56 A37 0.04503 -0.02718 0.000001000.00000 57 A38 0.04470 -0.05632 0.000001000.00000 58 A39 0.04936 -0.06778 0.000001000.00000 59 A40 0.03642 -0.06042 0.000001000.00000 60 D1 0.03229 0.03879 0.000001000.00000 61 D2 0.01746 -0.00762 0.000001000.00000 62 D3 0.01451 0.02586 0.000001000.00000 63 D4 -0.00521 0.05522 0.000001000.00000 64 D5 -0.02004 0.00882 0.000001000.00000 65 D6 -0.02299 0.04229 0.000001000.00000 66 D7 0.01614 0.05018 0.000001000.00000 67 D8 0.00130 0.00377 0.000001000.00000 68 D9 -0.00165 0.03724 0.000001000.00000 69 D10 0.12647 -0.17965 0.000001000.00000 70 D11 0.13557 -0.18597 0.000001000.00000 71 D12 0.17468 -0.19350 0.000001000.00000 72 D13 0.13266 -0.20000 0.000001000.00000 73 D14 0.14176 -0.20632 0.000001000.00000 74 D15 0.18087 -0.21385 0.000001000.00000 75 D16 0.13336 -0.19204 0.000001000.00000 76 D17 0.14246 -0.19836 0.000001000.00000 77 D18 0.18157 -0.20589 0.000001000.00000 78 D19 0.08640 -0.02647 0.000001000.00000 79 D20 0.03902 -0.02435 0.000001000.00000 80 D21 0.09085 -0.02187 0.000001000.00000 81 D22 -0.02341 0.06996 0.000001000.00000 82 D23 0.01771 -0.01500 0.000001000.00000 83 D24 -0.01334 -0.01184 0.000001000.00000 84 D25 0.00711 0.00615 0.000001000.00000 85 D26 0.04824 -0.07881 0.000001000.00000 86 D27 0.01718 -0.07565 0.000001000.00000 87 D28 -0.00507 0.08353 0.000001000.00000 88 D29 0.03606 -0.00142 0.000001000.00000 89 D30 0.00500 0.00173 0.000001000.00000 90 D31 0.15995 -0.15318 0.000001000.00000 91 D32 0.17218 -0.16797 0.000001000.00000 92 D33 0.15727 -0.12322 0.000001000.00000 93 D34 0.14128 -0.07484 0.000001000.00000 94 D35 0.15352 -0.08963 0.000001000.00000 95 D36 0.13861 -0.04488 0.000001000.00000 96 D37 0.14914 -0.14327 0.000001000.00000 97 D38 0.16138 -0.15806 0.000001000.00000 98 D39 0.14647 -0.11331 0.000001000.00000 99 D40 0.02259 -0.08902 0.000001000.00000 100 D41 0.00565 -0.10049 0.000001000.00000 101 D42 0.00993 -0.01424 0.000001000.00000 102 D43 0.15488 -0.09858 0.000001000.00000 103 D44 0.14680 -0.02922 0.000001000.00000 104 D45 0.12177 -0.02907 0.000001000.00000 105 D46 0.17818 -0.24848 0.000001000.00000 106 D47 0.17010 -0.17912 0.000001000.00000 107 D48 0.14508 -0.17897 0.000001000.00000 108 D49 0.16513 -0.16339 0.000001000.00000 109 D50 0.15706 -0.09403 0.000001000.00000 110 D51 0.13203 -0.09388 0.000001000.00000 111 D52 0.00926 -0.03593 0.000001000.00000 112 D53 0.02296 -0.09185 0.000001000.00000 113 D54 0.01419 -0.07660 0.000001000.00000 114 D55 -0.00448 0.04707 0.000001000.00000 115 D56 0.00922 -0.00885 0.000001000.00000 116 D57 0.00044 0.00640 0.000001000.00000 117 D58 -0.03148 0.04884 0.000001000.00000 118 D59 -0.01778 -0.00709 0.000001000.00000 119 D60 -0.02655 0.00816 0.000001000.00000 120 D61 0.03026 -0.02920 0.000001000.00000 121 D62 0.02549 -0.02827 0.000001000.00000 122 D63 0.03796 -0.01613 0.000001000.00000 123 D64 0.00074 0.03074 0.000001000.00000 124 D65 -0.00403 0.03167 0.000001000.00000 125 D66 0.00844 0.04381 0.000001000.00000 126 D67 0.00940 0.01591 0.000001000.00000 127 D68 0.00463 0.01684 0.000001000.00000 128 D69 0.01710 0.02898 0.000001000.00000 129 D70 0.01472 -0.01179 0.000001000.00000 130 D71 0.02503 -0.00942 0.000001000.00000 131 D72 0.01655 0.00490 0.000001000.00000 132 D73 0.03034 -0.01804 0.000001000.00000 133 D74 -0.01504 -0.00687 0.000001000.00000 134 D75 -0.04936 -0.01405 0.000001000.00000 135 D76 0.13764 -0.10578 0.000001000.00000 136 D77 0.15772 -0.19204 0.000001000.00000 RFO step: Lambda0=1.623517577D-06 Lambda=-1.06246134D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06604427 RMS(Int)= 0.00536904 Iteration 2 RMS(Cart)= 0.00459905 RMS(Int)= 0.00208173 Iteration 3 RMS(Cart)= 0.00002186 RMS(Int)= 0.00208160 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00208160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84401 0.00047 0.00000 -0.00062 0.00030 2.84430 R2 2.96740 -0.00001 0.00000 0.00069 0.00290 2.97030 R3 2.05174 0.00011 0.00000 0.00017 0.00017 2.05191 R4 2.04323 0.00033 0.00000 0.00210 0.00201 2.04524 R5 2.48641 -0.00041 0.00000 0.00055 -0.00025 2.48616 R6 6.81653 0.00059 0.00000 -0.04033 -0.03776 6.77877 R7 2.03672 0.00019 0.00000 -0.00031 -0.00079 2.03593 R8 10.27040 0.00059 0.00000 0.04822 0.04350 10.31390 R9 2.02918 -0.00006 0.00000 0.00018 0.00018 2.02936 R10 2.02942 0.00017 0.00000 0.00017 0.00017 2.02959 R11 2.48925 -0.00023 0.00000 0.00086 0.00539 2.49464 R12 2.03158 -0.00004 0.00000 -0.00060 -0.00060 2.03097 R13 2.02784 0.00018 0.00000 0.00070 0.00070 2.02854 R14 2.86099 0.00002 0.00000 -0.00296 -0.00293 2.85806 R15 2.03335 -0.00031 0.00000 -0.00107 0.00094 2.03429 R16 2.04532 0.00040 0.00000 0.00128 0.00093 2.04625 R17 2.04745 0.00025 0.00000 0.00174 0.00174 2.04919 R18 8.23715 -0.00056 0.00000 -0.05780 -0.05680 8.18036 R19 5.40060 0.00048 0.00000 -0.01617 -0.01574 5.38486 A1 1.95372 -0.00008 0.00000 -0.00231 -0.00077 1.95295 A2 1.90087 -0.00024 0.00000 0.00163 0.00176 1.90263 A3 1.93050 0.00021 0.00000 0.00083 -0.00021 1.93029 A4 1.88952 0.00028 0.00000 0.00009 -0.00088 1.88864 A5 1.91641 -0.00023 0.00000 -0.00049 -0.00051 1.91590 A6 1.87039 0.00007 0.00000 0.00036 0.00069 1.87109 A7 2.20595 -0.00046 0.00000 -0.00074 0.00348 2.20944 A8 0.64323 -0.00014 0.00000 0.01068 0.01027 0.65350 A9 1.99919 0.00058 0.00000 0.00128 0.00132 2.00051 A10 2.02553 -0.00032 0.00000 -0.04609 -0.04233 1.98320 A11 2.07779 -0.00011 0.00000 -0.00061 -0.00487 2.07291 A12 1.93808 0.00063 0.00000 0.04093 0.04141 1.97949 A13 0.85397 0.00039 0.00000 0.01807 0.01850 0.87247 A14 2.10632 0.00020 0.00000 0.00290 0.00300 2.10932 A15 2.14257 -0.00051 0.00000 -0.00088 -0.00062 2.14195 A16 2.65631 0.00081 0.00000 -0.01607 -0.01722 2.63909 A17 1.38741 -0.00095 0.00000 -0.00662 -0.00626 1.38115 A18 2.03430 0.00032 0.00000 -0.00201 -0.00238 2.03192 A19 0.52902 -0.00067 0.00000 -0.10881 -0.10762 0.42140 A20 1.86710 0.00108 0.00000 0.09180 0.08910 1.95620 A21 2.23921 -0.00069 0.00000 -0.03762 -0.03811 2.20110 A22 2.11532 0.00047 0.00000 -0.00015 0.00393 2.11925 A23 2.13805 -0.00018 0.00000 0.00082 -0.00217 2.13587 A24 2.02980 -0.00028 0.00000 -0.00066 -0.00176 2.02805 A25 2.41865 0.00098 0.00000 0.09850 0.09707 2.51572 A26 0.63288 -0.00012 0.00000 0.01356 0.01458 0.64746 A27 1.60812 -0.00114 0.00000 -0.08554 -0.08346 1.52467 A28 2.13127 0.00082 0.00000 0.00068 0.00119 2.13246 A29 2.09280 0.00031 0.00000 0.00298 0.00493 2.09772 A30 2.05903 -0.00113 0.00000 -0.00388 -0.00654 2.05249 A31 1.96609 -0.00003 0.00000 -0.00616 -0.00663 1.95946 A32 1.90395 0.00010 0.00000 0.00176 0.00138 1.90532 A33 1.90967 -0.00034 0.00000 -0.00210 -0.00132 1.90835 A34 1.89489 -0.00016 0.00000 -0.00186 -0.00123 1.89366 A35 1.91674 0.00027 0.00000 0.00465 0.00412 1.92086 A36 1.86995 0.00017 0.00000 0.00423 0.00418 1.87414 A37 0.91860 -0.00059 0.00000 -0.07961 -0.07909 0.83951 A38 1.22350 0.00111 0.00000 0.04189 0.04243 1.26592 A39 0.74353 -0.00019 0.00000 0.00957 0.01024 0.75377 A40 0.73425 0.00007 0.00000 0.01128 0.01160 0.74585 D1 2.11385 -0.00011 0.00000 -0.07071 -0.06969 2.04416 D2 0.61668 -0.00005 0.00000 0.00531 0.00569 0.62237 D3 -1.00304 -0.00030 0.00000 -0.06729 -0.06624 -1.06929 D4 -2.08059 0.00003 0.00000 -0.07095 -0.07011 -2.15070 D5 2.70543 0.00009 0.00000 0.00506 0.00527 2.71069 D6 1.08570 -0.00017 0.00000 -0.06754 -0.06667 1.01904 D7 -0.02937 0.00009 0.00000 -0.06904 -0.06834 -0.09771 D8 -1.52654 0.00015 0.00000 0.00697 0.00704 -1.51950 D9 3.13692 -0.00010 0.00000 -0.06563 -0.06489 3.07203 D10 -2.03202 -0.00038 0.00000 0.02876 0.02980 -2.00221 D11 2.14574 -0.00023 0.00000 0.03389 0.03469 2.18044 D12 0.10523 -0.00029 0.00000 0.02899 0.02962 0.13485 D13 2.15577 -0.00021 0.00000 0.02809 0.02868 2.18445 D14 0.05034 -0.00006 0.00000 0.03323 0.03357 0.08391 D15 -1.99017 -0.00012 0.00000 0.02832 0.02850 -1.96167 D16 0.11918 -0.00032 0.00000 0.02787 0.02863 0.14781 D17 -1.98624 -0.00017 0.00000 0.03301 0.03352 -1.95272 D18 2.25643 -0.00023 0.00000 0.02810 0.02845 2.28488 D19 2.67541 -0.00016 0.00000 0.00014 0.00094 2.67634 D20 0.51062 -0.00004 0.00000 0.00284 0.00242 0.51304 D21 -1.53794 -0.00029 0.00000 0.00279 0.00335 -1.53459 D22 -0.52444 -0.00002 0.00000 -0.02590 -0.02653 -0.55096 D23 -3.10592 -0.00087 0.00000 0.00281 0.00261 -3.10331 D24 0.03340 -0.00041 0.00000 0.00427 0.00378 0.03718 D25 0.20416 -0.00032 0.00000 -0.03830 -0.03928 0.16488 D26 -2.37733 -0.00118 0.00000 -0.00959 -0.01014 -2.38747 D27 0.76199 -0.00072 0.00000 -0.00812 -0.00897 0.75302 D28 2.59146 0.00020 0.00000 -0.02943 -0.03002 2.56144 D29 0.00997 -0.00066 0.00000 -0.00072 -0.00088 0.00909 D30 -3.13390 -0.00020 0.00000 0.00075 0.00029 -3.13360 D31 0.15830 -0.00023 0.00000 -0.11286 -0.11546 0.04284 D32 -1.22471 -0.00031 0.00000 0.02439 0.02479 -1.19992 D33 2.65060 -0.00022 0.00000 -0.11781 -0.11715 2.53345 D34 -1.87797 0.00013 0.00000 -0.16780 -0.17229 -2.05026 D35 3.02220 0.00005 0.00000 -0.03055 -0.03204 2.99016 D36 0.61432 0.00014 0.00000 -0.17275 -0.17398 0.44035 D37 1.95996 -0.00007 0.00000 -0.16225 -0.16413 1.79583 D38 0.57695 -0.00015 0.00000 -0.02500 -0.02389 0.55306 D39 -1.83093 -0.00006 0.00000 -0.16719 -0.16582 -1.99675 D40 1.00157 0.00016 0.00000 0.03030 0.02500 1.02658 D41 -2.11728 -0.00001 0.00000 0.03345 0.02804 -2.08923 D42 0.30463 0.00012 0.00000 0.00817 0.00418 0.30881 D43 -1.41746 0.00051 0.00000 -0.11278 -0.10777 -1.52523 D44 0.73683 0.00000 0.00000 -0.19969 -0.20144 0.53539 D45 -2.99404 0.00024 0.00000 -0.09386 -0.09489 -3.08893 D46 -0.04951 0.00078 0.00000 -0.04675 -0.04248 -0.09199 D47 2.10477 0.00028 0.00000 -0.13367 -0.13614 1.96863 D48 -1.62609 0.00052 0.00000 -0.02783 -0.02960 -1.65569 D49 2.19398 0.00044 0.00000 -0.08731 -0.08233 2.11165 D50 -1.93492 -0.00006 0.00000 -0.17423 -0.17600 -2.11092 D51 0.61740 0.00018 0.00000 -0.06839 -0.06945 0.54794 D52 0.42330 0.00050 0.00000 0.06801 0.07624 0.49954 D53 1.17932 0.00085 0.00000 0.06125 0.06070 1.24002 D54 -1.94703 0.00071 0.00000 0.07912 0.08083 -1.86620 D55 -0.77972 -0.00023 0.00000 -0.00793 -0.00149 -0.78121 D56 -0.02370 0.00012 0.00000 -0.01469 -0.01702 -0.04073 D57 3.13313 -0.00002 0.00000 0.00318 0.00310 3.13623 D58 2.36903 -0.00058 0.00000 -0.00908 -0.00275 2.36629 D59 3.12505 -0.00023 0.00000 -0.01584 -0.01828 3.10677 D60 -0.00130 -0.00038 0.00000 0.00202 0.00185 0.00054 D61 0.62604 0.00006 0.00000 0.00176 0.00048 0.62652 D62 2.73666 0.00006 0.00000 -0.00125 -0.00286 2.73380 D63 -1.50722 0.00032 0.00000 0.00536 0.00378 -1.50344 D64 -1.64083 -0.00063 0.00000 -0.16254 -0.15976 -1.80058 D65 0.46979 -0.00063 0.00000 -0.16556 -0.16309 0.30670 D66 2.50910 -0.00037 0.00000 -0.15895 -0.15646 2.35264 D67 1.48581 -0.00048 0.00000 -0.18002 -0.17929 1.30652 D68 -2.68676 -0.00048 0.00000 -0.18304 -0.18263 -2.86939 D69 -0.64745 -0.00022 0.00000 -0.17643 -0.17599 -0.82344 D70 0.23945 -0.00012 0.00000 -0.01673 -0.01965 0.21980 D71 2.90138 0.00037 0.00000 0.03706 0.03680 2.93818 D72 -0.22560 0.00021 0.00000 0.05416 0.05596 -0.16964 D73 0.50196 0.00016 0.00000 0.00458 0.00396 0.50593 D74 -1.64654 0.00023 0.00000 0.01223 0.01202 -1.63453 D75 2.56754 -0.00009 0.00000 0.00540 0.00549 2.57303 D76 -1.63334 -0.00013 0.00000 -0.16480 -0.16472 -1.79806 D77 -1.40067 -0.00010 0.00000 0.03235 0.03190 -1.36878 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.380721 0.001800 NO RMS Displacement 0.066566 0.001200 NO Predicted change in Energy=-8.240644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491522 0.547052 -0.601792 2 6 0 1.860433 0.437968 0.014350 3 6 0 2.702015 -0.564678 -0.117154 4 6 0 -2.755733 -0.545673 -0.083789 5 6 0 -1.548003 -0.593104 0.447078 6 6 0 -0.638432 0.614524 0.488737 7 1 0 0.442895 1.453661 -1.197367 8 1 0 2.138761 1.269935 0.639722 9 1 0 -1.165627 -1.519273 0.840590 10 1 0 -1.237511 1.501643 0.325530 11 1 0 -0.185659 0.705414 1.469874 12 1 0 0.307013 -0.284722 -1.269227 13 1 0 3.646309 -0.561838 0.394259 14 1 0 2.492813 -1.421795 -0.729601 15 1 0 -3.158998 0.369231 -0.478004 16 1 0 -3.391798 -1.408345 -0.143205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505140 0.000000 3 C 2.521329 1.315619 0.000000 4 C 3.465117 4.720822 5.457883 0.000000 5 C 2.561200 3.587171 4.287403 1.320106 0.000000 6 C 1.571815 2.549616 3.593912 2.481291 1.512422 7 H 1.085824 2.123512 3.216237 3.933015 3.295015 8 H 2.185707 1.077370 2.062989 5.270291 4.135246 9 H 3.016009 3.697364 4.097216 2.081059 1.076500 10 H 2.181909 3.290212 4.470517 2.581481 2.121119 11 H 2.185281 2.525187 3.531353 3.253363 2.142019 12 H 1.082294 2.140786 2.672393 3.294506 2.545955 13 H 3.489188 2.081657 1.073891 6.419885 5.194675 14 H 2.810313 2.100496 1.074014 5.360214 4.289464 15 H 3.656944 5.043989 5.945912 1.074745 2.092168 16 H 4.371962 5.569526 6.151992 1.073458 2.100627 6 7 8 9 10 6 C 0.000000 7 H 2.171720 0.000000 8 H 2.857474 2.506913 0.000000 9 H 2.225943 3.947018 4.328858 0.000000 10 H 1.082827 2.268322 3.398767 3.065353 0.000000 11 H 1.084387 2.840621 2.531948 2.511089 1.746396 12 H 2.189279 1.745165 3.068606 2.853789 2.849545 13 H 4.444295 4.105773 2.385025 4.926523 5.302299 14 H 3.928821 3.562192 3.040692 3.982360 4.855421 15 H 2.710721 3.829765 5.488791 3.046090 2.370682 16 H 3.474533 4.899715 6.194614 2.436390 3.650849 11 12 13 14 15 11 H 0.000000 12 H 2.953941 0.000000 13 H 4.176943 3.740972 0.000000 14 H 4.066561 2.522271 1.825689 0.000000 15 H 3.570433 3.614819 6.923867 5.934142 0.000000 16 H 4.165253 4.026370 7.109177 5.913771 1.823750 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545016 0.523434 -0.593480 2 6 0 1.872860 0.320985 0.085706 3 6 0 2.648697 -0.737332 -0.008594 4 6 0 -2.790385 -0.342704 -0.230247 5 6 0 -1.614935 -0.472635 0.356366 6 6 0 -0.627385 0.669567 0.443209 7 1 0 0.586784 1.430666 -1.188627 8 1 0 2.178209 1.132425 0.725278 9 1 0 -1.316006 -1.422545 0.765222 10 1 0 -1.155724 1.595657 0.254192 11 1 0 -0.215817 0.730024 1.444633 12 1 0 0.335141 -0.294311 -1.270684 13 1 0 3.565994 -0.798998 0.546388 14 1 0 2.409900 -1.578607 -0.632083 15 1 0 -3.110873 0.597406 -0.640806 16 1 0 -3.480815 -1.159610 -0.321268 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0395017 1.5564427 1.4763742 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3688473099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999437 -0.033526 -0.001320 0.000129 Ang= -3.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722513. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686060536 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000385633 -0.000150750 -0.000947377 2 6 0.000796051 0.000638461 0.003069333 3 6 0.000291310 -0.000065958 0.000031288 4 6 0.002356621 -0.002525960 0.003042103 5 6 -0.004891129 0.003068448 -0.004632422 6 6 0.000395174 -0.000421914 0.000419408 7 1 0.000408488 -0.000336838 -0.000198596 8 1 -0.000071738 0.000187966 0.000329939 9 1 0.001406097 0.001283173 -0.000616419 10 1 0.000004334 0.000406282 0.000324319 11 1 0.000012016 -0.000275602 -0.000130499 12 1 0.000125967 -0.000520885 0.000296812 13 1 0.000485099 -0.000637319 -0.001287801 14 1 -0.001167343 -0.000075395 0.000077094 15 1 -0.000169817 -0.000275214 -0.000212414 16 1 0.000404501 -0.000298497 0.000435233 ------------------------------------------------------------------- Cartesian Forces: Max 0.004891129 RMS 0.001425915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003173447 RMS 0.000490253 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00058 0.00051 0.01032 0.01499 0.01578 Eigenvalues --- 0.01863 0.01867 0.02133 0.02431 0.02621 Eigenvalues --- 0.02707 0.03260 0.03970 0.04581 0.05500 Eigenvalues --- 0.05829 0.06188 0.06748 0.07257 0.07827 Eigenvalues --- 0.08486 0.09668 0.11249 0.12519 0.13395 Eigenvalues --- 0.14639 0.14952 0.15618 0.24490 0.25193 Eigenvalues --- 0.28644 0.30728 0.31594 0.32606 0.33712 Eigenvalues --- 0.33741 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.41755 0.557401000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R18 D46 D15 R8 D14 1 0.27662 -0.25327 -0.21714 0.21092 -0.21003 D18 D13 D17 D12 D16 1 -0.20858 -0.20170 -0.20148 -0.19411 -0.19315 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01713 0.00053 -0.00010 -0.00058 2 R2 -0.19766 -0.00336 -0.00094 0.00051 3 R3 -0.00186 0.00015 0.00034 0.01032 4 R4 -0.02854 -0.00062 0.00005 0.01499 5 R5 -0.01420 0.00127 -0.00013 0.01578 6 R6 -0.14282 0.14897 0.00027 0.01863 7 R7 -0.00995 -0.00116 0.00046 0.01867 8 R8 -0.11108 0.21092 -0.00037 0.02133 9 R9 -0.00223 -0.00008 -0.00056 0.02431 10 R10 -0.00211 0.00001 0.00056 0.02621 11 R11 0.01123 0.00050 0.00011 0.02707 12 R12 -0.00214 -0.00010 -0.00046 0.03260 13 R13 -0.00221 0.00011 -0.00063 0.03970 14 R14 -0.03164 -0.00338 -0.00025 0.04581 15 R15 -0.01913 0.00030 0.00185 0.05500 16 R16 -0.03715 -0.00102 0.00042 0.05829 17 R17 -0.00179 -0.00006 -0.00062 0.06188 18 R18 -0.27148 0.27662 0.00057 0.06748 19 R19 -0.32419 0.11850 -0.00150 0.07257 20 A1 0.05407 0.00851 -0.00018 0.07827 21 A2 -0.00048 0.01184 0.00029 0.08486 22 A3 -0.02161 -0.01108 0.00109 0.09668 23 A4 -0.05583 0.00475 0.00067 0.11249 24 A5 -0.00367 -0.00862 -0.00229 0.12519 25 A6 0.02557 -0.00545 -0.00027 0.13395 26 A7 0.03304 -0.02401 -0.00119 0.14639 27 A8 0.01428 -0.07179 -0.00016 0.14952 28 A9 -0.02717 0.01726 0.00061 0.15618 29 A10 0.02693 0.04406 0.00018 0.24490 30 A11 -0.00547 0.00717 0.00057 0.25193 31 A12 -0.02326 0.00708 -0.00034 0.28644 32 A13 -0.00561 -0.04478 0.00016 0.30728 33 A14 -0.00282 0.00411 -0.00019 0.31594 34 A15 -0.01018 -0.00623 -0.00118 0.32606 35 A16 -0.03107 0.05971 -0.00006 0.33712 36 A17 -0.00297 0.00471 -0.00022 0.33741 37 A18 0.01296 0.00212 -0.00022 0.34986 38 A19 0.01919 0.01457 0.00014 0.34989 39 A20 -0.00524 -0.03980 -0.00014 0.35180 40 A21 -0.02942 0.03849 -0.00011 0.35186 41 A22 -0.00164 0.00340 -0.00278 0.41755 42 A23 -0.01653 -0.00461 0.00216 0.55740 43 A24 0.01828 0.00119 0.000001000.00000 44 A25 0.01491 -0.03649 0.000001000.00000 45 A26 0.01038 -0.05336 0.000001000.00000 46 A27 -0.01711 0.04495 0.000001000.00000 47 A28 -0.00209 0.02181 0.000001000.00000 48 A29 0.00556 -0.00364 0.000001000.00000 49 A30 -0.00327 -0.01844 0.000001000.00000 50 A31 0.06268 -0.01812 0.000001000.00000 51 A32 -0.01763 0.00299 0.000001000.00000 52 A33 -0.06110 -0.00042 0.000001000.00000 53 A34 -0.02913 0.01427 0.000001000.00000 54 A35 0.03757 -0.00226 0.000001000.00000 55 A36 0.00524 0.00467 0.000001000.00000 56 A37 0.04793 -0.02220 0.000001000.00000 57 A38 0.03916 -0.05539 0.000001000.00000 58 A39 0.04778 -0.06985 0.000001000.00000 59 A40 0.03624 -0.06147 0.000001000.00000 60 D1 0.03449 0.04698 0.000001000.00000 61 D2 0.01718 -0.00304 0.000001000.00000 62 D3 0.01752 0.02862 0.000001000.00000 63 D4 -0.00158 0.06602 0.000001000.00000 64 D5 -0.01889 0.01600 0.000001000.00000 65 D6 -0.01854 0.04765 0.000001000.00000 66 D7 0.01663 0.06005 0.000001000.00000 67 D8 -0.00068 0.01003 0.000001000.00000 68 D9 -0.00033 0.04169 0.000001000.00000 69 D10 0.12655 -0.17868 0.000001000.00000 70 D11 0.13484 -0.18701 0.000001000.00000 71 D12 0.17354 -0.19411 0.000001000.00000 72 D13 0.13056 -0.20170 0.000001000.00000 73 D14 0.13886 -0.21003 0.000001000.00000 74 D15 0.17756 -0.21714 0.000001000.00000 75 D16 0.13369 -0.19315 0.000001000.00000 76 D17 0.14198 -0.20148 0.000001000.00000 77 D18 0.18068 -0.20858 0.000001000.00000 78 D19 0.08845 -0.02416 0.000001000.00000 79 D20 0.03717 -0.02137 0.000001000.00000 80 D21 0.09109 -0.01934 0.000001000.00000 81 D22 -0.01660 0.06407 0.000001000.00000 82 D23 0.02160 -0.02019 0.000001000.00000 83 D24 -0.01313 -0.01576 0.000001000.00000 84 D25 0.01212 0.00583 0.000001000.00000 85 D26 0.05033 -0.07844 0.000001000.00000 86 D27 0.01559 -0.07401 0.000001000.00000 87 D28 0.00072 0.08324 0.000001000.00000 88 D29 0.03892 -0.00103 0.000001000.00000 89 D30 0.00418 0.00340 0.000001000.00000 90 D31 0.15900 -0.14058 0.000001000.00000 91 D32 0.17229 -0.16191 0.000001000.00000 92 D33 0.16045 -0.11304 0.000001000.00000 93 D34 0.14137 -0.06308 0.000001000.00000 94 D35 0.15465 -0.08442 0.000001000.00000 95 D36 0.14281 -0.03555 0.000001000.00000 96 D37 0.14587 -0.13516 0.000001000.00000 97 D38 0.15915 -0.15649 0.000001000.00000 98 D39 0.14731 -0.10763 0.000001000.00000 99 D40 0.02246 -0.09513 0.000001000.00000 100 D41 0.00621 -0.11139 0.000001000.00000 101 D42 0.01494 -0.01930 0.000001000.00000 102 D43 0.16031 -0.10984 0.000001000.00000 103 D44 0.15422 -0.01979 0.000001000.00000 104 D45 0.12246 -0.02286 0.000001000.00000 105 D46 0.17689 -0.25327 0.000001000.00000 106 D47 0.17080 -0.16322 0.000001000.00000 107 D48 0.13904 -0.16630 0.000001000.00000 108 D49 0.16696 -0.17283 0.000001000.00000 109 D50 0.16087 -0.08278 0.000001000.00000 110 D51 0.12911 -0.08586 0.000001000.00000 111 D52 0.01307 -0.05704 0.000001000.00000 112 D53 0.02029 -0.10236 0.000001000.00000 113 D54 0.01361 -0.09254 0.000001000.00000 114 D55 -0.00156 0.04277 0.000001000.00000 115 D56 0.00565 -0.00255 0.000001000.00000 116 D57 -0.00103 0.00726 0.000001000.00000 117 D58 -0.02383 0.04666 0.000001000.00000 118 D59 -0.01662 0.00134 0.000001000.00000 119 D60 -0.02330 0.01115 0.000001000.00000 120 D61 0.02739 -0.02671 0.000001000.00000 121 D62 0.02530 -0.02479 0.000001000.00000 122 D63 0.03584 -0.01212 0.000001000.00000 123 D64 0.00444 0.03528 0.000001000.00000 124 D65 0.00235 0.03720 0.000001000.00000 125 D66 0.01289 0.04987 0.000001000.00000 126 D67 0.01113 0.02597 0.000001000.00000 127 D68 0.00904 0.02789 0.000001000.00000 128 D69 0.01958 0.04056 0.000001000.00000 129 D70 0.02075 -0.01538 0.000001000.00000 130 D71 0.02944 -0.02088 0.000001000.00000 131 D72 0.02305 -0.01230 0.000001000.00000 132 D73 0.02975 -0.01425 0.000001000.00000 133 D74 -0.01796 -0.00282 0.000001000.00000 134 D75 -0.04962 -0.01048 0.000001000.00000 135 D76 0.14234 -0.10516 0.000001000.00000 136 D77 0.15620 -0.19013 0.000001000.00000 RFO step: Lambda0=1.610890658D-05 Lambda=-9.05878800D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05523462 RMS(Int)= 0.00502079 Iteration 2 RMS(Cart)= 0.00356806 RMS(Int)= 0.00223956 Iteration 3 RMS(Cart)= 0.00001640 RMS(Int)= 0.00223951 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00223951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84430 0.00047 0.00000 -0.00037 -0.00033 2.84397 R2 2.97030 -0.00023 0.00000 -0.00586 -0.00364 2.96666 R3 2.05191 -0.00019 0.00000 -0.00083 -0.00083 2.05108 R4 2.04524 0.00012 0.00000 0.00039 0.00037 2.04561 R5 2.48616 0.00029 0.00000 0.00049 -0.00181 2.48435 R6 6.77877 0.00106 0.00000 -0.01350 -0.01041 6.76836 R7 2.03593 0.00041 0.00000 0.00085 0.00061 2.03655 R8 10.31390 -0.00077 0.00000 0.05527 0.05074 10.36465 R9 2.02936 -0.00019 0.00000 -0.00069 -0.00069 2.02867 R10 2.02959 0.00024 0.00000 0.00091 0.00091 2.03050 R11 2.49464 -0.00317 0.00000 -0.00834 -0.00390 2.49074 R12 2.03097 -0.00009 0.00000 -0.00102 -0.00102 2.02995 R13 2.02854 -0.00002 0.00000 0.00007 0.00007 2.02862 R14 2.85806 0.00016 0.00000 -0.00434 -0.00450 2.85356 R15 2.03429 -0.00055 0.00000 -0.00209 0.00011 2.03440 R16 2.04625 0.00023 0.00000 -0.00016 -0.00060 2.04564 R17 2.04919 -0.00014 0.00000 0.00042 0.00042 2.04962 R18 8.18036 -0.00027 0.00000 -0.02501 -0.02376 8.15659 R19 5.38486 0.00015 0.00000 0.00890 0.00912 5.39398 A1 1.95295 0.00000 0.00000 0.00185 0.00358 1.95653 A2 1.90263 -0.00042 0.00000 -0.00091 -0.00081 1.90182 A3 1.93029 0.00027 0.00000 -0.00138 -0.00278 1.92751 A4 1.88864 0.00031 0.00000 0.00459 0.00348 1.89212 A5 1.91590 -0.00019 0.00000 -0.00029 -0.00018 1.91571 A6 1.87109 0.00003 0.00000 -0.00398 -0.00348 1.86760 A7 2.20944 -0.00030 0.00000 -0.00950 -0.00576 2.20368 A8 0.65350 -0.00020 0.00000 -0.00420 -0.00461 0.64889 A9 2.00051 0.00031 0.00000 0.00255 0.00357 2.00408 A10 1.98320 0.00000 0.00000 -0.02708 -0.02326 1.95994 A11 2.07291 0.00000 0.00000 0.00721 0.00239 2.07530 A12 1.97949 0.00026 0.00000 0.03408 0.03421 2.01370 A13 0.87247 0.00013 0.00000 0.01237 0.01195 0.88442 A14 2.10932 0.00015 0.00000 0.00439 0.00457 2.11389 A15 2.14195 -0.00052 0.00000 -0.00487 -0.00497 2.13697 A16 2.63909 0.00049 0.00000 0.00369 0.00366 2.64275 A17 1.38115 -0.00069 0.00000 -0.01265 -0.01245 1.36869 A18 2.03192 0.00037 0.00000 0.00048 0.00039 2.03230 A19 0.42140 -0.00058 0.00000 -0.09715 -0.09395 0.32745 A20 1.95620 0.00061 0.00000 0.07021 0.06716 2.02336 A21 2.20110 -0.00053 0.00000 -0.02887 -0.03025 2.17085 A22 2.11925 0.00010 0.00000 0.00172 0.00534 2.12459 A23 2.13587 -0.00014 0.00000 -0.00540 -0.00803 2.12784 A24 2.02805 0.00004 0.00000 0.00366 0.00263 2.03068 A25 2.51572 0.00108 0.00000 0.09167 0.08749 2.60320 A26 0.64746 -0.00029 0.00000 0.00335 0.00406 0.65152 A27 1.52467 -0.00092 0.00000 -0.06922 -0.06694 1.45773 A28 2.13246 0.00098 0.00000 0.01365 0.01341 2.14586 A29 2.09772 0.00014 0.00000 0.00183 0.00432 2.10204 A30 2.05249 -0.00111 0.00000 -0.01587 -0.01827 2.03422 A31 1.95946 0.00019 0.00000 -0.00869 -0.00858 1.95088 A32 1.90532 0.00013 0.00000 0.00575 0.00491 1.91023 A33 1.90835 -0.00028 0.00000 -0.00121 -0.00018 1.90817 A34 1.89366 -0.00020 0.00000 0.00559 0.00612 1.89978 A35 1.92086 0.00009 0.00000 -0.00037 -0.00119 1.91967 A36 1.87414 0.00006 0.00000 -0.00061 -0.00068 1.87346 A37 0.83951 -0.00027 0.00000 -0.07050 -0.06883 0.77068 A38 1.26592 0.00095 0.00000 0.03286 0.03351 1.29943 A39 0.75377 -0.00023 0.00000 -0.00754 -0.00664 0.74713 A40 0.74585 0.00004 0.00000 -0.00303 -0.00290 0.74295 D1 2.04416 0.00013 0.00000 -0.03642 -0.03494 2.00922 D2 0.62237 -0.00010 0.00000 0.00534 0.00570 0.62807 D3 -1.06929 -0.00009 0.00000 -0.04718 -0.04575 -1.11504 D4 -2.15070 0.00024 0.00000 -0.03014 -0.02889 -2.17959 D5 2.71069 0.00002 0.00000 0.01162 0.01176 2.72245 D6 1.01904 0.00002 0.00000 -0.04090 -0.03970 0.97934 D7 -0.09771 0.00018 0.00000 -0.03635 -0.03523 -0.13294 D8 -1.51950 -0.00005 0.00000 0.00541 0.00542 -1.51408 D9 3.07203 -0.00004 0.00000 -0.04711 -0.04604 3.02599 D10 -2.00221 -0.00048 0.00000 -0.00450 -0.00341 -2.00563 D11 2.18044 -0.00044 0.00000 -0.00985 -0.00889 2.17154 D12 0.13485 -0.00043 0.00000 -0.01171 -0.01079 0.12406 D13 2.18445 -0.00016 0.00000 -0.00752 -0.00692 2.17753 D14 0.08391 -0.00013 0.00000 -0.01287 -0.01240 0.07152 D15 -1.96167 -0.00012 0.00000 -0.01473 -0.01430 -1.97597 D16 0.14781 -0.00027 0.00000 -0.00520 -0.00462 0.14319 D17 -1.95272 -0.00023 0.00000 -0.01055 -0.01010 -1.96282 D18 2.28488 -0.00022 0.00000 -0.01241 -0.01200 2.27287 D19 2.67634 0.00000 0.00000 -0.00144 -0.00011 2.67623 D20 0.51304 -0.00005 0.00000 -0.00264 -0.00262 0.51041 D21 -1.53459 -0.00034 0.00000 -0.00569 -0.00470 -1.53929 D22 -0.55096 -0.00026 0.00000 -0.01709 -0.01719 -0.56816 D23 -3.10331 -0.00079 0.00000 -0.01700 -0.01736 -3.12068 D24 0.03718 -0.00055 0.00000 -0.00988 -0.01040 0.02678 D25 0.16488 -0.00046 0.00000 -0.03761 -0.03668 0.12820 D26 -2.38747 -0.00099 0.00000 -0.03753 -0.03685 -2.42433 D27 0.75302 -0.00075 0.00000 -0.03041 -0.02989 0.72314 D28 2.56144 -0.00003 0.00000 -0.00600 -0.00597 2.55546 D29 0.00909 -0.00055 0.00000 -0.00592 -0.00614 0.00294 D30 -3.13360 -0.00032 0.00000 0.00120 0.00082 -3.13278 D31 0.04284 -0.00037 0.00000 -0.13494 -0.13844 -0.09560 D32 -1.19992 -0.00027 0.00000 -0.00468 -0.00378 -1.20370 D33 2.53345 -0.00020 0.00000 -0.12482 -0.12387 2.40958 D34 -2.05026 0.00007 0.00000 -0.15416 -0.15972 -2.20998 D35 2.99016 0.00017 0.00000 -0.02389 -0.02506 2.96510 D36 0.44035 0.00024 0.00000 -0.14403 -0.14515 0.29520 D37 1.79583 -0.00023 0.00000 -0.17410 -0.17655 1.61928 D38 0.55306 -0.00013 0.00000 -0.04384 -0.04189 0.51117 D39 -1.99675 -0.00006 0.00000 -0.16398 -0.16198 -2.15873 D40 1.02658 -0.00015 0.00000 -0.00140 -0.00666 1.01992 D41 -2.08923 -0.00034 0.00000 -0.01098 -0.01647 -2.10571 D42 0.30881 -0.00002 0.00000 -0.00393 -0.00829 0.30052 D43 -1.52523 0.00074 0.00000 -0.08472 -0.08044 -1.60566 D44 0.53539 0.00001 0.00000 -0.17177 -0.17310 0.36229 D45 -3.08893 0.00034 0.00000 -0.06305 -0.06492 3.12933 D46 -0.09199 0.00082 0.00000 -0.05429 -0.05042 -0.14240 D47 1.96863 0.00008 0.00000 -0.14134 -0.14308 1.82556 D48 -1.65569 0.00041 0.00000 -0.03262 -0.03490 -1.69059 D49 2.11165 0.00076 0.00000 -0.07588 -0.07183 2.03981 D50 -2.11092 0.00002 0.00000 -0.16293 -0.16449 -2.27541 D51 0.54794 0.00035 0.00000 -0.05421 -0.05632 0.49162 D52 0.49954 0.00083 0.00000 0.07818 0.08690 0.58645 D53 1.24002 0.00102 0.00000 0.04956 0.04960 1.28962 D54 -1.86620 0.00065 0.00000 0.06305 0.06555 -1.80065 D55 -0.78121 0.00015 0.00000 0.01459 0.02063 -0.76058 D56 -0.04073 0.00033 0.00000 -0.01402 -0.01668 -0.05741 D57 3.13623 -0.00003 0.00000 -0.00054 -0.00072 3.13551 D58 2.36629 -0.00017 0.00000 0.02084 0.02795 2.39423 D59 3.10677 0.00002 0.00000 -0.00778 -0.00936 3.09741 D60 0.00054 -0.00035 0.00000 0.00571 0.00659 0.00713 D61 0.62652 0.00012 0.00000 -0.00389 -0.00500 0.62152 D62 2.73380 0.00027 0.00000 0.00158 -0.00019 2.73361 D63 -1.50344 0.00029 0.00000 0.00389 0.00189 -1.50155 D64 -1.80058 -0.00067 0.00000 -0.14489 -0.14097 -1.94155 D65 0.30670 -0.00052 0.00000 -0.13942 -0.13616 0.17054 D66 2.35264 -0.00051 0.00000 -0.13711 -0.13408 2.21857 D67 1.30652 -0.00029 0.00000 -0.15773 -0.15594 1.15058 D68 -2.86939 -0.00014 0.00000 -0.15225 -0.15112 -3.02051 D69 -0.82344 -0.00012 0.00000 -0.14994 -0.14904 -0.97249 D70 0.21980 -0.00005 0.00000 -0.02145 -0.02370 0.19609 D71 2.93818 0.00069 0.00000 0.04118 0.03825 2.97643 D72 -0.16964 0.00030 0.00000 0.05349 0.05262 -0.11702 D73 0.50593 0.00014 0.00000 0.00135 0.00086 0.50679 D74 -1.63453 -0.00006 0.00000 0.00495 0.00448 -1.63004 D75 2.57303 -0.00009 0.00000 0.00270 0.00294 2.57597 D76 -1.79806 -0.00021 0.00000 -0.16597 -0.16614 -1.96420 D77 -1.36878 -0.00014 0.00000 -0.00763 -0.00787 -1.37664 Item Value Threshold Converged? Maximum Force 0.003173 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.370698 0.001800 NO RMS Displacement 0.055841 0.001200 NO Predicted change in Energy=-6.825849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510236 0.549804 -0.616223 2 6 0 1.869252 0.447361 0.022131 3 6 0 2.695934 -0.570873 -0.068026 4 6 0 -2.788589 -0.539077 -0.031759 5 6 0 -1.538136 -0.596319 0.380943 6 6 0 -0.639867 0.615507 0.450313 7 1 0 0.470693 1.451571 -1.218979 8 1 0 2.155976 1.300205 0.615320 9 1 0 -1.093457 -1.540682 0.644426 10 1 0 -1.236457 1.503117 0.282829 11 1 0 -0.206426 0.699507 1.440995 12 1 0 0.342538 -0.285208 -1.284370 13 1 0 3.642069 -0.563930 0.439165 14 1 0 2.471324 -1.445880 -0.649792 15 1 0 -3.254664 0.392360 -0.294659 16 1 0 -3.400426 -1.417464 -0.112313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504963 0.000000 3 C 2.516687 1.314660 0.000000 4 C 3.522712 4.761453 5.484735 0.000000 5 C 2.550248 3.581662 4.257883 1.318041 0.000000 6 C 1.569889 2.550939 3.578231 2.486456 1.510041 7 H 1.085386 2.122441 3.219731 3.999386 3.284661 8 H 2.188209 1.077695 2.063842 5.315109 4.159110 9 H 2.920821 3.621769 3.975877 2.081804 1.076561 10 H 2.183582 3.290594 4.459622 2.584306 2.123268 11 H 2.183612 2.526893 3.509231 3.220351 2.139235 12 H 1.082492 2.138797 2.664502 3.381928 2.531203 13 H 3.487496 2.083149 1.073528 6.447926 5.180633 14 H 2.798169 2.097220 1.074495 5.373168 4.226102 15 H 3.781886 5.133994 6.032312 1.074206 2.092939 16 H 4.406511 5.591525 6.155021 1.073498 2.094208 6 7 8 9 10 6 C 0.000000 7 H 2.172299 0.000000 8 H 2.883188 2.495544 0.000000 9 H 2.211917 3.856478 4.316283 0.000000 10 H 1.082507 2.274301 3.414721 3.068536 0.000000 11 H 1.084610 2.845971 2.573619 2.537675 1.745881 12 H 2.187586 1.742728 3.067721 2.712665 2.854372 13 H 4.441416 4.107227 2.390502 4.839564 5.300673 14 H 3.890894 3.566752 3.039890 3.793633 4.828457 15 H 2.727992 3.981781 5.561229 3.047843 2.374960 16 H 3.474220 4.943848 6.228063 2.431037 3.656322 11 12 13 14 15 11 H 0.000000 12 H 2.949345 0.000000 13 H 4.172631 3.732983 0.000000 14 H 4.018012 2.506308 1.826008 0.000000 15 H 3.521163 3.791897 7.001279 6.024299 0.000000 16 H 4.134728 4.082340 7.115433 5.896367 1.824818 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562050 0.536738 -0.596953 2 6 0 1.882384 0.327339 0.094266 3 6 0 2.640511 -0.743752 0.014648 4 6 0 -2.825507 -0.332303 -0.174194 5 6 0 -1.600659 -0.484512 0.288204 6 6 0 -0.625317 0.660424 0.422563 7 1 0 0.610092 1.451115 -1.179765 8 1 0 2.201247 1.146031 0.718363 9 1 0 -1.233324 -1.462596 0.547814 10 1 0 -1.152050 1.590496 0.251274 11 1 0 -0.229811 0.694044 1.431931 12 1 0 0.366245 -0.270906 -1.290610 13 1 0 3.562396 -0.812749 0.560387 14 1 0 2.381556 -1.589090 -0.595995 15 1 0 -3.215079 0.634363 -0.434403 16 1 0 -3.492047 -1.164314 -0.300205 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2503106 1.5520684 1.4638825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4097996461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.007030 -0.000415 0.000353 Ang= -0.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722441. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686650262 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000434299 0.000299272 -0.001336305 2 6 0.000570782 0.002072219 0.002630711 3 6 0.000853324 -0.001283246 -0.000777086 4 6 0.000873737 -0.003399401 0.002812498 5 6 -0.001905988 0.002980786 -0.003808744 6 6 0.000377645 0.000177861 0.000675306 7 1 0.000246345 -0.000060948 -0.000197174 8 1 -0.000364896 -0.000129240 0.000348103 9 1 0.000207490 0.000673448 0.000001336 10 1 -0.000366121 0.000518802 0.000243749 11 1 0.000282444 -0.000466157 -0.000017027 12 1 0.000095882 -0.000706443 0.000300535 13 1 0.000298640 -0.000773938 -0.000552233 14 1 -0.000662540 0.000072943 0.000139494 15 1 0.000158635 -0.000042644 -0.000859020 16 1 -0.000231078 0.000066687 0.000395858 ------------------------------------------------------------------- Cartesian Forces: Max 0.003808744 RMS 0.001200114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001566634 RMS 0.000319887 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00039 0.00122 0.01019 0.01474 0.01578 Eigenvalues --- 0.01752 0.01836 0.02119 0.02392 0.02533 Eigenvalues --- 0.02665 0.03234 0.03887 0.04569 0.05165 Eigenvalues --- 0.05793 0.06136 0.06653 0.07111 0.07902 Eigenvalues --- 0.08056 0.09513 0.11004 0.12512 0.14005 Eigenvalues --- 0.14770 0.15151 0.15751 0.24511 0.25213 Eigenvalues --- 0.28807 0.30660 0.31620 0.32548 0.33712 Eigenvalues --- 0.33741 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.41190 0.555841000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R18 D46 D15 R8 D18 1 0.26425 -0.26100 -0.21880 0.21373 -0.21144 D14 D17 D13 D12 D77 1 -0.21109 -0.20373 -0.20029 -0.19460 -0.19308 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01466 0.00132 -0.00012 -0.00039 2 R2 -0.20815 -0.00518 -0.00045 0.00122 3 R3 -0.00179 0.00027 0.00019 0.01019 4 R4 -0.02978 -0.00056 0.00030 0.01474 5 R5 -0.01881 0.00208 0.00011 0.01578 6 R6 -0.13755 0.14549 -0.00010 0.01752 7 R7 -0.01226 -0.00115 -0.00009 0.01836 8 R8 -0.09425 0.21373 -0.00006 0.02119 9 R9 -0.00227 -0.00006 -0.00049 0.02392 10 R10 -0.00218 -0.00004 0.00049 0.02533 11 R11 0.01397 0.00098 0.00025 0.02665 12 R12 -0.00217 -0.00002 -0.00029 0.03234 13 R13 -0.00227 0.00016 -0.00054 0.03887 14 R14 -0.03129 -0.00292 -0.00003 0.04569 15 R15 -0.02219 0.00085 0.00178 0.05165 16 R16 -0.03829 -0.00098 0.00012 0.05793 17 R17 -0.00176 0.00009 0.00001 0.06136 18 R18 -0.26230 0.26425 0.00073 0.06653 19 R19 -0.33077 0.11858 -0.00080 0.07111 20 A1 0.05858 0.00890 -0.00021 0.07902 21 A2 -0.00177 0.01210 0.00066 0.08056 22 A3 -0.02397 -0.01295 -0.00069 0.09513 23 A4 -0.05703 0.00537 0.00070 0.11004 24 A5 -0.00294 -0.00891 -0.00099 0.12512 25 A6 0.02495 -0.00459 0.00036 0.14005 26 A7 0.03712 -0.02516 -0.00071 0.14770 27 A8 0.01086 -0.07153 -0.00003 0.15151 28 A9 -0.03282 0.01788 0.00034 0.15751 29 A10 0.03204 0.04514 0.00050 0.24511 30 A11 -0.00407 0.00761 0.00067 0.25213 31 A12 -0.02720 0.00526 -0.00001 0.28807 32 A13 -0.01400 -0.04412 -0.00025 0.30660 33 A14 0.00470 0.00405 -0.00026 0.31620 34 A15 -0.01497 -0.00615 -0.00055 0.32548 35 A16 -0.02739 0.06117 0.00000 0.33712 36 A17 -0.00179 0.00331 0.00008 0.33741 37 A18 0.01045 0.00208 0.00008 0.34986 38 A19 0.02405 0.01573 0.00007 0.34989 39 A20 -0.00726 -0.04066 -0.00003 0.35180 40 A21 -0.02434 0.03741 0.00004 0.35186 41 A22 -0.00216 0.00134 -0.00065 0.41190 42 A23 -0.01582 -0.00247 0.00187 0.55584 43 A24 0.01817 0.00111 0.000001000.00000 44 A25 0.00910 -0.03615 0.000001000.00000 45 A26 0.00849 -0.05192 0.000001000.00000 46 A27 -0.01577 0.04492 0.000001000.00000 47 A28 -0.00548 0.02634 0.000001000.00000 48 A29 0.00995 -0.00801 0.000001000.00000 49 A30 -0.00436 -0.01841 0.000001000.00000 50 A31 0.06436 -0.01882 0.000001000.00000 51 A32 -0.01711 0.00413 0.000001000.00000 52 A33 -0.06048 -0.00158 0.000001000.00000 53 A34 -0.03014 0.01608 0.000001000.00000 54 A35 0.03748 -0.00390 0.000001000.00000 55 A36 0.00352 0.00517 0.000001000.00000 56 A37 0.04891 -0.01785 0.000001000.00000 57 A38 0.03394 -0.05252 0.000001000.00000 58 A39 0.04608 -0.07136 0.000001000.00000 59 A40 0.03418 -0.06167 0.000001000.00000 60 D1 0.03740 0.05127 0.000001000.00000 61 D2 0.01965 -0.00180 0.000001000.00000 62 D3 0.02126 0.02907 0.000001000.00000 63 D4 0.00189 0.07168 0.000001000.00000 64 D5 -0.01585 0.01861 0.000001000.00000 65 D6 -0.01425 0.04948 0.000001000.00000 66 D7 0.01726 0.06583 0.000001000.00000 67 D8 -0.00049 0.01276 0.000001000.00000 68 D9 0.00112 0.04363 0.000001000.00000 69 D10 0.12431 -0.17609 0.000001000.00000 70 D11 0.13204 -0.18689 0.000001000.00000 71 D12 0.17265 -0.19460 0.000001000.00000 72 D13 0.12794 -0.20029 0.000001000.00000 73 D14 0.13567 -0.21109 0.000001000.00000 74 D15 0.17628 -0.21880 0.000001000.00000 75 D16 0.13208 -0.19293 0.000001000.00000 76 D17 0.13981 -0.20373 0.000001000.00000 77 D18 0.18043 -0.21144 0.000001000.00000 78 D19 0.09460 -0.02672 0.000001000.00000 79 D20 0.03876 -0.02296 0.000001000.00000 80 D21 0.09401 -0.02202 0.000001000.00000 81 D22 -0.01091 0.05994 0.000001000.00000 82 D23 0.02543 -0.02343 0.000001000.00000 83 D24 -0.01258 -0.01989 0.000001000.00000 84 D25 0.01489 0.00509 0.000001000.00000 85 D26 0.05123 -0.07829 0.000001000.00000 86 D27 0.01323 -0.07474 0.000001000.00000 87 D28 0.00559 0.08303 0.000001000.00000 88 D29 0.04193 -0.00034 0.000001000.00000 89 D30 0.00392 0.00320 0.000001000.00000 90 D31 0.15838 -0.12781 0.000001000.00000 91 D32 0.17439 -0.15932 0.000001000.00000 92 D33 0.16358 -0.10599 0.000001000.00000 93 D34 0.14070 -0.04978 0.000001000.00000 94 D35 0.15671 -0.08129 0.000001000.00000 95 D36 0.14589 -0.02795 0.000001000.00000 96 D37 0.14076 -0.12502 0.000001000.00000 97 D38 0.15677 -0.15653 0.000001000.00000 98 D39 0.14596 -0.10320 0.000001000.00000 99 D40 0.02206 -0.09967 0.000001000.00000 100 D41 0.00672 -0.11976 0.000001000.00000 101 D42 0.02057 -0.02395 0.000001000.00000 102 D43 0.16187 -0.12256 0.000001000.00000 103 D44 0.15967 -0.00793 0.000001000.00000 104 D45 0.12237 -0.01574 0.000001000.00000 105 D46 0.17373 -0.26100 0.000001000.00000 106 D47 0.17152 -0.14637 0.000001000.00000 107 D48 0.13423 -0.15418 0.000001000.00000 108 D49 0.16597 -0.18582 0.000001000.00000 109 D50 0.16376 -0.07119 0.000001000.00000 110 D51 0.12647 -0.07900 0.000001000.00000 111 D52 0.01473 -0.08080 0.000001000.00000 112 D53 0.01439 -0.11072 0.000001000.00000 113 D54 0.01193 -0.10820 0.000001000.00000 114 D55 0.00102 0.03998 0.000001000.00000 115 D56 0.00068 0.01006 0.000001000.00000 116 D57 -0.00178 0.01259 0.000001000.00000 117 D58 -0.01712 0.04154 0.000001000.00000 118 D59 -0.01746 0.01162 0.000001000.00000 119 D60 -0.01992 0.01415 0.000001000.00000 120 D61 0.02720 -0.02747 0.000001000.00000 121 D62 0.02664 -0.02352 0.000001000.00000 122 D63 0.03469 -0.01009 0.000001000.00000 123 D64 0.00971 0.03348 0.000001000.00000 124 D65 0.00916 0.03743 0.000001000.00000 125 D66 0.01720 0.05086 0.000001000.00000 126 D67 0.01248 0.03127 0.000001000.00000 127 D68 0.01193 0.03522 0.000001000.00000 128 D69 0.01997 0.04865 0.000001000.00000 129 D70 0.02521 -0.01780 0.000001000.00000 130 D71 0.03141 -0.02774 0.000001000.00000 131 D72 0.02917 -0.02664 0.000001000.00000 132 D73 0.03102 -0.01457 0.000001000.00000 133 D74 -0.01842 -0.00418 0.000001000.00000 134 D75 -0.04852 -0.01123 0.000001000.00000 135 D76 0.14557 -0.10621 0.000001000.00000 136 D77 0.15717 -0.19308 0.000001000.00000 RFO step: Lambda0=3.173737527D-05 Lambda=-2.92649559D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02798209 RMS(Int)= 0.00143703 Iteration 2 RMS(Cart)= 0.00088684 RMS(Int)= 0.00049770 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00049769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84397 0.00051 0.00000 0.00391 0.00428 2.84825 R2 2.96666 -0.00008 0.00000 -0.00004 -0.00017 2.96649 R3 2.05108 0.00005 0.00000 0.00007 0.00007 2.05115 R4 2.04561 0.00013 0.00000 0.00096 0.00142 2.04704 R5 2.48435 0.00118 0.00000 0.00349 0.00332 2.48767 R6 6.76836 0.00069 0.00000 0.03106 0.03164 6.80000 R7 2.03655 -0.00004 0.00000 -0.00040 -0.00009 2.03646 R8 10.36465 -0.00010 0.00000 0.07153 0.07050 10.43515 R9 2.02867 0.00000 0.00000 -0.00009 -0.00009 2.02858 R10 2.03050 0.00000 0.00000 0.00018 0.00018 2.03068 R11 2.49074 -0.00157 0.00000 -0.00269 -0.00167 2.48907 R12 2.02995 0.00010 0.00000 0.00016 0.00016 2.03011 R13 2.02862 0.00005 0.00000 0.00030 0.00030 2.02892 R14 2.85356 0.00041 0.00000 0.00011 0.00054 2.85410 R15 2.03440 -0.00043 0.00000 -0.00069 0.00007 2.03448 R16 2.04564 0.00043 0.00000 0.00144 0.00183 2.04748 R17 2.04962 0.00006 0.00000 0.00056 0.00056 2.05017 R18 8.15659 0.00000 0.00000 0.04630 0.04627 8.20286 R19 5.39398 0.00029 0.00000 0.03659 0.03642 5.43040 A1 1.95653 -0.00021 0.00000 0.00147 0.00184 1.95837 A2 1.90182 -0.00015 0.00000 0.00283 0.00301 1.90483 A3 1.92751 0.00019 0.00000 -0.00497 -0.00522 1.92228 A4 1.89212 0.00024 0.00000 0.00410 0.00377 1.89588 A5 1.91571 -0.00012 0.00000 -0.00296 -0.00296 1.91276 A6 1.86760 0.00006 0.00000 -0.00032 -0.00035 1.86726 A7 2.20368 -0.00034 0.00000 -0.01187 -0.01121 2.19246 A8 0.64889 0.00000 0.00000 -0.01636 -0.01641 0.63248 A9 2.00408 0.00010 0.00000 0.00532 0.00594 2.01003 A10 1.95994 -0.00021 0.00000 -0.00149 -0.00086 1.95909 A11 2.07530 0.00024 0.00000 0.00671 0.00538 2.08068 A12 2.01370 0.00004 0.00000 0.01402 0.01405 2.02775 A13 0.88442 0.00017 0.00000 -0.00154 -0.00142 0.88300 A14 2.11389 -0.00005 0.00000 0.00554 0.00550 2.11940 A15 2.13697 -0.00018 0.00000 -0.00463 -0.00466 2.13232 A16 2.64275 0.00017 0.00000 0.01543 0.01548 2.65823 A17 1.36869 -0.00039 0.00000 -0.00891 -0.00899 1.35971 A18 2.03230 0.00024 0.00000 -0.00091 -0.00085 2.03145 A19 0.32745 -0.00031 0.00000 -0.04317 -0.04232 0.28513 A20 2.02336 0.00007 0.00000 0.01712 0.01683 2.04019 A21 2.17085 0.00003 0.00000 -0.00265 -0.00325 2.16760 A22 2.12459 -0.00018 0.00000 0.00055 0.00081 2.12540 A23 2.12784 0.00028 0.00000 -0.00045 -0.00057 2.12727 A24 2.03068 -0.00009 0.00000 -0.00005 -0.00021 2.03048 A25 2.60320 0.00052 0.00000 0.03812 0.03707 2.64027 A26 0.65152 -0.00018 0.00000 -0.00962 -0.00947 0.64204 A27 1.45773 -0.00027 0.00000 -0.01840 -0.01790 1.43983 A28 2.14586 0.00045 0.00000 0.01599 0.01632 2.16218 A29 2.10204 -0.00002 0.00000 -0.00310 -0.00312 2.09892 A30 2.03422 -0.00042 0.00000 -0.01280 -0.01312 2.02110 A31 1.95088 0.00008 0.00000 -0.00772 -0.00756 1.94332 A32 1.91023 0.00001 0.00000 0.00425 0.00426 1.91449 A33 1.90817 -0.00014 0.00000 -0.00331 -0.00323 1.90494 A34 1.89978 -0.00010 0.00000 0.00613 0.00607 1.90584 A35 1.91967 0.00002 0.00000 -0.00280 -0.00321 1.91646 A36 1.87346 0.00015 0.00000 0.00402 0.00416 1.87762 A37 0.77068 0.00001 0.00000 -0.03121 -0.03052 0.74016 A38 1.29943 0.00034 0.00000 0.00359 0.00396 1.30339 A39 0.74713 -0.00013 0.00000 -0.02052 -0.02036 0.72677 A40 0.74295 0.00002 0.00000 -0.01499 -0.01477 0.72818 D1 2.00922 0.00003 0.00000 -0.00028 0.00000 2.00922 D2 0.62807 -0.00007 0.00000 0.00137 0.00114 0.62922 D3 -1.11504 -0.00001 0.00000 -0.01146 -0.01118 -1.12622 D4 -2.17959 0.00011 0.00000 0.00767 0.00793 -2.17166 D5 2.72245 0.00000 0.00000 0.00931 0.00907 2.73152 D6 0.97934 0.00007 0.00000 -0.00351 -0.00325 0.97609 D7 -0.13294 0.00020 0.00000 0.00610 0.00628 -0.12666 D8 -1.51408 0.00009 0.00000 0.00774 0.00742 -1.50666 D9 3.02599 0.00016 0.00000 -0.00508 -0.00491 3.02109 D10 -2.00563 -0.00023 0.00000 -0.03924 -0.03881 -2.04444 D11 2.17154 -0.00015 0.00000 -0.04481 -0.04438 2.12716 D12 0.12406 -0.00025 0.00000 -0.05020 -0.04999 0.07406 D13 2.17753 -0.00007 0.00000 -0.04642 -0.04626 2.13127 D14 0.07152 0.00000 0.00000 -0.05198 -0.05183 0.01968 D15 -1.97597 -0.00010 0.00000 -0.05737 -0.05744 -2.03341 D16 0.14319 -0.00021 0.00000 -0.04673 -0.04635 0.09684 D17 -1.96282 -0.00014 0.00000 -0.05230 -0.05192 -2.01475 D18 2.27287 -0.00024 0.00000 -0.05769 -0.05753 2.21534 D19 2.67623 -0.00018 0.00000 -0.01082 -0.01107 2.66516 D20 0.51041 0.00004 0.00000 -0.00721 -0.00782 0.50260 D21 -1.53929 -0.00022 0.00000 -0.01034 -0.01053 -1.54982 D22 -0.56816 -0.00017 0.00000 0.00139 0.00140 -0.56676 D23 -3.12068 -0.00040 0.00000 -0.01572 -0.01582 -3.13650 D24 0.02678 -0.00038 0.00000 -0.01496 -0.01496 0.01182 D25 0.12820 -0.00022 0.00000 -0.01742 -0.01713 0.11107 D26 -2.42433 -0.00045 0.00000 -0.03453 -0.03435 -2.45867 D27 0.72314 -0.00043 0.00000 -0.03377 -0.03349 0.68965 D28 2.55546 -0.00013 0.00000 0.01296 0.01299 2.56845 D29 0.00294 -0.00036 0.00000 -0.00415 -0.00423 -0.00129 D30 -3.13278 -0.00034 0.00000 -0.00339 -0.00337 -3.13615 D31 -0.09560 -0.00041 0.00000 -0.09980 -0.10065 -0.19625 D32 -1.20370 -0.00011 0.00000 -0.03602 -0.03604 -1.23974 D33 2.40958 -0.00009 0.00000 -0.07856 -0.07841 2.33117 D34 -2.20998 -0.00010 0.00000 -0.08693 -0.08796 -2.29794 D35 2.96510 0.00019 0.00000 -0.02315 -0.02335 2.94175 D36 0.29520 0.00021 0.00000 -0.06569 -0.06572 0.22948 D37 1.61928 -0.00028 0.00000 -0.11329 -0.11358 1.50570 D38 0.51117 0.00001 0.00000 -0.04952 -0.04897 0.46220 D39 -2.15873 0.00003 0.00000 -0.09206 -0.09134 -2.25007 D40 1.01992 -0.00004 0.00000 -0.02660 -0.02795 0.99197 D41 -2.10571 -0.00007 0.00000 -0.03670 -0.03819 -2.14389 D42 0.30052 -0.00007 0.00000 -0.01157 -0.01289 0.28763 D43 -1.60566 0.00073 0.00000 -0.05076 -0.05035 -1.65601 D44 0.36229 0.00016 0.00000 -0.06963 -0.06975 0.29254 D45 3.12933 0.00018 0.00000 -0.02473 -0.02517 3.10416 D46 -0.14240 0.00076 0.00000 -0.05663 -0.05616 -0.19856 D47 1.82556 0.00019 0.00000 -0.07550 -0.07556 1.75000 D48 -1.69059 0.00021 0.00000 -0.03060 -0.03098 -1.72157 D49 2.03981 0.00066 0.00000 -0.06146 -0.06111 1.97870 D50 -2.27541 0.00010 0.00000 -0.08033 -0.08052 -2.35593 D51 0.49162 0.00011 0.00000 -0.03542 -0.03594 0.45569 D52 0.58645 0.00094 0.00000 0.03828 0.03970 0.62615 D53 1.28962 0.00087 0.00000 0.00940 0.00956 1.29918 D54 -1.80065 0.00050 0.00000 0.00759 0.00799 -1.79267 D55 -0.76058 0.00054 0.00000 0.03859 0.03944 -0.72114 D56 -0.05741 0.00047 0.00000 0.00971 0.00930 -0.04811 D57 3.13551 0.00010 0.00000 0.00790 0.00772 -3.13995 D58 2.39423 0.00027 0.00000 0.03438 0.03564 2.42987 D59 3.09741 0.00020 0.00000 0.00551 0.00549 3.10290 D60 0.00713 -0.00017 0.00000 0.00370 0.00392 0.01105 D61 0.62152 0.00020 0.00000 -0.00675 -0.00733 0.61418 D62 2.73361 0.00019 0.00000 -0.00224 -0.00279 2.73082 D63 -1.50155 0.00032 0.00000 0.00460 0.00396 -1.49759 D64 -1.94155 -0.00027 0.00000 -0.06244 -0.06196 -2.00351 D65 0.17054 -0.00028 0.00000 -0.05793 -0.05741 0.11313 D66 2.21857 -0.00016 0.00000 -0.05109 -0.05066 2.16791 D67 1.15058 0.00009 0.00000 -0.06047 -0.06022 1.09036 D68 -3.02051 0.00008 0.00000 -0.05596 -0.05568 -3.07619 D69 -0.97249 0.00021 0.00000 -0.04912 -0.04893 -1.02141 D70 0.19609 -0.00002 0.00000 -0.01488 -0.01539 0.18071 D71 2.97643 0.00047 0.00000 0.02078 0.01947 2.99590 D72 -0.11702 0.00011 0.00000 0.01828 0.01720 -0.09982 D73 0.50679 0.00007 0.00000 -0.00262 -0.00310 0.50369 D74 -1.63004 0.00004 0.00000 0.00033 -0.00033 -1.63038 D75 2.57597 -0.00001 0.00000 -0.00195 -0.00222 2.57375 D76 -1.96420 -0.00007 0.00000 -0.09650 -0.09680 -2.06101 D77 -1.37664 -0.00007 0.00000 -0.04889 -0.04932 -1.42597 Item Value Threshold Converged? Maximum Force 0.001567 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.188059 0.001800 NO RMS Displacement 0.028294 0.001200 NO Predicted change in Energy=-1.456345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518284 0.536588 -0.617334 2 6 0 1.877965 0.460335 0.028568 3 6 0 2.707502 -0.558885 -0.048962 4 6 0 -2.814341 -0.527992 -0.013557 5 6 0 -1.548385 -0.592725 0.344312 6 6 0 -0.638361 0.608728 0.441549 7 1 0 0.470866 1.421989 -1.243400 8 1 0 2.163192 1.328358 0.599980 9 1 0 -1.089365 -1.545682 0.544909 10 1 0 -1.219892 1.509625 0.286205 11 1 0 -0.207638 0.664110 1.435746 12 1 0 0.364768 -0.317781 -1.265335 13 1 0 3.661282 -0.543111 0.443393 14 1 0 2.473788 -1.445517 -0.609322 15 1 0 -3.296391 0.409404 -0.220947 16 1 0 -3.423273 -1.407442 -0.105806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507227 0.000000 3 C 2.513122 1.316417 0.000000 4 C 3.550249 4.795446 5.522043 0.000000 5 C 2.543862 3.598403 4.274153 1.317158 0.000000 6 C 1.569798 2.554304 3.577531 2.496827 1.510327 7 H 1.085422 2.126642 3.217621 4.013418 3.264548 8 H 2.194191 1.077650 2.068595 5.347738 4.187091 9 H 2.875969 3.618807 3.967701 2.079211 1.076600 10 H 2.187336 3.280869 4.451460 2.604613 2.128652 11 H 2.181367 2.524166 3.492581 3.211929 2.137397 12 H 1.083245 2.137619 2.650679 3.423137 2.515295 13 H 3.488456 2.087871 1.073479 6.491743 5.210845 14 H 2.784385 2.096231 1.074589 5.400101 4.220729 15 H 3.837323 5.180619 6.083905 1.074288 2.092679 16 H 4.424566 5.622256 6.189482 1.073657 2.093221 6 7 8 9 10 6 C 0.000000 7 H 2.175047 0.000000 8 H 2.896838 2.504153 0.000000 9 H 2.203537 3.799927 4.340768 0.000000 10 H 1.083478 2.281673 3.402436 3.069017 0.000000 11 H 1.084905 2.865759 2.600109 2.540515 1.749570 12 H 2.185896 1.743140 3.069772 2.626638 2.873645 13 H 4.451255 4.109214 2.402330 4.856346 5.297574 14 H 3.874239 3.554763 3.041918 3.746778 4.814364 15 H 2.746590 4.032737 5.596914 3.046287 2.404068 16 H 3.481418 4.946121 6.260298 2.426864 3.676662 11 12 13 14 15 11 H 0.000000 12 H 2.930460 0.000000 13 H 4.172612 3.719883 0.000000 14 H 3.977798 2.479941 1.825565 0.000000 15 H 3.514243 3.876033 7.053924 6.073429 0.000000 16 H 4.124078 4.108664 7.158184 5.918641 1.824907 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568506 0.515593 -0.603435 2 6 0 1.892661 0.336940 0.094012 3 6 0 2.652174 -0.736594 0.033856 4 6 0 -2.851283 -0.321410 -0.146558 5 6 0 -1.608206 -0.478545 0.259611 6 6 0 -0.621913 0.655302 0.410296 7 1 0 0.607572 1.409680 -1.217621 8 1 0 2.214084 1.175975 0.689021 9 1 0 -1.224596 -1.463538 0.463815 10 1 0 -1.133056 1.596352 0.245733 11 1 0 -0.228608 0.668462 1.421313 12 1 0 0.382387 -0.318072 -1.269604 13 1 0 3.584247 -0.793302 0.563366 14 1 0 2.380368 -1.597917 -0.548370 15 1 0 -3.258653 0.649747 -0.358682 16 1 0 -3.515381 -1.155103 -0.275671 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4957106 1.5363844 1.4500231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1868594194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004989 -0.000232 0.000406 Ang= 0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722441. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686810088 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130702 0.000093868 -0.000767354 2 6 0.001321019 0.000405323 0.000565948 3 6 -0.000421726 0.000382262 -0.000378225 4 6 0.000532288 -0.002067083 0.001875295 5 6 -0.000647213 0.002077963 -0.002514174 6 6 -0.000218213 0.000151873 -0.000141826 7 1 0.000278349 -0.000153919 -0.000005898 8 1 -0.000396176 -0.000316473 0.000285949 9 1 -0.000154470 0.000234986 0.000501289 10 1 -0.000018439 -0.000084891 0.000590680 11 1 -0.000220978 -0.000343231 -0.000051782 12 1 0.000375087 -0.000184042 0.000361942 13 1 -0.000039902 -0.000574772 0.000021617 14 1 -0.000314194 0.000179093 -0.000086776 15 1 0.000082318 0.000045749 -0.000598443 16 1 -0.000027047 0.000153293 0.000341759 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514174 RMS 0.000723325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000766834 RMS 0.000186749 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00003 0.00145 0.01010 0.01434 0.01562 Eigenvalues --- 0.01701 0.01795 0.02083 0.02354 0.02475 Eigenvalues --- 0.02635 0.03185 0.03812 0.04516 0.04950 Eigenvalues --- 0.05774 0.06106 0.06601 0.07077 0.07805 Eigenvalues --- 0.07941 0.09448 0.11000 0.12576 0.14231 Eigenvalues --- 0.14865 0.15306 0.15808 0.24479 0.25160 Eigenvalues --- 0.28944 0.30638 0.31686 0.32641 0.33712 Eigenvalues --- 0.33741 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40983 0.556561000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R18 D46 D15 D18 D14 1 0.25954 -0.25442 -0.22352 -0.21871 -0.21665 R8 D17 D77 D13 D12 1 0.21534 -0.21184 -0.20754 -0.19924 -0.19917 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01490 0.00209 -0.00007 -0.00003 2 R2 -0.21613 -0.00608 -0.00019 0.00145 3 R3 -0.00175 -0.00032 0.00004 0.01010 4 R4 -0.03287 -0.00099 0.00035 0.01434 5 R5 -0.02061 0.00074 0.00002 0.01562 6 R6 -0.13363 0.14894 -0.00017 0.01701 7 R7 -0.01354 -0.00150 -0.00027 0.01795 8 R8 -0.07952 0.21534 0.00017 0.02083 9 R9 -0.00232 -0.00016 -0.00040 0.02354 10 R10 -0.00223 -0.00026 0.00037 0.02475 11 R11 0.01636 -0.00034 0.00006 0.02635 12 R12 -0.00222 0.00052 -0.00020 0.03185 13 R13 -0.00233 -0.00044 -0.00045 0.03812 14 R14 -0.03245 -0.00276 0.00025 0.04516 15 R15 -0.02354 0.00120 0.00079 0.04950 16 R16 -0.04166 -0.00163 0.00007 0.05774 17 R17 -0.00173 -0.00064 0.00026 0.06106 18 R18 -0.25654 0.25954 0.00041 0.06601 19 R19 -0.33675 0.12367 -0.00012 0.07077 20 A1 0.06130 0.01026 0.00020 0.07805 21 A2 -0.00426 0.01068 -0.00009 0.07941 22 A3 -0.02514 -0.01628 -0.00063 0.09448 23 A4 -0.05771 0.00659 0.00068 0.11000 24 A5 -0.00174 -0.00804 -0.00026 0.12576 25 A6 0.02542 -0.00341 0.00018 0.14231 26 A7 0.04015 -0.02817 0.00038 0.14865 27 A8 0.00807 -0.07123 -0.00006 0.15306 28 A9 -0.03602 0.01846 0.00014 0.15808 29 A10 0.03557 0.04521 -0.00033 0.24479 30 A11 -0.00405 0.00981 -0.00038 0.25160 31 A12 -0.02883 -0.00080 0.00003 0.28944 32 A13 -0.01902 -0.04241 -0.00019 0.30638 33 A14 0.00893 0.00611 -0.00006 0.31686 34 A15 -0.01792 -0.00850 -0.00025 0.32641 35 A16 -0.02538 0.05952 0.00000 0.33712 36 A17 -0.00101 0.00117 -0.00019 0.33741 37 A18 0.00921 0.00238 0.00011 0.34986 38 A19 0.02477 0.01773 0.00005 0.34989 39 A20 -0.00759 -0.04556 0.00005 0.35180 40 A21 -0.02184 0.04006 -0.00013 0.35186 41 A22 -0.00199 -0.00158 -0.00116 0.40983 42 A23 -0.01553 -0.00036 -0.00004 0.55656 43 A24 0.01764 0.00195 0.000001000.00000 44 A25 0.00757 -0.03463 0.000001000.00000 45 A26 0.00565 -0.05296 0.000001000.00000 46 A27 -0.01612 0.05067 0.000001000.00000 47 A28 -0.00519 0.03145 0.000001000.00000 48 A29 0.01210 -0.01302 0.000001000.00000 49 A30 -0.00694 -0.01776 0.000001000.00000 50 A31 0.06636 -0.01461 0.000001000.00000 51 A32 -0.01843 0.00764 0.000001000.00000 52 A33 -0.05917 -0.00241 0.000001000.00000 53 A34 -0.03052 0.01736 0.000001000.00000 54 A35 0.03871 -0.01057 0.000001000.00000 55 A36 0.00091 0.00318 0.000001000.00000 56 A37 0.04819 -0.00666 0.000001000.00000 57 A38 0.03156 -0.05344 0.000001000.00000 58 A39 0.04470 -0.07537 0.000001000.00000 59 A40 0.03050 -0.06327 0.000001000.00000 60 D1 0.04042 0.05399 0.000001000.00000 61 D2 0.02397 -0.00700 0.000001000.00000 62 D3 0.02454 0.03427 0.000001000.00000 63 D4 0.00440 0.07610 0.000001000.00000 64 D5 -0.01205 0.01511 0.000001000.00000 65 D6 -0.01148 0.05638 0.000001000.00000 66 D7 0.01815 0.06885 0.000001000.00000 67 D8 0.00171 0.00786 0.000001000.00000 68 D9 0.00228 0.04913 0.000001000.00000 69 D10 0.12017 -0.17489 0.000001000.00000 70 D11 0.12760 -0.19231 0.000001000.00000 71 D12 0.17184 -0.19917 0.000001000.00000 72 D13 0.12556 -0.19924 0.000001000.00000 73 D14 0.13299 -0.21665 0.000001000.00000 74 D15 0.17723 -0.22352 0.000001000.00000 75 D16 0.12876 -0.19443 0.000001000.00000 76 D17 0.13619 -0.21184 0.000001000.00000 77 D18 0.18043 -0.21871 0.000001000.00000 78 D19 0.10249 -0.03437 0.000001000.00000 79 D20 0.04333 -0.03084 0.000001000.00000 80 D21 0.09847 -0.03248 0.000001000.00000 81 D22 -0.00762 0.05906 0.000001000.00000 82 D23 0.02771 -0.02124 0.000001000.00000 83 D24 -0.01201 -0.01891 0.000001000.00000 84 D25 0.01552 0.00519 0.000001000.00000 85 D26 0.05084 -0.07511 0.000001000.00000 86 D27 0.01112 -0.07277 0.000001000.00000 87 D28 0.00875 0.07953 0.000001000.00000 88 D29 0.04408 -0.00077 0.000001000.00000 89 D30 0.00436 0.00156 0.000001000.00000 90 D31 0.15716 -0.12047 0.000001000.00000 91 D32 0.17789 -0.16277 0.000001000.00000 92 D33 0.16506 -0.09216 0.000001000.00000 93 D34 0.13836 -0.03453 0.000001000.00000 94 D35 0.15909 -0.07683 0.000001000.00000 95 D36 0.14626 -0.00623 0.000001000.00000 96 D37 0.13554 -0.11015 0.000001000.00000 97 D38 0.15627 -0.15245 0.000001000.00000 98 D39 0.14344 -0.08184 0.000001000.00000 99 D40 0.02126 -0.10097 0.000001000.00000 100 D41 0.00629 -0.11919 0.000001000.00000 101 D42 0.02386 -0.02460 0.000001000.00000 102 D43 0.16196 -0.12164 0.000001000.00000 103 D44 0.16102 0.01633 0.000001000.00000 104 D45 0.12250 0.00286 0.000001000.00000 105 D46 0.17154 -0.25442 0.000001000.00000 106 D47 0.17060 -0.11645 0.000001000.00000 107 D48 0.13208 -0.12992 0.000001000.00000 108 D49 0.16452 -0.18305 0.000001000.00000 109 D50 0.16358 -0.04508 0.000001000.00000 110 D51 0.12506 -0.05855 0.000001000.00000 111 D52 0.01691 -0.09405 0.000001000.00000 112 D53 0.01054 -0.11404 0.000001000.00000 113 D54 0.01138 -0.13027 0.000001000.00000 114 D55 0.00375 0.04945 0.000001000.00000 115 D56 -0.00262 0.02946 0.000001000.00000 116 D57 -0.00178 0.01323 0.000001000.00000 117 D58 -0.01288 0.04674 0.000001000.00000 118 D59 -0.01925 0.02674 0.000001000.00000 119 D60 -0.01841 0.01052 0.000001000.00000 120 D61 0.03062 -0.03115 0.000001000.00000 121 D62 0.02991 -0.01938 0.000001000.00000 122 D63 0.03556 -0.01144 0.000001000.00000 123 D64 0.01366 0.03180 0.000001000.00000 124 D65 0.01294 0.04356 0.000001000.00000 125 D66 0.01859 0.05150 0.000001000.00000 126 D67 0.01334 0.04741 0.000001000.00000 127 D68 0.01263 0.05918 0.000001000.00000 128 D69 0.01828 0.06712 0.000001000.00000 129 D70 0.02667 -0.01524 0.000001000.00000 130 D71 0.03275 -0.02047 0.000001000.00000 131 D72 0.03353 -0.03680 0.000001000.00000 132 D73 0.03366 -0.02005 0.000001000.00000 133 D74 -0.01716 -0.01800 0.000001000.00000 134 D75 -0.04700 -0.01684 0.000001000.00000 135 D76 0.14633 -0.08772 0.000001000.00000 136 D77 0.15995 -0.20754 0.000001000.00000 RFO step: Lambda0=5.331839767D-05 Lambda=-9.20222276D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.831 Iteration 1 RMS(Cart)= 0.05024261 RMS(Int)= 0.00203262 Iteration 2 RMS(Cart)= 0.00116063 RMS(Int)= 0.00147894 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00147894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00147894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84825 0.00001 0.00000 0.00194 0.00552 2.85377 R2 2.96649 0.00025 0.00000 -0.00253 -0.00641 2.96008 R3 2.05115 -0.00013 0.00000 -0.00068 -0.00068 2.05047 R4 2.04704 -0.00017 0.00000 -0.00113 0.00256 2.04960 R5 2.48767 -0.00058 0.00000 -0.00047 0.00056 2.48823 R6 6.80000 0.00054 0.00000 0.10157 0.10085 6.90084 R7 2.03646 -0.00022 0.00000 -0.00160 -0.00085 2.03562 R8 10.43515 -0.00034 0.00000 0.15109 0.15003 10.58518 R9 2.02858 -0.00003 0.00000 -0.00022 -0.00022 2.02836 R10 2.03068 -0.00003 0.00000 -0.00021 -0.00021 2.03047 R11 2.48907 -0.00077 0.00000 -0.00190 -0.00097 2.48810 R12 2.03011 0.00012 0.00000 0.00066 0.00066 2.03077 R13 2.02892 -0.00014 0.00000 -0.00065 -0.00065 2.02827 R14 2.85410 -0.00015 0.00000 -0.00270 0.00118 2.85529 R15 2.03448 -0.00014 0.00000 0.00055 0.00109 2.03556 R16 2.04748 -0.00015 0.00000 -0.00169 0.00213 2.04960 R17 2.05017 -0.00015 0.00000 -0.00076 -0.00076 2.04941 R18 8.20286 0.00000 0.00000 0.16916 0.16824 8.37111 R19 5.43040 0.00016 0.00000 0.08987 0.08827 5.51867 A1 1.95837 0.00008 0.00000 0.00764 0.00844 1.96681 A2 1.90483 -0.00016 0.00000 0.00657 0.00772 1.91255 A3 1.92228 -0.00006 0.00000 -0.01342 -0.01313 1.90916 A4 1.89588 0.00013 0.00000 0.00618 0.00526 1.90115 A5 1.91276 -0.00003 0.00000 -0.00513 -0.00549 1.90726 A6 1.86726 0.00005 0.00000 -0.00194 -0.00319 1.86407 A7 2.19246 -0.00007 0.00000 -0.02159 -0.02083 2.17163 A8 0.63248 -0.00001 0.00000 -0.04743 -0.04717 0.58531 A9 2.01003 -0.00004 0.00000 0.01256 0.01273 2.02276 A10 1.95909 0.00001 0.00000 0.02539 0.02493 1.98402 A11 2.08068 0.00011 0.00000 0.00909 0.00810 2.08878 A12 2.02775 -0.00013 0.00000 0.00241 0.00216 2.02991 A13 0.88300 0.00011 0.00000 -0.02411 -0.02362 0.85939 A14 2.11940 -0.00011 0.00000 0.00620 0.00792 2.12732 A15 2.13232 -0.00009 0.00000 -0.00773 -0.00846 2.12386 A16 2.65823 -0.00010 0.00000 0.03772 0.03743 2.69567 A17 1.35971 -0.00017 0.00000 -0.00306 -0.00342 1.35628 A18 2.03145 0.00020 0.00000 0.00152 0.00053 2.03198 A19 0.28513 -0.00022 0.00000 -0.00666 -0.00588 0.27926 A20 2.04019 -0.00001 0.00000 -0.02186 -0.02169 2.01849 A21 2.16760 0.00006 0.00000 0.02340 0.02323 2.19083 A22 2.12540 -0.00012 0.00000 -0.00106 -0.00137 2.12403 A23 2.12727 0.00016 0.00000 -0.00037 -0.00004 2.12723 A24 2.03048 -0.00004 0.00000 0.00145 0.00143 2.03191 A25 2.64027 0.00039 0.00000 -0.00491 -0.00496 2.63531 A26 0.64204 -0.00010 0.00000 -0.03513 -0.03429 0.60775 A27 1.43983 -0.00004 0.00000 0.02555 0.02595 1.46578 A28 2.16218 0.00035 0.00000 0.02556 0.02525 2.18743 A29 2.09892 -0.00020 0.00000 -0.00967 -0.01035 2.08856 A30 2.02110 -0.00014 0.00000 -0.01511 -0.01425 2.00685 A31 1.94332 0.00023 0.00000 -0.00888 -0.00838 1.93495 A32 1.91449 0.00014 0.00000 0.00781 0.00966 1.92415 A33 1.90494 -0.00001 0.00000 -0.00188 -0.00282 1.90212 A34 1.90584 -0.00019 0.00000 0.01292 0.01135 1.91719 A35 1.91646 -0.00023 0.00000 -0.01083 -0.01219 1.90427 A36 1.87762 0.00005 0.00000 0.00121 0.00254 1.88015 A37 0.74016 0.00017 0.00000 -0.01110 -0.01029 0.72987 A38 1.30339 0.00009 0.00000 -0.03062 -0.03051 1.27288 A39 0.72677 -0.00009 0.00000 -0.05359 -0.05364 0.67314 A40 0.72818 0.00004 0.00000 -0.04362 -0.04148 0.68670 D1 2.00922 -0.00004 0.00000 0.03062 0.02991 2.03913 D2 0.62922 -0.00016 0.00000 -0.00507 -0.00740 0.62182 D3 -1.12622 0.00001 0.00000 0.01774 0.01737 -1.10885 D4 -2.17166 0.00006 0.00000 0.04774 0.04747 -2.12419 D5 2.73152 -0.00006 0.00000 0.01205 0.01016 2.74169 D6 0.97609 0.00011 0.00000 0.03486 0.03492 1.01101 D7 -0.12666 -0.00001 0.00000 0.04151 0.04053 -0.08613 D8 -1.50666 -0.00013 0.00000 0.00582 0.00323 -1.50344 D9 3.02109 0.00004 0.00000 0.02863 0.02799 3.04908 D10 -2.04444 -0.00004 0.00000 -0.11562 -0.11379 -2.15823 D11 2.12716 -0.00005 0.00000 -0.13129 -0.12906 1.99810 D12 0.07406 -0.00018 0.00000 -0.13618 -0.13609 -0.06203 D13 2.13127 0.00003 0.00000 -0.13288 -0.13264 1.99863 D14 0.01968 0.00001 0.00000 -0.14855 -0.14791 -0.12822 D15 -2.03341 -0.00012 0.00000 -0.15343 -0.15494 -2.18836 D16 0.09684 -0.00009 0.00000 -0.13121 -0.12873 -0.03189 D17 -2.01475 -0.00010 0.00000 -0.14688 -0.14400 -2.15875 D18 2.21534 -0.00023 0.00000 -0.15177 -0.15104 2.06430 D19 2.66516 -0.00010 0.00000 -0.02552 -0.02945 2.63571 D20 0.50260 -0.00014 0.00000 -0.02260 -0.02761 0.47498 D21 -1.54982 -0.00030 0.00000 -0.02612 -0.02917 -1.57899 D22 -0.56676 -0.00013 0.00000 0.03421 0.03515 -0.53161 D23 -3.13650 -0.00005 0.00000 -0.01495 -0.01419 3.13250 D24 0.01182 -0.00014 0.00000 -0.01317 -0.01264 -0.00082 D25 0.11107 -0.00012 0.00000 -0.00398 -0.00399 0.10707 D26 -2.45867 -0.00004 0.00000 -0.05314 -0.05333 -2.51201 D27 0.68965 -0.00013 0.00000 -0.05136 -0.05179 0.63786 D28 2.56845 -0.00019 0.00000 0.04756 0.04815 2.61660 D29 -0.00129 -0.00010 0.00000 -0.00160 -0.00119 -0.00248 D30 -3.13615 -0.00019 0.00000 0.00018 0.00035 -3.13579 D31 -0.19625 -0.00018 0.00000 -0.11105 -0.11157 -0.30782 D32 -1.23974 -0.00005 0.00000 -0.10765 -0.11023 -1.34998 D33 2.33117 0.00001 0.00000 -0.07693 -0.07784 2.25333 D34 -2.29794 -0.00004 0.00000 -0.05528 -0.05395 -2.35189 D35 2.94175 0.00009 0.00000 -0.05188 -0.05261 2.88914 D36 0.22948 0.00015 0.00000 -0.02117 -0.02022 0.20926 D37 1.50570 -0.00008 0.00000 -0.10757 -0.10631 1.39938 D38 0.46220 0.00005 0.00000 -0.10417 -0.10498 0.35722 D39 -2.25007 0.00011 0.00000 -0.07346 -0.07259 -2.32266 D40 0.99197 -0.00009 0.00000 -0.06934 -0.06980 0.92217 D41 -2.14389 -0.00004 0.00000 -0.08121 -0.08160 -2.22549 D42 0.28763 -0.00005 0.00000 -0.01898 -0.01952 0.26811 D43 -1.65601 0.00031 0.00000 -0.08951 -0.08932 -1.74533 D44 0.29254 0.00011 0.00000 -0.01215 -0.01152 0.28102 D45 3.10416 0.00015 0.00000 -0.00186 -0.00122 3.10294 D46 -0.19856 0.00036 0.00000 -0.16254 -0.16325 -0.36181 D47 1.75000 0.00016 0.00000 -0.08518 -0.08546 1.66454 D48 -1.72157 0.00020 0.00000 -0.07489 -0.07516 -1.79673 D49 1.97870 0.00035 0.00000 -0.12553 -0.12589 1.85281 D50 -2.35593 0.00015 0.00000 -0.04817 -0.04809 -2.40403 D51 0.45569 0.00020 0.00000 -0.03788 -0.03779 0.41790 D52 0.62615 0.00038 0.00000 -0.03727 -0.03821 0.58793 D53 1.29918 0.00040 0.00000 -0.06262 -0.06225 1.23693 D54 -1.79267 0.00003 0.00000 -0.08196 -0.08247 -1.87513 D55 -0.72114 0.00032 0.00000 0.05188 0.05119 -0.66995 D56 -0.04811 0.00034 0.00000 0.02654 0.02716 -0.02095 D57 -3.13995 -0.00003 0.00000 0.00720 0.00694 -3.13302 D58 2.42987 0.00012 0.00000 0.04838 0.04766 2.47753 D59 3.10290 0.00015 0.00000 0.02303 0.02363 3.12653 D60 0.01105 -0.00022 0.00000 0.00370 0.00341 0.01446 D61 0.61418 0.00000 0.00000 -0.02091 -0.02443 0.58975 D62 2.73082 0.00021 0.00000 -0.00822 -0.01015 2.72067 D63 -1.49759 0.00002 0.00000 -0.00544 -0.00758 -1.50517 D64 -2.00351 -0.00032 0.00000 -0.00696 -0.00936 -2.01287 D65 0.11313 -0.00011 0.00000 0.00573 0.00493 0.11806 D66 2.16791 -0.00030 0.00000 0.00850 0.00750 2.17540 D67 1.09036 0.00003 0.00000 0.01166 0.01006 1.10042 D68 -3.07619 0.00024 0.00000 0.02436 0.02435 -3.05184 D69 -1.02141 0.00005 0.00000 0.02713 0.02692 -0.99450 D70 0.18071 0.00000 0.00000 -0.01343 -0.01337 0.16734 D71 2.99590 0.00038 0.00000 0.00183 0.00200 2.99790 D72 -0.09982 0.00002 0.00000 -0.01712 -0.01730 -0.11712 D73 0.50369 -0.00002 0.00000 -0.01370 -0.01679 0.48690 D74 -1.63038 -0.00028 0.00000 -0.01599 -0.02006 -1.65043 D75 2.57375 0.00007 0.00000 -0.01091 -0.01326 2.56050 D76 -2.06101 0.00003 0.00000 -0.07923 -0.07929 -2.14029 D77 -1.42597 -0.00017 0.00000 -0.14371 -0.14687 -1.57283 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.201794 0.001800 NO RMS Displacement 0.050403 0.001200 NO Predicted change in Energy=-2.436434D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519632 0.487093 -0.598675 2 6 0 1.892700 0.487207 0.030003 3 6 0 2.748391 -0.510309 -0.050602 4 6 0 -2.852966 -0.489477 -0.029798 5 6 0 -1.586375 -0.584761 0.316935 6 6 0 -0.630240 0.576253 0.461266 7 1 0 0.433032 1.324512 -1.283210 8 1 0 2.163218 1.379722 0.569077 9 1 0 -1.154139 -1.555053 0.495847 10 1 0 -1.168188 1.511877 0.353636 11 1 0 -0.196286 0.557326 1.454983 12 1 0 0.393810 -0.414351 -1.188529 13 1 0 3.718672 -0.463291 0.405955 14 1 0 2.514322 -1.413001 -0.584326 15 1 0 -3.315359 0.461022 -0.223675 16 1 0 -3.480226 -1.354769 -0.128886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510150 0.000000 3 C 2.502510 1.316716 0.000000 4 C 3.556927 4.845496 5.601434 0.000000 5 C 2.534261 3.651768 4.350956 1.316646 0.000000 6 C 1.566407 2.561082 3.585773 2.513451 1.510953 7 H 1.085062 2.134535 3.201059 3.957194 3.206836 8 H 2.204950 1.077201 2.073317 5.386525 4.240544 9 H 2.858294 3.697440 4.076743 2.073107 1.077174 10 H 2.192217 3.244029 4.426312 2.644034 2.138252 11 H 2.176001 2.529693 3.475306 3.218434 2.128817 12 H 1.084600 2.131736 2.616894 3.448167 2.493310 13 H 3.485164 2.092597 1.073360 6.586122 5.307184 14 H 2.754877 2.091555 1.074478 5.474320 4.279482 15 H 3.853370 5.214299 6.143492 1.074636 2.091724 16 H 4.428546 5.682117 6.286088 1.073314 2.092448 6 7 8 9 10 6 C 0.000000 7 H 2.175692 0.000000 8 H 2.908709 2.535263 0.000000 9 H 2.195024 3.738456 4.429799 0.000000 10 H 1.084604 2.297450 3.340980 3.070258 0.000000 11 H 1.084503 2.912441 2.651117 2.509894 1.751779 12 H 2.179861 1.741880 3.072242 2.556261 2.920353 13 H 4.471772 4.104260 2.417177 4.994428 5.271189 14 H 3.865056 3.509157 3.041860 3.826820 4.795369 15 H 2.773497 3.989820 5.611351 3.041898 2.459253 16 H 3.492785 4.881045 6.309758 2.416834 3.714297 11 12 13 14 15 11 H 0.000000 12 H 2.877589 0.000000 13 H 4.179595 3.687747 0.000000 14 H 3.922800 2.420523 1.825669 0.000000 15 H 3.543414 3.931304 7.122386 6.134102 0.000000 16 H 4.116917 4.124971 7.273577 6.012106 1.825723 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.565202 0.434126 -0.606786 2 6 0 1.910974 0.358912 0.074237 3 6 0 2.696294 -0.697825 0.056307 4 6 0 -2.886562 -0.286482 -0.140118 5 6 0 -1.643390 -0.458484 0.257997 6 6 0 -0.613392 0.637204 0.404800 7 1 0 0.563124 1.253058 -1.318618 8 1 0 2.224124 1.247330 0.596742 9 1 0 -1.287725 -1.450242 0.482098 10 1 0 -1.079489 1.604052 0.248833 11 1 0 -0.218421 0.620133 1.414678 12 1 0 0.397510 -0.474903 -1.174153 13 1 0 3.650160 -0.703780 0.548450 14 1 0 2.418562 -1.598756 -0.459146 15 1 0 -3.273143 0.687159 -0.379748 16 1 0 -3.569452 -1.108754 -0.237760 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1477580 1.4988952 1.4257984 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8315661090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.020311 -0.000558 0.000519 Ang= 2.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686811500 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000894260 -0.000913101 -0.001467172 2 6 0.000312269 0.000088997 -0.001661304 3 6 -0.000245399 0.000853672 0.000140432 4 6 0.001042051 0.001167745 0.000973082 5 6 -0.000601419 -0.000266703 -0.000302987 6 6 -0.001763502 -0.000338851 -0.000054198 7 1 0.000314648 0.000206273 0.000159060 8 1 -0.000558092 -0.000263126 0.000330366 9 1 -0.000070257 0.000186378 0.000483307 10 1 0.000425301 -0.000870166 0.000364042 11 1 -0.000303290 0.000013700 0.000348710 12 1 0.000650750 0.000648583 0.000535757 13 1 -0.000238443 -0.000299745 0.000476856 14 1 0.000270327 -0.000108059 -0.000109375 15 1 -0.000284229 -0.000088541 0.000041116 16 1 0.000155025 -0.000017057 -0.000257692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001763502 RMS 0.000622598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001199696 RMS 0.000248531 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00014 0.00122 0.00993 0.01330 0.01513 Eigenvalues --- 0.01671 0.01732 0.01998 0.02317 0.02403 Eigenvalues --- 0.02588 0.03062 0.03781 0.04348 0.04992 Eigenvalues --- 0.05819 0.06114 0.06623 0.07236 0.07823 Eigenvalues --- 0.07899 0.09375 0.11293 0.12736 0.14329 Eigenvalues --- 0.15025 0.15381 0.15793 0.24353 0.25145 Eigenvalues --- 0.29163 0.30644 0.31871 0.32897 0.33712 Eigenvalues --- 0.33741 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40829 0.558841000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R18 D46 D77 D15 D18 1 0.25999 -0.25028 -0.22961 -0.21941 -0.21741 D14 D17 R8 D12 D13 1 -0.21220 -0.21020 0.20821 -0.19772 -0.19502 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01739 0.00516 0.00004 -0.00014 2 R2 -0.22741 -0.00291 0.00003 0.00122 3 R3 -0.00169 -0.00028 -0.00010 0.00993 4 R4 -0.04019 0.00095 0.00021 0.01330 5 R5 -0.02093 0.00168 0.00022 0.01513 6 R6 -0.12791 0.15274 -0.00008 0.01671 7 R7 -0.01463 -0.00050 -0.00039 0.01732 8 R8 -0.05733 0.20821 0.00020 0.01998 9 R9 -0.00241 -0.00021 -0.00003 0.02317 10 R10 -0.00230 0.00014 0.00021 0.02403 11 R11 0.01993 -0.00075 -0.00040 0.02588 12 R12 -0.00230 0.00063 -0.00002 0.03062 13 R13 -0.00241 -0.00052 0.00025 0.03781 14 R14 -0.03508 -0.00046 0.00032 0.04348 15 R15 -0.02418 0.00187 0.00035 0.04992 16 R16 -0.04953 0.00034 -0.00020 0.05819 17 R17 -0.00167 0.00002 0.00038 0.06114 18 R18 -0.25055 0.25999 -0.00019 0.06623 19 R19 -0.34550 0.12021 0.00025 0.07236 20 A1 0.06257 0.01093 0.00026 0.07823 21 A2 -0.00978 0.00899 0.00022 0.07899 22 A3 -0.02539 -0.01798 -0.00057 0.09375 23 A4 -0.05772 0.00428 0.00036 0.11293 24 A5 0.00069 -0.00578 0.00034 0.12736 25 A6 0.02795 -0.00099 0.00021 0.14329 26 A7 0.04523 -0.02628 -0.00015 0.15025 27 A8 0.00392 -0.06865 0.00046 0.15381 28 A9 -0.03820 0.02038 0.00034 0.15793 29 A10 0.04074 0.04451 -0.00080 0.24353 30 A11 -0.00711 0.00586 -0.00213 0.25145 31 A12 -0.02902 -0.00819 0.00007 0.29163 32 A13 -0.02377 -0.04262 0.00031 0.30644 33 A14 0.01202 0.01320 0.00001 0.31871 34 A15 -0.02050 -0.00995 -0.00015 0.32897 35 A16 -0.02378 0.04947 -0.00010 0.33712 36 A17 -0.00001 0.00481 0.00022 0.33741 37 A18 0.00876 -0.00322 -0.00002 0.34986 38 A19 0.01971 0.02806 0.00010 0.34989 39 A20 -0.00604 -0.04899 0.00001 0.35180 40 A21 -0.02133 0.04168 -0.00005 0.35186 41 A22 -0.00095 0.00146 -0.00085 0.40829 42 A23 -0.01590 -0.00123 0.00035 0.55884 43 A24 0.01694 -0.00018 0.000001000.00000 44 A25 0.01151 -0.04468 0.000001000.00000 45 A26 -0.00187 -0.05362 0.000001000.00000 46 A27 -0.01762 0.05875 0.000001000.00000 47 A28 0.00106 0.02826 0.000001000.00000 48 A29 0.01201 -0.01210 0.000001000.00000 49 A30 -0.01314 -0.01568 0.000001000.00000 50 A31 0.07043 -0.00732 0.000001000.00000 51 A32 -0.02347 0.00910 0.000001000.00000 52 A33 -0.05639 -0.00323 0.000001000.00000 53 A34 -0.03008 0.01260 0.000001000.00000 54 A35 0.04236 -0.01439 0.000001000.00000 55 A36 -0.00456 0.00314 0.000001000.00000 56 A37 0.04599 0.00532 0.000001000.00000 57 A38 0.03066 -0.05735 0.000001000.00000 58 A39 0.04199 -0.07244 0.000001000.00000 59 A40 0.02087 -0.05977 0.000001000.00000 60 D1 0.04596 0.04733 0.000001000.00000 61 D2 0.03332 -0.02246 0.000001000.00000 62 D3 0.02997 0.03911 0.000001000.00000 63 D4 0.00751 0.06651 0.000001000.00000 64 D5 -0.00513 -0.00328 0.000001000.00000 65 D6 -0.00848 0.05829 0.000001000.00000 66 D7 0.02100 0.06012 0.000001000.00000 67 D8 0.00836 -0.00967 0.000001000.00000 68 D9 0.00502 0.05189 0.000001000.00000 69 D10 0.10964 -0.17333 0.000001000.00000 70 D11 0.11628 -0.19051 0.000001000.00000 71 D12 0.16948 -0.19772 0.000001000.00000 72 D13 0.12125 -0.19502 0.000001000.00000 73 D14 0.12790 -0.21220 0.000001000.00000 74 D15 0.18110 -0.21941 0.000001000.00000 75 D16 0.11975 -0.19302 0.000001000.00000 76 D17 0.12640 -0.21020 0.000001000.00000 77 D18 0.17959 -0.21741 0.000001000.00000 78 D19 0.11626 -0.04939 0.000001000.00000 79 D20 0.05446 -0.04741 0.000001000.00000 80 D21 0.10685 -0.04889 0.000001000.00000 81 D22 -0.00384 0.06225 0.000001000.00000 82 D23 0.02995 -0.00635 0.000001000.00000 83 D24 -0.01129 -0.01051 0.000001000.00000 84 D25 0.01527 0.00784 0.000001000.00000 85 D26 0.04906 -0.06075 0.000001000.00000 86 D27 0.00782 -0.06492 0.000001000.00000 87 D28 0.01280 0.07072 0.000001000.00000 88 D29 0.04660 0.00212 0.000001000.00000 89 D30 0.00535 -0.00204 0.000001000.00000 90 D31 0.15184 -0.11894 0.000001000.00000 91 D32 0.18499 -0.17980 0.000001000.00000 92 D33 0.16564 -0.08921 0.000001000.00000 93 D34 0.13001 -0.02457 0.000001000.00000 94 D35 0.16316 -0.08543 0.000001000.00000 95 D36 0.14381 0.00515 0.000001000.00000 96 D37 0.12517 -0.08970 0.000001000.00000 97 D38 0.15832 -0.15056 0.000001000.00000 98 D39 0.13897 -0.05998 0.000001000.00000 99 D40 0.01915 -0.09852 0.000001000.00000 100 D41 0.00419 -0.10646 0.000001000.00000 101 D42 0.02603 -0.02362 0.000001000.00000 102 D43 0.16397 -0.12448 0.000001000.00000 103 D44 0.15927 0.02689 0.000001000.00000 104 D45 0.12398 -0.00260 0.000001000.00000 105 D46 0.17158 -0.25028 0.000001000.00000 106 D47 0.16688 -0.09891 0.000001000.00000 107 D48 0.13160 -0.12840 0.000001000.00000 108 D49 0.16395 -0.18286 0.000001000.00000 109 D50 0.15925 -0.03149 0.000001000.00000 110 D51 0.12397 -0.06098 0.000001000.00000 111 D52 0.02620 -0.10713 0.000001000.00000 112 D53 0.01005 -0.12345 0.000001000.00000 113 D54 0.01325 -0.14424 0.000001000.00000 114 D55 0.01193 0.04657 0.000001000.00000 115 D56 -0.00423 0.03025 0.000001000.00000 116 D57 -0.00102 0.00946 0.000001000.00000 117 D58 -0.00652 0.03583 0.000001000.00000 118 D59 -0.02268 0.01952 0.000001000.00000 119 D60 -0.01947 -0.00127 0.000001000.00000 120 D61 0.04147 -0.04231 0.000001000.00000 121 D62 0.03840 -0.02718 0.000001000.00000 122 D63 0.04039 -0.02455 0.000001000.00000 123 D64 0.01792 0.03912 0.000001000.00000 124 D65 0.01485 0.05425 0.000001000.00000 125 D66 0.01684 0.05688 0.000001000.00000 126 D67 0.01521 0.05906 0.000001000.00000 127 D68 0.01214 0.07418 0.000001000.00000 128 D69 0.01413 0.07682 0.000001000.00000 129 D70 0.02663 -0.01110 0.000001000.00000 130 D71 0.03787 -0.02022 0.000001000.00000 131 D72 0.04057 -0.03966 0.000001000.00000 132 D73 0.03936 -0.03630 0.000001000.00000 133 D74 -0.01342 -0.04155 0.000001000.00000 134 D75 -0.04477 -0.03317 0.000001000.00000 135 D76 0.14528 -0.06733 0.000001000.00000 136 D77 0.16579 -0.22961 0.000001000.00000 RFO step: Lambda0=1.080126813D-05 Lambda=-7.11970367D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02118319 RMS(Int)= 0.00039155 Iteration 2 RMS(Cart)= 0.00021925 RMS(Int)= 0.00024178 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00024178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85377 -0.00057 0.00000 -0.00350 -0.00296 2.85081 R2 2.96008 0.00120 0.00000 0.00798 0.00743 2.96751 R3 2.05047 0.00003 0.00000 0.00004 0.00004 2.05051 R4 2.04960 -0.00067 0.00000 -0.00302 -0.00250 2.04710 R5 2.48823 -0.00018 0.00000 -0.00105 -0.00110 2.48713 R6 6.90084 0.00036 0.00000 -0.03634 -0.03637 6.86447 R7 2.03562 -0.00005 0.00000 -0.00022 -0.00015 2.03546 R8 10.58518 -0.00017 0.00000 -0.05596 -0.05621 10.52897 R9 2.02836 -0.00003 0.00000 0.00000 0.00000 2.02835 R10 2.03047 0.00009 0.00000 0.00025 0.00025 2.03072 R11 2.48810 -0.00079 0.00000 -0.00139 -0.00118 2.48692 R12 2.03077 0.00004 0.00000 -0.00003 -0.00003 2.03074 R13 2.02827 -0.00005 0.00000 0.00002 0.00002 2.02829 R14 2.85529 -0.00091 0.00000 -0.00315 -0.00250 2.85279 R15 2.03556 -0.00004 0.00000 -0.00072 -0.00065 2.03491 R16 2.04960 -0.00078 0.00000 -0.00296 -0.00243 2.04717 R17 2.04941 0.00020 0.00000 0.00043 0.00043 2.04984 R18 8.37111 -0.00017 0.00000 -0.06917 -0.06925 8.30186 R19 5.51867 -0.00001 0.00000 -0.02855 -0.02874 5.48992 A1 1.96681 0.00024 0.00000 -0.00397 -0.00386 1.96295 A2 1.91255 -0.00013 0.00000 -0.00399 -0.00380 1.90875 A3 1.90916 -0.00027 0.00000 0.00302 0.00306 1.91222 A4 1.90115 0.00002 0.00000 -0.00087 -0.00100 1.90015 A5 1.90726 0.00007 0.00000 0.00309 0.00301 1.91027 A6 1.86407 0.00006 0.00000 0.00310 0.00292 1.86699 A7 2.17163 0.00012 0.00000 0.00734 0.00758 2.17921 A8 0.58531 0.00008 0.00000 0.01990 0.01995 0.60526 A9 2.02276 -0.00018 0.00000 -0.00513 -0.00512 2.01763 A10 1.98402 0.00020 0.00000 -0.01243 -0.01248 1.97153 A11 2.08878 0.00006 0.00000 -0.00216 -0.00244 2.08633 A12 2.02991 -0.00036 0.00000 -0.00194 -0.00203 2.02788 A13 0.85939 -0.00014 0.00000 0.01131 0.01134 0.87073 A14 2.12732 0.00002 0.00000 -0.00173 -0.00107 2.12624 A15 2.12386 0.00011 0.00000 0.00283 0.00255 2.12641 A16 2.69567 -0.00033 0.00000 -0.01968 -0.01976 2.67590 A17 1.35628 0.00031 0.00000 0.00120 0.00113 1.35741 A18 2.03198 -0.00013 0.00000 -0.00108 -0.00147 2.03051 A19 0.27926 0.00004 0.00000 -0.00555 -0.00534 0.27391 A20 2.01849 0.00018 0.00000 0.01243 0.01236 2.03085 A21 2.19083 -0.00011 0.00000 -0.01066 -0.01059 2.18024 A22 2.12403 0.00024 0.00000 0.00159 0.00168 2.12571 A23 2.12723 -0.00015 0.00000 -0.00031 -0.00041 2.12683 A24 2.03191 -0.00009 0.00000 -0.00128 -0.00127 2.03064 A25 2.63531 -0.00001 0.00000 0.00849 0.00831 2.64362 A26 0.60775 0.00003 0.00000 0.01282 0.01296 0.62072 A27 1.46578 0.00004 0.00000 -0.01278 -0.01267 1.45311 A28 2.18743 -0.00001 0.00000 -0.00857 -0.00881 2.17862 A29 2.08856 -0.00001 0.00000 0.00465 0.00474 2.09330 A30 2.00685 0.00003 0.00000 0.00387 0.00403 2.01088 A31 1.93495 0.00037 0.00000 0.00543 0.00554 1.94049 A32 1.92415 0.00013 0.00000 -0.00333 -0.00310 1.92105 A33 1.90212 0.00008 0.00000 0.00199 0.00186 1.90398 A34 1.91719 -0.00032 0.00000 -0.00431 -0.00451 1.91269 A35 1.90427 -0.00033 0.00000 0.00249 0.00226 1.90652 A36 1.88015 0.00006 0.00000 -0.00239 -0.00220 1.87796 A37 0.72987 0.00034 0.00000 0.00445 0.00463 0.73450 A38 1.27288 -0.00004 0.00000 0.01401 0.01398 1.28687 A39 0.67314 0.00014 0.00000 0.02022 0.02022 0.69335 A40 0.68670 0.00018 0.00000 0.01489 0.01520 0.70190 D1 2.03913 -0.00011 0.00000 -0.01688 -0.01704 2.02209 D2 0.62182 -0.00038 0.00000 0.00194 0.00154 0.62336 D3 -1.10885 -0.00002 0.00000 -0.00690 -0.00694 -1.11579 D4 -2.12419 -0.00001 0.00000 -0.02349 -0.02355 -2.14774 D5 2.74169 -0.00029 0.00000 -0.00467 -0.00497 2.73672 D6 1.01101 0.00008 0.00000 -0.01350 -0.01345 0.99756 D7 -0.08613 -0.00017 0.00000 -0.02030 -0.02045 -0.10657 D8 -1.50344 -0.00044 0.00000 -0.00147 -0.00187 -1.50531 D9 3.04908 -0.00008 0.00000 -0.01031 -0.01035 3.03872 D10 -2.15823 0.00013 0.00000 0.04601 0.04631 -2.11191 D11 1.99810 0.00020 0.00000 0.05007 0.05040 2.04850 D12 -0.06203 0.00001 0.00000 0.05373 0.05377 -0.00826 D13 1.99863 0.00012 0.00000 0.05432 0.05437 2.05300 D14 -0.12822 0.00019 0.00000 0.05838 0.05846 -0.06977 D15 -2.18836 -0.00001 0.00000 0.06204 0.06183 -2.12653 D16 -0.03189 0.00001 0.00000 0.04939 0.04975 0.01786 D17 -2.15875 0.00007 0.00000 0.05344 0.05384 -2.10491 D18 2.06430 -0.00012 0.00000 0.05711 0.05721 2.12151 D19 2.63571 -0.00013 0.00000 0.01060 0.01000 2.64571 D20 0.47498 -0.00030 0.00000 0.01153 0.01082 0.48580 D21 -1.57899 -0.00039 0.00000 0.00923 0.00878 -1.57021 D22 -0.53161 -0.00020 0.00000 -0.01775 -0.01749 -0.54910 D23 3.13250 0.00022 0.00000 0.01040 0.01063 -3.14006 D24 -0.00082 0.00002 0.00000 0.00845 0.00854 0.00772 D25 0.10707 -0.00002 0.00000 -0.00167 -0.00161 0.10546 D26 -2.51201 0.00040 0.00000 0.02648 0.02650 -2.48550 D27 0.63786 0.00021 0.00000 0.02453 0.02441 0.66227 D28 2.61660 -0.00030 0.00000 -0.02809 -0.02794 2.58865 D29 -0.00248 0.00012 0.00000 0.00006 0.00017 -0.00230 D30 -3.13579 -0.00007 0.00000 -0.00188 -0.00192 -3.13771 D31 -0.30782 -0.00011 0.00000 0.03099 0.03074 -0.27708 D32 -1.34998 -0.00019 0.00000 0.04575 0.04530 -1.30468 D33 2.25333 -0.00005 0.00000 0.02799 0.02786 2.28119 D34 -2.35189 -0.00002 0.00000 0.00483 0.00488 -2.34701 D35 2.88914 -0.00011 0.00000 0.01960 0.01944 2.90858 D36 0.20926 0.00004 0.00000 0.00183 0.00201 0.21126 D37 1.39938 0.00009 0.00000 0.03021 0.03026 1.42964 D38 0.35722 0.00001 0.00000 0.04498 0.04482 0.40204 D39 -2.32266 0.00015 0.00000 0.02722 0.02738 -2.29527 D40 0.92217 -0.00006 0.00000 0.02862 0.02853 0.95071 D41 -2.22549 0.00003 0.00000 0.03814 0.03810 -2.18739 D42 0.26811 -0.00006 0.00000 0.00743 0.00734 0.27545 D43 -1.74533 -0.00022 0.00000 0.02588 0.02616 -1.71918 D44 0.28102 -0.00003 0.00000 -0.00689 -0.00672 0.27430 D45 3.10294 -0.00011 0.00000 -0.00484 -0.00470 3.09824 D46 -0.36181 -0.00008 0.00000 0.07229 0.07220 -0.28961 D47 1.66454 0.00012 0.00000 0.03952 0.03932 1.70386 D48 -1.79673 0.00003 0.00000 0.04157 0.04135 -1.75538 D49 1.85281 -0.00010 0.00000 0.04682 0.04693 1.89974 D50 -2.40403 0.00009 0.00000 0.01405 0.01406 -2.38997 D51 0.41790 0.00001 0.00000 0.01610 0.01608 0.43398 D52 0.58793 -0.00020 0.00000 0.02297 0.02317 0.61110 D53 1.23693 -0.00014 0.00000 0.02580 0.02586 1.26279 D54 -1.87513 -0.00028 0.00000 0.02771 0.02776 -1.84738 D55 -0.66995 -0.00010 0.00000 -0.01123 -0.01114 -0.68109 D56 -0.02095 -0.00003 0.00000 -0.00840 -0.00845 -0.02940 D57 -3.13302 -0.00017 0.00000 -0.00650 -0.00655 -3.13957 D58 2.47753 -0.00013 0.00000 -0.01223 -0.01211 2.46542 D59 3.12653 -0.00007 0.00000 -0.00940 -0.00942 3.11711 D60 0.01446 -0.00020 0.00000 -0.00749 -0.00752 0.00694 D61 0.58975 -0.00020 0.00000 0.01198 0.01137 0.60112 D62 2.72067 -0.00001 0.00000 0.00848 0.00809 2.72876 D63 -1.50517 -0.00032 0.00000 0.00455 0.00414 -1.50103 D64 -2.01287 -0.00017 0.00000 -0.00597 -0.00619 -2.01906 D65 0.11806 0.00002 0.00000 -0.00947 -0.00948 0.10858 D66 2.17540 -0.00028 0.00000 -0.01340 -0.01343 2.16197 D67 1.10042 -0.00004 0.00000 -0.00777 -0.00798 1.09244 D68 -3.05184 0.00015 0.00000 -0.01127 -0.01127 -3.06311 D69 -0.99450 -0.00015 0.00000 -0.01520 -0.01522 -1.00972 D70 0.16734 0.00006 0.00000 0.00511 0.00514 0.17248 D71 2.99790 0.00008 0.00000 0.00771 0.00772 3.00561 D72 -0.11712 -0.00004 0.00000 0.00963 0.00965 -0.10747 D73 0.48690 -0.00025 0.00000 0.00682 0.00638 0.49327 D74 -1.65043 -0.00058 0.00000 0.00508 0.00447 -1.64596 D75 2.56050 -0.00005 0.00000 0.00591 0.00556 2.56606 D76 -2.14029 0.00005 0.00000 0.02933 0.02934 -2.11096 D77 -1.57283 -0.00032 0.00000 0.05626 0.05577 -1.51707 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.079631 0.001800 NO RMS Displacement 0.021217 0.001200 NO Predicted change in Energy=-3.245580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522101 0.508601 -0.610712 2 6 0 1.888428 0.478187 0.028075 3 6 0 2.731599 -0.529611 -0.046838 4 6 0 -2.839962 -0.505272 -0.017629 5 6 0 -1.571546 -0.587960 0.323249 6 6 0 -0.634124 0.588665 0.448861 7 1 0 0.452812 1.366651 -1.271285 8 1 0 2.162978 1.360200 0.582026 9 1 0 -1.126339 -1.550928 0.507753 10 1 0 -1.189460 1.510415 0.324139 11 1 0 -0.203143 0.597549 1.444259 12 1 0 0.388754 -0.374255 -1.224122 13 1 0 3.693305 -0.499540 0.428887 14 1 0 2.497253 -1.425377 -0.592248 15 1 0 -3.313984 0.439686 -0.210411 16 1 0 -3.458674 -1.377010 -0.114006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508584 0.000000 3 C 2.505539 1.316133 0.000000 4 C 3.561342 4.829798 5.571691 0.000000 5 C 2.541277 3.632522 4.319424 1.316022 0.000000 6 C 1.570338 2.559792 3.581110 2.505999 1.509630 7 H 1.085084 2.130422 3.207484 3.989751 3.234358 8 H 2.200073 1.077120 2.071277 5.372986 4.220067 9 H 2.865306 3.665545 4.029187 2.075072 1.076828 10 H 2.192491 3.259838 4.435542 2.627538 2.132878 11 H 2.181009 2.528734 3.479450 3.210318 2.129465 12 H 1.083277 2.131590 2.626606 3.449261 2.506552 13 H 3.486209 2.091454 1.073357 6.548510 5.266653 14 H 2.764388 2.092611 1.074610 5.446342 4.253765 15 H 3.857530 5.208018 6.124979 1.074620 2.092114 16 H 4.432699 5.661577 6.248367 1.073322 2.091661 6 7 8 9 10 6 C 0.000000 7 H 2.178439 0.000000 8 H 2.904614 2.521799 0.000000 9 H 2.196270 3.764434 4.393153 0.000000 10 H 1.083318 2.294146 3.365696 3.067494 0.000000 11 H 1.084731 2.897581 2.631276 2.518986 1.749518 12 H 2.184575 1.742722 3.068938 2.584465 2.905143 13 H 4.462200 4.107804 2.413294 4.933620 5.281315 14 H 3.865979 3.526507 3.041398 3.788955 4.801092 15 H 2.763781 4.021625 5.610028 3.043698 2.438402 16 H 3.486945 4.915964 6.291245 2.420046 3.698450 11 12 13 14 15 11 H 0.000000 12 H 2.900863 0.000000 13 H 4.173355 3.697052 0.000000 14 H 3.941031 2.439240 1.824947 0.000000 15 H 3.527065 3.924331 7.098799 6.115123 0.000000 16 H 4.114069 4.128024 7.226029 5.975292 1.824997 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570022 0.471060 -0.607137 2 6 0 1.905376 0.350586 0.084340 3 6 0 2.677748 -0.714475 0.048393 4 6 0 -2.875302 -0.299288 -0.138673 5 6 0 -1.629827 -0.467681 0.251649 6 6 0 -0.617385 0.641388 0.406279 7 1 0 0.586639 1.325965 -1.275171 8 1 0 2.219948 1.216056 0.643082 9 1 0 -1.260908 -1.457821 0.459207 10 1 0 -1.101268 1.598665 0.254439 11 1 0 -0.225247 0.628859 1.417571 12 1 0 0.398415 -0.405678 -1.219811 13 1 0 3.620278 -0.747691 0.560867 14 1 0 2.401955 -1.596406 -0.500170 15 1 0 -3.273894 0.674834 -0.355511 16 1 0 -3.549712 -1.126320 -0.253607 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8869719 1.5124139 1.4341594 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9544195949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010473 0.000379 -0.000100 Ang= -1.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686849609 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053740 -0.000178656 -0.000321399 2 6 0.000346975 0.000470518 -0.000111004 3 6 0.000028057 -0.000035591 -0.000227510 4 6 -0.000158374 -0.000049595 0.000721198 5 6 0.000278327 0.000290832 -0.000782916 6 6 -0.000078142 -0.000123161 -0.000308569 7 1 -0.000001519 0.000052679 0.000066880 8 1 -0.000334328 -0.000106968 0.000325264 9 1 -0.000147729 -0.000001266 0.000228267 10 1 0.000064811 0.000002602 0.000182746 11 1 0.000069262 -0.000048249 0.000047392 12 1 0.000116598 -0.000028474 0.000109298 13 1 -0.000128413 -0.000165049 0.000258944 14 1 0.000034479 0.000007183 -0.000085043 15 1 0.000012104 -0.000062934 -0.000250584 16 1 -0.000048369 -0.000023872 0.000147037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782916 RMS 0.000231813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189255 RMS 0.000066898 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00011 0.00137 0.01000 0.01371 0.01532 Eigenvalues --- 0.01678 0.01737 0.02033 0.02330 0.02418 Eigenvalues --- 0.02607 0.03108 0.03783 0.04404 0.04951 Eigenvalues --- 0.05798 0.06099 0.06604 0.07141 0.07811 Eigenvalues --- 0.07878 0.09396 0.11144 0.12676 0.14318 Eigenvalues --- 0.14948 0.15375 0.15809 0.24416 0.25132 Eigenvalues --- 0.29089 0.30650 0.31800 0.32795 0.33712 Eigenvalues --- 0.33741 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40877 0.558001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R18 D46 D15 D77 D18 1 0.26900 -0.26294 -0.21721 -0.21206 -0.21117 D14 R8 D17 D13 D12 1 -0.20689 0.20491 -0.20084 -0.19659 -0.19291 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01652 0.00237 -0.00007 -0.00011 2 R2 -0.22340 -0.00106 -0.00002 0.00137 3 R3 -0.00171 -0.00017 -0.00002 0.01000 4 R4 -0.03748 -0.00031 0.00021 0.01371 5 R5 -0.02130 0.00125 0.00010 0.01532 6 R6 -0.12995 0.15253 -0.00010 0.01678 7 R7 -0.01420 -0.00113 -0.00017 0.01737 8 R8 -0.06524 0.20491 0.00017 0.02033 9 R9 -0.00238 -0.00019 -0.00010 0.02330 10 R10 -0.00228 -0.00018 0.00021 0.02418 11 R11 0.01875 -0.00179 0.00000 0.02607 12 R12 -0.00228 0.00074 -0.00013 0.03108 13 R13 -0.00238 -0.00089 -0.00003 0.03783 14 R14 -0.03388 -0.00194 0.00016 0.04404 15 R15 -0.02392 0.00162 -0.00015 0.04951 16 R16 -0.04667 -0.00106 0.00000 0.05798 17 R17 -0.00170 -0.00076 0.00016 0.06099 18 R18 -0.25250 0.26900 -0.00008 0.06604 19 R19 -0.34248 0.11241 0.00007 0.07141 20 A1 0.06251 0.01498 0.00019 0.07811 21 A2 -0.00765 0.00838 -0.00021 0.07878 22 A3 -0.02562 -0.01757 -0.00015 0.09396 23 A4 -0.05776 0.00569 0.00041 0.11144 24 A5 -0.00022 -0.00843 0.00014 0.12676 25 A6 0.02698 -0.00380 0.00010 0.14318 26 A7 0.04344 -0.02360 -0.00008 0.14948 27 A8 0.00527 -0.07147 0.00006 0.15375 28 A9 -0.03742 0.01840 -0.00003 0.15809 29 A10 0.03897 0.04923 -0.00006 0.24416 30 A11 -0.00597 0.00527 -0.00002 0.25132 31 A12 -0.02892 -0.00198 -0.00003 0.29089 32 A13 -0.02257 -0.04600 -0.00001 0.30650 33 A14 0.01159 0.00748 0.00002 0.31800 34 A15 -0.01997 -0.00718 -0.00001 0.32795 35 A16 -0.02386 0.06289 -0.00004 0.33712 36 A17 -0.00049 0.00388 0.00005 0.33741 37 A18 0.00859 -0.00030 -0.00003 0.34986 38 A19 0.02238 0.04162 0.00001 0.34989 39 A20 -0.00694 -0.05352 -0.00002 0.35180 40 A21 -0.02103 0.04241 0.00003 0.35186 41 A22 -0.00124 -0.00098 -0.00002 0.40877 42 A23 -0.01583 0.00046 0.00000 0.55800 43 A24 0.01714 0.00054 0.000001000.00000 44 A25 0.00900 -0.05672 0.000001000.00000 45 A26 0.00127 -0.05058 0.000001000.00000 46 A27 -0.01696 0.05886 0.000001000.00000 47 A28 -0.00221 0.02422 0.000001000.00000 48 A29 0.01270 -0.00975 0.000001000.00000 49 A30 -0.01056 -0.01426 0.000001000.00000 50 A31 0.06887 -0.01281 0.000001000.00000 51 A32 -0.02153 0.00631 0.000001000.00000 52 A33 -0.05743 0.00067 0.000001000.00000 53 A34 -0.03024 0.01153 0.000001000.00000 54 A35 0.04083 -0.01044 0.000001000.00000 55 A36 -0.00245 0.00513 0.000001000.00000 56 A37 0.04684 -0.00022 0.000001000.00000 57 A38 0.03095 -0.05710 0.000001000.00000 58 A39 0.04305 -0.06898 0.000001000.00000 59 A40 0.02462 -0.05694 0.000001000.00000 60 D1 0.04375 0.05447 0.000001000.00000 61 D2 0.02968 -0.01306 0.000001000.00000 62 D3 0.02790 0.03311 0.000001000.00000 63 D4 0.00647 0.07739 0.000001000.00000 64 D5 -0.00760 0.00986 0.000001000.00000 65 D6 -0.00938 0.05603 0.000001000.00000 66 D7 0.01989 0.06754 0.000001000.00000 67 D8 0.00582 0.00001 0.000001000.00000 68 D9 0.00404 0.04618 0.000001000.00000 69 D10 0.11405 -0.17228 0.000001000.00000 70 D11 0.12091 -0.18258 0.000001000.00000 71 D12 0.17070 -0.19291 0.000001000.00000 72 D13 0.12295 -0.19659 0.000001000.00000 73 D14 0.12981 -0.20689 0.000001000.00000 74 D15 0.17960 -0.21721 0.000001000.00000 75 D16 0.12343 -0.19054 0.000001000.00000 76 D17 0.13029 -0.20084 0.000001000.00000 77 D18 0.18007 -0.21117 0.000001000.00000 78 D19 0.11145 -0.03795 0.000001000.00000 79 D20 0.05037 -0.03947 0.000001000.00000 80 D21 0.10388 -0.03961 0.000001000.00000 81 D22 -0.00483 0.06795 0.000001000.00000 82 D23 0.02943 -0.01918 0.000001000.00000 83 D24 -0.01153 -0.01869 0.000001000.00000 84 D25 0.01556 0.01368 0.000001000.00000 85 D26 0.04983 -0.07345 0.000001000.00000 86 D27 0.00887 -0.07296 0.000001000.00000 87 D28 0.01154 0.09011 0.000001000.00000 88 D29 0.04581 0.00298 0.000001000.00000 89 D30 0.00485 0.00347 0.000001000.00000 90 D31 0.15399 -0.08348 0.000001000.00000 91 D32 0.18251 -0.17135 0.000001000.00000 92 D33 0.16569 -0.07574 0.000001000.00000 93 D34 0.13325 0.00645 0.000001000.00000 94 D35 0.16177 -0.08142 0.000001000.00000 95 D36 0.14495 0.01419 0.000001000.00000 96 D37 0.12910 -0.06928 0.000001000.00000 97 D38 0.15761 -0.15714 0.000001000.00000 98 D39 0.14079 -0.06154 0.000001000.00000 99 D40 0.01974 -0.09952 0.000001000.00000 100 D41 0.00467 -0.11959 0.000001000.00000 101 D42 0.02527 -0.02229 0.000001000.00000 102 D43 0.16315 -0.11237 0.000001000.00000 103 D44 0.16024 0.03679 0.000001000.00000 104 D45 0.12318 -0.00405 0.000001000.00000 105 D46 0.17110 -0.26294 0.000001000.00000 106 D47 0.16819 -0.11379 0.000001000.00000 107 D48 0.13113 -0.15463 0.000001000.00000 108 D49 0.16406 -0.18248 0.000001000.00000 109 D50 0.16115 -0.03333 0.000001000.00000 110 D51 0.12409 -0.07417 0.000001000.00000 111 D52 0.02263 -0.12722 0.000001000.00000 112 D53 0.00967 -0.12786 0.000001000.00000 113 D54 0.01252 -0.13567 0.000001000.00000 114 D55 0.00872 0.01673 0.000001000.00000 115 D56 -0.00423 0.01608 0.000001000.00000 116 D57 -0.00138 0.00828 0.000001000.00000 117 D58 -0.00847 0.01261 0.000001000.00000 118 D59 -0.02142 0.01196 0.000001000.00000 119 D60 -0.01857 0.00416 0.000001000.00000 120 D61 0.03707 -0.04140 0.000001000.00000 121 D62 0.03493 -0.03410 0.000001000.00000 122 D63 0.03828 -0.02730 0.000001000.00000 123 D64 0.01678 0.05868 0.000001000.00000 124 D65 0.01465 0.06599 0.000001000.00000 125 D66 0.01799 0.07278 0.000001000.00000 126 D67 0.01442 0.06619 0.000001000.00000 127 D68 0.01229 0.07350 0.000001000.00000 128 D69 0.01563 0.08029 0.000001000.00000 129 D70 0.02669 -0.01216 0.000001000.00000 130 D71 0.03529 -0.03988 0.000001000.00000 131 D72 0.03777 -0.04763 0.000001000.00000 132 D73 0.03731 -0.02872 0.000001000.00000 133 D74 -0.01470 -0.02446 0.000001000.00000 134 D75 -0.04539 -0.02133 0.000001000.00000 135 D76 0.14576 -0.06639 0.000001000.00000 136 D77 0.16385 -0.21206 0.000001000.00000 RFO step: Lambda0=3.095468369D-05 Lambda=-1.51128844D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03678831 RMS(Int)= 0.00119829 Iteration 2 RMS(Cart)= 0.00068640 RMS(Int)= 0.00075948 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00075948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85081 -0.00003 0.00000 0.00127 0.00293 2.85374 R2 2.96751 -0.00003 0.00000 -0.00033 -0.00184 2.96567 R3 2.05051 0.00000 0.00000 -0.00010 -0.00010 2.05041 R4 2.04710 -0.00002 0.00000 -0.00033 0.00131 2.04841 R5 2.48713 0.00000 0.00000 0.00077 0.00019 2.48732 R6 6.86447 0.00002 0.00000 0.07110 0.07105 6.93552 R7 2.03546 0.00002 0.00000 -0.00042 -0.00042 2.03505 R8 10.52897 0.00005 0.00000 0.09669 0.09595 10.62492 R9 2.02835 0.00000 0.00000 -0.00009 -0.00009 2.02826 R10 2.03072 0.00003 0.00000 0.00001 0.00001 2.03073 R11 2.48692 -0.00002 0.00000 -0.00074 -0.00010 2.48682 R12 2.03074 -0.00002 0.00000 0.00031 0.00031 2.03105 R13 2.02829 0.00003 0.00000 -0.00031 -0.00031 2.02798 R14 2.85279 -0.00003 0.00000 -0.00119 0.00070 2.85349 R15 2.03491 -0.00001 0.00000 0.00075 0.00075 2.03566 R16 2.04717 -0.00003 0.00000 -0.00066 0.00099 2.04816 R17 2.04984 0.00007 0.00000 -0.00013 -0.00013 2.04972 R18 8.30186 -0.00005 0.00000 0.12246 0.12241 8.42426 R19 5.48992 0.00000 0.00000 0.05478 0.05408 5.54400 A1 1.96295 -0.00006 0.00000 0.00566 0.00632 1.96927 A2 1.90875 0.00000 0.00000 0.00401 0.00452 1.91327 A3 1.91222 0.00000 0.00000 -0.00821 -0.00828 1.90394 A4 1.90015 0.00000 0.00000 0.00244 0.00197 1.90212 A5 1.91027 0.00002 0.00000 -0.00318 -0.00342 1.90685 A6 1.86699 0.00003 0.00000 -0.00095 -0.00146 1.86553 A7 2.17921 -0.00004 0.00000 -0.01175 -0.01071 2.16850 A8 0.60526 0.00004 0.00000 -0.03236 -0.03224 0.57302 A9 2.01763 -0.00008 0.00000 0.00885 0.00854 2.02617 A10 1.97153 -0.00001 0.00000 0.02167 0.02193 1.99347 A11 2.08633 0.00012 0.00000 0.00292 0.00218 2.08851 A12 2.02788 -0.00016 0.00000 -0.00262 -0.00285 2.02503 A13 0.87073 0.00002 0.00000 -0.02049 -0.02082 0.84990 A14 2.12624 -0.00011 0.00000 0.00401 0.00552 2.13176 A15 2.12641 0.00008 0.00000 -0.00364 -0.00433 2.12208 A16 2.67590 -0.00019 0.00000 0.02558 0.02541 2.70131 A17 1.35741 0.00008 0.00000 0.00225 0.00231 1.35972 A18 2.03051 0.00003 0.00000 -0.00037 -0.00118 2.02933 A19 0.27391 -0.00008 0.00000 0.01545 0.01645 0.29036 A20 2.03085 0.00003 0.00000 -0.02361 -0.02407 2.00678 A21 2.18024 0.00000 0.00000 0.01945 0.01978 2.20002 A22 2.12571 0.00001 0.00000 0.00007 0.00061 2.12632 A23 2.12683 0.00002 0.00000 -0.00011 -0.00068 2.12615 A24 2.03064 -0.00003 0.00000 0.00005 0.00007 2.03071 A25 2.64362 0.00009 0.00000 -0.02301 -0.02393 2.61969 A26 0.62072 -0.00008 0.00000 -0.02444 -0.02384 0.59688 A27 1.45311 0.00008 0.00000 0.02723 0.02762 1.48073 A28 2.17862 0.00011 0.00000 0.01247 0.01119 2.18981 A29 2.09330 -0.00012 0.00000 -0.00522 -0.00448 2.08883 A30 2.01088 0.00001 0.00000 -0.00706 -0.00656 2.00432 A31 1.94049 0.00010 0.00000 -0.00463 -0.00439 1.93610 A32 1.92105 0.00000 0.00000 0.00340 0.00418 1.92523 A33 1.90398 -0.00002 0.00000 -0.00052 -0.00082 1.90316 A34 1.91269 -0.00006 0.00000 0.00575 0.00508 1.91777 A35 1.90652 -0.00003 0.00000 -0.00564 -0.00632 1.90020 A36 1.87796 0.00001 0.00000 0.00174 0.00232 1.88028 A37 0.73450 0.00014 0.00000 0.00144 0.00186 0.73637 A38 1.28687 -0.00009 0.00000 -0.02649 -0.02671 1.26016 A39 0.69335 -0.00001 0.00000 -0.03291 -0.03281 0.66054 A40 0.70190 -0.00003 0.00000 -0.02752 -0.02645 0.67545 D1 2.02209 -0.00002 0.00000 0.02356 0.02320 2.04529 D2 0.62336 -0.00009 0.00000 -0.00746 -0.00859 0.61477 D3 -1.11579 0.00007 0.00000 0.01722 0.01711 -1.09868 D4 -2.14774 -0.00005 0.00000 0.03317 0.03312 -2.11462 D5 2.73672 -0.00012 0.00000 0.00215 0.00133 2.73804 D6 0.99756 0.00004 0.00000 0.02683 0.02703 1.02460 D7 -0.10657 -0.00002 0.00000 0.02962 0.02919 -0.07739 D8 -1.50531 -0.00008 0.00000 -0.00141 -0.00260 -1.50791 D9 3.03872 0.00008 0.00000 0.02327 0.02310 3.06183 D10 -2.11191 -0.00003 0.00000 -0.08017 -0.07912 -2.19104 D11 2.04850 -0.00003 0.00000 -0.08665 -0.08545 1.96305 D12 -0.00826 -0.00002 0.00000 -0.09044 -0.09023 -0.09849 D13 2.05300 0.00000 0.00000 -0.09061 -0.09042 1.96258 D14 -0.06977 0.00000 0.00000 -0.09710 -0.09675 -0.16652 D15 -2.12653 0.00001 0.00000 -0.10089 -0.10153 -2.22806 D16 0.01786 -0.00005 0.00000 -0.08908 -0.08787 -0.07001 D17 -2.10491 -0.00005 0.00000 -0.09556 -0.09420 -2.19911 D18 2.12151 -0.00004 0.00000 -0.09935 -0.09898 2.02254 D19 2.64571 -0.00006 0.00000 -0.01922 -0.02074 2.62497 D20 0.48580 0.00000 0.00000 -0.01875 -0.02093 0.46487 D21 -1.57021 -0.00003 0.00000 -0.01943 -0.02063 -1.59084 D22 -0.54910 -0.00007 0.00000 0.02949 0.03018 -0.51892 D23 -3.14006 0.00012 0.00000 -0.00570 -0.00513 3.13800 D24 0.00772 -0.00001 0.00000 -0.00646 -0.00633 0.00138 D25 0.10546 -0.00003 0.00000 0.00477 0.00501 0.11046 D26 -2.48550 0.00016 0.00000 -0.03041 -0.03030 -2.51581 D27 0.66227 0.00004 0.00000 -0.03118 -0.03150 0.63077 D28 2.58865 -0.00017 0.00000 0.03608 0.03647 2.62513 D29 -0.00230 0.00002 0.00000 0.00089 0.00116 -0.00114 D30 -3.13771 -0.00010 0.00000 0.00012 -0.00004 -3.13775 D31 -0.27708 -0.00014 0.00000 -0.04682 -0.04787 -0.32495 D32 -1.30468 -0.00003 0.00000 -0.07984 -0.08121 -1.38589 D33 2.28119 -0.00004 0.00000 -0.03727 -0.03758 2.24361 D34 -2.34701 -0.00008 0.00000 -0.00508 -0.00549 -2.35250 D35 2.90858 0.00003 0.00000 -0.03810 -0.03882 2.86975 D36 0.21126 0.00002 0.00000 0.00448 0.00481 0.21607 D37 1.42964 -0.00005 0.00000 -0.03707 -0.03732 1.39233 D38 0.40204 0.00006 0.00000 -0.07009 -0.07065 0.33139 D39 -2.29527 0.00005 0.00000 -0.02751 -0.02702 -2.32229 D40 0.95071 -0.00003 0.00000 -0.04562 -0.04576 0.90495 D41 -2.18739 0.00006 0.00000 -0.05157 -0.05151 -2.23890 D42 0.27545 -0.00003 0.00000 -0.01049 -0.01053 0.26492 D43 -1.71918 0.00005 0.00000 -0.05621 -0.05510 -1.77427 D44 0.27430 0.00006 0.00000 0.01461 0.01497 0.28927 D45 3.09824 0.00006 0.00000 -0.00139 -0.00116 3.09709 D46 -0.28961 0.00005 0.00000 -0.11882 -0.11864 -0.40825 D47 1.70386 0.00005 0.00000 -0.04800 -0.04857 1.65529 D48 -1.75538 0.00006 0.00000 -0.06400 -0.06470 -1.82008 D49 1.89974 0.00008 0.00000 -0.08517 -0.08449 1.81526 D50 -2.38997 0.00008 0.00000 -0.01435 -0.01442 -2.40439 D51 0.43398 0.00009 0.00000 -0.03035 -0.03055 0.40343 D52 0.61110 0.00014 0.00000 -0.05466 -0.05337 0.55773 D53 1.26279 0.00006 0.00000 -0.05891 -0.05864 1.20416 D54 -1.84738 -0.00003 0.00000 -0.06627 -0.06579 -1.91317 D55 -0.68109 0.00017 0.00000 0.01563 0.01628 -0.66481 D56 -0.02940 0.00010 0.00000 0.01138 0.01102 -0.01838 D57 -3.13957 0.00000 0.00000 0.00402 0.00386 -3.13571 D58 2.46542 0.00010 0.00000 0.01200 0.01280 2.47822 D59 3.11711 0.00003 0.00000 0.00775 0.00753 3.12464 D60 0.00694 -0.00007 0.00000 0.00039 0.00038 0.00732 D61 0.60112 0.00007 0.00000 -0.01800 -0.01990 0.58122 D62 2.72876 0.00010 0.00000 -0.01288 -0.01410 2.71466 D63 -1.50103 0.00005 0.00000 -0.01074 -0.01206 -1.51309 D64 -2.01906 -0.00003 0.00000 0.02274 0.02231 -1.99675 D65 0.10858 0.00000 0.00000 0.02786 0.02811 0.13670 D66 2.16197 -0.00004 0.00000 0.03000 0.03015 2.19213 D67 1.09244 0.00006 0.00000 0.02980 0.02918 1.12161 D68 -3.06311 0.00009 0.00000 0.03492 0.03498 -3.02813 D69 -1.00972 0.00005 0.00000 0.03706 0.03702 -0.97270 D70 0.17248 0.00003 0.00000 -0.00528 -0.00512 0.16736 D71 3.00561 0.00015 0.00000 -0.01319 -0.01302 2.99259 D72 -0.10747 0.00006 0.00000 -0.02021 -0.01975 -0.12722 D73 0.49327 -0.00002 0.00000 -0.01394 -0.01534 0.47794 D74 -1.64596 -0.00011 0.00000 -0.01418 -0.01598 -1.66195 D75 2.56606 -0.00004 0.00000 -0.01163 -0.01258 2.55347 D76 -2.11096 0.00002 0.00000 -0.03019 -0.02986 -2.14081 D77 -1.51707 -0.00004 0.00000 -0.10072 -0.10220 -1.61927 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.137843 0.001800 NO RMS Displacement 0.036871 0.001200 NO Predicted change in Energy= 1.205718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519086 0.471775 -0.594289 2 6 0 1.896382 0.495034 0.024600 3 6 0 2.761721 -0.493428 -0.056635 4 6 0 -2.860686 -0.475226 -0.038763 5 6 0 -1.599005 -0.584488 0.319003 6 6 0 -0.629102 0.562719 0.471684 7 1 0 0.419137 1.296732 -1.291963 8 1 0 2.160485 1.392019 0.558810 9 1 0 -1.180430 -1.559042 0.507282 10 1 0 -1.155597 1.505440 0.377945 11 1 0 -0.194064 0.524606 1.464551 12 1 0 0.403342 -0.441028 -1.167341 13 1 0 3.734288 -0.439397 0.394125 14 1 0 2.531955 -1.400682 -0.584741 15 1 0 -3.312128 0.479116 -0.240240 16 1 0 -3.495385 -1.334149 -0.144026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510136 0.000000 3 C 2.500021 1.316232 0.000000 4 C 3.553628 4.855421 5.622465 0.000000 5 C 2.536947 3.670119 4.377822 1.315969 0.000000 6 C 1.569364 2.565645 3.590577 2.513534 1.510003 7 H 1.085031 2.135021 3.196625 3.932885 3.194855 8 H 2.206962 1.076900 2.072479 5.390348 4.254157 9 H 2.868105 3.730815 4.122389 2.072700 1.077223 10 H 2.195055 3.234246 4.419244 2.646510 2.137261 11 H 2.179494 2.538562 3.476646 3.220325 2.125142 12 H 1.083972 2.127464 2.607367 3.453800 2.497838 13 H 3.484928 2.094661 1.073308 6.609263 5.335795 14 H 2.749151 2.090212 1.074615 5.498649 4.306711 15 H 3.847545 5.215263 6.153958 1.074785 2.092558 16 H 4.424937 5.696095 6.313939 1.073160 2.091087 6 7 8 9 10 6 C 0.000000 7 H 2.178997 0.000000 8 H 2.911550 2.542977 0.000000 9 H 2.192510 3.735150 4.457929 0.000000 10 H 1.083839 2.304764 3.322947 3.067311 0.000000 11 H 1.084664 2.927552 2.667709 2.496172 1.751369 12 H 2.181708 1.742295 3.070377 2.561767 2.933759 13 H 4.477658 4.104542 2.420343 5.041910 5.262473 14 H 3.868237 3.498601 3.040539 3.872905 4.792739 15 H 2.777131 3.961938 5.605476 3.042535 2.467006 16 H 3.491817 4.854151 6.317819 2.415325 3.716226 11 12 13 14 15 11 H 0.000000 12 H 2.866391 0.000000 13 H 4.184144 3.678774 0.000000 14 H 3.916313 2.406523 1.824240 0.000000 15 H 3.553971 3.938388 7.134288 6.148628 0.000000 16 H 4.115970 4.128548 7.304680 6.043797 1.825040 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563858 0.410846 -0.606159 2 6 0 1.915735 0.365154 0.065296 3 6 0 2.710923 -0.683703 0.058807 4 6 0 -2.892807 -0.273688 -0.146646 5 6 0 -1.656047 -0.454775 0.264945 6 6 0 -0.613198 0.627742 0.408926 7 1 0 0.548484 1.209612 -1.340346 8 1 0 2.223272 1.263993 0.572469 9 1 0 -1.315067 -1.446965 0.509281 10 1 0 -1.067478 1.599828 0.256004 11 1 0 -0.218616 0.602705 1.418963 12 1 0 0.404501 -0.515767 -1.145593 13 1 0 3.667713 -0.677889 0.545129 14 1 0 2.436658 -1.594897 -0.440493 15 1 0 -3.267504 0.700070 -0.404635 16 1 0 -3.582746 -1.090146 -0.241789 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3314247 1.4879363 1.4195504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7085146608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.015374 -0.000379 0.000129 Ang= 1.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722439. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686866081 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000310890 -0.000859656 -0.000484907 2 6 -0.000046433 0.000534410 -0.000872983 3 6 0.000069847 -0.000265100 -0.000016273 4 6 0.000239117 0.001200701 0.000296962 5 6 0.000089383 -0.000678597 -0.000069692 6 6 -0.000447412 -0.000435227 -0.000245911 7 1 -0.000038726 0.000174320 0.000206095 8 1 -0.000630977 0.000035850 0.000287481 9 1 -0.000208749 0.000063866 0.000096079 10 1 0.000428376 -0.000287764 0.000118771 11 1 0.000107016 0.000224111 0.000086072 12 1 0.000146942 0.000380290 0.000189184 13 1 -0.000234366 0.000212915 0.000438046 14 1 0.000284692 -0.000113277 -0.000104452 15 1 -0.000043080 -0.000078531 0.000131553 16 1 -0.000026520 -0.000108311 -0.000056025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200701 RMS 0.000362548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352713 RMS 0.000121580 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00039 0.00098 0.00984 0.01282 0.01490 Eigenvalues --- 0.01658 0.01713 0.01973 0.02305 0.02381 Eigenvalues --- 0.02575 0.03028 0.03787 0.04304 0.05046 Eigenvalues --- 0.05847 0.06119 0.06641 0.07287 0.07788 Eigenvalues --- 0.08016 0.09378 0.11387 0.12764 0.14291 Eigenvalues --- 0.15055 0.15364 0.15768 0.24305 0.25238 Eigenvalues --- 0.29214 0.30655 0.31928 0.32959 0.33712 Eigenvalues --- 0.33741 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40835 0.559661000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R18 D46 D77 D15 D18 1 0.26122 -0.25833 -0.22783 -0.20975 -0.20633 D14 D17 D13 D12 D16 1 -0.20492 -0.20150 -0.19343 -0.19242 -0.19000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01807 0.00305 0.00015 -0.00039 2 R2 -0.23036 -0.00379 0.00004 0.00098 3 R3 -0.00168 -0.00014 -0.00014 0.00984 4 R4 -0.04186 0.00100 0.00016 0.01282 5 R5 -0.02040 0.00092 0.00019 0.01490 6 R6 -0.12701 0.14795 -0.00009 0.01658 7 R7 -0.01459 -0.00041 -0.00007 0.01713 8 R8 -0.05265 0.18978 0.00018 0.01973 9 R9 -0.00243 -0.00023 0.00005 0.02305 10 R10 -0.00232 0.00028 0.00014 0.02381 11 R11 0.02043 -0.00077 -0.00018 0.02575 12 R12 -0.00232 0.00024 -0.00018 0.03028 13 R13 -0.00243 -0.00017 0.00026 0.03787 14 R14 -0.03525 0.00033 0.00031 0.04304 15 R15 -0.02399 0.00091 0.00038 0.05046 16 R16 -0.05132 0.00026 -0.00015 0.05847 17 R17 -0.00167 -0.00012 0.00008 0.06119 18 R18 -0.24984 0.26122 -0.00050 0.06641 19 R19 -0.34718 0.10797 0.00012 0.07287 20 A1 0.06210 0.01042 0.00014 0.07788 21 A2 -0.01108 0.00729 -0.00027 0.08016 22 A3 -0.02510 -0.01358 -0.00002 0.09378 23 A4 -0.05740 0.00150 0.00047 0.11387 24 A5 0.00137 -0.00503 0.00045 0.12764 25 A6 0.02873 -0.00122 0.00014 0.14291 26 A7 0.04630 -0.02123 -0.00036 0.15055 27 A8 0.00286 -0.06856 0.00014 0.15364 28 A9 -0.03793 0.01778 -0.00004 0.15768 29 A10 0.04178 0.05004 -0.00010 0.24305 30 A11 -0.00841 0.00344 0.00050 0.25238 31 A12 -0.02847 -0.01330 -0.00022 0.29214 32 A13 -0.02418 -0.04833 0.00004 0.30655 33 A14 0.01203 0.01162 0.00010 0.31928 34 A15 -0.02068 -0.00808 -0.00009 0.32959 35 A16 -0.02346 0.05007 -0.00007 0.33712 36 A17 0.00004 0.01105 0.00009 0.33741 37 A18 0.00881 -0.00353 -0.00011 0.34986 38 A19 0.01708 0.05276 0.00002 0.34989 39 A20 -0.00514 -0.05909 -0.00008 0.35180 40 A21 -0.02211 0.04564 0.00008 0.35186 41 A22 -0.00087 0.00323 0.00009 0.40835 42 A23 -0.01592 -0.00317 0.00033 0.55966 43 A24 0.01681 -0.00006 0.000001000.00000 44 A25 0.01399 -0.06946 0.000001000.00000 45 A26 -0.00420 -0.05375 0.000001000.00000 46 A27 -0.01803 0.06901 0.000001000.00000 47 A28 0.00370 0.02076 0.000001000.00000 48 A29 0.01098 -0.00714 0.000001000.00000 49 A30 -0.01473 -0.01345 0.000001000.00000 50 A31 0.07137 -0.00754 0.000001000.00000 51 A32 -0.02490 0.00581 0.000001000.00000 52 A33 -0.05583 -0.00184 0.000001000.00000 53 A34 -0.02971 0.00998 0.000001000.00000 54 A35 0.04336 -0.00848 0.000001000.00000 55 A36 -0.00591 0.00206 0.000001000.00000 56 A37 0.04530 0.01409 0.000001000.00000 57 A38 0.03104 -0.06431 0.000001000.00000 58 A39 0.04107 -0.06645 0.000001000.00000 59 A40 0.01798 -0.05686 0.000001000.00000 60 D1 0.04710 0.04925 0.000001000.00000 61 D2 0.03557 -0.02673 0.000001000.00000 62 D3 0.03116 0.04332 0.000001000.00000 63 D4 0.00787 0.06344 0.000001000.00000 64 D5 -0.00366 -0.01254 0.000001000.00000 65 D6 -0.00807 0.05751 0.000001000.00000 66 D7 0.02178 0.05832 0.000001000.00000 67 D8 0.01025 -0.01766 0.000001000.00000 68 D9 0.00584 0.05239 0.000001000.00000 69 D10 0.10661 -0.17610 0.000001000.00000 70 D11 0.11302 -0.18760 0.000001000.00000 71 D12 0.16861 -0.19242 0.000001000.00000 72 D13 0.12003 -0.19343 0.000001000.00000 73 D14 0.12644 -0.20492 0.000001000.00000 74 D15 0.18204 -0.20975 0.000001000.00000 75 D16 0.11709 -0.19000 0.000001000.00000 76 D17 0.12349 -0.20150 0.000001000.00000 77 D18 0.17909 -0.20633 0.000001000.00000 78 D19 0.11892 -0.04778 0.000001000.00000 79 D20 0.05721 -0.04861 0.000001000.00000 80 D21 0.10845 -0.04706 0.000001000.00000 81 D22 -0.00296 0.07035 0.000001000.00000 82 D23 0.03035 -0.00325 0.000001000.00000 83 D24 -0.01109 -0.00661 0.000001000.00000 84 D25 0.01514 0.01718 0.000001000.00000 85 D26 0.04845 -0.05642 0.000001000.00000 86 D27 0.00701 -0.05978 0.000001000.00000 87 D28 0.01354 0.07647 0.000001000.00000 88 D29 0.04686 0.00287 0.000001000.00000 89 D30 0.00541 -0.00049 0.000001000.00000 90 D31 0.14995 -0.08712 0.000001000.00000 91 D32 0.18664 -0.18959 0.000001000.00000 92 D33 0.16545 -0.07412 0.000001000.00000 93 D34 0.12736 0.00994 0.000001000.00000 94 D35 0.16405 -0.09253 0.000001000.00000 95 D36 0.14286 0.02293 0.000001000.00000 96 D37 0.12260 -0.05227 0.000001000.00000 97 D38 0.15929 -0.15474 0.000001000.00000 98 D39 0.13810 -0.03927 0.000001000.00000 99 D40 0.01834 -0.09723 0.000001000.00000 100 D41 0.00326 -0.10292 0.000001000.00000 101 D42 0.02585 -0.02077 0.000001000.00000 102 D43 0.16501 -0.10913 0.000001000.00000 103 D44 0.15839 0.04566 0.000001000.00000 104 D45 0.12494 -0.00455 0.000001000.00000 105 D46 0.17208 -0.25833 0.000001000.00000 106 D47 0.16545 -0.10354 0.000001000.00000 107 D48 0.13200 -0.15375 0.000001000.00000 108 D49 0.16430 -0.17243 0.000001000.00000 109 D50 0.15767 -0.01764 0.000001000.00000 110 D51 0.12422 -0.06784 0.000001000.00000 111 D52 0.02947 -0.12895 0.000001000.00000 112 D53 0.01131 -0.13424 0.000001000.00000 113 D54 0.01408 -0.14322 0.000001000.00000 114 D55 0.01455 0.01861 0.000001000.00000 115 D56 -0.00361 0.01332 0.000001000.00000 116 D57 -0.00084 0.00434 0.000001000.00000 117 D58 -0.00520 0.01352 0.000001000.00000 118 D59 -0.02335 0.00823 0.000001000.00000 119 D60 -0.02058 -0.00075 0.000001000.00000 120 D61 0.04478 -0.04686 0.000001000.00000 121 D62 0.04085 -0.03779 0.000001000.00000 122 D63 0.04209 -0.03453 0.000001000.00000 123 D64 0.01810 0.07504 0.000001000.00000 124 D65 0.01418 0.08411 0.000001000.00000 125 D66 0.01541 0.08737 0.000001000.00000 126 D67 0.01575 0.08368 0.000001000.00000 127 D68 0.01183 0.09275 0.000001000.00000 128 D69 0.01306 0.09601 0.000001000.00000 129 D70 0.02626 -0.00689 0.000001000.00000 130 D71 0.04004 -0.03850 0.000001000.00000 131 D72 0.04232 -0.04701 0.000001000.00000 132 D73 0.04070 -0.04046 0.000001000.00000 133 D74 -0.01251 -0.04153 0.000001000.00000 134 D75 -0.04453 -0.03814 0.000001000.00000 135 D76 0.14465 -0.04453 0.000001000.00000 136 D77 0.16708 -0.22783 0.000001000.00000 RFO step: Lambda0=4.954766361D-05 Lambda=-3.25761835D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02717063 RMS(Int)= 0.00065947 Iteration 2 RMS(Cart)= 0.00036848 RMS(Int)= 0.00040275 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00040275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85374 -0.00033 0.00000 -0.00282 -0.00195 2.85179 R2 2.96567 0.00012 0.00000 0.00174 0.00095 2.96662 R3 2.05041 0.00000 0.00000 0.00009 0.00009 2.05050 R4 2.04841 -0.00019 0.00000 -0.00155 -0.00069 2.04772 R5 2.48732 0.00028 0.00000 0.00017 -0.00013 2.48719 R6 6.93552 -0.00012 0.00000 -0.05190 -0.05188 6.88364 R7 2.03505 0.00013 0.00000 0.00040 0.00043 2.03548 R8 10.62492 0.00001 0.00000 -0.06958 -0.07003 10.55489 R9 2.02826 -0.00002 0.00000 0.00006 0.00006 2.02832 R10 2.03073 0.00009 0.00000 0.00013 0.00013 2.03085 R11 2.48682 -0.00017 0.00000 0.00010 0.00049 2.48732 R12 2.03105 -0.00008 0.00000 -0.00032 -0.00032 2.03073 R13 2.02798 0.00011 0.00000 0.00040 0.00040 2.02838 R14 2.85349 -0.00010 0.00000 -0.00129 -0.00027 2.85322 R15 2.03566 -0.00006 0.00000 -0.00071 -0.00069 2.03497 R16 2.04816 -0.00028 0.00000 -0.00127 -0.00043 2.04773 R17 2.04972 0.00011 0.00000 0.00036 0.00036 2.05008 R18 8.42426 -0.00015 0.00000 -0.09198 -0.09202 8.33225 R19 5.54400 -0.00019 0.00000 -0.03702 -0.03737 5.50663 A1 1.96927 -0.00006 0.00000 -0.00683 -0.00652 1.96274 A2 1.91327 0.00001 0.00000 -0.00307 -0.00282 1.91045 A3 1.90394 0.00000 0.00000 0.00674 0.00671 1.91065 A4 1.90212 -0.00007 0.00000 -0.00177 -0.00202 1.90010 A5 1.90685 0.00009 0.00000 0.00332 0.00321 1.91006 A6 1.86553 0.00003 0.00000 0.00210 0.00185 1.86738 A7 2.16850 0.00002 0.00000 0.00747 0.00800 2.17650 A8 0.57302 0.00006 0.00000 0.02447 0.02454 0.59756 A9 2.02617 -0.00020 0.00000 -0.00647 -0.00655 2.01962 A10 1.99347 0.00007 0.00000 -0.01630 -0.01623 1.97724 A11 2.08851 0.00017 0.00000 -0.00098 -0.00146 2.08705 A12 2.02503 -0.00032 0.00000 -0.00105 -0.00119 2.02384 A13 0.84990 -0.00010 0.00000 0.01518 0.01507 0.86497 A14 2.13176 -0.00009 0.00000 -0.00453 -0.00353 2.12823 A15 2.12208 0.00018 0.00000 0.00357 0.00312 2.12520 A16 2.70131 -0.00032 0.00000 -0.02242 -0.02251 2.67880 A17 1.35972 0.00031 0.00000 -0.00004 -0.00004 1.35967 A18 2.02933 -0.00009 0.00000 0.00096 0.00042 2.02975 A19 0.29036 0.00003 0.00000 -0.01245 -0.01193 0.27843 A20 2.00678 0.00004 0.00000 0.01706 0.01683 2.02361 A21 2.20002 -0.00003 0.00000 -0.01381 -0.01366 2.18636 A22 2.12632 0.00008 0.00000 -0.00005 0.00023 2.12655 A23 2.12615 -0.00007 0.00000 0.00020 -0.00009 2.12606 A24 2.03071 -0.00001 0.00000 -0.00016 -0.00014 2.03057 A25 2.61969 -0.00007 0.00000 0.01705 0.01655 2.63624 A26 0.59688 -0.00010 0.00000 0.01584 0.01615 0.61303 A27 1.48073 0.00016 0.00000 -0.01839 -0.01818 1.46255 A28 2.18981 0.00002 0.00000 -0.00757 -0.00821 2.18160 A29 2.08883 -0.00009 0.00000 0.00285 0.00323 2.09205 A30 2.00432 0.00006 0.00000 0.00467 0.00493 2.00925 A31 1.93610 0.00013 0.00000 0.00425 0.00444 1.94054 A32 1.92523 -0.00003 0.00000 -0.00337 -0.00301 1.92222 A33 1.90316 -0.00002 0.00000 0.00009 -0.00007 1.90309 A34 1.91777 -0.00007 0.00000 -0.00323 -0.00358 1.91419 A35 1.90020 0.00004 0.00000 0.00488 0.00451 1.90471 A36 1.88028 -0.00006 0.00000 -0.00268 -0.00239 1.87789 A37 0.73637 0.00026 0.00000 0.00242 0.00268 0.73905 A38 1.26016 -0.00020 0.00000 0.01836 0.01826 1.27843 A39 0.66054 0.00007 0.00000 0.02341 0.02347 0.68401 A40 0.67545 -0.00004 0.00000 0.01771 0.01826 0.69371 D1 2.04529 0.00001 0.00000 -0.01800 -0.01818 2.02711 D2 0.61477 -0.00015 0.00000 0.00574 0.00514 0.61991 D3 -1.09868 0.00013 0.00000 -0.00865 -0.00867 -1.10735 D4 -2.11462 -0.00011 0.00000 -0.02709 -0.02712 -2.14174 D5 2.73804 -0.00027 0.00000 -0.00336 -0.00380 2.73425 D6 1.02460 0.00002 0.00000 -0.01774 -0.01761 1.00698 D7 -0.07739 -0.00007 0.00000 -0.02245 -0.02264 -0.10003 D8 -1.50791 -0.00022 0.00000 0.00129 0.00068 -1.50723 D9 3.06183 0.00006 0.00000 -0.01310 -0.01314 3.04869 D10 -2.19104 -0.00007 0.00000 0.05690 0.05741 -2.13363 D11 1.96305 -0.00005 0.00000 0.06042 0.06100 2.02405 D12 -0.09849 0.00005 0.00000 0.06562 0.06572 -0.03277 D13 1.96258 0.00000 0.00000 0.06664 0.06672 2.02930 D14 -0.16652 0.00003 0.00000 0.07016 0.07032 -0.09619 D15 -2.22806 0.00012 0.00000 0.07536 0.07504 -2.15302 D16 -0.07001 -0.00005 0.00000 0.06327 0.06385 -0.00616 D17 -2.19911 -0.00002 0.00000 0.06679 0.06745 -2.13166 D18 2.02254 0.00007 0.00000 0.07199 0.07217 2.09470 D19 2.62497 -0.00005 0.00000 0.01497 0.01419 2.63916 D20 0.46487 -0.00003 0.00000 0.01691 0.01582 0.48069 D21 -1.59084 -0.00002 0.00000 0.01610 0.01548 -1.57536 D22 -0.51892 -0.00010 0.00000 -0.02362 -0.02322 -0.54214 D23 3.13800 0.00024 0.00000 0.00800 0.00835 -3.13684 D24 0.00138 0.00007 0.00000 0.00819 0.00828 0.00967 D25 0.11046 0.00001 0.00000 -0.00379 -0.00365 0.10681 D26 -2.51581 0.00035 0.00000 0.02783 0.02791 -2.48789 D27 0.63077 0.00017 0.00000 0.02802 0.02785 0.65862 D28 2.62513 -0.00023 0.00000 -0.03328 -0.03306 2.59207 D29 -0.00114 0.00011 0.00000 -0.00166 -0.00149 -0.00263 D30 -3.13775 -0.00006 0.00000 -0.00147 -0.00156 -3.13931 D31 -0.32495 -0.00016 0.00000 0.03436 0.03378 -0.29117 D32 -1.38589 -0.00015 0.00000 0.06028 0.05952 -1.32637 D33 2.24361 -0.00012 0.00000 0.03026 0.03008 2.27369 D34 -2.35250 -0.00008 0.00000 0.00226 0.00210 -2.35040 D35 2.86975 -0.00007 0.00000 0.02819 0.02783 2.89758 D36 0.21607 -0.00004 0.00000 -0.00183 -0.00161 0.21446 D37 1.39233 -0.00003 0.00000 0.03035 0.03021 1.42254 D38 0.33139 -0.00002 0.00000 0.05627 0.05595 0.38734 D39 -2.32229 0.00001 0.00000 0.02625 0.02651 -2.29578 D40 0.90495 -0.00009 0.00000 0.03466 0.03458 0.93953 D41 -2.23890 0.00003 0.00000 0.04357 0.04358 -2.19533 D42 0.26492 -0.00007 0.00000 0.00835 0.00827 0.27319 D43 -1.77427 -0.00014 0.00000 0.03547 0.03608 -1.73819 D44 0.28927 -0.00003 0.00000 -0.00945 -0.00920 0.28007 D45 3.09709 -0.00002 0.00000 0.00215 0.00230 3.09939 D46 -0.40825 -0.00018 0.00000 0.08891 0.08894 -0.31932 D47 1.65529 -0.00007 0.00000 0.04399 0.04365 1.69894 D48 -1.82008 -0.00006 0.00000 0.05560 0.05516 -1.76492 D49 1.81526 -0.00008 0.00000 0.06110 0.06144 1.87670 D50 -2.40439 0.00002 0.00000 0.01617 0.01616 -2.38823 D51 0.40343 0.00003 0.00000 0.02778 0.02766 0.43110 D52 0.55773 -0.00006 0.00000 0.03609 0.03675 0.59448 D53 1.20416 -0.00016 0.00000 0.03868 0.03882 1.24297 D54 -1.91317 -0.00014 0.00000 0.04110 0.04134 -1.87183 D55 -0.66481 0.00001 0.00000 -0.00837 -0.00805 -0.67286 D56 -0.01838 -0.00009 0.00000 -0.00579 -0.00598 -0.02437 D57 -3.13571 -0.00007 0.00000 -0.00337 -0.00346 -3.13917 D58 2.47822 0.00005 0.00000 -0.00647 -0.00603 2.47219 D59 3.12464 -0.00005 0.00000 -0.00388 -0.00397 3.12068 D60 0.00732 -0.00003 0.00000 -0.00146 -0.00145 0.00587 D61 0.58122 0.00001 0.00000 0.01754 0.01656 0.59778 D62 2.71466 0.00001 0.00000 0.01392 0.01329 2.72795 D63 -1.51309 -0.00007 0.00000 0.01169 0.01097 -1.50212 D64 -1.99675 0.00009 0.00000 -0.01377 -0.01395 -2.01070 D65 0.13670 0.00009 0.00000 -0.01738 -0.01722 0.11947 D66 2.19213 0.00001 0.00000 -0.01962 -0.01954 2.17259 D67 1.12161 0.00007 0.00000 -0.01609 -0.01637 1.10524 D68 -3.02813 0.00007 0.00000 -0.01971 -0.01965 -3.04778 D69 -0.97270 -0.00001 0.00000 -0.02194 -0.02196 -0.99466 D70 0.16736 0.00005 0.00000 0.00511 0.00519 0.17255 D71 2.99259 0.00005 0.00000 0.01221 0.01223 3.00482 D72 -0.12722 0.00007 0.00000 0.01454 0.01469 -0.11254 D73 0.47794 -0.00010 0.00000 0.01200 0.01126 0.48920 D74 -1.66195 -0.00019 0.00000 0.01107 0.01007 -1.65187 D75 2.55347 -0.00017 0.00000 0.00857 0.00805 2.56153 D76 -2.14081 -0.00006 0.00000 0.02847 0.02856 -2.11225 D77 -1.61927 -0.00010 0.00000 0.07508 0.07426 -1.54502 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.099676 0.001800 NO RMS Displacement 0.027176 0.001200 NO Predicted change in Energy= 1.033252D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521174 0.498919 -0.608661 2 6 0 1.890268 0.483269 0.025947 3 6 0 2.739657 -0.519307 -0.049302 4 6 0 -2.845644 -0.496907 -0.023061 5 6 0 -1.578818 -0.587478 0.322500 6 6 0 -0.631451 0.580803 0.453991 7 1 0 0.442595 1.349479 -1.277818 8 1 0 2.159493 1.367905 0.578344 9 1 0 -1.142304 -1.553571 0.511572 10 1 0 -1.178811 1.509013 0.339825 11 1 0 -0.197219 0.576305 1.448140 12 1 0 0.392603 -0.391805 -1.212222 13 1 0 3.702472 -0.484519 0.423814 14 1 0 2.508291 -1.417255 -0.592532 15 1 0 -3.312926 0.450285 -0.221239 16 1 0 -3.469380 -1.365136 -0.119298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509103 0.000000 3 C 2.504263 1.316162 0.000000 4 C 3.559503 4.836529 5.585408 0.000000 5 C 2.541119 3.642664 4.334987 1.316231 0.000000 6 C 1.569866 2.559649 3.581608 2.508324 1.509860 7 H 1.085079 2.132106 3.205948 3.974427 3.224737 8 H 2.201865 1.077129 2.071738 5.374998 4.226577 9 H 2.869634 3.685247 4.056342 2.074545 1.076860 10 H 2.193141 3.251141 4.429435 2.633198 2.134380 11 H 2.180025 2.527626 3.473895 3.214089 2.128444 12 H 1.083607 2.131154 2.622462 3.451288 2.506025 13 H 3.486232 2.092605 1.073341 6.563358 5.283265 14 H 2.760546 2.092000 1.074682 5.462230 4.269693 15 H 3.853931 5.209167 6.132164 1.074616 2.092782 16 H 4.431558 5.671290 6.266776 1.073374 2.091450 6 7 8 9 10 6 C 0.000000 7 H 2.177980 0.000000 8 H 2.902475 2.528520 0.000000 9 H 2.195414 3.760521 4.409235 0.000000 10 H 1.083610 2.295904 3.349788 3.067613 0.000000 11 H 1.084855 2.904824 2.633870 2.511318 1.749808 12 H 2.184243 1.743236 3.069953 2.584010 2.913983 13 H 4.463038 4.109245 2.415810 4.962099 5.273343 14 H 3.865932 3.520161 3.041337 3.816343 4.798652 15 H 2.768263 4.003604 5.606133 3.043690 2.447477 16 H 3.488436 4.900495 6.296065 2.418427 3.703813 11 12 13 14 15 11 H 0.000000 12 H 2.891825 0.000000 13 H 4.169195 3.693297 0.000000 14 H 3.931719 2.431399 1.824561 0.000000 15 H 3.536995 3.927099 7.106741 6.124715 0.000000 16 H 4.114984 4.129984 7.246097 5.996601 1.825000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568351 0.456593 -0.607870 2 6 0 1.907881 0.354629 0.079627 3 6 0 2.686444 -0.706153 0.050187 4 6 0 -2.880249 -0.291233 -0.140998 5 6 0 -1.637009 -0.465198 0.254670 6 6 0 -0.615017 0.635567 0.408047 7 1 0 0.575556 1.300162 -1.290319 8 1 0 2.217905 1.226582 0.630797 9 1 0 -1.277422 -1.456529 0.472816 10 1 0 -1.090611 1.598050 0.260915 11 1 0 -0.220164 0.615905 1.418302 12 1 0 0.400035 -0.432096 -1.204617 13 1 0 3.630691 -0.731771 0.559894 14 1 0 2.412867 -1.593901 -0.490183 15 1 0 -3.271498 0.683266 -0.369200 16 1 0 -3.559760 -1.114903 -0.250379 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0012128 1.5057891 1.4305504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8859923588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.012494 0.000254 -0.000053 Ang= -1.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686859263 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162742 -0.000296274 -0.000436162 2 6 0.000160735 0.000324073 -0.000097313 3 6 0.000024540 -0.000179897 -0.000248053 4 6 0.000207719 0.000084966 0.000597432 5 6 -0.000019470 0.000246078 -0.000484905 6 6 -0.000351864 -0.000119027 -0.000109991 7 1 0.000039869 0.000004869 0.000031463 8 1 -0.000365663 -0.000057445 0.000181299 9 1 -0.000124396 -0.000029167 0.000103552 10 1 0.000181471 -0.000184965 0.000115611 11 1 -0.000033878 -0.000030926 -0.000001854 12 1 0.000156360 0.000192675 0.000196563 13 1 -0.000130560 0.000033493 0.000247258 14 1 0.000082803 0.000014690 -0.000063519 15 1 0.000037072 -0.000019886 -0.000106856 16 1 -0.000027478 0.000016742 0.000075475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597432 RMS 0.000198192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285431 RMS 0.000074519 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00040 0.00146 0.00973 0.01118 0.01471 Eigenvalues --- 0.01618 0.01704 0.01986 0.02313 0.02366 Eigenvalues --- 0.02591 0.03077 0.03769 0.04373 0.04941 Eigenvalues --- 0.05797 0.06054 0.06582 0.07171 0.07808 Eigenvalues --- 0.07890 0.09381 0.11132 0.12635 0.14300 Eigenvalues --- 0.14948 0.15370 0.15794 0.24390 0.25151 Eigenvalues --- 0.29122 0.30660 0.31836 0.32838 0.33711 Eigenvalues --- 0.33741 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40856 0.558481000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R18 D46 D77 D15 D18 1 0.26262 -0.26069 -0.21233 -0.20642 -0.20206 D14 D17 D13 D12 D16 1 -0.20180 -0.19745 -0.19293 -0.18916 -0.18857 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01724 0.00128 0.00000 -0.00040 2 R2 -0.22476 -0.00339 0.00001 0.00146 3 R3 -0.00170 0.00009 -0.00009 0.00973 4 R4 -0.03874 0.00061 0.00024 0.01118 5 R5 -0.02124 0.00134 0.00007 0.01471 6 R6 -0.12920 0.14697 -0.00007 0.01618 7 R7 -0.01423 -0.00046 -0.00002 0.01704 8 R8 -0.06227 0.18770 0.00011 0.01986 9 R9 -0.00239 -0.00020 0.00011 0.02313 10 R10 -0.00229 0.00035 0.00007 0.02366 11 R11 0.01914 -0.00020 0.00000 0.02591 12 R12 -0.00229 0.00021 -0.00009 0.03077 13 R13 -0.00239 0.00000 0.00002 0.03769 14 R14 -0.03422 -0.00050 0.00014 0.04373 15 R15 -0.02384 0.00045 -0.00001 0.04941 16 R16 -0.04807 -0.00019 -0.00004 0.05797 17 R17 -0.00169 0.00012 0.00010 0.06054 18 R18 -0.25197 0.26262 -0.00011 0.06582 19 R19 -0.34361 0.10741 0.00010 0.07171 20 A1 0.06242 0.00902 0.00003 0.07808 21 A2 -0.00857 0.00831 0.00021 0.07890 22 A3 -0.02557 -0.01144 -0.00019 0.09381 23 A4 -0.05767 0.00122 0.00037 0.11132 24 A5 0.00017 -0.00622 0.00018 0.12635 25 A6 0.02757 -0.00131 0.00018 0.14300 26 A7 0.04422 -0.01942 -0.00008 0.14948 27 A8 0.00464 -0.06883 0.00001 0.15370 28 A9 -0.03731 0.01593 0.00002 0.15794 29 A10 0.03968 0.05214 -0.00017 0.24390 30 A11 -0.00681 0.00353 -0.00041 0.25151 31 A12 -0.02858 -0.01371 -0.00004 0.29122 32 A13 -0.02300 -0.04996 0.00004 0.30660 33 A14 0.01177 0.00745 -0.00001 0.31836 34 A15 -0.02020 -0.00571 0.00000 0.32838 35 A16 -0.02359 0.05410 0.00000 0.33711 36 A17 -0.00045 0.01189 -0.00002 0.33741 37 A18 0.00859 -0.00173 -0.00001 0.34986 38 A19 0.02106 0.06227 -0.00001 0.34989 39 A20 -0.00651 -0.06346 0.00000 0.35180 40 A21 -0.02130 0.04739 -0.00001 0.35186 41 A22 -0.00102 0.00195 -0.00020 0.40856 42 A23 -0.01599 -0.00230 0.00024 0.55848 43 A24 0.01706 0.00035 0.000001000.00000 44 A25 0.01012 -0.07910 0.000001000.00000 45 A26 0.00005 -0.05382 0.000001000.00000 46 A27 -0.01722 0.07258 0.000001000.00000 47 A28 -0.00101 0.01920 0.000001000.00000 48 A29 0.01239 -0.00662 0.000001000.00000 49 A30 -0.01143 -0.01243 0.000001000.00000 50 A31 0.06947 -0.01053 0.000001000.00000 51 A32 -0.02252 0.00374 0.000001000.00000 52 A33 -0.05698 -0.00087 0.000001000.00000 53 A34 -0.03006 0.01058 0.000001000.00000 54 A35 0.04156 -0.00509 0.000001000.00000 55 A36 -0.00341 0.00243 0.000001000.00000 56 A37 0.04641 0.01713 0.000001000.00000 57 A38 0.03121 -0.06568 0.000001000.00000 58 A39 0.04260 -0.06562 0.000001000.00000 59 A40 0.02292 -0.05725 0.000001000.00000 60 D1 0.04462 0.05170 0.000001000.00000 61 D2 0.03127 -0.01937 0.000001000.00000 62 D3 0.02873 0.04532 0.000001000.00000 63 D4 0.00683 0.06501 0.000001000.00000 64 D5 -0.00652 -0.00605 0.000001000.00000 65 D6 -0.00906 0.05864 0.000001000.00000 66 D7 0.02043 0.06163 0.000001000.00000 67 D8 0.00709 -0.00944 0.000001000.00000 68 D9 0.00454 0.05526 0.000001000.00000 69 D10 0.11219 -0.17567 0.000001000.00000 70 D11 0.11897 -0.18455 0.000001000.00000 71 D12 0.17027 -0.18916 0.000001000.00000 72 D13 0.12224 -0.19293 0.000001000.00000 73 D14 0.12902 -0.20180 0.000001000.00000 74 D15 0.18032 -0.20642 0.000001000.00000 75 D16 0.12174 -0.18857 0.000001000.00000 76 D17 0.12851 -0.19745 0.000001000.00000 77 D18 0.17982 -0.20206 0.000001000.00000 78 D19 0.11354 -0.04009 0.000001000.00000 79 D20 0.05233 -0.03971 0.000001000.00000 80 D21 0.10521 -0.03712 0.000001000.00000 81 D22 -0.00426 0.07230 0.000001000.00000 82 D23 0.02971 -0.00509 0.000001000.00000 83 D24 -0.01142 -0.00657 0.000001000.00000 84 D25 0.01554 0.02150 0.000001000.00000 85 D26 0.04951 -0.05588 0.000001000.00000 86 D27 0.00839 -0.05737 0.000001000.00000 87 D28 0.01209 0.07894 0.000001000.00000 88 D29 0.04607 0.00155 0.000001000.00000 89 D30 0.00494 0.00007 0.000001000.00000 90 D31 0.15286 -0.05639 0.000001000.00000 91 D32 0.18376 -0.17913 0.000001000.00000 92 D33 0.16568 -0.05383 0.000001000.00000 93 D34 0.13151 0.03323 0.000001000.00000 94 D35 0.16242 -0.08951 0.000001000.00000 95 D36 0.14434 0.03578 0.000001000.00000 96 D37 0.12744 -0.02764 0.000001000.00000 97 D38 0.15834 -0.15038 0.000001000.00000 98 D39 0.14027 -0.02509 0.000001000.00000 99 D40 0.01933 -0.09480 0.000001000.00000 100 D41 0.00408 -0.10072 0.000001000.00000 101 D42 0.02522 -0.01805 0.000001000.00000 102 D43 0.16379 -0.10844 0.000001000.00000 103 D44 0.15966 0.05948 0.000001000.00000 104 D45 0.12353 -0.00013 0.000001000.00000 105 D46 0.17148 -0.26069 0.000001000.00000 106 D47 0.16735 -0.09277 0.000001000.00000 107 D48 0.13122 -0.15238 0.000001000.00000 108 D49 0.16429 -0.17354 0.000001000.00000 109 D50 0.16017 -0.00563 0.000001000.00000 110 D51 0.12403 -0.06524 0.000001000.00000 111 D52 0.02474 -0.15190 0.000001000.00000 112 D53 0.01036 -0.14450 0.000001000.00000 113 D54 0.01315 -0.15178 0.000001000.00000 114 D55 0.01032 0.00300 0.000001000.00000 115 D56 -0.00406 0.01040 0.000001000.00000 116 D57 -0.00127 0.00312 0.000001000.00000 117 D58 -0.00748 0.00138 0.000001000.00000 118 D59 -0.02186 0.00878 0.000001000.00000 119 D60 -0.01908 0.00150 0.000001000.00000 120 D61 0.03924 -0.04014 0.000001000.00000 121 D62 0.03652 -0.03521 0.000001000.00000 122 D63 0.03932 -0.02912 0.000001000.00000 123 D64 0.01721 0.09514 0.000001000.00000 124 D65 0.01448 0.10007 0.000001000.00000 125 D66 0.01728 0.10616 0.000001000.00000 126 D67 0.01486 0.10217 0.000001000.00000 127 D68 0.01213 0.10710 0.000001000.00000 128 D69 0.01494 0.11318 0.000001000.00000 129 D70 0.02650 -0.00480 0.000001000.00000 130 D71 0.03637 -0.04801 0.000001000.00000 131 D72 0.03878 -0.05507 0.000001000.00000 132 D73 0.03828 -0.03224 0.000001000.00000 133 D74 -0.01392 -0.02855 0.000001000.00000 134 D75 -0.04505 -0.02974 0.000001000.00000 135 D76 0.14543 -0.02803 0.000001000.00000 136 D77 0.16485 -0.21233 0.000001000.00000 RFO step: Lambda0=9.214306089D-09 Lambda=-1.29740656D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178903 RMS(Int)= 0.00000748 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85179 -0.00014 0.00000 -0.00042 -0.00042 2.85137 R2 2.96662 0.00017 0.00000 0.00063 0.00064 2.96725 R3 2.05050 -0.00002 0.00000 -0.00007 -0.00007 2.05043 R4 2.04772 -0.00017 0.00000 -0.00078 -0.00078 2.04694 R5 2.48719 0.00009 0.00000 0.00017 0.00018 2.48736 R6 6.88364 0.00005 0.00000 0.00122 0.00122 6.88486 R7 2.03548 -0.00001 0.00000 0.00002 0.00002 2.03550 R8 10.55489 -0.00006 0.00000 0.00169 0.00169 10.55658 R9 2.02832 -0.00001 0.00000 -0.00001 -0.00001 2.02831 R10 2.03085 0.00000 0.00000 0.00003 0.00003 2.03088 R11 2.48732 -0.00029 0.00000 -0.00055 -0.00054 2.48677 R12 2.03073 -0.00001 0.00000 -0.00005 -0.00005 2.03068 R13 2.02838 0.00000 0.00000 0.00002 0.00002 2.02840 R14 2.85322 -0.00017 0.00000 -0.00077 -0.00076 2.85246 R15 2.03497 0.00002 0.00000 0.00003 0.00003 2.03501 R16 2.04773 -0.00016 0.00000 -0.00065 -0.00065 2.04707 R17 2.05008 -0.00002 0.00000 -0.00002 -0.00002 2.05006 R18 8.33225 -0.00006 0.00000 -0.00114 -0.00115 8.33110 R19 5.50663 -0.00007 0.00000 0.00268 0.00268 5.50931 A1 1.96274 0.00000 0.00000 -0.00146 -0.00146 1.96129 A2 1.91045 -0.00001 0.00000 -0.00002 -0.00002 1.91043 A3 1.91065 -0.00003 0.00000 -0.00027 -0.00026 1.91038 A4 1.90010 0.00001 0.00000 0.00020 0.00020 1.90030 A5 1.91006 0.00003 0.00000 0.00102 0.00102 1.91108 A6 1.86738 0.00000 0.00000 0.00063 0.00062 1.86801 A7 2.17650 -0.00001 0.00000 -0.00078 -0.00079 2.17571 A8 0.59756 0.00004 0.00000 0.00061 0.00061 0.59818 A9 2.01962 -0.00010 0.00000 0.00021 0.00022 2.01983 A10 1.97724 0.00004 0.00000 -0.00003 -0.00003 1.97720 A11 2.08705 0.00011 0.00000 0.00055 0.00054 2.08759 A12 2.02384 -0.00018 0.00000 -0.00325 -0.00325 2.02059 A13 0.86497 -0.00003 0.00000 -0.00024 -0.00024 0.86473 A14 2.12823 -0.00008 0.00000 0.00040 0.00041 2.12864 A15 2.12520 0.00007 0.00000 -0.00018 -0.00019 2.12501 A16 2.67880 -0.00019 0.00000 -0.00411 -0.00411 2.67469 A17 1.35967 0.00012 0.00000 0.00170 0.00170 1.36137 A18 2.02975 0.00001 0.00000 -0.00022 -0.00022 2.02953 A19 0.27843 -0.00004 0.00000 -0.00111 -0.00111 0.27732 A20 2.02361 -0.00001 0.00000 -0.00071 -0.00071 2.02290 A21 2.18636 0.00002 0.00000 0.00093 0.00093 2.18730 A22 2.12655 -0.00002 0.00000 0.00034 0.00033 2.12688 A23 2.12606 0.00003 0.00000 -0.00024 -0.00024 2.12582 A24 2.03057 -0.00001 0.00000 -0.00009 -0.00009 2.03048 A25 2.63624 0.00005 0.00000 0.00038 0.00038 2.63662 A26 0.61303 -0.00005 0.00000 -0.00161 -0.00161 0.61142 A27 1.46255 0.00008 0.00000 0.00180 0.00180 1.46435 A28 2.18160 0.00006 0.00000 0.00050 0.00051 2.18210 A29 2.09205 -0.00010 0.00000 -0.00052 -0.00052 2.09153 A30 2.00925 0.00003 0.00000 0.00007 0.00007 2.00933 A31 1.94054 0.00013 0.00000 0.00177 0.00177 1.94231 A32 1.92222 0.00001 0.00000 0.00012 0.00012 1.92234 A33 1.90309 -0.00001 0.00000 -0.00035 -0.00035 1.90274 A34 1.91419 -0.00009 0.00000 0.00012 0.00012 1.91431 A35 1.90471 -0.00007 0.00000 -0.00089 -0.00089 1.90383 A36 1.87789 0.00002 0.00000 -0.00088 -0.00088 1.87701 A37 0.73905 0.00016 0.00000 0.00360 0.00360 0.74265 A38 1.27843 -0.00010 0.00000 -0.00139 -0.00139 1.27704 A39 0.68401 0.00003 0.00000 -0.00086 -0.00086 0.68315 A40 0.69371 0.00001 0.00000 -0.00156 -0.00156 0.69215 D1 2.02711 0.00000 0.00000 -0.00032 -0.00032 2.02679 D2 0.61991 -0.00013 0.00000 -0.00209 -0.00209 0.61782 D3 -1.10735 0.00005 0.00000 0.00389 0.00389 -1.10346 D4 -2.14174 0.00001 0.00000 -0.00104 -0.00104 -2.14278 D5 2.73425 -0.00012 0.00000 -0.00282 -0.00282 2.73143 D6 1.00698 0.00005 0.00000 0.00317 0.00317 1.01015 D7 -0.10003 -0.00001 0.00000 -0.00045 -0.00045 -0.10048 D8 -1.50723 -0.00014 0.00000 -0.00223 -0.00223 -1.50946 D9 3.04869 0.00003 0.00000 0.00376 0.00376 3.05245 D10 -2.13363 0.00000 0.00000 -0.00142 -0.00143 -2.13506 D11 2.02405 0.00001 0.00000 -0.00285 -0.00285 2.02121 D12 -0.03277 -0.00002 0.00000 -0.00164 -0.00164 -0.03441 D13 2.02930 0.00000 0.00000 -0.00059 -0.00059 2.02872 D14 -0.09619 0.00002 0.00000 -0.00201 -0.00201 -0.09820 D15 -2.15302 -0.00001 0.00000 -0.00080 -0.00080 -2.15382 D16 -0.00616 -0.00002 0.00000 -0.00202 -0.00202 -0.00818 D17 -2.13166 -0.00001 0.00000 -0.00344 -0.00344 -2.13510 D18 2.09470 -0.00004 0.00000 -0.00224 -0.00224 2.09247 D19 2.63916 -0.00005 0.00000 -0.00191 -0.00191 2.63725 D20 0.48069 -0.00005 0.00000 -0.00059 -0.00059 0.48009 D21 -1.57536 -0.00008 0.00000 -0.00172 -0.00172 -1.57709 D22 -0.54214 -0.00010 0.00000 -0.00144 -0.00144 -0.54358 D23 -3.13684 0.00010 0.00000 0.00422 0.00422 -3.13262 D24 0.00967 -0.00002 0.00000 0.00332 0.00332 0.01298 D25 0.10681 -0.00002 0.00000 -0.00054 -0.00055 0.10627 D26 -2.48789 0.00017 0.00000 0.00511 0.00512 -2.48278 D27 0.65862 0.00006 0.00000 0.00421 0.00421 0.66283 D28 2.59207 -0.00015 0.00000 -0.00580 -0.00581 2.58626 D29 -0.00263 0.00005 0.00000 -0.00015 -0.00014 -0.00278 D30 -3.13931 -0.00006 0.00000 -0.00105 -0.00105 -3.14036 D31 -0.29117 -0.00013 0.00000 -0.00581 -0.00581 -0.29698 D32 -1.32637 -0.00006 0.00000 -0.00176 -0.00176 -1.32813 D33 2.27369 -0.00006 0.00000 -0.00086 -0.00086 2.27283 D34 -2.35040 -0.00005 0.00000 -0.00426 -0.00426 -2.35466 D35 2.89758 0.00002 0.00000 -0.00021 -0.00021 2.89738 D36 0.21446 0.00002 0.00000 0.00068 0.00069 0.21515 D37 1.42254 -0.00004 0.00000 -0.00066 -0.00066 1.42188 D38 0.38734 0.00003 0.00000 0.00340 0.00340 0.39073 D39 -2.29578 0.00002 0.00000 0.00429 0.00429 -2.29149 D40 0.93953 -0.00004 0.00000 0.00026 0.00025 0.93978 D41 -2.19533 0.00001 0.00000 0.00425 0.00425 -2.19108 D42 0.27319 -0.00004 0.00000 0.00006 0.00006 0.27325 D43 -1.73819 0.00002 0.00000 -0.00462 -0.00462 -1.74281 D44 0.28007 0.00002 0.00000 0.00053 0.00053 0.28060 D45 3.09939 0.00003 0.00000 0.00096 0.00096 3.10035 D46 -0.31932 -0.00003 0.00000 0.00068 0.00067 -0.31864 D47 1.69894 -0.00002 0.00000 0.00582 0.00582 1.70477 D48 -1.76492 -0.00001 0.00000 0.00626 0.00625 -1.75866 D49 1.87670 0.00005 0.00000 -0.00079 -0.00079 1.87591 D50 -2.38823 0.00006 0.00000 0.00436 0.00436 -2.38387 D51 0.43110 0.00007 0.00000 0.00479 0.00479 0.43588 D52 0.59448 0.00007 0.00000 -0.00027 -0.00028 0.59421 D53 1.24297 0.00002 0.00000 -0.00356 -0.00356 1.23941 D54 -1.87183 -0.00005 0.00000 -0.00645 -0.00645 -1.87828 D55 -0.67286 0.00010 0.00000 0.00584 0.00584 -0.66702 D56 -0.02437 0.00005 0.00000 0.00255 0.00255 -0.02181 D57 -3.13917 -0.00002 0.00000 -0.00033 -0.00033 -3.13950 D58 2.47219 0.00007 0.00000 0.00450 0.00450 2.47668 D59 3.12068 0.00002 0.00000 0.00121 0.00121 3.12188 D60 0.00587 -0.00005 0.00000 -0.00167 -0.00168 0.00419 D61 0.59778 0.00001 0.00000 0.00113 0.00113 0.59891 D62 2.72795 0.00005 0.00000 0.00254 0.00254 2.73049 D63 -1.50212 -0.00002 0.00000 0.00103 0.00103 -1.50109 D64 -2.01070 -0.00004 0.00000 -0.00049 -0.00049 -2.01119 D65 0.11947 0.00000 0.00000 0.00092 0.00092 0.12039 D66 2.17259 -0.00007 0.00000 -0.00059 -0.00059 2.17200 D67 1.10524 0.00002 0.00000 0.00227 0.00227 1.10751 D68 -3.04778 0.00006 0.00000 0.00367 0.00367 -3.04410 D69 -0.99466 -0.00001 0.00000 0.00217 0.00217 -0.99249 D70 0.17255 0.00002 0.00000 0.00104 0.00104 0.17358 D71 3.00482 0.00011 0.00000 0.00378 0.00378 3.00860 D72 -0.11254 0.00004 0.00000 0.00117 0.00117 -0.11137 D73 0.48920 -0.00007 0.00000 -0.00124 -0.00124 0.48796 D74 -1.65187 -0.00018 0.00000 -0.00362 -0.00362 -1.65549 D75 2.56153 -0.00005 0.00000 -0.00211 -0.00211 2.55941 D76 -2.11225 -0.00002 0.00000 0.00394 0.00394 -2.10832 D77 -1.54502 -0.00008 0.00000 -0.00380 -0.00381 -1.54882 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.007501 0.001800 NO RMS Displacement 0.001788 0.001200 NO Predicted change in Energy=-6.481112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521924 0.498491 -0.610876 2 6 0 1.890088 0.484324 0.025239 3 6 0 2.739835 -0.518132 -0.049183 4 6 0 -2.846354 -0.496137 -0.021519 5 6 0 -1.579322 -0.587519 0.321969 6 6 0 -0.630725 0.579369 0.452326 7 1 0 0.443023 1.349280 -1.279642 8 1 0 2.156500 1.367698 0.581029 9 1 0 -1.144282 -1.553973 0.512691 10 1 0 -1.177105 1.508006 0.340234 11 1 0 -0.195955 0.573664 1.446224 12 1 0 0.395333 -0.392118 -1.214284 13 1 0 3.700800 -0.485000 0.427783 14 1 0 2.510169 -1.414919 -0.595076 15 1 0 -3.313065 0.451006 -0.221125 16 1 0 -3.470864 -1.364040 -0.115791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508879 0.000000 3 C 2.503628 1.316255 0.000000 4 C 3.561168 4.837082 5.586301 0.000000 5 C 2.542607 3.643308 4.335630 1.315942 0.000000 6 C 1.570204 2.558502 3.580041 2.508038 1.509456 7 H 1.085042 2.131868 3.205714 3.975982 3.225868 8 H 2.201817 1.077139 2.072150 5.372661 4.224494 9 H 2.872499 3.687772 4.058945 2.073992 1.076879 10 H 2.193270 3.248818 4.427110 2.633220 2.133855 11 H 2.180060 2.525619 3.470897 3.212998 2.127439 12 H 1.083194 2.130460 2.621074 3.455726 2.509485 13 H 3.485874 2.092919 1.073335 6.562562 5.282177 14 H 2.759440 2.091989 1.074697 5.464931 4.271943 15 H 3.855036 5.209089 6.132405 1.074589 2.092690 16 H 4.433563 5.672401 6.268395 1.073385 2.091064 6 7 8 9 10 6 C 0.000000 7 H 2.178396 0.000000 8 H 2.899422 2.529513 0.000000 9 H 2.195116 3.763093 4.408627 0.000000 10 H 1.083265 2.296521 3.345234 3.067007 0.000000 11 H 1.084845 2.905205 2.629277 2.509511 1.748961 12 H 2.184988 1.743276 3.069496 2.588969 2.915400 13 H 4.460447 4.110109 2.416783 4.962331 5.270075 14 H 3.865159 3.518881 3.041590 3.821191 4.797321 15 H 2.768567 4.004442 5.603563 3.043361 2.448407 16 H 3.487977 4.902567 6.294058 2.417447 3.703773 11 12 13 14 15 11 H 0.000000 12 H 2.891480 0.000000 13 H 4.164456 3.692035 0.000000 14 H 3.929946 2.429418 1.824443 0.000000 15 H 3.537156 3.930577 7.105736 6.126302 0.000000 16 H 4.113346 4.135069 7.245753 6.000422 1.824934 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569310 0.457132 -0.608605 2 6 0 1.907793 0.355091 0.080427 3 6 0 2.686521 -0.705650 0.049806 4 6 0 -2.881029 -0.289739 -0.140349 5 6 0 -1.637677 -0.465576 0.253176 6 6 0 -0.614367 0.633210 0.407980 7 1 0 0.576484 1.302364 -1.288935 8 1 0 2.214817 1.224839 0.636758 9 1 0 -1.279859 -1.457649 0.470950 10 1 0 -1.088842 1.596457 0.264837 11 1 0 -0.219279 0.610151 1.418060 12 1 0 0.402954 -0.430318 -1.206993 13 1 0 3.628545 -0.733946 0.563458 14 1 0 2.414796 -1.591232 -0.495063 15 1 0 -3.271447 0.685185 -0.368027 16 1 0 -3.561474 -1.112662 -0.249649 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0109531 1.5053472 1.4304500 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8931523340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000860 0.000052 0.000054 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=4722426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686869537 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099518 0.000031448 -0.000194749 2 6 0.000254556 -0.000009436 0.000151435 3 6 0.000023424 -0.000083967 -0.000218386 4 6 -0.000129454 0.000091501 0.000339509 5 6 0.000264385 -0.000007321 -0.000328056 6 6 -0.000125828 -0.000074838 -0.000078890 7 1 -0.000059025 -0.000002030 -0.000007897 8 1 -0.000304483 -0.000049225 0.000092344 9 1 -0.000073285 -0.000023872 0.000025488 10 1 0.000053041 0.000032439 -0.000009813 11 1 0.000035152 -0.000047771 0.000006374 12 1 0.000004015 -0.000026181 0.000058277 13 1 -0.000091373 0.000110873 0.000172371 14 1 0.000067975 0.000013809 -0.000037179 15 1 0.000029496 0.000012570 -0.000068613 16 1 -0.000048115 0.000032001 0.000097786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339509 RMS 0.000124010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136885 RMS 0.000044269 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00038 0.00224 0.00435 0.01031 0.01455 Eigenvalues --- 0.01600 0.01718 0.01966 0.02275 0.02359 Eigenvalues --- 0.02609 0.03062 0.03762 0.04355 0.04930 Eigenvalues --- 0.05789 0.06018 0.06556 0.07155 0.07788 Eigenvalues --- 0.07843 0.09378 0.11009 0.12583 0.14268 Eigenvalues --- 0.14929 0.15376 0.15793 0.24381 0.25156 Eigenvalues --- 0.29127 0.30668 0.31841 0.32840 0.33711 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40843 0.558611000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 D77 D15 D18 1 0.26770 -0.25448 0.21754 0.21097 0.20742 D14 D17 R8 D13 D12 1 0.20586 0.20230 -0.20208 0.19447 0.19227 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01746 -0.00257 -0.00002 -0.00038 2 R2 -0.22464 0.00414 -0.00004 0.00224 3 R3 -0.00170 -0.00017 0.00028 0.00435 4 R4 -0.03887 -0.00106 0.00001 0.01031 5 R5 -0.02134 -0.00105 -0.00003 0.01455 6 R6 -0.12922 -0.14752 -0.00003 0.01600 7 R7 -0.01415 0.00076 0.00000 0.01718 8 R8 -0.06226 -0.20208 0.00005 0.01966 9 R9 -0.00239 0.00022 0.00006 0.02275 10 R10 -0.00229 -0.00027 -0.00001 0.02359 11 R11 0.01915 -0.00012 0.00002 0.02609 12 R12 -0.00229 -0.00037 -0.00005 0.03062 13 R13 -0.00239 0.00010 0.00001 0.03762 14 R14 -0.03410 0.00112 0.00003 0.04355 15 R15 -0.02375 -0.00085 -0.00003 0.04930 16 R16 -0.04826 -0.00028 -0.00004 0.05789 17 R17 -0.00169 -0.00051 0.00011 0.06018 18 R18 -0.25202 -0.25448 -0.00011 0.06556 19 R19 -0.34361 -0.11194 0.00008 0.07155 20 A1 0.06245 -0.00769 0.00011 0.07788 21 A2 -0.00863 -0.00996 0.00015 0.07843 22 A3 -0.02567 0.01289 -0.00001 0.09378 23 A4 -0.05767 -0.00160 0.00020 0.11009 24 A5 0.00018 0.00555 0.00018 0.12583 25 A6 0.02773 0.00112 0.00014 0.14268 26 A7 0.04424 0.02084 -0.00005 0.14929 27 A8 0.00451 0.06793 -0.00001 0.15376 28 A9 -0.03710 -0.01530 0.00001 0.15793 29 A10 0.03972 -0.05248 -0.00005 0.24381 30 A11 -0.00698 -0.00560 0.00001 0.25156 31 A12 -0.02838 0.01657 0.00002 0.29127 32 A13 -0.02312 0.05027 0.00000 0.30668 33 A14 0.01193 -0.00600 0.00000 0.31841 34 A15 -0.02032 0.00550 0.00003 0.32840 35 A16 -0.02338 -0.04673 -0.00001 0.33711 36 A17 -0.00054 -0.01458 0.00002 0.33740 37 A18 0.00852 0.00049 0.00001 0.34986 38 A19 0.02117 -0.04767 0.00000 0.34989 39 A20 -0.00657 0.05752 0.00000 0.35180 40 A21 -0.02122 -0.04605 -0.00001 0.35186 41 A22 -0.00094 -0.00207 -0.00005 0.40843 42 A23 -0.01607 0.00210 -0.00007 0.55861 43 A24 0.01704 -0.00003 0.000001000.00000 44 A25 0.00991 0.06513 0.000001000.00000 45 A26 0.00014 0.05504 0.000001000.00000 46 A27 -0.01719 -0.06752 0.000001000.00000 47 A28 -0.00124 -0.02228 0.000001000.00000 48 A29 0.01250 0.00902 0.000001000.00000 49 A30 -0.01131 0.01307 0.000001000.00000 50 A31 0.06941 0.00878 0.000001000.00000 51 A32 -0.02267 -0.00486 0.000001000.00000 52 A33 -0.05693 0.00149 0.000001000.00000 53 A34 -0.02997 -0.01102 0.000001000.00000 54 A35 0.04166 0.00806 0.000001000.00000 55 A36 -0.00351 -0.00261 0.000001000.00000 56 A37 0.04635 -0.01604 0.000001000.00000 57 A38 0.03135 0.06387 0.000001000.00000 58 A39 0.04256 0.06771 0.000001000.00000 59 A40 0.02278 0.05900 0.000001000.00000 60 D1 0.04463 -0.05365 0.000001000.00000 61 D2 0.03136 0.02128 0.000001000.00000 62 D3 0.02877 -0.04804 0.000001000.00000 63 D4 0.00682 -0.06767 0.000001000.00000 64 D5 -0.00645 0.00726 0.000001000.00000 65 D6 -0.00904 -0.06207 0.000001000.00000 66 D7 0.02051 -0.06463 0.000001000.00000 67 D8 0.00725 0.01031 0.000001000.00000 68 D9 0.00465 -0.05902 0.000001000.00000 69 D10 0.11215 0.17576 0.000001000.00000 70 D11 0.11891 0.18715 0.000001000.00000 71 D12 0.17032 0.19227 0.000001000.00000 72 D13 0.12219 0.19447 0.000001000.00000 73 D14 0.12895 0.20586 0.000001000.00000 74 D15 0.18036 0.21097 0.000001000.00000 75 D16 0.12159 0.19092 0.000001000.00000 76 D17 0.12835 0.20230 0.000001000.00000 77 D18 0.17976 0.20742 0.000001000.00000 78 D19 0.11370 0.04361 0.000001000.00000 79 D20 0.05252 0.04106 0.000001000.00000 80 D21 0.10532 0.03936 0.000001000.00000 81 D22 -0.00405 -0.06503 0.000001000.00000 82 D23 0.02983 0.00312 0.000001000.00000 83 D24 -0.01138 0.00666 0.000001000.00000 84 D25 0.01561 -0.01574 0.000001000.00000 85 D26 0.04949 0.05241 0.000001000.00000 86 D27 0.00829 0.05596 0.000001000.00000 87 D28 0.01222 -0.07090 0.000001000.00000 88 D29 0.04610 -0.00274 0.000001000.00000 89 D30 0.00489 0.00080 0.000001000.00000 90 D31 0.15280 0.08700 0.000001000.00000 91 D32 0.18389 0.17934 0.000001000.00000 92 D33 0.16574 0.07279 0.000001000.00000 93 D34 0.13140 -0.00599 0.000001000.00000 94 D35 0.16249 0.08635 0.000001000.00000 95 D36 0.14434 -0.02021 0.000001000.00000 96 D37 0.12744 0.05443 0.000001000.00000 97 D38 0.15853 0.14677 0.000001000.00000 98 D39 0.14038 0.04021 0.000001000.00000 99 D40 0.01921 0.09765 0.000001000.00000 100 D41 0.00384 0.10277 0.000001000.00000 101 D42 0.02510 0.02122 0.000001000.00000 102 D43 0.16385 0.12164 0.000001000.00000 103 D44 0.15965 -0.04171 0.000001000.00000 104 D45 0.12345 0.00221 0.000001000.00000 105 D46 0.17144 0.26770 0.000001000.00000 106 D47 0.16725 0.10435 0.000001000.00000 107 D48 0.13104 0.14827 0.000001000.00000 108 D49 0.16432 0.18105 0.000001000.00000 109 D50 0.16013 0.01770 0.000001000.00000 110 D51 0.12392 0.06162 0.000001000.00000 111 D52 0.02491 0.13704 0.000001000.00000 112 D53 0.01039 0.14276 0.000001000.00000 113 D54 0.01323 0.15290 0.000001000.00000 114 D55 0.01038 -0.01995 0.000001000.00000 115 D56 -0.00415 -0.01423 0.000001000.00000 116 D57 -0.00131 -0.00409 0.000001000.00000 117 D58 -0.00732 -0.01705 0.000001000.00000 118 D59 -0.02184 -0.01133 0.000001000.00000 119 D60 -0.01901 -0.00119 0.000001000.00000 120 D61 0.03940 0.03850 0.000001000.00000 121 D62 0.03654 0.03067 0.000001000.00000 122 D63 0.03933 0.02586 0.000001000.00000 123 D64 0.01740 -0.07246 0.000001000.00000 124 D65 0.01453 -0.08029 0.000001000.00000 125 D66 0.01733 -0.08510 0.000001000.00000 126 D67 0.01497 -0.08220 0.000001000.00000 127 D68 0.01210 -0.09003 0.000001000.00000 128 D69 0.01490 -0.09484 0.000001000.00000 129 D70 0.02645 0.00682 0.000001000.00000 130 D71 0.03622 0.03549 0.000001000.00000 131 D72 0.03869 0.04513 0.000001000.00000 132 D73 0.03835 0.03328 0.000001000.00000 133 D74 -0.01370 0.03283 0.000001000.00000 134 D75 -0.04498 0.03080 0.000001000.00000 135 D76 0.14541 0.04593 0.000001000.00000 136 D77 0.16499 0.21754 0.000001000.00000 RFO step: Lambda0=1.383417529D-06 Lambda=-2.11386007D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00765186 RMS(Int)= 0.00009908 Iteration 2 RMS(Cart)= 0.00005341 RMS(Int)= 0.00004468 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85137 0.00001 0.00000 0.00075 0.00078 2.85215 R2 2.96725 0.00001 0.00000 0.00006 0.00010 2.96736 R3 2.05043 0.00001 0.00000 0.00006 0.00006 2.05049 R4 2.04694 0.00002 0.00000 0.00021 0.00021 2.04715 R5 2.48736 -0.00007 0.00000 -0.00025 -0.00032 2.48705 R6 6.88486 -0.00002 0.00000 -0.00818 -0.00813 6.87673 R7 2.03550 -0.00002 0.00000 -0.00008 -0.00007 2.03543 R8 10.55658 0.00005 0.00000 -0.00505 -0.00513 10.55145 R9 2.02831 0.00000 0.00000 0.00002 0.00002 2.02833 R10 2.03088 -0.00001 0.00000 -0.00005 -0.00005 2.03084 R11 2.48677 0.00001 0.00000 0.00038 0.00045 2.48722 R12 2.03068 0.00001 0.00000 0.00006 0.00006 2.03074 R13 2.02840 -0.00001 0.00000 0.00000 0.00000 2.02840 R14 2.85246 -0.00005 0.00000 -0.00016 -0.00012 2.85233 R15 2.03501 0.00003 0.00000 0.00020 0.00021 2.03522 R16 2.04707 0.00002 0.00000 0.00041 0.00041 2.04748 R17 2.05006 0.00002 0.00000 0.00027 0.00027 2.05033 R18 8.33110 -0.00007 0.00000 -0.02363 -0.02363 8.30747 R19 5.50931 -0.00001 0.00000 -0.00150 -0.00149 5.50782 A1 1.96129 -0.00005 0.00000 -0.00359 -0.00356 1.95773 A2 1.91043 0.00005 0.00000 0.00108 0.00109 1.91152 A3 1.91038 0.00001 0.00000 0.00012 0.00010 1.91048 A4 1.90030 -0.00001 0.00000 -0.00004 -0.00006 1.90024 A5 1.91108 0.00000 0.00000 0.00158 0.00157 1.91265 A6 1.86801 0.00000 0.00000 0.00107 0.00107 1.86908 A7 2.17571 0.00001 0.00000 0.00011 0.00014 2.17585 A8 0.59818 0.00003 0.00000 0.00624 0.00624 0.60442 A9 2.01983 -0.00009 0.00000 -0.00061 -0.00057 2.01926 A10 1.97720 0.00003 0.00000 -0.00292 -0.00290 1.97430 A11 2.08759 0.00008 0.00000 0.00041 0.00031 2.08790 A12 2.02059 -0.00013 0.00000 -0.00613 -0.00616 2.01442 A13 0.86473 -0.00002 0.00000 0.00241 0.00242 0.86715 A14 2.12864 -0.00007 0.00000 0.00081 0.00098 2.12962 A15 2.12501 0.00006 0.00000 -0.00046 -0.00054 2.12447 A16 2.67469 -0.00014 0.00000 -0.01306 -0.01306 2.66163 A17 1.36137 0.00009 0.00000 0.00320 0.00320 1.36458 A18 2.02953 0.00001 0.00000 -0.00034 -0.00043 2.02909 A19 0.27732 -0.00004 0.00000 -0.00938 -0.00932 0.26800 A20 2.02290 -0.00002 0.00000 0.00381 0.00381 2.02671 A21 2.18730 0.00004 0.00000 -0.00109 -0.00113 2.18617 A22 2.12688 -0.00003 0.00000 0.00041 0.00041 2.12729 A23 2.12582 0.00004 0.00000 -0.00027 -0.00027 2.12555 A24 2.03048 -0.00001 0.00000 -0.00014 -0.00014 2.03034 A25 2.63662 0.00006 0.00000 0.00906 0.00897 2.64559 A26 0.61142 -0.00003 0.00000 0.00106 0.00109 0.61251 A27 1.46435 0.00006 0.00000 -0.00272 -0.00270 1.46165 A28 2.18210 0.00005 0.00000 -0.00071 -0.00070 2.18140 A29 2.09153 -0.00009 0.00000 -0.00075 -0.00077 2.09076 A30 2.00933 0.00004 0.00000 0.00157 0.00156 2.01089 A31 1.94231 0.00005 0.00000 0.00384 0.00385 1.94616 A32 1.92234 -0.00004 0.00000 0.00016 0.00015 1.92249 A33 1.90274 -0.00001 0.00000 -0.00112 -0.00110 1.90164 A34 1.91431 0.00000 0.00000 -0.00019 -0.00019 1.91411 A35 1.90383 -0.00003 0.00000 -0.00196 -0.00198 1.90185 A36 1.87701 0.00002 0.00000 -0.00093 -0.00093 1.87608 A37 0.74265 0.00010 0.00000 0.00601 0.00605 0.74869 A38 1.27704 -0.00008 0.00000 0.00256 0.00256 1.27960 A39 0.68315 0.00002 0.00000 0.00234 0.00236 0.68551 A40 0.69215 -0.00001 0.00000 0.00121 0.00123 0.69338 D1 2.02679 0.00002 0.00000 -0.00213 -0.00214 2.02466 D2 0.61782 -0.00006 0.00000 -0.00196 -0.00196 0.61586 D3 -1.10346 0.00004 0.00000 0.00655 0.00656 -1.09690 D4 -2.14278 0.00001 0.00000 -0.00381 -0.00381 -2.14659 D5 2.73143 -0.00007 0.00000 -0.00363 -0.00363 2.72780 D6 1.01015 0.00003 0.00000 0.00487 0.00489 1.01504 D7 -0.10048 0.00005 0.00000 -0.00182 -0.00182 -0.10231 D8 -1.50946 -0.00003 0.00000 -0.00164 -0.00164 -1.51110 D9 3.05245 0.00006 0.00000 0.00686 0.00688 3.05933 D10 -2.13506 0.00001 0.00000 0.01070 0.01073 -2.12433 D11 2.02121 0.00000 0.00000 0.00824 0.00827 2.02947 D12 -0.03441 0.00000 0.00000 0.00994 0.00996 -0.02446 D13 2.02872 -0.00001 0.00000 0.01170 0.01171 2.04043 D14 -0.09820 -0.00002 0.00000 0.00924 0.00925 -0.08895 D15 -2.15382 -0.00002 0.00000 0.01094 0.01094 -2.14288 D16 -0.00818 -0.00001 0.00000 0.00955 0.00957 0.00139 D17 -2.13510 -0.00001 0.00000 0.00709 0.00711 -2.12799 D18 2.09247 -0.00002 0.00000 0.00879 0.00880 2.10127 D19 2.63725 -0.00004 0.00000 -0.00157 -0.00157 2.63568 D20 0.48009 0.00001 0.00000 0.00179 0.00178 0.48187 D21 -1.57709 0.00003 0.00000 0.00040 0.00040 -1.57669 D22 -0.54358 -0.00007 0.00000 -0.00957 -0.00954 -0.55312 D23 -3.13262 0.00006 0.00000 0.00874 0.00879 -3.12383 D24 0.01298 -0.00002 0.00000 0.00695 0.00694 0.01992 D25 0.10627 -0.00001 0.00000 -0.00358 -0.00355 0.10271 D26 -2.48278 0.00012 0.00000 0.01473 0.01477 -2.46800 D27 0.66283 0.00004 0.00000 0.01293 0.01292 0.67575 D28 2.58626 -0.00009 0.00000 -0.01857 -0.01856 2.56770 D29 -0.00278 0.00004 0.00000 -0.00026 -0.00023 -0.00301 D30 -3.14036 -0.00004 0.00000 -0.00205 -0.00208 3.14074 D31 -0.29698 -0.00007 0.00000 -0.01323 -0.01331 -0.31029 D32 -1.32813 0.00000 0.00000 0.01095 0.01094 -1.31718 D33 2.27283 -0.00004 0.00000 -0.00069 -0.00064 2.27219 D34 -2.35466 -0.00004 0.00000 -0.01581 -0.01590 -2.37056 D35 2.89738 0.00004 0.00000 0.00837 0.00836 2.90573 D36 0.21515 0.00000 0.00000 -0.00326 -0.00323 0.21192 D37 1.42188 -0.00004 0.00000 -0.00398 -0.00408 1.41780 D38 0.39073 0.00003 0.00000 0.02020 0.02018 0.41091 D39 -2.29149 -0.00001 0.00000 0.00856 0.00859 -2.28290 D40 0.93978 -0.00002 0.00000 0.00691 0.00686 0.94665 D41 -2.19108 -0.00001 0.00000 0.01512 0.01510 -2.17599 D42 0.27325 -0.00003 0.00000 0.00101 0.00101 0.27425 D43 -1.74281 0.00001 0.00000 -0.00396 -0.00387 -1.74668 D44 0.28060 0.00001 0.00000 -0.00543 -0.00539 0.27521 D45 3.10035 0.00004 0.00000 0.00416 0.00417 3.10452 D46 -0.31864 -0.00005 0.00000 0.01828 0.01828 -0.30036 D47 1.70477 -0.00005 0.00000 0.01681 0.01676 1.72153 D48 -1.75866 -0.00001 0.00000 0.02641 0.02632 -1.73235 D49 1.87591 0.00002 0.00000 0.00956 0.00962 1.88553 D50 -2.38387 0.00003 0.00000 0.00809 0.00810 -2.37577 D51 0.43588 0.00006 0.00000 0.01768 0.01766 0.45354 D52 0.59421 0.00004 0.00000 0.01273 0.01290 0.60711 D53 1.23941 0.00000 0.00000 0.00260 0.00257 1.24199 D54 -1.87828 -0.00004 0.00000 -0.00326 -0.00320 -1.88148 D55 -0.66702 0.00008 0.00000 0.01550 0.01560 -0.65142 D56 -0.02181 0.00004 0.00000 0.00536 0.00527 -0.01654 D57 -3.13950 0.00000 0.00000 -0.00049 -0.00050 -3.14001 D58 2.47668 0.00007 0.00000 0.01418 0.01432 2.49100 D59 3.12188 0.00003 0.00000 0.00404 0.00399 3.12587 D60 0.00419 -0.00001 0.00000 -0.00181 -0.00179 0.00241 D61 0.59891 0.00005 0.00000 0.00559 0.00554 0.60446 D62 2.73049 0.00003 0.00000 0.00823 0.00818 2.73867 D63 -1.50109 0.00005 0.00000 0.00585 0.00580 -1.49529 D64 -2.01119 -0.00002 0.00000 -0.01285 -0.01277 -2.02396 D65 0.12039 -0.00003 0.00000 -0.01021 -0.01014 0.11025 D66 2.17200 -0.00002 0.00000 -0.01259 -0.01252 2.15948 D67 1.10751 0.00002 0.00000 -0.00727 -0.00726 1.10024 D68 -3.04410 0.00001 0.00000 -0.00463 -0.00463 -3.04873 D69 -0.99249 0.00002 0.00000 -0.00701 -0.00701 -0.99950 D70 0.17358 0.00001 0.00000 0.00219 0.00220 0.17578 D71 3.00860 0.00008 0.00000 0.01369 0.01362 3.02223 D72 -0.11137 0.00004 0.00000 0.00842 0.00842 -0.10295 D73 0.48796 -0.00001 0.00000 0.00076 0.00074 0.48870 D74 -1.65549 -0.00005 0.00000 -0.00404 -0.00406 -1.65955 D75 2.55941 -0.00003 0.00000 -0.00104 -0.00105 2.55836 D76 -2.10832 -0.00003 0.00000 0.00758 0.00758 -2.10073 D77 -1.54882 -0.00002 0.00000 0.00809 0.00807 -1.54075 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.030246 0.001800 NO RMS Displacement 0.007643 0.001200 NO Predicted change in Energy=-9.726694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524884 0.503717 -0.618150 2 6 0 1.889541 0.483550 0.026265 3 6 0 2.736767 -0.520975 -0.046006 4 6 0 -2.846676 -0.499435 -0.012475 5 6 0 -1.575803 -0.588152 0.318192 6 6 0 -0.630235 0.581749 0.442663 7 1 0 0.450046 1.358639 -1.282148 8 1 0 2.151344 1.361214 0.593109 9 1 0 -1.138047 -1.553973 0.506522 10 1 0 -1.179735 1.508561 0.328633 11 1 0 -0.196235 0.580173 1.437066 12 1 0 0.399866 -0.383838 -1.226566 13 1 0 3.691897 -0.496179 0.443057 14 1 0 2.509934 -1.412680 -0.601281 15 1 0 -3.317356 0.446405 -0.209097 16 1 0 -3.470194 -1.368778 -0.099786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509293 0.000000 3 C 2.503950 1.316088 0.000000 4 C 3.569394 4.837304 5.583585 0.000000 5 C 2.545938 3.639008 4.328442 1.316180 0.000000 6 C 1.570259 2.555837 3.576521 2.507732 1.509390 7 H 1.085075 2.133043 3.207817 3.991602 3.233442 8 H 2.201776 1.077101 2.072155 5.367397 4.215119 9 H 2.874772 3.680820 4.048031 2.073843 1.076991 10 H 2.193590 3.250005 4.427003 2.631938 2.133819 11 H 2.179397 2.519952 3.466198 3.208046 2.126046 12 H 1.083307 2.130981 2.621761 3.468056 2.516206 13 H 3.486534 2.093340 1.073346 6.554423 5.269982 14 H 2.759218 2.091504 1.074672 5.465710 4.268317 15 H 3.864378 5.212346 6.133092 1.074622 2.093167 16 H 4.442476 5.672193 6.264825 1.073385 2.091125 6 7 8 9 10 6 C 0.000000 7 H 2.178426 0.000000 8 H 2.892643 2.531998 0.000000 9 H 2.196192 3.768911 4.396124 0.000000 10 H 1.083482 2.296362 3.344808 3.067980 0.000000 11 H 1.084987 2.901348 2.614080 2.511474 1.748658 12 H 2.186274 1.744086 3.069869 2.595763 2.914611 13 H 4.454521 4.114156 2.417794 4.944827 5.269238 14 H 3.863707 3.519507 3.041322 3.815096 4.797087 15 H 2.768343 4.022055 5.602418 3.043519 2.446784 16 H 3.487718 4.919865 6.287659 2.416779 3.702544 11 12 13 14 15 11 H 0.000000 12 H 2.894752 0.000000 13 H 4.155015 3.692929 0.000000 14 H 3.930607 2.429379 1.824186 0.000000 15 H 3.531167 3.942371 7.102351 6.129218 0.000000 16 H 4.108423 4.149351 7.235445 6.001280 1.824883 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572935 0.467825 -0.610284 2 6 0 1.906805 0.353308 0.086596 3 6 0 2.682647 -0.709090 0.048313 4 6 0 -2.882264 -0.291158 -0.134764 5 6 0 -1.634629 -0.468595 0.245041 6 6 0 -0.613814 0.631705 0.404843 7 1 0 0.584744 1.323360 -1.277599 8 1 0 2.208243 1.212334 0.662230 9 1 0 -1.274225 -1.462326 0.451240 10 1 0 -1.091236 1.594741 0.268597 11 1 0 -0.219743 0.603126 1.415333 12 1 0 0.408735 -0.410935 -1.222143 13 1 0 3.617526 -0.750283 0.574027 14 1 0 2.414620 -1.584560 -0.514390 15 1 0 -3.276583 0.684948 -0.350504 16 1 0 -3.562158 -1.114377 -0.245264 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9705817 1.5070714 1.4310778 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8922928524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004001 0.000167 0.000067 Ang= -0.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686881722 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256148 0.000076762 -0.000093801 2 6 -0.000146457 -0.000158854 0.000494595 3 6 0.000117004 -0.000318235 -0.000316405 4 6 0.000149022 0.000003870 0.000190695 5 6 -0.000092938 -0.000012261 -0.000342387 6 6 -0.000149616 0.000052600 0.000102493 7 1 0.000002797 -0.000071934 -0.000009019 8 1 -0.000209310 0.000052191 -0.000056793 9 1 0.000045210 0.000121739 -0.000053173 10 1 0.000084143 -0.000128211 -0.000081792 11 1 0.000028875 0.000031462 -0.000026137 12 1 -0.000113255 0.000085430 0.000089884 13 1 -0.000041422 0.000282020 0.000023831 14 1 0.000058504 -0.000049139 -0.000010677 15 1 0.000067011 0.000003325 -0.000004405 16 1 -0.000055715 0.000029235 0.000093090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494595 RMS 0.000147726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202923 RMS 0.000043006 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00046 0.00199 0.00388 0.01051 0.01464 Eigenvalues --- 0.01608 0.01721 0.02004 0.02274 0.02369 Eigenvalues --- 0.02636 0.03077 0.03751 0.04355 0.04890 Eigenvalues --- 0.05778 0.06016 0.06549 0.07128 0.07786 Eigenvalues --- 0.07804 0.09376 0.10968 0.12577 0.14286 Eigenvalues --- 0.14899 0.15408 0.15808 0.24398 0.25137 Eigenvalues --- 0.29125 0.30688 0.31836 0.32823 0.33711 Eigenvalues --- 0.33741 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40810 0.558691000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R18 D46 D77 D15 D18 1 0.27050 -0.25547 -0.21243 -0.20773 -0.20456 D14 D17 D13 D12 D16 1 -0.20109 -0.19792 -0.19245 -0.19130 -0.18928 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01753 0.00227 -0.00004 -0.00046 2 R2 -0.22371 -0.00041 -0.00004 0.00199 3 R3 -0.00170 0.00010 0.00007 0.00388 4 R4 -0.03856 0.00064 -0.00005 0.01051 5 R5 -0.02168 0.00047 -0.00001 0.01464 6 R6 -0.12954 0.14996 -0.00006 0.01608 7 R7 -0.01398 -0.00061 -0.00006 0.01721 8 R8 -0.06369 0.18486 -0.00007 0.02004 9 R9 -0.00239 -0.00011 0.00009 0.02274 10 R10 -0.00229 0.00018 0.00007 0.02369 11 R11 0.01906 -0.00032 -0.00015 0.02636 12 R12 -0.00228 0.00030 -0.00006 0.03077 13 R13 -0.00239 -0.00004 -0.00001 0.03751 14 R14 -0.03364 -0.00090 0.00003 0.04355 15 R15 -0.02363 0.00120 -0.00002 0.04890 16 R16 -0.04795 0.00049 -0.00006 0.05778 17 R17 -0.00170 -0.00024 0.00006 0.06016 18 R18 -0.25223 0.27050 -0.00013 0.06549 19 R19 -0.34316 0.11256 0.00002 0.07128 20 A1 0.06275 0.00842 -0.00002 0.07786 21 A2 -0.00829 0.00851 -0.00016 0.07804 22 A3 -0.02602 -0.01222 0.00005 0.09376 23 A4 -0.05778 0.00035 0.00009 0.10968 24 A5 0.00001 -0.00481 0.00007 0.12577 25 A6 0.02775 -0.00056 0.00017 0.14286 26 A7 0.04386 -0.01836 -0.00004 0.14899 27 A8 0.00454 -0.06851 -0.00005 0.15408 28 A9 -0.03673 0.01563 0.00001 0.15808 29 A10 0.03944 0.04661 -0.00004 0.24398 30 A11 -0.00686 0.00275 -0.00012 0.25137 31 A12 -0.02818 -0.00844 -0.00008 0.29125 32 A13 -0.02343 -0.04600 0.00001 0.30688 33 A14 0.01246 0.00925 0.00003 0.31836 34 A15 -0.02064 -0.00615 -0.00007 0.32823 35 A16 -0.02285 0.05492 -0.00003 0.33711 36 A17 -0.00077 0.00748 -0.00004 0.33741 37 A18 0.00825 -0.00310 -0.00004 0.34986 38 A19 0.02251 0.05807 0.00001 0.34989 39 A20 -0.00711 -0.05797 -0.00002 0.35180 40 A21 -0.02054 0.04365 -0.00001 0.35186 41 A22 -0.00078 0.00343 -0.00010 0.40810 42 A23 -0.01623 -0.00295 0.00022 0.55869 43 A24 0.01702 -0.00048 0.000001000.00000 44 A25 0.00824 -0.07688 0.000001000.00000 45 A26 0.00113 -0.05412 0.000001000.00000 46 A27 -0.01690 0.06915 0.000001000.00000 47 A28 -0.00284 0.02003 0.000001000.00000 48 A29 0.01327 -0.00676 0.000001000.00000 49 A30 -0.01048 -0.01325 0.000001000.00000 50 A31 0.06899 -0.01085 0.000001000.00000 51 A32 -0.02246 0.00396 0.000001000.00000 52 A33 -0.05696 -0.00045 0.000001000.00000 53 A34 -0.02985 0.01043 0.000001000.00000 54 A35 0.04149 -0.00656 0.000001000.00000 55 A36 -0.00327 0.00380 0.000001000.00000 56 A37 0.04649 0.01002 0.000001000.00000 57 A38 0.03147 -0.06398 0.000001000.00000 58 A39 0.04276 -0.06549 0.000001000.00000 59 A40 0.02338 -0.05811 0.000001000.00000 60 D1 0.04417 0.03830 0.000001000.00000 61 D2 0.03059 -0.01941 0.000001000.00000 62 D3 0.02835 0.03653 0.000001000.00000 63 D4 0.00670 0.05015 0.000001000.00000 64 D5 -0.00688 -0.00756 0.000001000.00000 65 D6 -0.00913 0.04839 0.000001000.00000 66 D7 0.02036 0.04732 0.000001000.00000 67 D8 0.00678 -0.01039 0.000001000.00000 68 D9 0.00453 0.04556 0.000001000.00000 69 D10 0.11317 -0.17602 0.000001000.00000 70 D11 0.11987 -0.18466 0.000001000.00000 71 D12 0.17074 -0.19130 0.000001000.00000 72 D13 0.12252 -0.19245 0.000001000.00000 73 D14 0.12922 -0.20109 0.000001000.00000 74 D15 0.18009 -0.20773 0.000001000.00000 75 D16 0.12221 -0.18928 0.000001000.00000 76 D17 0.12891 -0.19792 0.000001000.00000 77 D18 0.17978 -0.20456 0.000001000.00000 78 D19 0.11315 -0.03995 0.000001000.00000 79 D20 0.05194 -0.03924 0.000001000.00000 80 D21 0.10496 -0.03676 0.000001000.00000 81 D22 -0.00381 0.07307 0.000001000.00000 82 D23 0.02999 -0.00154 0.000001000.00000 83 D24 -0.01140 -0.00352 0.000001000.00000 84 D25 0.01591 0.01932 0.000001000.00000 85 D26 0.04971 -0.05530 0.000001000.00000 86 D27 0.00832 -0.05728 0.000001000.00000 87 D28 0.01232 0.07502 0.000001000.00000 88 D29 0.04611 0.00041 0.000001000.00000 89 D30 0.00472 -0.00157 0.000001000.00000 90 D31 0.15334 -0.05560 0.000001000.00000 91 D32 0.18341 -0.17878 0.000001000.00000 92 D33 0.16594 -0.06131 0.000001000.00000 93 D34 0.13217 0.02329 0.000001000.00000 94 D35 0.16225 -0.09990 0.000001000.00000 95 D36 0.14477 0.01758 0.000001000.00000 96 D37 0.12838 -0.03330 0.000001000.00000 97 D38 0.15846 -0.15649 0.000001000.00000 98 D39 0.14098 -0.03901 0.000001000.00000 99 D40 0.01923 -0.09517 0.000001000.00000 100 D41 0.00360 -0.09657 0.000001000.00000 101 D42 0.02492 -0.01937 0.000001000.00000 102 D43 0.16352 -0.12383 0.000001000.00000 103 D44 0.16008 0.03979 0.000001000.00000 104 D45 0.12289 -0.01833 0.000001000.00000 105 D46 0.17095 -0.25547 0.000001000.00000 106 D47 0.16750 -0.09185 0.000001000.00000 107 D48 0.13032 -0.14997 0.000001000.00000 108 D49 0.16414 -0.18604 0.000001000.00000 109 D50 0.16069 -0.02242 0.000001000.00000 110 D51 0.12351 -0.08055 0.000001000.00000 111 D52 0.02398 -0.15610 0.000001000.00000 112 D53 0.00969 -0.14513 0.000001000.00000 113 D54 0.01297 -0.14627 0.000001000.00000 114 D55 0.00951 -0.00525 0.000001000.00000 115 D56 -0.00478 0.00572 0.000001000.00000 116 D57 -0.00150 0.00457 0.000001000.00000 117 D58 -0.00733 -0.00962 0.000001000.00000 118 D59 -0.02162 0.00135 0.000001000.00000 119 D60 -0.01834 0.00020 0.000001000.00000 120 D61 0.03831 -0.03881 0.000001000.00000 121 D62 0.03553 -0.03387 0.000001000.00000 122 D63 0.03860 -0.02713 0.000001000.00000 123 D64 0.01789 0.09305 0.000001000.00000 124 D65 0.01511 0.09799 0.000001000.00000 125 D66 0.01818 0.10473 0.000001000.00000 126 D67 0.01496 0.09419 0.000001000.00000 127 D68 0.01218 0.09913 0.000001000.00000 128 D69 0.01525 0.10587 0.000001000.00000 129 D70 0.02649 -0.00770 0.000001000.00000 130 D71 0.03493 -0.05249 0.000001000.00000 131 D72 0.03786 -0.05386 0.000001000.00000 132 D73 0.03801 -0.03277 0.000001000.00000 133 D74 -0.01367 -0.02877 0.000001000.00000 134 D75 -0.04498 -0.02886 0.000001000.00000 135 D76 0.14560 -0.04173 0.000001000.00000 136 D77 0.16472 -0.21243 0.000001000.00000 RFO step: Lambda0=2.923283192D-06 Lambda=-5.86176949D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00654705 RMS(Int)= 0.00003229 Iteration 2 RMS(Cart)= 0.00001753 RMS(Int)= 0.00002315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85215 -0.00008 0.00000 0.00000 0.00006 2.85221 R2 2.96736 0.00004 0.00000 -0.00099 -0.00105 2.96631 R3 2.05049 -0.00005 0.00000 -0.00013 -0.00013 2.05037 R4 2.04715 -0.00003 0.00000 -0.00004 0.00002 2.04717 R5 2.48705 0.00012 0.00000 0.00027 0.00028 2.48732 R6 6.87673 -0.00002 0.00000 0.01182 0.01181 6.88854 R7 2.03543 0.00003 0.00000 -0.00004 -0.00003 2.03540 R8 10.55145 -0.00002 0.00000 0.01952 0.01950 10.57095 R9 2.02833 -0.00002 0.00000 -0.00007 -0.00007 2.02826 R10 2.03084 0.00003 0.00000 0.00010 0.00010 2.03094 R11 2.48722 -0.00020 0.00000 -0.00048 -0.00046 2.48676 R12 2.03074 -0.00003 0.00000 -0.00006 -0.00006 2.03068 R13 2.02840 0.00000 0.00000 -0.00002 -0.00002 2.02839 R14 2.85233 0.00000 0.00000 -0.00010 -0.00003 2.85230 R15 2.03522 -0.00005 0.00000 -0.00007 -0.00007 2.03514 R16 2.04748 -0.00007 0.00000 -0.00022 -0.00016 2.04732 R17 2.05033 -0.00001 0.00000 0.00001 0.00001 2.05034 R18 8.30747 -0.00010 0.00000 0.01748 0.01747 8.32494 R19 5.50782 -0.00009 0.00000 0.00988 0.00986 5.51768 A1 1.95773 0.00000 0.00000 0.00054 0.00056 1.95829 A2 1.91152 0.00002 0.00000 0.00075 0.00077 1.91229 A3 1.91048 0.00002 0.00000 -0.00154 -0.00154 1.90895 A4 1.90024 0.00000 0.00000 0.00095 0.00094 1.90118 A5 1.91265 -0.00002 0.00000 -0.00033 -0.00034 1.91231 A6 1.86908 -0.00001 0.00000 -0.00040 -0.00042 1.86866 A7 2.17585 0.00002 0.00000 -0.00221 -0.00218 2.17367 A8 0.60442 0.00002 0.00000 -0.00538 -0.00538 0.59904 A9 2.01926 -0.00006 0.00000 0.00113 0.00111 2.02037 A10 1.97430 0.00005 0.00000 0.00472 0.00472 1.97902 A11 2.08790 0.00005 0.00000 0.00108 0.00107 2.08898 A12 2.01442 -0.00007 0.00000 -0.00252 -0.00253 2.01190 A13 0.86715 -0.00005 0.00000 -0.00449 -0.00449 0.86265 A14 2.12962 -0.00004 0.00000 0.00045 0.00047 2.13010 A15 2.12447 0.00006 0.00000 -0.00050 -0.00051 2.12396 A16 2.66163 -0.00005 0.00000 0.00221 0.00220 2.66384 A17 1.36458 0.00009 0.00000 0.00221 0.00221 1.36678 A18 2.02909 -0.00002 0.00000 0.00005 0.00003 2.02913 A19 0.26800 -0.00001 0.00000 0.00081 0.00084 0.26883 A20 2.02671 -0.00004 0.00000 -0.00392 -0.00393 2.02278 A21 2.18617 0.00005 0.00000 0.00385 0.00386 2.19003 A22 2.12729 -0.00005 0.00000 0.00012 0.00012 2.12742 A23 2.12555 0.00005 0.00000 -0.00034 -0.00035 2.12521 A24 2.03034 0.00001 0.00000 0.00022 0.00022 2.03056 A25 2.64559 0.00003 0.00000 -0.00240 -0.00241 2.64318 A26 0.61251 -0.00001 0.00000 -0.00476 -0.00475 0.60776 A27 1.46165 0.00000 0.00000 0.00451 0.00452 1.46617 A28 2.18140 0.00002 0.00000 0.00214 0.00212 2.18352 A29 2.09076 -0.00001 0.00000 -0.00075 -0.00075 2.09001 A30 2.01089 -0.00001 0.00000 -0.00135 -0.00133 2.00956 A31 1.94616 0.00002 0.00000 -0.00027 -0.00026 1.94590 A32 1.92249 0.00000 0.00000 0.00104 0.00107 1.92356 A33 1.90164 -0.00003 0.00000 -0.00004 -0.00005 1.90159 A34 1.91411 -0.00001 0.00000 0.00087 0.00084 1.91496 A35 1.90185 0.00001 0.00000 -0.00121 -0.00123 1.90062 A36 1.87608 0.00001 0.00000 -0.00043 -0.00041 1.87567 A37 0.74869 0.00005 0.00000 0.00192 0.00193 0.75062 A38 1.27960 -0.00001 0.00000 -0.00466 -0.00466 1.27494 A39 0.68551 0.00002 0.00000 -0.00629 -0.00629 0.67922 A40 0.69338 0.00003 0.00000 -0.00518 -0.00515 0.68823 D1 2.02466 0.00007 0.00000 0.00601 0.00599 2.03065 D2 0.61586 -0.00002 0.00000 -0.00184 -0.00188 0.61398 D3 -1.09690 0.00001 0.00000 0.00573 0.00573 -1.09117 D4 -2.14659 0.00007 0.00000 0.00809 0.00809 -2.13850 D5 2.72780 -0.00001 0.00000 0.00024 0.00021 2.72801 D6 1.01504 0.00002 0.00000 0.00782 0.00782 1.02286 D7 -0.10231 0.00008 0.00000 0.00714 0.00713 -0.09518 D8 -1.51110 0.00000 0.00000 -0.00070 -0.00074 -1.51184 D9 3.05933 0.00003 0.00000 0.00687 0.00686 3.06619 D10 -2.12433 0.00001 0.00000 -0.01416 -0.01413 -2.13846 D11 2.02947 0.00001 0.00000 -0.01580 -0.01576 2.01371 D12 -0.02446 0.00002 0.00000 -0.01585 -0.01585 -0.04031 D13 2.04043 -0.00001 0.00000 -0.01611 -0.01611 2.02432 D14 -0.08895 0.00000 0.00000 -0.01775 -0.01774 -0.10670 D15 -2.14288 0.00000 0.00000 -0.01781 -0.01783 -2.16071 D16 0.00139 0.00002 0.00000 -0.01598 -0.01595 -0.01455 D17 -2.12799 0.00003 0.00000 -0.01762 -0.01758 -2.14557 D18 2.10127 0.00003 0.00000 -0.01768 -0.01767 2.08360 D19 2.63568 -0.00002 0.00000 -0.00423 -0.00429 2.63139 D20 0.48187 -0.00002 0.00000 -0.00367 -0.00375 0.47812 D21 -1.57669 0.00001 0.00000 -0.00440 -0.00444 -1.58113 D22 -0.55312 -0.00005 0.00000 0.00354 0.00356 -0.54955 D23 -3.12383 -0.00002 0.00000 0.00014 0.00016 -3.12367 D24 0.01992 -0.00005 0.00000 -0.00008 -0.00007 0.01985 D25 0.10271 -0.00001 0.00000 0.00007 0.00008 0.10279 D26 -2.46800 0.00003 0.00000 -0.00332 -0.00333 -2.47133 D27 0.67575 -0.00001 0.00000 -0.00355 -0.00356 0.67219 D28 2.56770 0.00000 0.00000 0.00382 0.00384 2.57154 D29 -0.00301 0.00004 0.00000 0.00043 0.00044 -0.00258 D30 3.14074 0.00000 0.00000 0.00020 0.00020 3.14095 D31 -0.31029 -0.00004 0.00000 -0.01438 -0.01440 -0.32469 D32 -1.31718 0.00000 0.00000 -0.01411 -0.01415 -1.33134 D33 2.27219 -0.00001 0.00000 -0.00864 -0.00867 2.26353 D34 -2.37056 0.00000 0.00000 -0.00533 -0.00532 -2.37588 D35 2.90573 0.00004 0.00000 -0.00505 -0.00507 2.90066 D36 0.21192 0.00003 0.00000 0.00041 0.00042 0.21234 D37 1.41780 -0.00006 0.00000 -0.01022 -0.01021 1.40759 D38 0.41091 -0.00002 0.00000 -0.00995 -0.00996 0.40095 D39 -2.28290 -0.00002 0.00000 -0.00448 -0.00447 -2.28737 D40 0.94665 -0.00003 0.00000 -0.00843 -0.00844 0.93821 D41 -2.17599 -0.00008 0.00000 -0.00865 -0.00865 -2.18464 D42 0.27425 -0.00002 0.00000 -0.00213 -0.00213 0.27213 D43 -1.74668 0.00005 0.00000 -0.01319 -0.01318 -1.75986 D44 0.27521 0.00003 0.00000 0.00125 0.00125 0.27646 D45 3.10452 0.00006 0.00000 0.00172 0.00173 3.10625 D46 -0.30036 -0.00008 0.00000 -0.02369 -0.02370 -0.32406 D47 1.72153 -0.00011 0.00000 -0.00926 -0.00927 1.71226 D48 -1.73235 -0.00007 0.00000 -0.00878 -0.00879 -1.74114 D49 1.88553 0.00002 0.00000 -0.01627 -0.01627 1.86926 D50 -2.37577 0.00000 0.00000 -0.00183 -0.00184 -2.37760 D51 0.45354 0.00003 0.00000 -0.00136 -0.00136 0.45218 D52 0.60711 0.00005 0.00000 -0.00847 -0.00848 0.59863 D53 1.24199 0.00004 0.00000 -0.01249 -0.01248 1.22950 D54 -1.88148 0.00001 0.00000 -0.01544 -0.01544 -1.89692 D55 -0.65142 0.00005 0.00000 0.00699 0.00699 -0.64443 D56 -0.01654 0.00004 0.00000 0.00297 0.00298 -0.01356 D57 -3.14001 0.00000 0.00000 0.00003 0.00002 -3.13998 D58 2.49100 0.00007 0.00000 0.00703 0.00702 2.49802 D59 3.12587 0.00006 0.00000 0.00301 0.00301 3.12889 D60 0.00241 0.00002 0.00000 0.00006 0.00006 0.00246 D61 0.60446 -0.00001 0.00000 -0.00270 -0.00275 0.60170 D62 2.73867 0.00000 0.00000 -0.00096 -0.00099 2.73767 D63 -1.49529 0.00001 0.00000 -0.00169 -0.00172 -1.49701 D64 -2.02396 -0.00004 0.00000 0.00054 0.00051 -2.02345 D65 0.11025 -0.00004 0.00000 0.00228 0.00227 0.11252 D66 2.15948 -0.00002 0.00000 0.00155 0.00154 2.16102 D67 1.10024 -0.00001 0.00000 0.00338 0.00335 1.10359 D68 -3.04873 -0.00001 0.00000 0.00511 0.00511 -3.04362 D69 -0.99950 0.00001 0.00000 0.00438 0.00438 -0.99512 D70 0.17578 0.00001 0.00000 -0.00060 -0.00060 0.17518 D71 3.02223 0.00004 0.00000 0.00097 0.00098 3.02320 D72 -0.10295 0.00001 0.00000 -0.00174 -0.00173 -0.10468 D73 0.48870 0.00000 0.00000 -0.00265 -0.00270 0.48600 D74 -1.65955 -0.00001 0.00000 -0.00359 -0.00365 -1.66320 D75 2.55836 -0.00003 0.00000 -0.00237 -0.00240 2.55596 D76 -2.10073 -0.00005 0.00000 -0.00551 -0.00550 -2.10623 D77 -1.54075 0.00000 0.00000 -0.01861 -0.01867 -1.55942 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.024868 0.001800 NO RMS Displacement 0.006548 0.001200 NO Predicted change in Energy=-1.478999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524911 0.496696 -0.616069 2 6 0 1.890609 0.486326 0.026442 3 6 0 2.742629 -0.514204 -0.047538 4 6 0 -2.851141 -0.493662 -0.014639 5 6 0 -1.580844 -0.587535 0.315841 6 6 0 -0.629152 0.576866 0.444912 7 1 0 0.445558 1.345480 -1.287271 8 1 0 2.148520 1.365952 0.591996 9 1 0 -1.147656 -1.555466 0.503681 10 1 0 -1.173254 1.507433 0.336531 11 1 0 -0.195016 0.567337 1.439219 12 1 0 0.403747 -0.396376 -1.217167 13 1 0 3.698753 -0.485178 0.439266 14 1 0 2.518342 -1.406997 -0.602203 15 1 0 -3.318155 0.454017 -0.210973 16 1 0 -3.477851 -1.360689 -0.102026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509324 0.000000 3 C 2.502682 1.316234 0.000000 4 C 3.569349 4.842133 5.593905 0.000000 5 C 2.545234 3.645259 4.339336 1.315934 0.000000 6 C 1.569703 2.555877 3.577967 2.508875 1.509373 7 H 1.085009 2.133579 3.204980 3.983749 3.226890 8 H 2.202529 1.077085 2.072911 5.368685 4.219067 9 H 2.874489 3.691575 4.064774 2.073148 1.076952 10 H 2.193810 3.244390 4.423648 2.634958 2.134349 11 H 2.178875 2.520384 3.465536 3.208492 2.125142 12 H 1.083317 2.129902 2.617686 3.471287 2.515006 13 H 3.485840 2.093712 1.073310 6.565608 5.282031 14 H 2.756448 2.091391 1.074726 5.478208 4.279912 15 H 3.864593 5.214271 6.139809 1.074591 2.092991 16 H 4.442547 5.678761 6.278047 1.073377 2.090698 6 7 8 9 10 6 C 0.000000 7 H 2.178583 0.000000 8 H 2.891323 2.536167 0.000000 9 H 2.195254 3.763154 4.405367 0.000000 10 H 1.083396 2.298589 3.334586 3.067563 0.000000 11 H 1.084994 2.906818 2.616817 2.507797 1.748328 12 H 2.185540 1.743768 3.069707 2.590687 2.919828 13 H 4.456313 4.112848 2.419346 4.963602 5.264742 14 H 3.865084 3.513101 3.041731 3.832044 4.796145 15 H 2.770562 4.014804 5.600081 3.042994 2.451539 16 H 3.488316 4.911343 6.290651 2.415497 3.705350 11 12 13 14 15 11 H 0.000000 12 H 2.888537 0.000000 13 H 4.155614 3.688999 0.000000 14 H 3.927813 2.423024 1.824220 0.000000 15 H 3.534115 3.948183 7.109282 6.138495 0.000000 16 H 4.107277 4.152137 7.250045 6.017196 1.824974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572379 0.456713 -0.610898 2 6 0 1.908220 0.355962 0.084397 3 6 0 2.689126 -0.703058 0.050715 4 6 0 -2.886148 -0.286194 -0.134522 5 6 0 -1.639363 -0.466533 0.245857 6 6 0 -0.612914 0.628771 0.403718 7 1 0 0.579410 1.302378 -1.290638 8 1 0 2.206154 1.220612 0.653369 9 1 0 -1.283646 -1.460821 0.457240 10 1 0 -1.084889 1.594420 0.267673 11 1 0 -0.219026 0.598257 1.414229 12 1 0 0.411152 -0.431377 -1.209962 13 1 0 3.625509 -0.737039 0.574189 14 1 0 2.423351 -1.583114 -0.505973 15 1 0 -3.276694 0.690206 -0.355568 16 1 0 -3.569125 -1.107486 -0.240160 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0616647 1.5023588 1.4282574 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8614164996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002748 -0.000030 -0.000004 Ang= 0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686885201 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348645 0.000002667 -0.000216632 2 6 -0.000085573 -0.000355921 0.000356563 3 6 0.000080612 -0.000143939 -0.000213423 4 6 -0.000051177 0.000183021 0.000069389 5 6 0.000127740 -0.000164413 -0.000049239 6 6 -0.000280409 0.000012360 0.000220200 7 1 -0.000056427 0.000006064 0.000012109 8 1 -0.000184323 0.000023970 -0.000067456 9 1 0.000071009 0.000048291 -0.000093538 10 1 0.000071771 -0.000060050 -0.000171186 11 1 0.000059209 0.000009366 -0.000018655 12 1 -0.000137099 0.000082812 0.000061269 13 1 -0.000013119 0.000312951 0.000022029 14 1 0.000086942 -0.000026742 0.000036789 15 1 0.000025151 0.000028151 0.000039756 16 1 -0.000062953 0.000041412 0.000012026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356563 RMS 0.000141673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116978 RMS 0.000038199 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00049 0.00150 0.00358 0.01052 0.01462 Eigenvalues --- 0.01606 0.01713 0.01987 0.02255 0.02363 Eigenvalues --- 0.02612 0.03056 0.03751 0.04337 0.04887 Eigenvalues --- 0.05791 0.06020 0.06557 0.07165 0.07773 Eigenvalues --- 0.07806 0.09379 0.11009 0.12595 0.14290 Eigenvalues --- 0.14914 0.15412 0.15805 0.24379 0.25151 Eigenvalues --- 0.29151 0.30695 0.31859 0.32854 0.33711 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40778 0.559081000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 R8 D77 D15 1 0.28427 -0.24467 -0.21553 0.21145 0.20552 D18 D14 D17 D49 D12 1 0.20232 0.19764 0.19444 0.19134 0.18939 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01789 -0.00364 -0.00004 -0.00049 2 R2 -0.22488 0.00167 -0.00005 0.00150 3 R3 -0.00170 -0.00031 0.00004 0.00358 4 R4 -0.03941 -0.00103 -0.00005 0.01052 5 R5 -0.02160 -0.00017 -0.00004 0.01462 6 R6 -0.12895 -0.14753 -0.00005 0.01606 7 R7 -0.01404 0.00072 -0.00003 0.01713 8 R8 -0.06140 -0.21553 -0.00006 0.01987 9 R9 -0.00239 -0.00008 0.00005 0.02255 10 R10 -0.00229 0.00027 0.00001 0.02363 11 R11 0.01944 -0.00060 0.00007 0.02612 12 R12 -0.00229 -0.00041 -0.00004 0.03056 13 R13 -0.00240 0.00001 0.00006 0.03751 14 R14 -0.03388 0.00001 0.00000 0.04337 15 R15 -0.02364 -0.00142 -0.00001 0.04887 16 R16 -0.04887 -0.00097 -0.00008 0.05791 17 R17 -0.00169 -0.00018 0.00009 0.06020 18 R18 -0.25166 -0.24467 -0.00018 0.06557 19 R19 -0.34404 -0.10776 0.00003 0.07165 20 A1 0.06280 -0.00739 0.00010 0.07773 21 A2 -0.00895 -0.00879 0.00011 0.07806 22 A3 -0.02602 0.01090 0.00013 0.09379 23 A4 -0.05778 -0.00033 -0.00004 0.11009 24 A5 0.00029 0.00576 0.00017 0.12595 25 A6 0.02812 0.00012 0.00018 0.14290 26 A7 0.04441 0.01676 -0.00004 0.14914 27 A8 0.00403 0.06647 -0.00002 0.15412 28 A9 -0.03679 -0.01429 0.00003 0.15805 29 A10 0.03999 -0.05895 -0.00005 0.24379 30 A11 -0.00735 -0.00260 -0.00010 0.25151 31 A12 -0.02806 0.01989 0.00000 0.29151 32 A13 -0.02389 0.05603 0.00005 0.30695 33 A14 0.01269 -0.00571 -0.00001 0.31859 34 A15 -0.02088 0.00419 0.00001 0.32854 35 A16 -0.02266 -0.04512 0.00000 0.33711 36 A17 -0.00069 -0.02046 0.00001 0.33740 37 A18 0.00825 0.00152 0.00002 0.34986 38 A19 0.02178 -0.04767 0.00000 0.34989 39 A20 -0.00689 0.05799 0.00000 0.35180 40 A21 -0.02054 -0.04762 0.00001 0.35186 41 A22 -0.00063 -0.00285 -0.00004 0.40778 42 A23 -0.01632 0.00137 -0.00003 0.55908 43 A24 0.01696 0.00147 0.000001000.00000 44 A25 0.00878 0.06517 0.000001000.00000 45 A26 0.00025 0.05395 0.000001000.00000 46 A27 -0.01705 -0.06438 0.000001000.00000 47 A28 -0.00205 -0.01853 0.000001000.00000 48 A29 0.01316 0.00626 0.000001000.00000 49 A30 -0.01115 0.01221 0.000001000.00000 50 A31 0.06941 0.00905 0.000001000.00000 51 A32 -0.02310 -0.00401 0.000001000.00000 52 A33 -0.05665 0.00139 0.000001000.00000 53 A34 -0.02974 -0.00953 0.000001000.00000 54 A35 0.04195 0.00807 0.000001000.00000 55 A36 -0.00391 -0.00526 0.000001000.00000 56 A37 0.04620 -0.01806 0.000001000.00000 57 A38 0.03150 0.06186 0.000001000.00000 58 A39 0.04243 0.06435 0.000001000.00000 59 A40 0.02218 0.05606 0.000001000.00000 60 D1 0.04479 -0.06148 0.000001000.00000 61 D2 0.03168 0.02161 0.000001000.00000 62 D3 0.02896 -0.05353 0.000001000.00000 63 D4 0.00697 -0.07286 0.000001000.00000 64 D5 -0.00614 0.01023 0.000001000.00000 65 D6 -0.00886 -0.06491 0.000001000.00000 66 D7 0.02071 -0.07148 0.000001000.00000 67 D8 0.00760 0.01162 0.000001000.00000 68 D9 0.00488 -0.06352 0.000001000.00000 69 D10 0.11187 0.17276 0.000001000.00000 70 D11 0.11848 0.18151 0.000001000.00000 71 D12 0.17042 0.18939 0.000001000.00000 72 D13 0.12200 0.18890 0.000001000.00000 73 D14 0.12861 0.19764 0.000001000.00000 74 D15 0.18054 0.20552 0.000001000.00000 75 D16 0.12107 0.18569 0.000001000.00000 76 D17 0.12768 0.19444 0.000001000.00000 77 D18 0.17961 0.20232 0.000001000.00000 78 D19 0.11465 0.04230 0.000001000.00000 79 D20 0.05323 0.04058 0.000001000.00000 80 D21 0.10588 0.03781 0.000001000.00000 81 D22 -0.00337 -0.06073 0.000001000.00000 82 D23 0.03022 0.00575 0.000001000.00000 83 D24 -0.01132 0.01022 0.000001000.00000 84 D25 0.01591 -0.01569 0.000001000.00000 85 D26 0.04950 0.05079 0.000001000.00000 86 D27 0.00796 0.05525 0.000001000.00000 87 D28 0.01277 -0.06909 0.000001000.00000 88 D29 0.04636 -0.00261 0.000001000.00000 89 D30 0.00482 0.00186 0.000001000.00000 90 D31 0.15260 0.09146 0.000001000.00000 91 D32 0.18423 0.17744 0.000001000.00000 92 D33 0.16597 0.07992 0.000001000.00000 93 D34 0.13103 -0.00438 0.000001000.00000 94 D35 0.16266 0.08160 0.000001000.00000 95 D36 0.14441 -0.01592 0.000001000.00000 96 D37 0.12721 0.05383 0.000001000.00000 97 D38 0.15884 0.13981 0.000001000.00000 98 D39 0.14058 0.04229 0.000001000.00000 99 D40 0.01898 0.09772 0.000001000.00000 100 D41 0.00332 0.10502 0.000001000.00000 101 D42 0.02504 0.02180 0.000001000.00000 102 D43 0.16385 0.13171 0.000001000.00000 103 D44 0.15978 -0.04000 0.000001000.00000 104 D45 0.12307 0.00728 0.000001000.00000 105 D46 0.17112 0.28427 0.000001000.00000 106 D47 0.16706 0.11257 0.000001000.00000 107 D48 0.13035 0.15985 0.000001000.00000 108 D49 0.16417 0.19134 0.000001000.00000 109 D50 0.16011 0.01964 0.000001000.00000 110 D51 0.12340 0.06691 0.000001000.00000 111 D52 0.02528 0.14617 0.000001000.00000 112 D53 0.00987 0.15357 0.000001000.00000 113 D54 0.01327 0.15786 0.000001000.00000 114 D55 0.01058 -0.01951 0.000001000.00000 115 D56 -0.00483 -0.01211 0.000001000.00000 116 D57 -0.00143 -0.00782 0.000001000.00000 117 D58 -0.00656 -0.01241 0.000001000.00000 118 D59 -0.02198 -0.00501 0.000001000.00000 119 D60 -0.01857 -0.00072 0.000001000.00000 120 D61 0.03969 0.03829 0.000001000.00000 121 D62 0.03655 0.03270 0.000001000.00000 122 D63 0.03921 0.02561 0.000001000.00000 123 D64 0.01835 -0.06799 0.000001000.00000 124 D65 0.01521 -0.07359 0.000001000.00000 125 D66 0.01787 -0.08068 0.000001000.00000 126 D67 0.01527 -0.07214 0.000001000.00000 127 D68 0.01213 -0.07774 0.000001000.00000 128 D69 0.01479 -0.08483 0.000001000.00000 129 D70 0.02645 0.00678 0.000001000.00000 130 D71 0.03560 0.03625 0.000001000.00000 131 D72 0.03862 0.04039 0.000001000.00000 132 D73 0.03864 0.03339 0.000001000.00000 133 D74 -0.01320 0.03111 0.000001000.00000 134 D75 -0.04477 0.02972 0.000001000.00000 135 D76 0.14545 0.04916 0.000001000.00000 136 D77 0.16536 0.21145 0.000001000.00000 RFO step: Lambda0=2.697072930D-06 Lambda=-5.31021575D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00745966 RMS(Int)= 0.00007274 Iteration 2 RMS(Cart)= 0.00004134 RMS(Int)= 0.00005034 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85221 -0.00002 0.00000 0.00005 0.00009 2.85230 R2 2.96631 0.00009 0.00000 0.00008 0.00008 2.96639 R3 2.05037 0.00000 0.00000 -0.00003 -0.00003 2.05034 R4 2.04717 -0.00002 0.00000 -0.00006 -0.00002 2.04715 R5 2.48732 -0.00004 0.00000 -0.00005 -0.00016 2.48717 R6 6.88854 -0.00004 0.00000 -0.01114 -0.01111 6.87744 R7 2.03540 0.00002 0.00000 0.00002 0.00001 2.03540 R8 10.57095 0.00007 0.00000 -0.00941 -0.00947 10.56148 R9 2.02826 0.00001 0.00000 0.00001 0.00001 2.02827 R10 2.03094 -0.00001 0.00000 -0.00004 -0.00004 2.03090 R11 2.48676 0.00000 0.00000 0.00002 0.00007 2.48683 R12 2.03068 0.00001 0.00000 0.00000 0.00000 2.03068 R13 2.02839 0.00000 0.00000 -0.00002 -0.00002 2.02837 R14 2.85230 -0.00005 0.00000 0.00001 0.00005 2.85235 R15 2.03514 0.00002 0.00000 0.00000 -0.00001 2.03514 R16 2.04732 -0.00002 0.00000 -0.00006 -0.00003 2.04729 R17 2.05034 0.00001 0.00000 0.00007 0.00007 2.05041 R18 8.32494 -0.00011 0.00000 -0.02379 -0.02377 8.30117 R19 5.51768 -0.00007 0.00000 -0.00721 -0.00722 5.51046 A1 1.95829 -0.00002 0.00000 -0.00091 -0.00086 1.95742 A2 1.91229 0.00004 0.00000 -0.00042 -0.00041 1.91188 A3 1.90895 0.00004 0.00000 0.00046 0.00043 1.90938 A4 1.90118 -0.00003 0.00000 0.00037 0.00035 1.90153 A5 1.91231 -0.00003 0.00000 0.00039 0.00038 1.91269 A6 1.86866 0.00000 0.00000 0.00015 0.00015 1.86881 A7 2.17367 0.00005 0.00000 0.00095 0.00103 2.17470 A8 0.59904 0.00003 0.00000 0.00546 0.00545 0.60449 A9 2.02037 -0.00006 0.00000 -0.00085 -0.00087 2.01950 A10 1.97902 0.00007 0.00000 -0.00322 -0.00316 1.97587 A11 2.08898 0.00001 0.00000 -0.00010 -0.00017 2.08881 A12 2.01190 -0.00007 0.00000 -0.00033 -0.00035 2.01155 A13 0.86265 -0.00006 0.00000 0.00320 0.00315 0.86581 A14 2.13010 -0.00002 0.00000 -0.00034 -0.00025 2.12984 A15 2.12396 0.00005 0.00000 0.00021 0.00016 2.12413 A16 2.66384 -0.00004 0.00000 -0.00621 -0.00621 2.65763 A17 1.36678 0.00010 0.00000 0.00041 0.00042 1.36721 A18 2.02913 -0.00004 0.00000 0.00013 0.00009 2.02921 A19 0.26883 0.00000 0.00000 -0.00882 -0.00873 0.26011 A20 2.02278 -0.00004 0.00000 0.00589 0.00584 2.02862 A21 2.19003 0.00006 0.00000 -0.00347 -0.00347 2.18656 A22 2.12742 -0.00003 0.00000 -0.00020 -0.00015 2.12727 A23 2.12521 0.00005 0.00000 0.00024 0.00019 2.12540 A24 2.03056 -0.00002 0.00000 -0.00004 -0.00004 2.03052 A25 2.64318 0.00002 0.00000 0.00987 0.00975 2.65292 A26 0.60776 0.00002 0.00000 0.00392 0.00396 0.61172 A27 1.46617 0.00000 0.00000 -0.00693 -0.00690 1.45926 A28 2.18352 0.00000 0.00000 -0.00101 -0.00109 2.18243 A29 2.09001 -0.00001 0.00000 0.00032 0.00040 2.09041 A30 2.00956 0.00002 0.00000 0.00071 0.00071 2.01027 A31 1.94590 0.00000 0.00000 0.00120 0.00120 1.94710 A32 1.92356 -0.00004 0.00000 0.00008 0.00009 1.92364 A33 1.90159 -0.00002 0.00000 -0.00015 -0.00014 1.90145 A34 1.91496 0.00003 0.00000 -0.00058 -0.00058 1.91438 A35 1.90062 0.00001 0.00000 -0.00024 -0.00026 1.90036 A36 1.87567 0.00003 0.00000 -0.00037 -0.00036 1.87531 A37 0.75062 0.00004 0.00000 -0.00072 -0.00068 0.74994 A38 1.27494 -0.00002 0.00000 0.00577 0.00575 1.28069 A39 0.67922 0.00004 0.00000 0.00430 0.00431 0.68353 A40 0.68823 0.00004 0.00000 0.00402 0.00404 0.69227 D1 2.03065 0.00007 0.00000 -0.00162 -0.00161 2.02904 D2 0.61398 -0.00002 0.00000 0.00128 0.00126 0.61525 D3 -1.09117 0.00001 0.00000 -0.00091 -0.00090 -1.09207 D4 -2.13850 0.00005 0.00000 -0.00204 -0.00203 -2.14053 D5 2.72801 -0.00004 0.00000 0.00086 0.00085 2.72887 D6 1.02286 -0.00001 0.00000 -0.00133 -0.00131 1.02155 D7 -0.09518 0.00009 0.00000 -0.00182 -0.00183 -0.09700 D8 -1.51184 0.00000 0.00000 0.00108 0.00105 -1.51079 D9 3.06619 0.00003 0.00000 -0.00112 -0.00111 3.06508 D10 -2.13846 0.00003 0.00000 0.01359 0.01363 -2.12482 D11 2.01371 0.00002 0.00000 0.01345 0.01349 2.02720 D12 -0.04031 0.00002 0.00000 0.01395 0.01396 -0.02634 D13 2.02432 0.00001 0.00000 0.01446 0.01447 2.03879 D14 -0.10670 0.00000 0.00000 0.01432 0.01433 -0.09237 D15 -2.16071 0.00000 0.00000 0.01481 0.01480 -2.14591 D16 -0.01455 0.00004 0.00000 0.01384 0.01387 -0.00068 D17 -2.14557 0.00004 0.00000 0.01370 0.01373 -2.13184 D18 2.08360 0.00004 0.00000 0.01419 0.01420 2.09780 D19 2.63139 -0.00002 0.00000 0.00213 0.00212 2.63352 D20 0.47812 0.00000 0.00000 0.00271 0.00267 0.48079 D21 -1.58113 0.00005 0.00000 0.00197 0.00196 -1.57917 D22 -0.54955 -0.00006 0.00000 -0.00789 -0.00785 -0.55741 D23 -3.12367 -0.00003 0.00000 0.00073 0.00076 -3.12291 D24 0.01985 -0.00005 0.00000 0.00066 0.00066 0.02051 D25 0.10279 0.00000 0.00000 -0.00319 -0.00316 0.09963 D26 -2.47133 0.00004 0.00000 0.00543 0.00546 -2.46588 D27 0.67219 0.00001 0.00000 0.00536 0.00535 0.67755 D28 2.57154 0.00000 0.00000 -0.00863 -0.00861 2.56294 D29 -0.00258 0.00004 0.00000 -0.00001 0.00001 -0.00257 D30 3.14095 0.00001 0.00000 -0.00007 -0.00010 3.14085 D31 -0.32469 -0.00001 0.00000 -0.00574 -0.00584 -0.33053 D32 -1.33134 -0.00001 0.00000 0.01403 0.01399 -1.31735 D33 2.26353 -0.00002 0.00000 -0.00028 -0.00025 2.26328 D34 -2.37588 0.00001 0.00000 -0.01052 -0.01065 -2.38652 D35 2.90066 0.00001 0.00000 0.00924 0.00919 2.90985 D36 0.21234 0.00000 0.00000 -0.00506 -0.00506 0.20729 D37 1.40759 -0.00002 0.00000 -0.00550 -0.00559 1.40201 D38 0.40095 -0.00001 0.00000 0.01427 0.01424 0.41519 D39 -2.28737 -0.00003 0.00000 -0.00004 0.00000 -2.28737 D40 0.93821 -0.00001 0.00000 0.00673 0.00670 0.94491 D41 -2.18464 -0.00006 0.00000 0.00738 0.00737 -2.17727 D42 0.27213 -0.00001 0.00000 0.00080 0.00079 0.27292 D43 -1.75986 0.00000 0.00000 0.00448 0.00459 -1.75527 D44 0.27646 0.00001 0.00000 -0.00750 -0.00748 0.26898 D45 3.10625 0.00003 0.00000 0.00171 0.00170 3.10795 D46 -0.32406 -0.00012 0.00000 0.01725 0.01730 -0.30676 D47 1.71226 -0.00011 0.00000 0.00527 0.00523 1.71749 D48 -1.74114 -0.00009 0.00000 0.01448 0.01441 -1.72673 D49 1.86926 -0.00002 0.00000 0.01145 0.01153 1.88079 D50 -2.37760 -0.00001 0.00000 -0.00053 -0.00054 -2.37814 D51 0.45218 0.00001 0.00000 0.00868 0.00864 0.46083 D52 0.59863 -0.00002 0.00000 0.01592 0.01612 0.61475 D53 1.22950 -0.00001 0.00000 0.01038 0.01037 1.23987 D54 -1.89692 -0.00002 0.00000 0.00884 0.00892 -1.88800 D55 -0.64443 0.00000 0.00000 0.00698 0.00710 -0.63733 D56 -0.01356 0.00002 0.00000 0.00145 0.00135 -0.01221 D57 -3.13998 0.00001 0.00000 -0.00009 -0.00010 -3.14008 D58 2.49802 0.00002 0.00000 0.00696 0.00712 2.50514 D59 3.12889 0.00004 0.00000 0.00143 0.00137 3.13025 D60 0.00246 0.00003 0.00000 -0.00011 -0.00008 0.00238 D61 0.60170 0.00000 0.00000 0.00345 0.00337 0.60507 D62 2.73767 -0.00003 0.00000 0.00397 0.00389 2.74156 D63 -1.49701 0.00003 0.00000 0.00305 0.00297 -1.49405 D64 -2.02345 -0.00002 0.00000 -0.01435 -0.01427 -2.03772 D65 0.11252 -0.00005 0.00000 -0.01384 -0.01375 0.09877 D66 2.16102 0.00001 0.00000 -0.01476 -0.01467 2.14635 D67 1.10359 -0.00001 0.00000 -0.01288 -0.01288 1.09072 D68 -3.04362 -0.00005 0.00000 -0.01237 -0.01236 -3.05598 D69 -0.99512 0.00001 0.00000 -0.01328 -0.01328 -1.00840 D70 0.17518 0.00001 0.00000 0.00022 0.00023 0.17541 D71 3.02320 0.00001 0.00000 0.00832 0.00827 3.03148 D72 -0.10468 0.00001 0.00000 0.00694 0.00698 -0.09770 D73 0.48600 -0.00001 0.00000 0.00248 0.00244 0.48844 D74 -1.66320 0.00000 0.00000 0.00130 0.00126 -1.66193 D75 2.55596 -0.00004 0.00000 0.00212 0.00210 2.55806 D76 -2.10623 -0.00005 0.00000 -0.00060 -0.00057 -2.10679 D77 -1.55942 0.00000 0.00000 0.01498 0.01494 -1.54447 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.026814 0.001800 NO RMS Displacement 0.007451 0.001200 NO Predicted change in Energy=-1.269051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527203 0.502708 -0.619821 2 6 0 1.889947 0.483655 0.028847 3 6 0 2.738585 -0.519692 -0.044386 4 6 0 -2.850145 -0.498533 -0.006982 5 6 0 -1.576601 -0.587708 0.312267 6 6 0 -0.630492 0.581702 0.437347 7 1 0 0.454437 1.355687 -1.286409 8 1 0 2.148160 1.360007 0.599333 9 1 0 -1.137253 -1.554022 0.494013 10 1 0 -1.179155 1.508868 0.323137 11 1 0 -0.199139 0.579468 1.432946 12 1 0 0.405014 -0.386425 -1.226500 13 1 0 3.692053 -0.495911 0.447895 14 1 0 2.514175 -1.409541 -0.603676 15 1 0 -3.322813 0.447671 -0.196784 16 1 0 -3.473976 -1.367933 -0.091227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509372 0.000000 3 C 2.503325 1.316151 0.000000 4 C 3.575547 4.840914 5.588895 0.000000 5 C 2.546328 3.639382 4.330434 1.315973 0.000000 6 C 1.569745 2.555210 3.577124 2.508225 1.509400 7 H 1.084993 2.133314 3.205777 3.999416 3.233832 8 H 2.201999 1.077090 2.072738 5.367014 4.213057 9 H 2.870745 3.678647 4.047447 2.073416 1.076950 10 H 2.193897 3.249162 4.427055 2.632650 2.133943 11 H 2.178834 2.518919 3.467115 3.203641 2.125000 12 H 1.083304 2.130249 2.619296 3.477909 2.516966 13 H 3.486192 2.093499 1.073316 6.557993 5.271199 14 H 2.757719 2.091395 1.074707 5.473747 4.271862 15 H 3.873579 5.217765 6.139997 1.074589 2.092940 16 H 4.448386 5.675778 6.270376 1.073367 2.090834 6 7 8 9 10 6 C 0.000000 7 H 2.178866 0.000000 8 H 2.890140 2.534708 0.000000 9 H 2.195753 3.764278 4.392789 0.000000 10 H 1.083379 2.298418 3.342075 3.067939 0.000000 11 H 1.085030 2.902511 2.610357 2.512654 1.748111 12 H 2.185848 1.743843 3.069569 2.588829 2.916008 13 H 4.454858 4.113197 2.418878 4.944079 5.269096 14 H 3.864933 3.514987 3.041643 3.815589 4.797580 15 H 2.769237 4.034773 5.603365 3.043131 2.447800 16 H 3.487960 4.927371 6.287045 2.416073 3.703226 11 12 13 14 15 11 H 0.000000 12 H 2.893200 0.000000 13 H 4.155496 3.690558 0.000000 14 H 3.932691 2.425538 1.824258 0.000000 15 H 3.525724 3.956352 7.107342 6.138829 0.000000 16 H 4.103661 4.159178 7.238995 6.010182 1.824941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575188 0.466663 -0.611385 2 6 0 1.907043 0.353412 0.089714 3 6 0 2.684538 -0.707816 0.050338 4 6 0 -2.885858 -0.290475 -0.129270 5 6 0 -1.635151 -0.468537 0.239255 6 6 0 -0.613989 0.631321 0.399973 7 1 0 0.588961 1.320246 -1.281023 8 1 0 2.204542 1.211310 0.669047 9 1 0 -1.272837 -1.462897 0.438745 10 1 0 -1.090649 1.594624 0.263759 11 1 0 -0.222699 0.602109 1.411570 12 1 0 0.413761 -0.413755 -1.221593 13 1 0 3.617542 -0.749898 0.579242 14 1 0 2.419341 -1.581532 -0.516484 15 1 0 -3.282498 0.686160 -0.338085 16 1 0 -3.566086 -1.113772 -0.236929 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0059927 1.5051454 1.4292472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8767612584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002565 0.000146 -0.000022 Ang= -0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686888620 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364365 -0.000010575 -0.000160752 2 6 -0.000170251 -0.000295360 0.000415980 3 6 0.000099780 -0.000215695 -0.000246712 4 6 -0.000020764 0.000092291 0.000045520 5 6 0.000104512 -0.000071858 -0.000078513 6 6 -0.000240312 0.000009430 0.000207900 7 1 -0.000060605 0.000026834 0.000027805 8 1 -0.000157342 0.000026783 -0.000065030 9 1 0.000077907 0.000073157 -0.000059819 10 1 0.000053277 -0.000056355 -0.000186115 11 1 0.000082077 0.000027879 -0.000012433 12 1 -0.000170714 0.000086833 0.000038605 13 1 -0.000006377 0.000300554 0.000000805 14 1 0.000078349 -0.000040840 0.000031408 15 1 0.000025041 0.000019853 0.000023952 16 1 -0.000058943 0.000027070 0.000017399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415980 RMS 0.000140037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109392 RMS 0.000036198 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00053 0.00124 0.00321 0.01044 0.01462 Eigenvalues --- 0.01610 0.01701 0.01996 0.02251 0.02362 Eigenvalues --- 0.02602 0.03068 0.03726 0.04341 0.04838 Eigenvalues --- 0.05778 0.06014 0.06520 0.07139 0.07743 Eigenvalues --- 0.07783 0.09377 0.10968 0.12571 0.14294 Eigenvalues --- 0.14902 0.15434 0.15825 0.24398 0.25139 Eigenvalues --- 0.29140 0.30700 0.31843 0.32830 0.33711 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40753 0.559031000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 D77 D15 D18 1 0.26515 -0.26071 0.21273 0.20722 0.20472 D14 D17 R8 D13 D12 1 0.20003 0.19753 -0.19555 0.19152 0.19059 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01755 -0.00295 0.00003 -0.00053 2 R2 -0.22425 0.00019 -0.00007 0.00124 3 R3 -0.00170 -0.00001 0.00004 0.00321 4 R4 -0.03883 -0.00062 -0.00005 0.01044 5 R5 -0.02177 -0.00030 -0.00003 0.01462 6 R6 -0.12925 -0.14935 -0.00006 0.01610 7 R7 -0.01401 0.00067 -0.00003 0.01701 8 R8 -0.06274 -0.19555 -0.00007 0.01996 9 R9 -0.00239 0.00000 0.00005 0.02251 10 R10 -0.00229 0.00011 0.00001 0.02362 11 R11 0.01936 0.00008 0.00009 0.02602 12 R12 -0.00229 -0.00037 -0.00005 0.03068 13 R13 -0.00239 0.00012 0.00005 0.03726 14 R14 -0.03358 0.00082 0.00001 0.04341 15 R15 -0.02367 -0.00146 -0.00003 0.04838 16 R16 -0.04819 -0.00048 -0.00007 0.05778 17 R17 -0.00170 0.00029 0.00008 0.06014 18 R18 -0.25170 -0.26071 -0.00018 0.06520 19 R19 -0.34361 -0.11200 0.00002 0.07139 20 A1 0.06310 -0.00703 0.00012 0.07743 21 A2 -0.00848 -0.00896 0.00008 0.07783 22 A3 -0.02624 0.01220 0.00014 0.09377 23 A4 -0.05789 -0.00109 -0.00003 0.10968 24 A5 0.00010 0.00478 0.00013 0.12571 25 A6 0.02784 0.00035 0.00016 0.14294 26 A7 0.04397 0.01768 -0.00004 0.14902 27 A8 0.00423 0.06719 -0.00001 0.15434 28 A9 -0.03681 -0.01501 0.00002 0.15825 29 A10 0.03966 -0.05037 -0.00005 0.24398 30 A11 -0.00688 -0.00268 -0.00006 0.25139 31 A12 -0.02822 0.01373 -0.00002 0.29140 32 A13 -0.02407 0.04921 0.00004 0.30700 33 A14 0.01303 -0.00823 0.00000 0.31843 34 A15 -0.02106 0.00557 -0.00001 0.32830 35 A16 -0.02248 -0.04927 -0.00001 0.33711 36 A17 -0.00075 -0.01239 0.00002 0.33740 37 A18 0.00809 0.00265 0.00000 0.34986 38 A19 0.02309 -0.05491 0.00000 0.34989 39 A20 -0.00740 0.05821 -0.00001 0.35180 40 A21 -0.01990 -0.04568 0.00001 0.35186 41 A22 -0.00062 -0.00285 -0.00001 0.40753 42 A23 -0.01631 0.00187 0.00004 0.55903 43 A24 0.01694 0.00098 0.000001000.00000 44 A25 0.00732 0.07350 0.000001000.00000 45 A26 0.00109 0.05456 0.000001000.00000 46 A27 -0.01678 -0.06809 0.000001000.00000 47 A28 -0.00331 -0.01930 0.000001000.00000 48 A29 0.01380 0.00725 0.000001000.00000 49 A30 -0.01053 0.01205 0.000001000.00000 50 A31 0.06906 0.00975 0.000001000.00000 51 A32 -0.02261 -0.00384 0.000001000.00000 52 A33 -0.05681 0.00060 0.000001000.00000 53 A34 -0.02981 -0.00980 0.000001000.00000 54 A35 0.04157 0.00738 0.000001000.00000 55 A36 -0.00345 -0.00439 0.000001000.00000 56 A37 0.04644 -0.01421 0.000001000.00000 57 A38 0.03131 0.06377 0.000001000.00000 58 A39 0.04268 0.06520 0.000001000.00000 59 A40 0.02305 0.05786 0.000001000.00000 60 D1 0.04431 -0.04515 0.000001000.00000 61 D2 0.03076 0.02055 0.000001000.00000 62 D3 0.02850 -0.04416 0.000001000.00000 63 D4 0.00686 -0.05735 0.000001000.00000 64 D5 -0.00669 0.00835 0.000001000.00000 65 D6 -0.00895 -0.05636 0.000001000.00000 66 D7 0.02041 -0.05504 0.000001000.00000 67 D8 0.00686 0.01067 0.000001000.00000 68 D9 0.00459 -0.05404 0.000001000.00000 69 D10 0.11301 0.17489 0.000001000.00000 70 D11 0.11960 0.18340 0.000001000.00000 71 D12 0.17075 0.19059 0.000001000.00000 72 D13 0.12237 0.19152 0.000001000.00000 73 D14 0.12896 0.20003 0.000001000.00000 74 D15 0.18012 0.20722 0.000001000.00000 75 D16 0.12200 0.18902 0.000001000.00000 76 D17 0.12859 0.19753 0.000001000.00000 77 D18 0.17975 0.20472 0.000001000.00000 78 D19 0.11377 0.04194 0.000001000.00000 79 D20 0.05224 0.03956 0.000001000.00000 80 D21 0.10529 0.03809 0.000001000.00000 81 D22 -0.00341 -0.06850 0.000001000.00000 82 D23 0.03024 -0.00031 0.000001000.00000 83 D24 -0.01138 0.00311 0.000001000.00000 84 D25 0.01608 -0.01815 0.000001000.00000 85 D26 0.04973 0.05004 0.000001000.00000 86 D27 0.00811 0.05346 0.000001000.00000 87 D28 0.01269 -0.06965 0.000001000.00000 88 D29 0.04634 -0.00146 0.000001000.00000 89 D30 0.00473 0.00196 0.000001000.00000 90 D31 0.15334 0.06497 0.000001000.00000 91 D32 0.18353 0.17779 0.000001000.00000 92 D33 0.16611 0.06824 0.000001000.00000 93 D34 0.13212 -0.01886 0.000001000.00000 94 D35 0.16231 0.09396 0.000001000.00000 95 D36 0.14489 -0.01558 0.000001000.00000 96 D37 0.12820 0.03546 0.000001000.00000 97 D38 0.15839 0.14828 0.000001000.00000 98 D39 0.14097 0.03874 0.000001000.00000 99 D40 0.01915 0.09563 0.000001000.00000 100 D41 0.00351 0.09630 0.000001000.00000 101 D42 0.02512 0.02017 0.000001000.00000 102 D43 0.16334 0.13176 0.000001000.00000 103 D44 0.16030 -0.03882 0.000001000.00000 104 D45 0.12263 0.01626 0.000001000.00000 105 D46 0.17060 0.26515 0.000001000.00000 106 D47 0.16757 0.09457 0.000001000.00000 107 D48 0.12990 0.14966 0.000001000.00000 108 D49 0.16385 0.19048 0.000001000.00000 109 D50 0.16082 0.01990 0.000001000.00000 110 D51 0.12315 0.07499 0.000001000.00000 111 D52 0.02386 0.15976 0.000001000.00000 112 D53 0.00891 0.15231 0.000001000.00000 113 D54 0.01279 0.15319 0.000001000.00000 114 D55 0.00951 0.00014 0.000001000.00000 115 D56 -0.00544 -0.00731 0.000001000.00000 116 D57 -0.00157 -0.00643 0.000001000.00000 117 D58 -0.00685 0.00557 0.000001000.00000 118 D59 -0.02181 -0.00188 0.000001000.00000 119 D60 -0.01793 -0.00101 0.000001000.00000 120 D61 0.03826 0.03733 0.000001000.00000 121 D62 0.03543 0.03221 0.000001000.00000 122 D63 0.03836 0.02562 0.000001000.00000 123 D64 0.01862 -0.08597 0.000001000.00000 124 D65 0.01579 -0.09108 0.000001000.00000 125 D66 0.01873 -0.09767 0.000001000.00000 126 D67 0.01507 -0.08683 0.000001000.00000 127 D68 0.01224 -0.09194 0.000001000.00000 128 D69 0.01518 -0.09853 0.000001000.00000 129 D70 0.02662 0.00708 0.000001000.00000 130 D71 0.03449 0.04802 0.000001000.00000 131 D72 0.03796 0.04905 0.000001000.00000 132 D73 0.03813 0.03316 0.000001000.00000 133 D74 -0.01353 0.03007 0.000001000.00000 134 D75 -0.04488 0.02915 0.000001000.00000 135 D76 0.14570 0.04301 0.000001000.00000 136 D77 0.16486 0.21273 0.000001000.00000 RFO step: Lambda0=1.209481573D-06 Lambda=-7.54590013D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00550386 RMS(Int)= 0.00005341 Iteration 2 RMS(Cart)= 0.00003429 RMS(Int)= 0.00001487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85230 -0.00003 0.00000 0.00052 0.00055 2.85284 R2 2.96639 0.00006 0.00000 -0.00072 -0.00072 2.96566 R3 2.05034 0.00001 0.00000 0.00007 0.00007 2.05041 R4 2.04715 -0.00001 0.00000 0.00018 0.00019 2.04734 R5 2.48717 0.00003 0.00000 0.00013 0.00017 2.48733 R6 6.87744 -0.00006 0.00000 0.00716 0.00715 6.88459 R7 2.03540 0.00003 0.00000 -0.00004 -0.00003 2.03538 R8 10.56148 0.00006 0.00000 0.02140 0.02139 10.58287 R9 2.02827 0.00000 0.00000 0.00001 0.00001 2.02828 R10 2.03090 0.00000 0.00000 -0.00003 -0.00003 2.03087 R11 2.48683 -0.00002 0.00000 0.00011 0.00013 2.48696 R12 2.03068 0.00000 0.00000 0.00004 0.00004 2.03072 R13 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R14 2.85235 -0.00003 0.00000 0.00013 0.00015 2.85250 R15 2.03514 0.00000 0.00000 0.00013 0.00013 2.03527 R16 2.04729 0.00000 0.00000 0.00016 0.00017 2.04746 R17 2.05041 0.00002 0.00000 0.00022 0.00022 2.05063 R18 8.30117 -0.00011 0.00000 0.00413 0.00411 8.30528 R19 5.51046 -0.00008 0.00000 0.00625 0.00624 5.51670 A1 1.95742 -0.00002 0.00000 0.00007 0.00008 1.95750 A2 1.91188 0.00004 0.00000 0.00069 0.00070 1.91258 A3 1.90938 0.00005 0.00000 -0.00086 -0.00085 1.90853 A4 1.90153 -0.00003 0.00000 0.00041 0.00040 1.90193 A5 1.91269 -0.00004 0.00000 -0.00043 -0.00043 1.91227 A6 1.86881 0.00000 0.00000 0.00012 0.00011 1.86892 A7 2.17470 0.00004 0.00000 -0.00136 -0.00134 2.17336 A8 0.60449 0.00002 0.00000 -0.00286 -0.00286 0.60163 A9 2.01950 -0.00005 0.00000 0.00096 0.00094 2.02044 A10 1.97587 0.00006 0.00000 0.00529 0.00529 1.98116 A11 2.08881 0.00002 0.00000 0.00042 0.00042 2.08922 A12 2.01155 -0.00006 0.00000 -0.00375 -0.00375 2.00780 A13 0.86581 -0.00005 0.00000 -0.00468 -0.00467 0.86113 A14 2.12984 -0.00002 0.00000 -0.00005 -0.00006 2.12979 A15 2.12413 0.00006 0.00000 -0.00011 -0.00011 2.12402 A16 2.65763 -0.00003 0.00000 -0.00130 -0.00131 2.65632 A17 1.36721 0.00010 0.00000 0.00413 0.00412 1.37133 A18 2.02921 -0.00004 0.00000 0.00016 0.00017 2.02938 A19 0.26011 0.00000 0.00000 -0.00499 -0.00498 0.25513 A20 2.02862 -0.00003 0.00000 -0.00093 -0.00091 2.02771 A21 2.18656 0.00005 0.00000 0.00259 0.00256 2.18912 A22 2.12727 -0.00003 0.00000 0.00014 0.00011 2.12738 A23 2.12540 0.00004 0.00000 0.00004 0.00007 2.12547 A24 2.03052 -0.00001 0.00000 -0.00018 -0.00018 2.03033 A25 2.65292 0.00001 0.00000 0.00391 0.00392 2.65685 A26 0.61172 0.00001 0.00000 -0.00287 -0.00287 0.60885 A27 1.45926 -0.00001 0.00000 0.00031 0.00030 1.45957 A28 2.18243 0.00000 0.00000 0.00153 0.00159 2.18402 A29 2.09041 0.00000 0.00000 -0.00048 -0.00054 2.08988 A30 2.01027 0.00001 0.00000 -0.00101 -0.00102 2.00925 A31 1.94710 0.00000 0.00000 0.00018 0.00018 1.94727 A32 1.92364 -0.00004 0.00000 0.00082 0.00083 1.92447 A33 1.90145 -0.00003 0.00000 -0.00041 -0.00041 1.90103 A34 1.91438 0.00003 0.00000 0.00067 0.00066 1.91505 A35 1.90036 0.00002 0.00000 -0.00146 -0.00147 1.89889 A36 1.87531 0.00003 0.00000 0.00016 0.00017 1.87547 A37 0.74994 0.00003 0.00000 0.00207 0.00207 0.75201 A38 1.28069 -0.00001 0.00000 -0.00149 -0.00148 1.27921 A39 0.68353 0.00004 0.00000 -0.00402 -0.00402 0.67951 A40 0.69227 0.00004 0.00000 -0.00301 -0.00300 0.68928 D1 2.02904 0.00007 0.00000 0.00874 0.00874 2.03778 D2 0.61525 -0.00001 0.00000 -0.00126 -0.00127 0.61397 D3 -1.09207 0.00000 0.00000 0.00759 0.00759 -1.08448 D4 -2.14053 0.00004 0.00000 0.00978 0.00978 -2.13075 D5 2.72887 -0.00004 0.00000 -0.00022 -0.00023 2.72864 D6 1.02155 -0.00003 0.00000 0.00863 0.00863 1.03019 D7 -0.09700 0.00009 0.00000 0.00983 0.00982 -0.08718 D8 -1.51079 0.00001 0.00000 -0.00017 -0.00019 -1.51098 D9 3.06508 0.00003 0.00000 0.00867 0.00867 3.07375 D10 -2.12482 0.00002 0.00000 -0.00786 -0.00784 -2.13267 D11 2.02720 0.00002 0.00000 -0.00940 -0.00939 2.01781 D12 -0.02634 0.00003 0.00000 -0.00983 -0.00983 -0.03617 D13 2.03879 0.00001 0.00000 -0.00906 -0.00906 2.02973 D14 -0.09237 0.00001 0.00000 -0.01061 -0.01060 -0.10297 D15 -2.14591 0.00001 0.00000 -0.01103 -0.01104 -2.15695 D16 -0.00068 0.00005 0.00000 -0.00919 -0.00917 -0.00985 D17 -2.13184 0.00004 0.00000 -0.01074 -0.01072 -2.14256 D18 2.09780 0.00005 0.00000 -0.01116 -0.01116 2.08664 D19 2.63352 -0.00001 0.00000 -0.00308 -0.00311 2.63041 D20 0.48079 0.00000 0.00000 -0.00234 -0.00236 0.47842 D21 -1.57917 0.00006 0.00000 -0.00266 -0.00267 -1.58185 D22 -0.55741 -0.00005 0.00000 -0.00177 -0.00175 -0.55916 D23 -3.12291 -0.00004 0.00000 -0.00084 -0.00083 -3.12374 D24 0.02051 -0.00005 0.00000 -0.00148 -0.00146 0.01905 D25 0.09963 0.00000 0.00000 -0.00200 -0.00200 0.09763 D26 -2.46588 0.00002 0.00000 -0.00106 -0.00108 -2.46696 D27 0.67755 0.00000 0.00000 -0.00170 -0.00171 0.67583 D28 2.56294 0.00001 0.00000 -0.00057 -0.00055 2.56238 D29 -0.00257 0.00003 0.00000 0.00037 0.00037 -0.00220 D30 3.14085 0.00001 0.00000 -0.00028 -0.00026 3.14059 D31 -0.33053 -0.00001 0.00000 -0.02287 -0.02287 -0.35341 D32 -1.31735 0.00000 0.00000 -0.00771 -0.00772 -1.32506 D33 2.26328 -0.00001 0.00000 -0.01230 -0.01231 2.25097 D34 -2.38652 0.00002 0.00000 -0.01379 -0.01377 -2.40030 D35 2.90985 0.00002 0.00000 0.00138 0.00138 2.91123 D36 0.20729 0.00001 0.00000 -0.00322 -0.00321 0.20408 D37 1.40201 -0.00002 0.00000 -0.01665 -0.01664 1.38537 D38 0.41519 -0.00002 0.00000 -0.00148 -0.00148 0.41372 D39 -2.28737 -0.00002 0.00000 -0.00607 -0.00607 -2.29344 D40 0.94491 0.00000 0.00000 -0.00595 -0.00596 0.93895 D41 -2.17727 -0.00006 0.00000 -0.00702 -0.00703 -2.18430 D42 0.27292 -0.00001 0.00000 -0.00221 -0.00221 0.27071 D43 -1.75527 0.00002 0.00000 -0.01354 -0.01356 -1.76884 D44 0.26898 0.00002 0.00000 -0.00288 -0.00287 0.26611 D45 3.10795 0.00004 0.00000 0.00286 0.00286 3.11081 D46 -0.30676 -0.00010 0.00000 -0.02170 -0.02171 -0.32848 D47 1.71749 -0.00010 0.00000 -0.01103 -0.01102 1.70647 D48 -1.72673 -0.00009 0.00000 -0.00530 -0.00529 -1.73201 D49 1.88079 -0.00001 0.00000 -0.01372 -0.01374 1.86704 D50 -2.37814 -0.00001 0.00000 -0.00305 -0.00305 -2.38119 D51 0.46083 0.00000 0.00000 0.00268 0.00268 0.46351 D52 0.61475 0.00000 0.00000 -0.00011 -0.00013 0.61463 D53 1.23987 0.00001 0.00000 -0.00952 -0.00953 1.23034 D54 -1.88800 0.00000 0.00000 -0.01316 -0.01317 -1.90117 D55 -0.63733 0.00001 0.00000 0.01398 0.01398 -0.62335 D56 -0.01221 0.00002 0.00000 0.00457 0.00457 -0.00764 D57 -3.14008 0.00001 0.00000 0.00093 0.00093 -3.13915 D58 2.50514 0.00003 0.00000 0.01290 0.01289 2.51803 D59 3.13025 0.00004 0.00000 0.00349 0.00349 3.13374 D60 0.00238 0.00003 0.00000 -0.00015 -0.00015 0.00223 D61 0.60507 0.00000 0.00000 -0.00114 -0.00116 0.60392 D62 2.74156 -0.00003 0.00000 0.00048 0.00048 2.74204 D63 -1.49405 0.00003 0.00000 0.00021 0.00021 -1.49384 D64 -2.03772 -0.00001 0.00000 -0.01002 -0.01004 -2.04776 D65 0.09877 -0.00005 0.00000 -0.00840 -0.00840 0.09037 D66 2.14635 0.00002 0.00000 -0.00867 -0.00867 2.13768 D67 1.09072 0.00000 0.00000 -0.00654 -0.00655 1.08417 D68 -3.05598 -0.00004 0.00000 -0.00491 -0.00491 -3.06090 D69 -1.00840 0.00003 0.00000 -0.00518 -0.00518 -1.01359 D70 0.17541 0.00001 0.00000 -0.00064 -0.00064 0.17477 D71 3.03148 0.00001 0.00000 0.00669 0.00667 3.03815 D72 -0.09770 0.00000 0.00000 0.00338 0.00336 -0.09434 D73 0.48844 0.00000 0.00000 -0.00144 -0.00146 0.48698 D74 -1.66193 0.00002 0.00000 -0.00266 -0.00268 -1.66462 D75 2.55806 -0.00004 0.00000 -0.00138 -0.00139 2.55667 D76 -2.10679 -0.00004 0.00000 -0.00794 -0.00793 -2.11473 D77 -1.54447 0.00002 0.00000 -0.01129 -0.01131 -1.55579 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.020787 0.001800 NO RMS Displacement 0.005523 0.001200 NO Predicted change in Energy=-3.176044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528794 0.497374 -0.619661 2 6 0 1.890829 0.484278 0.031312 3 6 0 2.744296 -0.514888 -0.044499 4 6 0 -2.855732 -0.494466 -0.003878 5 6 0 -1.580328 -0.587000 0.307165 6 6 0 -0.630491 0.579190 0.434978 7 1 0 0.454993 1.346140 -1.291553 8 1 0 2.144372 1.360458 0.604123 9 1 0 -1.142132 -1.555006 0.483013 10 1 0 -1.175523 1.508772 0.322155 11 1 0 -0.200814 0.572637 1.431411 12 1 0 0.409759 -0.395872 -1.221085 13 1 0 3.697406 -0.488001 0.448327 14 1 0 2.524022 -1.404304 -0.606084 15 1 0 -3.327730 0.453102 -0.188580 16 1 0 -3.481721 -1.362417 -0.087145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509660 0.000000 3 C 2.502785 1.316239 0.000000 4 C 3.580216 4.846547 5.600212 0.000000 5 C 2.546227 3.643166 4.339498 1.316042 0.000000 6 C 1.569362 2.555192 3.579957 2.509389 1.509479 7 H 1.085030 2.134104 3.203042 4.000855 3.230397 8 H 2.202874 1.077074 2.073051 5.367629 4.213569 9 H 2.867080 3.682603 4.057640 2.073218 1.077020 10 H 2.194228 3.246027 4.426580 2.634836 2.134562 11 H 2.178276 2.518542 3.469105 3.201149 2.124087 12 H 1.083406 2.129960 2.616980 3.486365 2.516451 13 H 3.485924 2.093550 1.073322 6.568725 5.280550 14 H 2.756356 2.091398 1.074690 5.489281 4.283422 15 H 3.880795 5.223282 6.150387 1.074608 2.093081 16 H 4.452710 5.682307 6.283583 1.073376 2.090944 6 7 8 9 10 6 C 0.000000 7 H 2.178852 0.000000 8 H 2.887707 2.539250 0.000000 9 H 2.195194 3.757199 4.394964 0.000000 10 H 1.083472 2.299801 3.335146 3.068179 0.000000 11 H 1.085147 2.905671 2.608633 2.512449 1.748387 12 H 2.185271 1.744024 3.070010 2.579905 2.919311 13 H 4.457552 4.111508 2.419295 4.955889 5.267680 14 H 3.868981 3.509372 3.041816 3.827471 4.799403 15 H 2.771249 4.040181 5.603175 3.043086 2.450977 16 H 3.488835 4.927941 6.288468 2.415750 3.705375 11 12 13 14 15 11 H 0.000000 12 H 2.889039 0.000000 13 H 4.157827 3.688367 0.000000 14 H 3.935024 2.421832 1.824342 0.000000 15 H 3.523672 3.969338 7.116450 6.153639 0.000000 16 H 4.100585 4.166971 7.251979 6.028267 1.824859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576337 0.458671 -0.612818 2 6 0 1.907888 0.354537 0.090889 3 6 0 2.690843 -0.702843 0.053278 4 6 0 -2.891101 -0.287465 -0.124861 5 6 0 -1.638396 -0.467304 0.236182 6 6 0 -0.614104 0.629974 0.395351 7 1 0 0.588740 1.305417 -1.291166 8 1 0 2.200461 1.214979 0.668927 9 1 0 -1.276873 -1.462428 0.433672 10 1 0 -1.087266 1.594778 0.256851 11 1 0 -0.224752 0.600696 1.407819 12 1 0 0.417733 -0.428491 -1.214114 13 1 0 3.623732 -0.739469 0.582803 14 1 0 2.430062 -1.578747 -0.512181 15 1 0 -3.287420 0.689589 -0.332419 16 1 0 -3.573225 -1.109742 -0.228314 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0866960 1.5004229 1.4257924 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8214262589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002081 0.000063 -0.000085 Ang= 0.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686893488 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406061 -0.000041933 -0.000116980 2 6 -0.000197431 -0.000422323 0.000133606 3 6 0.000081218 -0.000086127 -0.000085390 4 6 0.000127016 0.000235676 -0.000105758 5 6 -0.000037304 -0.000178707 0.000117784 6 6 -0.000337464 -0.000062106 0.000269059 7 1 -0.000038586 0.000011834 0.000055799 8 1 -0.000183357 0.000035245 -0.000094227 9 1 0.000055273 0.000086871 -0.000060794 10 1 0.000099924 -0.000111042 -0.000182312 11 1 0.000048013 0.000070960 -0.000044805 12 1 -0.000128408 0.000168375 0.000010180 13 1 -0.000002713 0.000284701 -0.000008486 14 1 0.000100085 -0.000037349 0.000020035 15 1 0.000022733 0.000029401 0.000115018 16 1 -0.000015059 0.000016523 -0.000022730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422323 RMS 0.000147069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131337 RMS 0.000044384 Search for a saddle point. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00051 0.00103 0.00327 0.01019 0.01457 Eigenvalues --- 0.01603 0.01689 0.01977 0.02233 0.02358 Eigenvalues --- 0.02567 0.03053 0.03721 0.04322 0.04823 Eigenvalues --- 0.05787 0.06018 0.06505 0.07183 0.07723 Eigenvalues --- 0.07774 0.09365 0.10996 0.12580 0.14309 Eigenvalues --- 0.14917 0.15457 0.15837 0.24391 0.25147 Eigenvalues --- 0.29165 0.30714 0.31858 0.32852 0.33711 Eigenvalues --- 0.33741 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40674 0.559551000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 D77 R8 D15 1 0.28183 -0.24715 0.21064 -0.20825 0.20303 D18 D14 D17 D49 D13 1 0.19963 0.19744 0.19404 0.19190 0.18891 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01774 -0.00165 -0.00001 -0.00051 2 R2 -0.22533 0.00168 -0.00006 0.00103 3 R3 -0.00169 0.00003 0.00001 0.00327 4 R4 -0.03941 -0.00030 -0.00005 0.01019 5 R5 -0.02169 -0.00060 -0.00004 0.01457 6 R6 -0.12870 -0.14679 -0.00006 0.01603 7 R7 -0.01407 0.00074 -0.00004 0.01689 8 R8 -0.06085 -0.20825 -0.00006 0.01977 9 R9 -0.00240 0.00001 -0.00002 0.02233 10 R10 -0.00230 0.00010 0.00000 0.02358 11 R11 0.01979 0.00066 0.00004 0.02567 12 R12 -0.00229 -0.00024 -0.00004 0.03053 13 R13 -0.00240 0.00010 0.00008 0.03721 14 R14 -0.03369 0.00124 0.00002 0.04322 15 R15 -0.02372 -0.00093 0.00008 0.04823 16 R16 -0.04881 -0.00001 -0.00010 0.05787 17 R17 -0.00170 0.00025 0.00006 0.06018 18 R18 -0.25099 -0.24715 -0.00020 0.06505 19 R19 -0.34444 -0.10709 -0.00001 0.07183 20 A1 0.06342 -0.00741 0.00007 0.07723 21 A2 -0.00893 -0.00788 0.00008 0.07774 22 A3 -0.02639 0.01073 0.00013 0.09365 23 A4 -0.05799 -0.00060 -0.00006 0.10996 24 A5 0.00031 0.00449 0.00020 0.12580 25 A6 0.02805 0.00100 0.00013 0.14309 26 A7 0.04432 0.01601 -0.00007 0.14917 27 A8 0.00372 0.06668 -0.00003 0.15457 28 A9 -0.03691 -0.01302 0.00003 0.15837 29 A10 0.04009 -0.05731 -0.00011 0.24391 30 A11 -0.00715 -0.00307 -0.00020 0.25147 31 A12 -0.02819 0.01951 -0.00003 0.29165 32 A13 -0.02475 0.05483 0.00005 0.30714 33 A14 0.01347 -0.00595 0.00001 0.31858 34 A15 -0.02145 0.00429 -0.00003 0.32852 35 A16 -0.02217 -0.04638 0.00000 0.33711 36 A17 -0.00067 -0.01920 -0.00003 0.33741 37 A18 0.00803 0.00166 0.00000 0.34986 38 A19 0.02307 -0.05291 0.00000 0.34989 39 A20 -0.00749 0.05880 0.00000 0.35180 40 A21 -0.01946 -0.04718 0.00000 0.35186 41 A22 -0.00043 -0.00245 -0.00012 0.40674 42 A23 -0.01641 0.00221 0.00009 0.55955 43 A24 0.01683 0.00023 0.000001000.00000 44 A25 0.00695 0.07006 0.000001000.00000 45 A26 0.00058 0.05455 0.000001000.00000 46 A27 -0.01677 -0.06676 0.000001000.00000 47 A28 -0.00321 -0.01868 0.000001000.00000 48 A29 0.01412 0.00681 0.000001000.00000 49 A30 -0.01095 0.01184 0.000001000.00000 50 A31 0.06934 0.00875 0.000001000.00000 51 A32 -0.02299 -0.00332 0.000001000.00000 52 A33 -0.05654 0.00074 0.000001000.00000 53 A34 -0.02976 -0.00957 0.000001000.00000 54 A35 0.04188 0.00656 0.000001000.00000 55 A36 -0.00393 -0.00338 0.000001000.00000 56 A37 0.04626 -0.01906 0.000001000.00000 57 A38 0.03119 0.06313 0.000001000.00000 58 A39 0.04245 0.06356 0.000001000.00000 59 A40 0.02224 0.05683 0.000001000.00000 60 D1 0.04478 -0.05685 0.000001000.00000 61 D2 0.03148 0.02152 0.000001000.00000 62 D3 0.02897 -0.05173 0.000001000.00000 63 D4 0.00715 -0.06797 0.000001000.00000 64 D5 -0.00615 0.01041 0.000001000.00000 65 D6 -0.00867 -0.06285 0.000001000.00000 66 D7 0.02059 -0.06509 0.000001000.00000 67 D8 0.00729 0.01329 0.000001000.00000 68 D9 0.00477 -0.05997 0.000001000.00000 69 D10 0.11217 0.17371 0.000001000.00000 70 D11 0.11869 0.18224 0.000001000.00000 71 D12 0.17056 0.18783 0.000001000.00000 72 D13 0.12195 0.18891 0.000001000.00000 73 D14 0.12848 0.19744 0.000001000.00000 74 D15 0.18034 0.20303 0.000001000.00000 75 D16 0.12125 0.18552 0.000001000.00000 76 D17 0.12778 0.19404 0.000001000.00000 77 D18 0.17964 0.19963 0.000001000.00000 78 D19 0.11500 0.04042 0.000001000.00000 79 D20 0.05306 0.03969 0.000001000.00000 80 D21 0.10600 0.03743 0.000001000.00000 81 D22 -0.00295 -0.06428 0.000001000.00000 82 D23 0.03051 0.00321 0.000001000.00000 83 D24 -0.01133 0.00570 0.000001000.00000 84 D25 0.01619 -0.01757 0.000001000.00000 85 D26 0.04965 0.04992 0.000001000.00000 86 D27 0.00781 0.05240 0.000001000.00000 87 D28 0.01318 -0.06968 0.000001000.00000 88 D29 0.04663 -0.00219 0.000001000.00000 89 D30 0.00480 0.00030 0.000001000.00000 90 D31 0.15291 0.07461 0.000001000.00000 91 D32 0.18403 0.17767 0.000001000.00000 92 D33 0.16624 0.07241 0.000001000.00000 93 D34 0.13143 -0.01761 0.000001000.00000 94 D35 0.16254 0.08545 0.000001000.00000 95 D36 0.14475 -0.01981 0.000001000.00000 96 D37 0.12742 0.03925 0.000001000.00000 97 D38 0.15853 0.14231 0.000001000.00000 98 D39 0.14074 0.03705 0.000001000.00000 99 D40 0.01898 0.09722 0.000001000.00000 100 D41 0.00334 0.10185 0.000001000.00000 101 D42 0.02535 0.02079 0.000001000.00000 102 D43 0.16337 0.13345 0.000001000.00000 103 D44 0.16027 -0.04201 0.000001000.00000 104 D45 0.12257 0.00747 0.000001000.00000 105 D46 0.17051 0.28183 0.000001000.00000 106 D47 0.16741 0.10637 0.000001000.00000 107 D48 0.12971 0.15584 0.000001000.00000 108 D49 0.16367 0.19190 0.000001000.00000 109 D50 0.16057 0.01644 0.000001000.00000 110 D51 0.12287 0.06592 0.000001000.00000 111 D52 0.02449 0.16092 0.000001000.00000 112 D53 0.00845 0.15719 0.000001000.00000 113 D54 0.01281 0.16101 0.000001000.00000 114 D55 0.01011 -0.00516 0.000001000.00000 115 D56 -0.00593 -0.00889 0.000001000.00000 116 D57 -0.00157 -0.00507 0.000001000.00000 117 D58 -0.00610 -0.00178 0.000001000.00000 118 D59 -0.02214 -0.00552 0.000001000.00000 119 D60 -0.01778 -0.00169 0.000001000.00000 120 D61 0.03894 0.03786 0.000001000.00000 121 D62 0.03591 0.03290 0.000001000.00000 122 D63 0.03852 0.02718 0.000001000.00000 123 D64 0.01936 -0.07763 0.000001000.00000 124 D65 0.01634 -0.08259 0.000001000.00000 125 D66 0.01895 -0.08830 0.000001000.00000 126 D67 0.01531 -0.08131 0.000001000.00000 127 D68 0.01229 -0.08627 0.000001000.00000 128 D69 0.01490 -0.09198 0.000001000.00000 129 D70 0.02670 0.00613 0.000001000.00000 130 D71 0.03455 0.04196 0.000001000.00000 131 D72 0.03846 0.04559 0.000001000.00000 132 D73 0.03853 0.03381 0.000001000.00000 133 D74 -0.01324 0.03149 0.000001000.00000 134 D75 -0.04472 0.03084 0.000001000.00000 135 D76 0.14568 0.04294 0.000001000.00000 136 D77 0.16524 0.21064 0.000001000.00000 RFO step: Lambda0=4.017635388D-07 Lambda=-6.28956920D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00527696 RMS(Int)= 0.00005419 Iteration 2 RMS(Cart)= 0.00002969 RMS(Int)= 0.00002715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85284 -0.00009 0.00000 -0.00031 -0.00030 2.85255 R2 2.96566 0.00013 0.00000 -0.00018 -0.00015 2.96551 R3 2.05041 -0.00002 0.00000 -0.00004 -0.00004 2.05037 R4 2.04734 -0.00004 0.00000 -0.00013 -0.00013 2.04721 R5 2.48733 0.00001 0.00000 0.00000 -0.00004 2.48729 R6 6.88459 -0.00004 0.00000 -0.00451 -0.00449 6.88010 R7 2.03538 0.00002 0.00000 -0.00005 -0.00006 2.03532 R8 10.58287 0.00002 0.00000 0.00588 0.00585 10.58872 R9 2.02828 0.00000 0.00000 0.00002 0.00002 2.02830 R10 2.03087 0.00000 0.00000 -0.00005 -0.00005 2.03082 R11 2.48696 -0.00013 0.00000 -0.00023 -0.00020 2.48676 R12 2.03072 0.00000 0.00000 -0.00002 -0.00002 2.03069 R13 2.02839 0.00000 0.00000 -0.00002 -0.00002 2.02836 R14 2.85250 -0.00008 0.00000 -0.00018 -0.00018 2.85232 R15 2.03527 -0.00001 0.00000 -0.00012 -0.00012 2.03515 R16 2.04746 -0.00006 0.00000 -0.00018 -0.00018 2.04729 R17 2.05063 -0.00002 0.00000 0.00005 0.00005 2.05068 R18 8.30528 -0.00012 0.00000 -0.01645 -0.01644 8.28884 R19 5.51670 -0.00008 0.00000 -0.00351 -0.00351 5.51319 A1 1.95750 0.00001 0.00000 -0.00010 -0.00008 1.95742 A2 1.91258 0.00002 0.00000 -0.00054 -0.00054 1.91204 A3 1.90853 0.00003 0.00000 0.00037 0.00036 1.90888 A4 1.90193 -0.00004 0.00000 0.00023 0.00021 1.90214 A5 1.91227 -0.00003 0.00000 0.00020 0.00020 1.91247 A6 1.86892 0.00000 0.00000 -0.00016 -0.00015 1.86876 A7 2.17336 0.00009 0.00000 0.00085 0.00088 2.17424 A8 0.60163 0.00002 0.00000 0.00227 0.00226 0.60389 A9 2.02044 -0.00008 0.00000 -0.00077 -0.00077 2.01968 A10 1.98116 0.00010 0.00000 0.00214 0.00218 1.98334 A11 2.08922 -0.00001 0.00000 -0.00006 -0.00009 2.08913 A12 2.00780 -0.00008 0.00000 -0.00291 -0.00292 2.00488 A13 0.86113 -0.00009 0.00000 -0.00151 -0.00153 0.85960 A14 2.12979 0.00002 0.00000 -0.00072 -0.00071 2.12907 A15 2.12402 0.00004 0.00000 0.00036 0.00035 2.12437 A16 2.65632 -0.00002 0.00000 -0.00455 -0.00454 2.65179 A17 1.37133 0.00012 0.00000 0.00368 0.00369 1.37502 A18 2.02938 -0.00006 0.00000 0.00036 0.00036 2.02974 A19 0.25513 0.00002 0.00000 -0.00780 -0.00776 0.24737 A20 2.02771 -0.00003 0.00000 0.00337 0.00336 2.03107 A21 2.18912 0.00003 0.00000 -0.00113 -0.00116 2.18796 A22 2.12738 -0.00002 0.00000 -0.00010 -0.00009 2.12729 A23 2.12547 0.00001 0.00000 -0.00002 -0.00002 2.12545 A24 2.03033 0.00001 0.00000 0.00012 0.00011 2.03045 A25 2.65685 -0.00001 0.00000 0.00823 0.00817 2.66501 A26 0.60885 0.00002 0.00000 0.00153 0.00156 0.61041 A27 1.45957 0.00000 0.00000 -0.00489 -0.00488 1.45469 A28 2.18402 -0.00001 0.00000 -0.00031 -0.00029 2.18373 A29 2.08988 0.00000 0.00000 0.00043 0.00044 2.09031 A30 2.00925 0.00001 0.00000 -0.00011 -0.00013 2.00912 A31 1.94727 0.00001 0.00000 0.00090 0.00088 1.94816 A32 1.92447 -0.00004 0.00000 0.00004 0.00004 1.92451 A33 1.90103 -0.00003 0.00000 -0.00010 -0.00009 1.90095 A34 1.91505 0.00002 0.00000 -0.00021 -0.00020 1.91485 A35 1.89889 0.00001 0.00000 -0.00023 -0.00023 1.89866 A36 1.87547 0.00002 0.00000 -0.00045 -0.00046 1.87502 A37 0.75201 0.00006 0.00000 0.00119 0.00120 0.75321 A38 1.27921 -0.00002 0.00000 0.00339 0.00338 1.28259 A39 0.67951 0.00005 0.00000 0.00190 0.00191 0.68141 A40 0.68928 0.00004 0.00000 0.00175 0.00175 0.69103 D1 2.03778 0.00006 0.00000 0.00542 0.00544 2.04321 D2 0.61397 -0.00003 0.00000 0.00044 0.00045 0.61442 D3 -1.08448 0.00000 0.00000 0.00389 0.00391 -1.08057 D4 -2.13075 0.00004 0.00000 0.00527 0.00528 -2.12547 D5 2.72864 -0.00005 0.00000 0.00028 0.00029 2.72892 D6 1.03019 -0.00002 0.00000 0.00374 0.00375 1.03394 D7 -0.08718 0.00006 0.00000 0.00498 0.00499 -0.08219 D8 -1.51098 -0.00003 0.00000 -0.00001 -0.00001 -1.51099 D9 3.07375 0.00000 0.00000 0.00345 0.00346 3.07721 D10 -2.13267 0.00003 0.00000 0.00586 0.00588 -2.12679 D11 2.01781 0.00003 0.00000 0.00548 0.00550 2.02331 D12 -0.03617 0.00004 0.00000 0.00607 0.00608 -0.03009 D13 2.02973 0.00002 0.00000 0.00646 0.00647 2.03620 D14 -0.10297 0.00001 0.00000 0.00608 0.00609 -0.09689 D15 -2.15695 0.00003 0.00000 0.00667 0.00667 -2.15028 D16 -0.00985 0.00006 0.00000 0.00640 0.00642 -0.00344 D17 -2.14256 0.00005 0.00000 0.00603 0.00604 -2.13652 D18 2.08664 0.00007 0.00000 0.00662 0.00662 2.09327 D19 2.63041 0.00001 0.00000 0.00144 0.00145 2.63186 D20 0.47842 -0.00001 0.00000 0.00119 0.00118 0.47960 D21 -1.58185 0.00005 0.00000 0.00090 0.00091 -1.58094 D22 -0.55916 -0.00006 0.00000 -0.00668 -0.00667 -0.56582 D23 -3.12374 -0.00003 0.00000 -0.00133 -0.00133 -3.12508 D24 0.01905 -0.00004 0.00000 -0.00104 -0.00104 0.01801 D25 0.09763 0.00001 0.00000 -0.00284 -0.00282 0.09481 D26 -2.46696 0.00004 0.00000 0.00250 0.00251 -2.46445 D27 0.67583 0.00003 0.00000 0.00280 0.00280 0.67863 D28 2.56238 0.00000 0.00000 -0.00510 -0.00509 2.55730 D29 -0.00220 0.00003 0.00000 0.00025 0.00025 -0.00196 D30 3.14059 0.00002 0.00000 0.00054 0.00054 3.14113 D31 -0.35341 0.00003 0.00000 -0.01494 -0.01499 -0.36840 D32 -1.32506 -0.00001 0.00000 0.00613 0.00612 -1.31894 D33 2.25097 0.00000 0.00000 -0.00614 -0.00611 2.24486 D34 -2.40030 0.00003 0.00000 -0.01284 -0.01291 -2.41321 D35 2.91123 -0.00002 0.00000 0.00823 0.00820 2.91944 D36 0.20408 0.00000 0.00000 -0.00403 -0.00403 0.20005 D37 1.38537 0.00001 0.00000 -0.01173 -0.01178 1.37359 D38 0.41372 -0.00004 0.00000 0.00934 0.00934 0.42305 D39 -2.29344 -0.00002 0.00000 -0.00292 -0.00290 -2.29634 D40 0.93895 -0.00002 0.00000 0.00120 0.00118 0.94013 D41 -2.18430 -0.00008 0.00000 -0.00026 -0.00028 -2.18458 D42 0.27071 -0.00002 0.00000 -0.00069 -0.00069 0.27002 D43 -1.76884 -0.00002 0.00000 -0.00288 -0.00284 -1.77168 D44 0.26611 -0.00001 0.00000 -0.00623 -0.00622 0.25989 D45 3.11081 0.00001 0.00000 0.00335 0.00333 3.11415 D46 -0.32848 -0.00012 0.00000 -0.00261 -0.00258 -0.33106 D47 1.70647 -0.00011 0.00000 -0.00596 -0.00596 1.70051 D48 -1.73201 -0.00009 0.00000 0.00363 0.00360 -1.72842 D49 1.86704 -0.00003 0.00000 0.00125 0.00128 1.86832 D50 -2.38119 -0.00002 0.00000 -0.00210 -0.00210 -2.38330 D51 0.46351 0.00000 0.00000 0.00748 0.00746 0.47097 D52 0.61463 -0.00006 0.00000 0.01017 0.01028 0.62491 D53 1.23034 -0.00003 0.00000 0.00139 0.00136 1.23170 D54 -1.90117 -0.00002 0.00000 -0.00073 -0.00070 -1.90187 D55 -0.62335 -0.00005 0.00000 0.01029 0.01036 -0.61299 D56 -0.00764 -0.00002 0.00000 0.00151 0.00144 -0.00620 D57 -3.13915 -0.00001 0.00000 -0.00061 -0.00062 -3.13977 D58 2.51803 -0.00001 0.00000 0.01092 0.01102 2.52905 D59 3.13374 0.00002 0.00000 0.00214 0.00210 3.13585 D60 0.00223 0.00003 0.00000 0.00002 0.00004 0.00228 D61 0.60392 -0.00003 0.00000 0.00143 0.00140 0.60531 D62 2.74204 -0.00005 0.00000 0.00195 0.00190 2.74394 D63 -1.49384 -0.00001 0.00000 0.00115 0.00111 -1.49273 D64 -2.04776 0.00000 0.00000 -0.01468 -0.01462 -2.06237 D65 0.09037 -0.00003 0.00000 -0.01417 -0.01411 0.07626 D66 2.13768 0.00001 0.00000 -0.01497 -0.01491 2.12277 D67 1.08417 -0.00001 0.00000 -0.01265 -0.01264 1.07153 D68 -3.06090 -0.00003 0.00000 -0.01213 -0.01213 -3.07303 D69 -1.01359 0.00001 0.00000 -0.01293 -0.01293 -1.02652 D70 0.17477 0.00001 0.00000 -0.00005 -0.00005 0.17473 D71 3.03815 -0.00001 0.00000 0.00856 0.00852 3.04666 D72 -0.09434 -0.00001 0.00000 0.00665 0.00666 -0.08768 D73 0.48698 -0.00002 0.00000 0.00108 0.00106 0.48805 D74 -1.66462 -0.00002 0.00000 0.00006 0.00006 -1.66456 D75 2.55667 -0.00006 0.00000 0.00071 0.00071 2.55738 D76 -2.11473 -0.00005 0.00000 -0.00451 -0.00449 -2.11921 D77 -1.55579 0.00001 0.00000 0.00659 0.00658 -1.54921 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.026914 0.001800 NO RMS Displacement 0.005285 0.001200 NO Predicted change in Energy=-2.902336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531090 0.497998 -0.621488 2 6 0 1.890423 0.481526 0.034673 3 6 0 2.745254 -0.516303 -0.042957 4 6 0 -2.857831 -0.495435 0.002638 5 6 0 -1.579801 -0.586695 0.302632 6 6 0 -0.631962 0.581179 0.428765 7 1 0 0.462108 1.347772 -1.292581 8 1 0 2.141273 1.355360 0.612176 9 1 0 -1.138031 -1.554228 0.471606 10 1 0 -1.178103 1.509407 0.311164 11 1 0 -0.205648 0.579043 1.426687 12 1 0 0.412407 -0.394046 -1.224639 13 1 0 3.696561 -0.489933 0.453388 14 1 0 2.528280 -1.403370 -0.609472 15 1 0 -3.333090 0.451962 -0.174338 16 1 0 -3.482930 -1.364237 -0.078254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509504 0.000000 3 C 2.503203 1.316216 0.000000 4 C 3.586256 4.847824 5.603309 0.000000 5 C 2.546845 3.640790 4.339411 1.315935 0.000000 6 C 1.569281 2.554930 3.582259 2.509018 1.509383 7 H 1.085007 2.133558 3.201420 4.012107 3.233615 8 H 2.202200 1.077043 2.072948 5.365447 4.208775 9 H 2.862246 3.675152 4.052402 2.073327 1.076956 10 H 2.194112 3.247898 4.429631 2.633641 2.134263 11 H 2.178158 2.518080 3.473824 3.196326 2.123851 12 H 1.083338 2.130029 2.617917 3.494416 2.517651 13 H 3.485911 2.093130 1.073331 6.569875 5.279403 14 H 2.757556 2.091559 1.074665 5.496291 4.286633 15 H 3.890238 5.227777 6.156384 1.074595 2.092924 16 H 4.458181 5.682650 6.285738 1.073363 2.090824 6 7 8 9 10 6 C 0.000000 7 H 2.178920 0.000000 8 H 2.885105 2.539243 0.000000 9 H 2.194973 3.754252 4.386263 0.000000 10 H 1.083377 2.299656 3.336555 3.068095 0.000000 11 H 1.085172 2.903664 2.602716 2.516419 1.748038 12 H 2.185296 1.743851 3.069738 2.574321 2.917456 13 H 4.459149 4.109411 2.418521 4.950388 5.270668 14 H 3.873436 3.507776 3.041840 3.825353 4.803032 15 H 2.770654 4.056658 5.603872 3.043079 2.449055 16 H 3.488514 4.938918 6.285265 2.415987 3.704282 11 12 13 14 15 11 H 0.000000 12 H 2.891094 0.000000 13 H 4.161401 3.689260 0.000000 14 H 3.943383 2.423651 1.824533 0.000000 15 H 3.515726 3.980906 7.120197 6.163380 0.000000 16 H 4.096555 4.174820 7.252044 6.034763 1.824901 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578700 0.460391 -0.613728 2 6 0 1.907008 0.352850 0.095239 3 6 0 2.691985 -0.702894 0.054718 4 6 0 -2.893320 -0.289185 -0.119314 5 6 0 -1.637476 -0.467877 0.230844 6 6 0 -0.615537 0.631484 0.389849 7 1 0 0.595707 1.308660 -1.290035 8 1 0 2.196021 1.210585 0.679007 9 1 0 -1.271675 -1.462902 0.420445 10 1 0 -1.090129 1.594938 0.247633 11 1 0 -0.229499 0.605776 1.403709 12 1 0 0.421144 -0.424931 -1.217881 13 1 0 3.622802 -0.740116 0.587855 14 1 0 2.435382 -1.576133 -0.516696 15 1 0 -3.293607 0.688050 -0.318151 16 1 0 -3.574304 -1.112543 -0.221535 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0954320 1.4996378 1.4245587 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8090719435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000257 0.000160 -0.000133 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686897938 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305359 -0.000048080 -0.000101009 2 6 -0.000149376 -0.000375562 0.000075242 3 6 0.000083273 -0.000038764 -0.000044715 4 6 0.000009807 0.000188505 -0.000128245 5 6 0.000097116 -0.000138121 0.000199361 6 6 -0.000249891 -0.000024906 0.000245832 7 1 -0.000056491 0.000053495 0.000057805 8 1 -0.000150567 0.000039892 -0.000049284 9 1 0.000038580 0.000029496 -0.000042396 10 1 0.000049060 -0.000053838 -0.000193519 11 1 0.000075387 0.000044737 -0.000023177 12 1 -0.000132528 0.000116229 -0.000031648 13 1 0.000000577 0.000213650 -0.000018603 14 1 0.000090042 -0.000045529 0.000024578 15 1 0.000015363 0.000024235 0.000078916 16 1 -0.000025710 0.000014561 -0.000049139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375562 RMS 0.000122428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099756 RMS 0.000036597 Search for a saddle point. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00045 0.00095 0.00343 0.00994 0.01453 Eigenvalues --- 0.01593 0.01675 0.01968 0.02228 0.02357 Eigenvalues --- 0.02553 0.03054 0.03700 0.04318 0.04786 Eigenvalues --- 0.05784 0.06020 0.06465 0.07206 0.07691 Eigenvalues --- 0.07775 0.09357 0.10987 0.12565 0.14319 Eigenvalues --- 0.14922 0.15481 0.15858 0.24400 0.25142 Eigenvalues --- 0.29167 0.30726 0.31851 0.32847 0.33711 Eigenvalues --- 0.33741 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40599 0.559881000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 D77 D15 D18 1 0.26862 -0.25423 0.21820 0.21093 0.20848 D14 D17 R8 D49 D13 1 0.20512 0.20267 -0.20088 0.19580 0.19339 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01755 -0.00242 0.00001 -0.00045 2 R2 -0.22540 0.00289 -0.00004 0.00095 3 R3 -0.00169 0.00024 0.00000 0.00343 4 R4 -0.03919 -0.00043 0.00005 0.00994 5 R5 -0.02160 -0.00090 -0.00005 0.01453 6 R6 -0.12867 -0.14814 -0.00005 0.01593 7 R7 -0.01407 0.00084 0.00000 0.01675 8 R8 -0.06099 -0.20088 0.00005 0.01968 9 R9 -0.00240 0.00009 0.00000 0.02228 10 R10 -0.00230 -0.00002 -0.00002 0.02357 11 R11 0.01992 0.00109 0.00003 0.02553 12 R12 -0.00229 -0.00027 -0.00004 0.03054 13 R13 -0.00240 0.00020 0.00009 0.03700 14 R14 -0.03357 0.00114 0.00000 0.04318 15 R15 -0.02375 -0.00104 0.00005 0.04786 16 R16 -0.04855 0.00010 -0.00009 0.05784 17 R17 -0.00170 0.00018 0.00006 0.06020 18 R18 -0.25068 -0.25423 -0.00017 0.06465 19 R19 -0.34452 -0.11418 -0.00001 0.07206 20 A1 0.06376 -0.00782 0.00006 0.07691 21 A2 -0.00878 -0.00917 0.00009 0.07775 22 A3 -0.02658 0.01433 0.00014 0.09357 23 A4 -0.05811 -0.00320 -0.00007 0.10987 24 A5 0.00024 0.00495 0.00020 0.12565 25 A6 0.02790 0.00124 0.00012 0.14319 26 A7 0.04412 0.02027 -0.00006 0.14922 27 A8 0.00362 0.06741 -0.00002 0.15481 28 A9 -0.03695 -0.01568 0.00002 0.15858 29 A10 0.04000 -0.04863 -0.00006 0.24400 30 A11 -0.00693 -0.00462 -0.00008 0.25142 31 A12 -0.02826 0.01265 -0.00001 0.29167 32 A13 -0.02512 0.04732 0.00007 0.30726 33 A14 0.01375 -0.00787 0.00000 0.31851 34 A15 -0.02168 0.00591 0.00001 0.32847 35 A16 -0.02197 -0.04699 0.00000 0.33711 36 A17 -0.00065 -0.01148 0.00001 0.33741 37 A18 0.00797 0.00196 0.00000 0.34986 38 A19 0.02387 -0.04386 0.00001 0.34989 39 A20 -0.00785 0.05328 -0.00001 0.35180 40 A21 -0.01881 -0.04401 0.00000 0.35186 41 A22 -0.00035 -0.00217 -0.00002 0.40599 42 A23 -0.01642 0.00217 0.00002 0.55988 43 A24 0.01677 0.00000 0.000001000.00000 44 A25 0.00585 0.06172 0.000001000.00000 45 A26 0.00089 0.05484 0.000001000.00000 46 A27 -0.01657 -0.06334 0.000001000.00000 47 A28 -0.00395 -0.02236 0.000001000.00000 48 A29 0.01465 0.00882 0.000001000.00000 49 A30 -0.01073 0.01349 0.000001000.00000 50 A31 0.06921 0.00898 0.000001000.00000 51 A32 -0.02276 -0.00613 0.000001000.00000 52 A33 -0.05659 0.00069 0.000001000.00000 53 A34 -0.02984 -0.01065 0.000001000.00000 54 A35 0.04173 0.00921 0.000001000.00000 55 A36 -0.00379 -0.00219 0.000001000.00000 56 A37 0.04631 -0.01155 0.000001000.00000 57 A38 0.03100 0.06051 0.000001000.00000 58 A39 0.04251 0.06832 0.000001000.00000 59 A40 0.02258 0.05900 0.000001000.00000 60 D1 0.04466 -0.04649 0.000001000.00000 61 D2 0.03118 0.02053 0.000001000.00000 62 D3 0.02884 -0.04456 0.000001000.00000 63 D4 0.00717 -0.06205 0.000001000.00000 64 D5 -0.00631 0.00497 0.000001000.00000 65 D6 -0.00865 -0.06011 0.000001000.00000 66 D7 0.02042 -0.05755 0.000001000.00000 67 D8 0.00694 0.00947 0.000001000.00000 68 D9 0.00460 -0.05562 0.000001000.00000 69 D10 0.11254 0.17452 0.000001000.00000 70 D11 0.11909 0.18625 0.000001000.00000 71 D12 0.17065 0.19205 0.000001000.00000 72 D13 0.12199 0.19339 0.000001000.00000 73 D14 0.12854 0.20512 0.000001000.00000 74 D15 0.18010 0.21093 0.000001000.00000 75 D16 0.12159 0.19094 0.000001000.00000 76 D17 0.12813 0.20267 0.000001000.00000 77 D18 0.17970 0.20848 0.000001000.00000 78 D19 0.11485 0.04470 0.000001000.00000 79 D20 0.05265 0.04180 0.000001000.00000 80 D21 0.10585 0.04225 0.000001000.00000 81 D22 -0.00283 -0.06569 0.000001000.00000 82 D23 0.03058 0.00018 0.000001000.00000 83 D24 -0.01137 0.00261 0.000001000.00000 84 D25 0.01635 -0.01373 0.000001000.00000 85 D26 0.04976 0.05214 0.000001000.00000 86 D27 0.00780 0.05456 0.000001000.00000 87 D28 0.01332 -0.06779 0.000001000.00000 88 D29 0.04674 -0.00191 0.000001000.00000 89 D30 0.00478 0.00051 0.000001000.00000 90 D31 0.15328 0.08424 0.000001000.00000 91 D32 0.18373 0.17699 0.000001000.00000 92 D33 0.16637 0.07738 0.000001000.00000 93 D34 0.13188 -0.00315 0.000001000.00000 94 D35 0.16234 0.08960 0.000001000.00000 95 D36 0.14497 -0.01001 0.000001000.00000 96 D37 0.12782 0.05364 0.000001000.00000 97 D38 0.15827 0.14640 0.000001000.00000 98 D39 0.14091 0.04679 0.000001000.00000 99 D40 0.01907 0.09684 0.000001000.00000 100 D41 0.00349 0.09839 0.000001000.00000 101 D42 0.02552 0.02120 0.000001000.00000 102 D43 0.16303 0.14029 0.000001000.00000 103 D44 0.16061 -0.02956 0.000001000.00000 104 D45 0.12229 0.01054 0.000001000.00000 105 D46 0.17018 0.26862 0.000001000.00000 106 D47 0.16776 0.09877 0.000001000.00000 107 D48 0.12944 0.13887 0.000001000.00000 108 D49 0.16335 0.19580 0.000001000.00000 109 D50 0.16093 0.02595 0.000001000.00000 110 D51 0.12261 0.06605 0.000001000.00000 111 D52 0.02374 0.15152 0.000001000.00000 112 D53 0.00759 0.14903 0.000001000.00000 113 D54 0.01246 0.15816 0.000001000.00000 114 D55 0.00963 -0.01204 0.000001000.00000 115 D56 -0.00652 -0.01452 0.000001000.00000 116 D57 -0.00165 -0.00540 0.000001000.00000 117 D58 -0.00605 -0.00821 0.000001000.00000 118 D59 -0.02219 -0.01069 0.000001000.00000 119 D60 -0.01732 -0.00157 0.000001000.00000 120 D61 0.03824 0.03730 0.000001000.00000 121 D62 0.03536 0.02815 0.000001000.00000 122 D63 0.03800 0.02479 0.000001000.00000 123 D64 0.01984 -0.06606 0.000001000.00000 124 D65 0.01696 -0.07521 0.000001000.00000 125 D66 0.01960 -0.07857 0.000001000.00000 126 D67 0.01528 -0.07481 0.000001000.00000 127 D68 0.01240 -0.08397 0.000001000.00000 128 D69 0.01504 -0.08733 0.000001000.00000 129 D70 0.02687 0.00861 0.000001000.00000 130 D71 0.03388 0.03701 0.000001000.00000 131 D72 0.03826 0.04541 0.000001000.00000 132 D73 0.03833 0.03354 0.000001000.00000 133 D74 -0.01336 0.03357 0.000001000.00000 134 D75 -0.04472 0.02965 0.000001000.00000 135 D76 0.14584 0.05200 0.000001000.00000 136 D77 0.16504 0.21820 0.000001000.00000 RFO step: Lambda0=4.684930950D-07 Lambda=-4.67831115D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00439935 RMS(Int)= 0.00002891 Iteration 2 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85255 -0.00003 0.00000 0.00009 0.00010 2.85265 R2 2.96551 0.00008 0.00000 -0.00017 -0.00017 2.96534 R3 2.05037 0.00001 0.00000 0.00008 0.00008 2.05044 R4 2.04721 -0.00001 0.00000 0.00007 0.00008 2.04729 R5 2.48729 0.00001 0.00000 0.00008 0.00010 2.48739 R6 6.88010 -0.00007 0.00000 0.00416 0.00416 6.88426 R7 2.03532 0.00004 0.00000 0.00003 0.00004 2.03535 R8 10.58872 0.00006 0.00000 0.01783 0.01782 10.60654 R9 2.02830 0.00000 0.00000 0.00000 0.00000 2.02830 R10 2.03082 0.00001 0.00000 -0.00001 -0.00001 2.03082 R11 2.48676 -0.00002 0.00000 0.00010 0.00010 2.48686 R12 2.03069 0.00000 0.00000 0.00001 0.00001 2.03070 R13 2.02836 0.00001 0.00000 0.00002 0.00002 2.02838 R14 2.85232 -0.00005 0.00000 -0.00004 -0.00004 2.85229 R15 2.03515 0.00002 0.00000 0.00007 0.00007 2.03523 R16 2.04729 -0.00002 0.00000 0.00007 0.00007 2.04736 R17 2.05068 0.00001 0.00000 0.00013 0.00013 2.05080 R18 8.28884 -0.00009 0.00000 -0.00100 -0.00101 8.28782 R19 5.51319 -0.00006 0.00000 0.00258 0.00258 5.51577 A1 1.95742 -0.00001 0.00000 0.00009 0.00009 1.95752 A2 1.91204 0.00003 0.00000 -0.00005 -0.00005 1.91199 A3 1.90888 0.00004 0.00000 0.00014 0.00014 1.90902 A4 1.90214 -0.00004 0.00000 -0.00024 -0.00024 1.90190 A5 1.91247 -0.00002 0.00000 0.00003 0.00003 1.91250 A6 1.86876 0.00000 0.00000 0.00002 0.00002 1.86878 A7 2.17424 0.00007 0.00000 0.00019 0.00020 2.17445 A8 0.60389 0.00002 0.00000 -0.00165 -0.00165 0.60224 A9 2.01968 -0.00007 0.00000 -0.00005 -0.00006 2.01961 A10 1.98334 0.00008 0.00000 0.00583 0.00584 1.98918 A11 2.08913 0.00000 0.00000 -0.00011 -0.00012 2.08901 A12 2.00488 -0.00007 0.00000 -0.00431 -0.00430 2.00057 A13 0.85960 -0.00007 0.00000 -0.00503 -0.00503 0.85458 A14 2.12907 0.00002 0.00000 -0.00034 -0.00035 2.12872 A15 2.12437 0.00004 0.00000 0.00026 0.00026 2.12463 A16 2.65179 -0.00001 0.00000 -0.00144 -0.00145 2.65034 A17 1.37502 0.00010 0.00000 0.00491 0.00490 1.37992 A18 2.02974 -0.00006 0.00000 0.00009 0.00009 2.02983 A19 0.24737 0.00002 0.00000 -0.00317 -0.00317 0.24421 A20 2.03107 -0.00003 0.00000 -0.00086 -0.00085 2.03022 A21 2.18796 0.00003 0.00000 0.00192 0.00190 2.18986 A22 2.12729 -0.00002 0.00000 0.00008 0.00007 2.12736 A23 2.12545 0.00002 0.00000 0.00001 0.00003 2.12548 A24 2.03045 0.00000 0.00000 -0.00010 -0.00010 2.03035 A25 2.66501 -0.00002 0.00000 0.00260 0.00261 2.66763 A26 0.61041 0.00002 0.00000 -0.00165 -0.00165 0.60876 A27 1.45469 0.00001 0.00000 -0.00016 -0.00017 1.45452 A28 2.18373 -0.00002 0.00000 0.00046 0.00050 2.18423 A29 2.09031 -0.00001 0.00000 -0.00005 -0.00008 2.09023 A30 2.00912 0.00003 0.00000 -0.00040 -0.00041 2.00871 A31 1.94816 -0.00001 0.00000 0.00014 0.00013 1.94829 A32 1.92451 -0.00005 0.00000 -0.00005 -0.00005 1.92446 A33 1.90095 -0.00002 0.00000 -0.00021 -0.00021 1.90073 A34 1.91485 0.00003 0.00000 0.00022 0.00022 1.91507 A35 1.89866 0.00002 0.00000 -0.00040 -0.00040 1.89826 A36 1.87502 0.00003 0.00000 0.00030 0.00030 1.87532 A37 0.75321 0.00004 0.00000 0.00281 0.00281 0.75602 A38 1.28259 -0.00003 0.00000 -0.00090 -0.00090 1.28169 A39 0.68141 0.00005 0.00000 -0.00143 -0.00143 0.67998 A40 0.69103 0.00003 0.00000 -0.00149 -0.00148 0.68955 D1 2.04321 0.00005 0.00000 0.00896 0.00896 2.05218 D2 0.61442 -0.00002 0.00000 -0.00078 -0.00079 0.61363 D3 -1.08057 0.00000 0.00000 0.00734 0.00734 -1.07323 D4 -2.12547 0.00001 0.00000 0.00869 0.00869 -2.11678 D5 2.72892 -0.00005 0.00000 -0.00106 -0.00106 2.72786 D6 1.03394 -0.00003 0.00000 0.00706 0.00706 1.04100 D7 -0.08219 0.00005 0.00000 0.00876 0.00876 -0.07343 D8 -1.51099 -0.00001 0.00000 -0.00098 -0.00099 -1.51197 D9 3.07721 0.00001 0.00000 0.00714 0.00714 3.08435 D10 -2.12679 0.00003 0.00000 -0.00455 -0.00454 -2.13133 D11 2.02331 0.00003 0.00000 -0.00489 -0.00489 2.01842 D12 -0.03009 0.00003 0.00000 -0.00510 -0.00509 -0.03518 D13 2.03620 0.00002 0.00000 -0.00438 -0.00438 2.03182 D14 -0.09689 0.00002 0.00000 -0.00473 -0.00472 -0.10161 D15 -2.15028 0.00003 0.00000 -0.00493 -0.00493 -2.15521 D16 -0.00344 0.00006 0.00000 -0.00429 -0.00428 -0.00772 D17 -2.13652 0.00005 0.00000 -0.00463 -0.00462 -2.14115 D18 2.09327 0.00006 0.00000 -0.00483 -0.00483 2.08844 D19 2.63186 0.00001 0.00000 -0.00058 -0.00059 2.63127 D20 0.47960 0.00001 0.00000 -0.00081 -0.00082 0.47879 D21 -1.58094 0.00007 0.00000 -0.00055 -0.00055 -1.58149 D22 -0.56582 -0.00005 0.00000 -0.00241 -0.00239 -0.56821 D23 -3.12508 -0.00003 0.00000 -0.00158 -0.00158 -3.12666 D24 0.01801 -0.00003 0.00000 -0.00171 -0.00170 0.01631 D25 0.09481 0.00001 0.00000 -0.00120 -0.00120 0.09360 D26 -2.46445 0.00003 0.00000 -0.00037 -0.00039 -2.46484 D27 0.67863 0.00003 0.00000 -0.00050 -0.00051 0.67813 D28 2.55730 0.00000 0.00000 -0.00072 -0.00071 2.55659 D29 -0.00196 0.00002 0.00000 0.00011 0.00011 -0.00185 D30 3.14113 0.00001 0.00000 -0.00002 -0.00001 3.14111 D31 -0.36840 0.00004 0.00000 -0.01659 -0.01658 -0.38498 D32 -1.31894 0.00000 0.00000 -0.00455 -0.00455 -1.32349 D33 2.24486 0.00000 0.00000 -0.00933 -0.00934 2.23552 D34 -2.41321 0.00003 0.00000 -0.00916 -0.00915 -2.42235 D35 2.91944 -0.00002 0.00000 0.00288 0.00289 2.92232 D36 0.20005 -0.00001 0.00000 -0.00190 -0.00190 0.19815 D37 1.37359 0.00002 0.00000 -0.01106 -0.01105 1.36255 D38 0.42305 -0.00003 0.00000 0.00098 0.00099 0.42404 D39 -2.29634 -0.00002 0.00000 -0.00380 -0.00380 -2.30014 D40 0.94013 -0.00001 0.00000 -0.00440 -0.00440 0.93573 D41 -2.18458 -0.00005 0.00000 -0.00594 -0.00594 -2.19052 D42 0.27002 -0.00001 0.00000 -0.00172 -0.00172 0.26830 D43 -1.77168 -0.00002 0.00000 -0.01006 -0.01007 -1.78175 D44 0.25989 0.00000 0.00000 -0.00161 -0.00161 0.25827 D45 3.11415 0.00000 0.00000 0.00232 0.00232 3.11647 D46 -0.33106 -0.00009 0.00000 -0.01937 -0.01938 -0.35044 D47 1.70051 -0.00007 0.00000 -0.01093 -0.01092 1.68959 D48 -1.72842 -0.00007 0.00000 -0.00700 -0.00699 -1.73540 D49 1.86832 -0.00003 0.00000 -0.01010 -0.01011 1.85821 D50 -2.38330 -0.00001 0.00000 -0.00165 -0.00165 -2.38495 D51 0.47097 -0.00001 0.00000 0.00228 0.00228 0.47325 D52 0.62491 -0.00006 0.00000 -0.00139 -0.00140 0.62351 D53 1.23170 -0.00003 0.00000 -0.00877 -0.00878 1.22292 D54 -1.90187 -0.00002 0.00000 -0.01019 -0.01020 -1.91207 D55 -0.61299 -0.00004 0.00000 0.00935 0.00934 -0.60365 D56 -0.00620 -0.00001 0.00000 0.00196 0.00196 -0.00424 D57 -3.13977 0.00000 0.00000 0.00054 0.00054 -3.13923 D58 2.52905 -0.00002 0.00000 0.00878 0.00878 2.53783 D59 3.13585 0.00001 0.00000 0.00140 0.00140 3.13724 D60 0.00228 0.00002 0.00000 -0.00002 -0.00003 0.00225 D61 0.60531 -0.00001 0.00000 -0.00074 -0.00075 0.60457 D62 2.74394 -0.00005 0.00000 -0.00056 -0.00056 2.74338 D63 -1.49273 0.00001 0.00000 -0.00031 -0.00031 -1.49304 D64 -2.06237 0.00002 0.00000 -0.00757 -0.00758 -2.06995 D65 0.07626 -0.00002 0.00000 -0.00739 -0.00739 0.06886 D66 2.12277 0.00004 0.00000 -0.00714 -0.00714 2.11563 D67 1.07153 0.00001 0.00000 -0.00621 -0.00621 1.06532 D68 -3.07303 -0.00003 0.00000 -0.00603 -0.00603 -3.07906 D69 -1.02652 0.00003 0.00000 -0.00577 -0.00577 -1.03229 D70 0.17473 0.00001 0.00000 -0.00017 -0.00017 0.17455 D71 3.04666 -0.00002 0.00000 0.00466 0.00466 3.05132 D72 -0.08768 -0.00001 0.00000 0.00337 0.00337 -0.08432 D73 0.48805 -0.00001 0.00000 -0.00086 -0.00086 0.48718 D74 -1.66456 0.00001 0.00000 -0.00114 -0.00115 -1.66571 D75 2.55738 -0.00005 0.00000 -0.00096 -0.00097 2.55641 D76 -2.11921 -0.00004 0.00000 -0.00556 -0.00555 -2.12476 D77 -1.54921 0.00002 0.00000 -0.00496 -0.00496 -1.55417 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.019049 0.001800 NO RMS Displacement 0.004411 0.001200 NO Predicted change in Energy=-2.109261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532166 0.493373 -0.621226 2 6 0 1.890612 0.480458 0.036974 3 6 0 2.750472 -0.512882 -0.043527 4 6 0 -2.862014 -0.492208 0.005339 5 6 0 -1.582798 -0.586237 0.299604 6 6 0 -0.632503 0.579493 0.426864 7 1 0 0.463403 1.340793 -1.295379 8 1 0 2.137023 1.353662 0.617373 9 1 0 -1.141827 -1.554979 0.463922 10 1 0 -1.176151 1.509088 0.308148 11 1 0 -0.207767 0.576189 1.425528 12 1 0 0.415018 -0.400895 -1.221451 13 1 0 3.701351 -0.483037 0.453443 14 1 0 2.538360 -1.399326 -0.612845 15 1 0 -3.336557 0.456336 -0.167395 16 1 0 -3.488789 -1.359828 -0.075373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509560 0.000000 3 C 2.503431 1.316269 0.000000 4 C 3.589487 4.851241 5.612737 0.000000 5 C 2.546872 3.642992 4.347453 1.315989 0.000000 6 C 1.569192 2.554982 3.585955 2.509372 1.509364 7 H 1.085049 2.133604 3.199052 4.013746 3.231772 8 H 2.202223 1.077063 2.072944 5.363971 4.207285 9 H 2.859292 3.677088 4.061214 2.073361 1.076995 10 H 2.194028 3.246021 4.430621 2.634201 2.134437 11 H 2.177972 2.518024 3.477841 3.194282 2.123593 12 H 1.083378 2.130210 2.618090 3.500327 2.517782 13 H 3.485975 2.092974 1.073331 6.578650 5.287395 14 H 2.758114 2.091753 1.074661 5.510813 4.298560 15 H 3.895427 5.231219 6.164953 1.074599 2.093016 16 H 4.460985 5.686584 6.296563 1.073371 2.090898 6 7 8 9 10 6 C 0.000000 7 H 2.178694 0.000000 8 H 2.881996 2.541611 0.000000 9 H 2.194711 3.749320 4.385726 0.000000 10 H 1.083417 2.299513 3.331200 3.068216 0.000000 11 H 1.085238 2.904897 2.599157 2.517743 1.748315 12 H 2.185269 1.743928 3.070023 2.568298 2.918822 13 H 4.462282 4.107194 2.418152 4.960397 5.270644 14 H 3.879574 3.504219 3.041948 3.837633 4.806734 15 H 2.771320 4.061318 5.601886 3.043155 2.449854 16 H 3.488779 4.939796 6.284320 2.416020 3.704870 11 12 13 14 15 11 H 0.000000 12 H 2.889472 0.000000 13 H 4.165106 3.689444 0.000000 14 H 3.949536 2.424015 1.824583 0.000000 15 H 3.512989 3.990012 7.127412 6.177099 0.000000 16 H 4.094627 4.180042 7.262680 6.051195 1.824855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579415 0.453814 -0.614940 2 6 0 1.907006 0.352989 0.096473 3 6 0 2.697888 -0.698446 0.057027 4 6 0 -2.897098 -0.287322 -0.115954 5 6 0 -1.639989 -0.467126 0.229262 6 6 0 -0.616291 0.630941 0.385699 7 1 0 0.596269 1.297307 -1.297264 8 1 0 2.191017 1.212611 0.679955 9 1 0 -1.274462 -1.462511 0.417719 10 1 0 -1.088673 1.594857 0.239028 11 1 0 -0.231997 0.607928 1.400357 12 1 0 0.423553 -0.435998 -1.212978 13 1 0 3.628474 -0.729875 0.590939 14 1 0 2.446710 -1.573550 -0.513936 15 1 0 -3.297172 0.690165 -0.314004 16 1 0 -3.579307 -1.110039 -0.215214 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1593057 1.4958172 1.4217866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7628239978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001860 0.000075 -0.000155 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=4722454. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686901349 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251939 -0.000033575 -0.000045450 2 6 -0.000084050 -0.000376236 -0.000069096 3 6 0.000025774 0.000025134 0.000023545 4 6 0.000097928 0.000211082 -0.000195544 5 6 -0.000000058 -0.000177600 0.000257234 6 6 -0.000222415 -0.000060119 0.000202120 7 1 -0.000032995 0.000030461 0.000054079 8 1 -0.000158297 0.000035565 -0.000062944 9 1 0.000007216 0.000040213 -0.000022881 10 1 0.000063264 -0.000078296 -0.000136646 11 1 0.000043048 0.000055573 -0.000038243 12 1 -0.000087263 0.000134060 -0.000029300 13 1 -0.000000031 0.000180072 -0.000009366 14 1 0.000083292 -0.000029412 0.000014802 15 1 0.000019870 0.000030256 0.000114338 16 1 -0.000007223 0.000012820 -0.000056649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376236 RMS 0.000117558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090068 RMS 0.000036002 Search for a saddle point. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00053 0.00101 0.00370 0.00956 0.01446 Eigenvalues --- 0.01577 0.01671 0.01947 0.02222 0.02357 Eigenvalues --- 0.02537 0.03042 0.03695 0.04308 0.04783 Eigenvalues --- 0.05785 0.06024 0.06430 0.07255 0.07689 Eigenvalues --- 0.07770 0.09337 0.11006 0.12556 0.14326 Eigenvalues --- 0.14934 0.15495 0.15869 0.24398 0.25148 Eigenvalues --- 0.29182 0.30740 0.31858 0.32863 0.33711 Eigenvalues --- 0.33741 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40515 0.560341000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 R8 D77 D49 1 0.30056 -0.22962 -0.22375 0.20651 0.20067 D15 D18 D14 D17 D13 1 0.19858 0.19514 0.19425 0.19081 0.18554 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01765 -0.00070 -0.00003 -0.00053 2 R2 -0.22609 0.00299 -0.00003 0.00101 3 R3 -0.00169 0.00001 -0.00001 0.00370 4 R4 -0.03944 -0.00009 0.00004 0.00956 5 R5 -0.02141 -0.00065 -0.00004 0.01446 6 R6 -0.12832 -0.14421 -0.00004 0.01577 7 R7 -0.01411 0.00077 -0.00001 0.01671 8 R8 -0.05994 -0.22375 0.00004 0.01947 9 R9 -0.00240 0.00007 0.00001 0.02222 10 R10 -0.00230 0.00000 -0.00002 0.02357 11 R11 0.02021 0.00112 0.00001 0.02537 12 R12 -0.00230 -0.00017 -0.00003 0.03042 13 R13 -0.00241 0.00016 0.00009 0.03695 14 R14 -0.03366 0.00190 0.00000 0.04308 15 R15 -0.02377 -0.00060 0.00010 0.04783 16 R16 -0.04885 0.00049 -0.00010 0.05785 17 R17 -0.00170 0.00024 0.00006 0.06024 18 R18 -0.25020 -0.22962 -0.00016 0.06430 19 R19 -0.34505 -0.10514 -0.00002 0.07255 20 A1 0.06398 -0.00725 -0.00004 0.07689 21 A2 -0.00902 -0.00664 0.00007 0.07770 22 A3 -0.02668 0.01012 0.00010 0.09337 23 A4 -0.05820 -0.00093 -0.00004 0.11006 24 A5 0.00034 0.00331 0.00020 0.12556 25 A6 0.02799 0.00175 0.00010 0.14326 26 A7 0.04429 0.01434 -0.00006 0.14934 27 A8 0.00328 0.06573 -0.00004 0.15495 28 A9 -0.03696 -0.01067 0.00001 0.15869 29 A10 0.04022 -0.06291 -0.00008 0.24398 30 A11 -0.00711 -0.00375 -0.00013 0.25148 31 A12 -0.02821 0.02596 -0.00002 0.29182 32 A13 -0.02552 0.05938 0.00005 0.30740 33 A14 0.01393 -0.00529 0.00001 0.31858 34 A15 -0.02188 0.00386 -0.00001 0.32863 35 A16 -0.02181 -0.04118 0.00001 0.33711 36 A17 -0.00058 -0.02574 -0.00002 0.33741 37 A18 0.00800 0.00144 0.00000 0.34986 38 A19 0.02383 -0.04456 0.00000 0.34989 39 A20 -0.00793 0.05622 0.00000 0.35180 40 A21 -0.01849 -0.04723 0.00000 0.35186 41 A22 -0.00020 -0.00182 -0.00009 0.40515 42 A23 -0.01649 0.00243 0.00004 0.56034 43 A24 0.01669 -0.00061 0.000001000.00000 44 A25 0.00555 0.06129 0.000001000.00000 45 A26 0.00059 0.05460 0.000001000.00000 46 A27 -0.01652 -0.06267 0.000001000.00000 47 A28 -0.00392 -0.01888 0.000001000.00000 48 A29 0.01487 0.00725 0.000001000.00000 49 A30 -0.01098 0.01159 0.000001000.00000 50 A31 0.06937 0.00763 0.000001000.00000 51 A32 -0.02291 -0.00332 0.000001000.00000 52 A33 -0.05646 0.00052 0.000001000.00000 53 A34 -0.02988 -0.00911 0.000001000.00000 54 A35 0.04191 0.00637 0.000001000.00000 55 A36 -0.00405 -0.00224 0.000001000.00000 56 A37 0.04618 -0.02295 0.000001000.00000 57 A38 0.03092 0.06117 0.000001000.00000 58 A39 0.04237 0.06242 0.000001000.00000 59 A40 0.02223 0.05669 0.000001000.00000 60 D1 0.04496 -0.06656 0.000001000.00000 61 D2 0.03161 0.02169 0.000001000.00000 62 D3 0.02911 -0.06062 0.000001000.00000 63 D4 0.00734 -0.07711 0.000001000.00000 64 D5 -0.00601 0.01114 0.000001000.00000 65 D6 -0.00851 -0.07117 0.000001000.00000 66 D7 0.02050 -0.07298 0.000001000.00000 67 D8 0.00715 0.01527 0.000001000.00000 68 D9 0.00465 -0.06704 0.000001000.00000 69 D10 0.11202 0.17179 0.000001000.00000 70 D11 0.11860 0.18050 0.000001000.00000 71 D12 0.17049 0.18483 0.000001000.00000 72 D13 0.12170 0.18554 0.000001000.00000 73 D14 0.12828 0.19425 0.000001000.00000 74 D15 0.18017 0.19858 0.000001000.00000 75 D16 0.12118 0.18210 0.000001000.00000 76 D17 0.12776 0.19081 0.000001000.00000 77 D18 0.17965 0.19514 0.000001000.00000 78 D19 0.11552 0.03827 0.000001000.00000 79 D20 0.05303 0.03850 0.000001000.00000 80 D21 0.10622 0.03684 0.000001000.00000 81 D22 -0.00258 -0.05801 0.000001000.00000 82 D23 0.03071 0.00482 0.000001000.00000 83 D24 -0.01138 0.00556 0.000001000.00000 84 D25 0.01645 -0.01445 0.000001000.00000 85 D26 0.04974 0.04837 0.000001000.00000 86 D27 0.00765 0.04912 0.000001000.00000 87 D28 0.01363 -0.06422 0.000001000.00000 88 D29 0.04692 -0.00139 0.000001000.00000 89 D30 0.00483 -0.00065 0.000001000.00000 90 D31 0.15301 0.09469 0.000001000.00000 91 D32 0.18400 0.17520 0.000001000.00000 92 D33 0.16644 0.08367 0.000001000.00000 93 D34 0.13141 -0.00378 0.000001000.00000 94 D35 0.16240 0.07673 0.000001000.00000 95 D36 0.14484 -0.01480 0.000001000.00000 96 D37 0.12737 0.05301 0.000001000.00000 97 D38 0.15836 0.13352 0.000001000.00000 98 D39 0.14080 0.04199 0.000001000.00000 99 D40 0.01903 0.09970 0.000001000.00000 100 D41 0.00348 0.10515 0.000001000.00000 101 D42 0.02569 0.02253 0.000001000.00000 102 D43 0.16307 0.14697 0.000001000.00000 103 D44 0.16058 -0.03393 0.000001000.00000 104 D45 0.12225 0.00305 0.000001000.00000 105 D46 0.17021 0.30056 0.000001000.00000 106 D47 0.16772 0.11966 0.000001000.00000 107 D48 0.12940 0.15664 0.000001000.00000 108 D49 0.16325 0.20067 0.000001000.00000 109 D50 0.16076 0.01976 0.000001000.00000 110 D51 0.12244 0.05674 0.000001000.00000 111 D52 0.02414 0.16061 0.000001000.00000 112 D53 0.00732 0.16475 0.000001000.00000 113 D54 0.01248 0.17172 0.000001000.00000 114 D55 0.01001 -0.01480 0.000001000.00000 115 D56 -0.00682 -0.01066 0.000001000.00000 116 D57 -0.00165 -0.00369 0.000001000.00000 117 D58 -0.00558 -0.01330 0.000001000.00000 118 D59 -0.02241 -0.00917 0.000001000.00000 119 D60 -0.01724 -0.00220 0.000001000.00000 120 D61 0.03860 0.03673 0.000001000.00000 121 D62 0.03563 0.03132 0.000001000.00000 122 D63 0.03805 0.02714 0.000001000.00000 123 D64 0.02030 -0.05997 0.000001000.00000 124 D65 0.01733 -0.06538 0.000001000.00000 125 D66 0.01975 -0.06956 0.000001000.00000 126 D67 0.01543 -0.06666 0.000001000.00000 127 D68 0.01246 -0.07207 0.000001000.00000 128 D69 0.01488 -0.07625 0.000001000.00000 129 D70 0.02695 0.00626 0.000001000.00000 130 D71 0.03393 0.03233 0.000001000.00000 131 D72 0.03858 0.03874 0.000001000.00000 132 D73 0.03853 0.03340 0.000001000.00000 133 D74 -0.01323 0.03219 0.000001000.00000 134 D75 -0.04463 0.03085 0.000001000.00000 135 D76 0.14585 0.05045 0.000001000.00000 136 D77 0.16523 0.20651 0.000001000.00000 RFO step: Lambda0=1.493551768D-06 Lambda=-3.58976646D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00528716 RMS(Int)= 0.00003238 Iteration 2 RMS(Cart)= 0.00002091 RMS(Int)= 0.00002163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85265 -0.00006 0.00000 -0.00036 -0.00034 2.85232 R2 2.96534 0.00009 0.00000 0.00016 0.00015 2.96549 R3 2.05044 -0.00001 0.00000 0.00003 0.00003 2.05047 R4 2.04729 -0.00003 0.00000 -0.00009 -0.00006 2.04723 R5 2.48739 -0.00002 0.00000 -0.00012 -0.00016 2.48723 R6 6.88426 -0.00004 0.00000 -0.00861 -0.00860 6.87566 R7 2.03535 0.00002 0.00000 0.00002 0.00001 2.03537 R8 10.60654 0.00001 0.00000 -0.00368 -0.00370 10.60284 R9 2.02830 0.00000 0.00000 0.00002 0.00002 2.02832 R10 2.03082 0.00000 0.00000 -0.00003 -0.00003 2.03078 R11 2.48686 -0.00007 0.00000 -0.00001 0.00000 2.48686 R12 2.03070 0.00000 0.00000 -0.00002 -0.00002 2.03067 R13 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 R14 2.85229 -0.00006 0.00000 -0.00008 -0.00005 2.85223 R15 2.03523 0.00000 0.00000 -0.00012 -0.00012 2.03510 R16 2.04736 -0.00004 0.00000 -0.00008 -0.00006 2.04731 R17 2.05080 -0.00002 0.00000 0.00000 0.00000 2.05081 R18 8.28782 -0.00008 0.00000 -0.02046 -0.02045 8.26737 R19 5.51577 -0.00006 0.00000 -0.00738 -0.00739 5.50839 A1 1.95752 0.00000 0.00000 -0.00038 -0.00035 1.95717 A2 1.91199 0.00002 0.00000 -0.00097 -0.00096 1.91104 A3 1.90902 0.00002 0.00000 0.00122 0.00121 1.91023 A4 1.90190 -0.00003 0.00000 -0.00029 -0.00031 1.90159 A5 1.91250 -0.00001 0.00000 0.00049 0.00049 1.91299 A6 1.86878 0.00000 0.00000 -0.00007 -0.00007 1.86871 A7 2.17445 0.00008 0.00000 0.00195 0.00197 2.17642 A8 0.60224 0.00002 0.00000 0.00402 0.00401 0.60626 A9 2.01961 -0.00008 0.00000 -0.00151 -0.00151 2.01811 A10 1.98918 0.00008 0.00000 0.00038 0.00040 1.98958 A11 2.08901 0.00000 0.00000 -0.00042 -0.00045 2.08856 A12 2.00057 -0.00008 0.00000 -0.00205 -0.00206 1.99851 A13 0.85458 -0.00007 0.00000 0.00008 0.00005 0.85463 A14 2.12872 0.00003 0.00000 -0.00087 -0.00085 2.12787 A15 2.12463 0.00002 0.00000 0.00060 0.00059 2.12522 A16 2.65034 -0.00001 0.00000 -0.00442 -0.00442 2.64592 A17 1.37992 0.00009 0.00000 0.00257 0.00259 1.38251 A18 2.02983 -0.00005 0.00000 0.00027 0.00027 2.03010 A19 0.24421 0.00003 0.00000 -0.00512 -0.00509 0.23912 A20 2.03022 -0.00004 0.00000 0.00348 0.00346 2.03368 A21 2.18986 0.00003 0.00000 -0.00214 -0.00214 2.18772 A22 2.12736 -0.00002 0.00000 -0.00015 -0.00013 2.12723 A23 2.12548 0.00001 0.00000 0.00010 0.00008 2.12556 A24 2.03035 0.00001 0.00000 0.00005 0.00005 2.03040 A25 2.66763 -0.00002 0.00000 0.00607 0.00603 2.67365 A26 0.60876 0.00001 0.00000 0.00313 0.00315 0.61191 A27 1.45452 0.00002 0.00000 -0.00500 -0.00498 1.44954 A28 2.18423 -0.00001 0.00000 -0.00152 -0.00155 2.18268 A29 2.09023 -0.00001 0.00000 0.00081 0.00083 2.09106 A30 2.00871 0.00003 0.00000 0.00072 0.00072 2.00943 A31 1.94829 0.00001 0.00000 0.00081 0.00081 1.94910 A32 1.92446 -0.00004 0.00000 -0.00058 -0.00057 1.92389 A33 1.90073 -0.00002 0.00000 0.00008 0.00009 1.90082 A34 1.91507 0.00001 0.00000 -0.00079 -0.00080 1.91427 A35 1.89826 0.00001 0.00000 0.00065 0.00064 1.89891 A36 1.87532 0.00002 0.00000 -0.00019 -0.00019 1.87513 A37 0.75602 0.00005 0.00000 0.00107 0.00108 0.75710 A38 1.28169 -0.00004 0.00000 0.00402 0.00401 1.28570 A39 0.67998 0.00005 0.00000 0.00449 0.00450 0.68448 A40 0.68955 0.00002 0.00000 0.00361 0.00363 0.69317 D1 2.05218 0.00003 0.00000 0.00240 0.00240 2.05458 D2 0.61363 -0.00002 0.00000 0.00111 0.00110 0.61473 D3 -1.07323 0.00000 0.00000 0.00140 0.00141 -1.07182 D4 -2.11678 0.00001 0.00000 0.00111 0.00112 -2.11566 D5 2.72786 -0.00004 0.00000 -0.00018 -0.00018 2.72768 D6 1.04100 -0.00002 0.00000 0.00011 0.00012 1.04112 D7 -0.07343 0.00003 0.00000 0.00118 0.00118 -0.07225 D8 -1.51197 -0.00003 0.00000 -0.00011 -0.00013 -1.51210 D9 3.08435 -0.00001 0.00000 0.00018 0.00018 3.08453 D10 -2.13133 0.00002 0.00000 0.01039 0.01042 -2.12092 D11 2.01842 0.00002 0.00000 0.01125 0.01128 2.02970 D12 -0.03518 0.00003 0.00000 0.01177 0.01178 -0.02340 D13 2.03182 0.00002 0.00000 0.01206 0.01206 2.04388 D14 -0.10161 0.00002 0.00000 0.01292 0.01293 -0.08868 D15 -2.15521 0.00003 0.00000 0.01344 0.01343 -2.14179 D16 -0.00772 0.00005 0.00000 0.01203 0.01205 0.00434 D17 -2.14115 0.00005 0.00000 0.01289 0.01291 -2.12823 D18 2.08844 0.00006 0.00000 0.01341 0.01342 2.10185 D19 2.63127 0.00001 0.00000 0.00345 0.00344 2.63471 D20 0.47879 0.00000 0.00000 0.00280 0.00276 0.48155 D21 -1.58149 0.00004 0.00000 0.00293 0.00291 -1.57858 D22 -0.56821 -0.00004 0.00000 -0.00654 -0.00654 -0.57475 D23 -3.12666 -0.00002 0.00000 -0.00116 -0.00116 -3.12781 D24 0.01631 -0.00002 0.00000 -0.00072 -0.00073 0.01558 D25 0.09360 0.00001 0.00000 -0.00172 -0.00171 0.09189 D26 -2.46484 0.00003 0.00000 0.00366 0.00367 -2.46117 D27 0.67813 0.00003 0.00000 0.00410 0.00410 0.68223 D28 2.55659 -0.00001 0.00000 -0.00552 -0.00551 2.55108 D29 -0.00185 0.00002 0.00000 -0.00014 -0.00013 -0.00198 D30 3.14111 0.00002 0.00000 0.00030 0.00030 3.14141 D31 -0.38498 0.00006 0.00000 -0.00392 -0.00396 -0.38894 D32 -1.32349 -0.00001 0.00000 0.01062 0.01060 -1.31289 D33 2.23552 0.00001 0.00000 -0.00016 -0.00015 2.23537 D34 -2.42235 0.00004 0.00000 -0.00591 -0.00596 -2.42831 D35 2.92232 -0.00003 0.00000 0.00863 0.00860 2.93092 D36 0.19815 -0.00001 0.00000 -0.00215 -0.00215 0.19600 D37 1.36255 0.00003 0.00000 -0.00291 -0.00294 1.35960 D38 0.42404 -0.00004 0.00000 0.01163 0.01161 0.43565 D39 -2.30014 -0.00002 0.00000 0.00085 0.00087 -2.29927 D40 0.93573 -0.00002 0.00000 0.00429 0.00428 0.94002 D41 -2.19052 -0.00006 0.00000 0.00332 0.00332 -2.18720 D42 0.26830 -0.00002 0.00000 0.00040 0.00040 0.26870 D43 -1.78175 -0.00004 0.00000 0.00384 0.00388 -1.77787 D44 0.25827 -0.00002 0.00000 -0.00401 -0.00400 0.25427 D45 3.11647 -0.00001 0.00000 0.00197 0.00197 3.11843 D46 -0.35044 -0.00009 0.00000 0.00695 0.00696 -0.34347 D47 1.68959 -0.00007 0.00000 -0.00091 -0.00091 1.68867 D48 -1.73540 -0.00006 0.00000 0.00507 0.00505 -1.73035 D49 1.85821 -0.00003 0.00000 0.00816 0.00818 1.86639 D50 -2.38495 -0.00001 0.00000 0.00031 0.00030 -2.38465 D51 0.47325 -0.00001 0.00000 0.00629 0.00627 0.47952 D52 0.62351 -0.00008 0.00000 0.01002 0.01010 0.63360 D53 1.22292 -0.00004 0.00000 0.00507 0.00506 1.22798 D54 -1.91207 -0.00003 0.00000 0.00540 0.00542 -1.90665 D55 -0.60365 -0.00007 0.00000 0.00396 0.00401 -0.59964 D56 -0.00424 -0.00003 0.00000 -0.00098 -0.00103 -0.00526 D57 -3.13923 -0.00001 0.00000 -0.00066 -0.00067 -3.13989 D58 2.53783 -0.00003 0.00000 0.00461 0.00467 2.54250 D59 3.13724 0.00000 0.00000 -0.00034 -0.00037 3.13688 D60 0.00225 0.00002 0.00000 -0.00002 -0.00001 0.00224 D61 0.60457 -0.00001 0.00000 0.00229 0.00224 0.60680 D62 2.74338 -0.00004 0.00000 0.00155 0.00151 2.74489 D63 -1.49304 -0.00001 0.00000 0.00125 0.00120 -1.49184 D64 -2.06995 0.00003 0.00000 -0.00960 -0.00957 -2.07952 D65 0.06886 0.00000 0.00000 -0.01034 -0.01030 0.05857 D66 2.11563 0.00003 0.00000 -0.01064 -0.01060 2.10503 D67 1.06532 0.00001 0.00000 -0.00991 -0.00991 1.05541 D68 -3.07906 -0.00002 0.00000 -0.01064 -0.01064 -3.08969 D69 -1.03229 0.00002 0.00000 -0.01095 -0.01095 -1.04324 D70 0.17455 0.00001 0.00000 0.00053 0.00053 0.17508 D71 3.05132 -0.00002 0.00000 0.00539 0.00537 3.05669 D72 -0.08432 -0.00001 0.00000 0.00569 0.00571 -0.07861 D73 0.48718 -0.00001 0.00000 0.00203 0.00200 0.48918 D74 -1.66571 -0.00001 0.00000 0.00193 0.00190 -1.66380 D75 2.55641 -0.00004 0.00000 0.00169 0.00168 2.55809 D76 -2.12476 -0.00004 0.00000 0.00000 0.00002 -2.12475 D77 -1.55417 0.00001 0.00000 0.01391 0.01387 -1.54029 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.022047 0.001800 NO RMS Displacement 0.005283 0.001200 NO Predicted change in Energy=-1.009833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533571 0.496366 -0.623281 2 6 0 1.889578 0.476789 0.039362 3 6 0 2.749101 -0.516644 -0.042187 4 6 0 -2.861387 -0.495044 0.010694 5 6 0 -1.580416 -0.586438 0.298088 6 6 0 -0.634033 0.582832 0.421630 7 1 0 0.470364 1.347274 -1.293596 8 1 0 2.134905 1.347309 0.624245 9 1 0 -1.135426 -1.553938 0.458425 10 1 0 -1.180918 1.509645 0.296481 11 1 0 -0.211757 0.586859 1.421337 12 1 0 0.414816 -0.394481 -1.228200 13 1 0 3.698141 -0.488468 0.458405 14 1 0 2.539132 -1.400769 -0.615854 15 1 0 -3.339179 0.452729 -0.157165 16 1 0 -3.486490 -1.364021 -0.068385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509382 0.000000 3 C 2.504483 1.316184 0.000000 4 C 3.593126 4.849428 5.610779 0.000000 5 C 2.547612 3.638441 4.343430 1.315992 0.000000 6 C 1.569272 2.554601 3.587419 2.508344 1.509336 7 H 1.085063 2.132766 3.198884 4.024409 3.237035 8 H 2.201067 1.077069 2.072605 5.360377 4.201115 9 H 2.856463 3.667440 4.051684 2.073803 1.076931 10 H 2.193666 3.249746 4.434591 2.631430 2.133814 11 H 2.178110 2.517455 3.482285 3.190762 2.124039 12 H 1.083346 2.130903 2.621152 3.504066 2.519396 13 H 3.486323 2.092419 1.073342 6.574792 5.281900 14 H 2.760698 2.091997 1.074643 5.511670 4.297569 15 H 3.900943 5.232504 6.166041 1.074587 2.092934 16 H 4.464284 5.683511 6.292959 1.073372 2.090946 6 7 8 9 10 6 C 0.000000 7 H 2.178546 0.000000 8 H 2.879669 2.539451 0.000000 9 H 2.195115 3.750355 4.374905 0.000000 10 H 1.083387 2.298138 3.335935 3.068197 0.000000 11 H 1.085241 2.900755 2.592385 2.522573 1.748173 12 H 2.185672 1.743866 3.069868 2.567546 2.914912 13 H 4.462821 4.105849 2.416875 4.949606 5.274836 14 H 3.883300 3.505834 3.041904 3.831437 4.810576 15 H 2.769430 4.074837 5.601470 3.043385 2.445599 16 H 3.488102 4.950652 6.279420 2.416836 3.702262 11 12 13 14 15 11 H 0.000000 12 H 2.894075 0.000000 13 H 4.167838 3.692383 0.000000 14 H 3.958308 2.429054 1.824727 0.000000 15 H 3.505771 3.994666 7.126616 6.180646 0.000000 16 H 4.092564 4.183942 7.256929 6.050553 1.824874 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581076 0.459463 -0.615269 2 6 0 1.905416 0.350402 0.100597 3 6 0 2.696486 -0.700613 0.056819 4 6 0 -2.896732 -0.290624 -0.112501 5 6 0 -1.637451 -0.468556 0.225709 6 6 0 -0.617808 0.633220 0.382278 7 1 0 0.603399 1.308369 -1.290711 8 1 0 2.187409 1.205617 0.691501 9 1 0 -1.267286 -1.463466 0.407121 10 1 0 -1.093746 1.594817 0.232143 11 1 0 -0.235815 0.614467 1.397895 12 1 0 0.424629 -0.424913 -1.221107 13 1 0 3.624823 -0.734928 0.594477 14 1 0 2.448354 -1.571773 -0.521427 15 1 0 -3.300667 0.686828 -0.302655 16 1 0 -3.577028 -1.114770 -0.213038 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1276643 1.4971906 1.4221670 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7698163089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001334 0.000136 -0.000132 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722482. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686903121 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164459 -0.000022712 -0.000041704 2 6 -0.000079701 -0.000229644 -0.000018787 3 6 0.000030933 -0.000018206 -0.000012490 4 6 0.000061103 0.000039153 -0.000138921 5 6 0.000041618 -0.000017444 0.000168033 6 6 -0.000148749 -0.000011210 0.000145878 7 1 -0.000028324 0.000033569 0.000043541 8 1 -0.000113101 0.000030513 -0.000026858 9 1 -0.000010366 0.000014030 0.000009666 10 1 0.000039681 -0.000057964 -0.000096401 11 1 0.000051414 0.000030948 -0.000023287 12 1 -0.000072568 0.000094190 -0.000019229 13 1 -0.000000444 0.000105482 -0.000012785 14 1 0.000058165 -0.000027009 0.000008469 15 1 0.000027122 0.000021096 0.000048562 16 1 -0.000021242 0.000015207 -0.000033688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229644 RMS 0.000073730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063181 RMS 0.000024731 Search for a saddle point. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00045 0.00102 0.00400 0.00911 0.01432 Eigenvalues --- 0.01564 0.01666 0.01942 0.02225 0.02357 Eigenvalues --- 0.02531 0.03048 0.03655 0.04316 0.04741 Eigenvalues --- 0.05761 0.06018 0.06368 0.07262 0.07668 Eigenvalues --- 0.07768 0.09317 0.10980 0.12509 0.14317 Eigenvalues --- 0.14932 0.15507 0.15885 0.24409 0.25137 Eigenvalues --- 0.29170 0.30747 0.31842 0.32847 0.33711 Eigenvalues --- 0.33741 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40467 0.560481000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 R8 D77 D15 1 0.28783 -0.23638 -0.22122 0.21306 0.20748 D49 D18 D14 D17 D13 1 0.20578 0.20481 0.20181 0.19913 0.18976 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01737 -0.00217 0.00001 -0.00045 2 R2 -0.22556 0.00253 -0.00001 0.00102 3 R3 -0.00169 0.00022 0.00000 0.00400 4 R4 -0.03886 -0.00038 0.00004 0.00911 5 R5 -0.02129 -0.00080 -0.00004 0.01432 6 R6 -0.12860 -0.14713 -0.00003 0.01564 7 R7 -0.01407 0.00088 0.00000 0.01666 8 R8 -0.06119 -0.22122 0.00003 0.01942 9 R9 -0.00240 0.00006 0.00000 0.02225 10 R10 -0.00230 0.00003 -0.00001 0.02357 11 R11 0.02008 0.00111 0.00003 0.02531 12 R12 -0.00229 -0.00030 -0.00003 0.03048 13 R13 -0.00240 0.00026 0.00006 0.03655 14 R14 -0.03347 0.00179 0.00000 0.04316 15 R15 -0.02377 -0.00108 0.00005 0.04741 16 R16 -0.04821 0.00022 -0.00007 0.05761 17 R17 -0.00170 0.00009 0.00005 0.06018 18 R18 -0.25028 -0.23638 -0.00010 0.06368 19 R19 -0.34467 -0.11311 -0.00002 0.07262 20 A1 0.06416 -0.00841 0.00004 0.07668 21 A2 -0.00860 -0.00832 0.00004 0.07768 22 A3 -0.02679 0.01411 0.00008 0.09317 23 A4 -0.05828 -0.00337 -0.00002 0.10980 24 A5 0.00014 0.00474 0.00015 0.12509 25 A6 0.02771 0.00160 0.00009 0.14317 26 A7 0.04385 0.01913 -0.00003 0.14932 27 A8 0.00345 0.06661 -0.00004 0.15507 28 A9 -0.03689 -0.01541 -0.00001 0.15885 29 A10 0.03985 -0.05440 -0.00004 0.24409 30 A11 -0.00675 -0.00379 -0.00007 0.25137 31 A12 -0.02827 0.01664 -0.00002 0.29170 32 A13 -0.02549 0.05166 0.00003 0.30747 33 A14 0.01392 -0.00700 0.00001 0.31842 34 A15 -0.02186 0.00548 0.00000 0.32847 35 A16 -0.02178 -0.04192 0.00000 0.33711 36 A17 -0.00060 -0.01759 0.00000 0.33741 37 A18 0.00801 0.00153 0.00001 0.34986 38 A19 0.02462 -0.03119 0.00000 0.34989 39 A20 -0.00823 0.04762 0.00000 0.35180 40 A21 -0.01807 -0.04219 0.00000 0.35186 41 A22 -0.00022 -0.00228 -0.00002 0.40467 42 A23 -0.01645 0.00231 0.00005 0.56048 43 A24 0.01668 -0.00003 0.000001000.00000 44 A25 0.00464 0.04869 0.000001000.00000 45 A26 0.00120 0.05404 0.000001000.00000 46 A27 -0.01631 -0.05546 0.000001000.00000 47 A28 -0.00475 -0.02323 0.000001000.00000 48 A29 0.01521 0.00861 0.000001000.00000 49 A30 -0.01049 0.01456 0.000001000.00000 50 A31 0.06908 0.00845 0.000001000.00000 51 A32 -0.02242 -0.00597 0.000001000.00000 52 A33 -0.05667 0.00061 0.000001000.00000 53 A34 -0.03001 -0.01070 0.000001000.00000 54 A35 0.04160 0.00964 0.000001000.00000 55 A36 -0.00364 -0.00212 0.000001000.00000 56 A37 0.04632 -0.01202 0.000001000.00000 57 A38 0.03081 0.05568 0.000001000.00000 58 A39 0.04257 0.06722 0.000001000.00000 59 A40 0.02307 0.05829 0.000001000.00000 60 D1 0.04457 -0.05780 0.000001000.00000 61 D2 0.03089 0.01960 0.000001000.00000 62 D3 0.02870 -0.05258 0.000001000.00000 63 D4 0.00719 -0.07332 0.000001000.00000 64 D5 -0.00648 0.00408 0.000001000.00000 65 D6 -0.00867 -0.06810 0.000001000.00000 66 D7 0.02020 -0.06804 0.000001000.00000 67 D8 0.00653 0.00936 0.000001000.00000 68 D9 0.00434 -0.06282 0.000001000.00000 69 D10 0.11286 0.17149 0.000001000.00000 70 D11 0.11953 0.18354 0.000001000.00000 71 D12 0.17068 0.18921 0.000001000.00000 72 D13 0.12196 0.18976 0.000001000.00000 73 D14 0.12862 0.20181 0.000001000.00000 74 D15 0.17977 0.20748 0.000001000.00000 75 D16 0.12196 0.18709 0.000001000.00000 76 D17 0.12862 0.19913 0.000001000.00000 77 D18 0.17977 0.20481 0.000001000.00000 78 D19 0.11465 0.04205 0.000001000.00000 79 D20 0.05210 0.04014 0.000001000.00000 80 D21 0.10566 0.04069 0.000001000.00000 81 D22 -0.00273 -0.05754 0.000001000.00000 82 D23 0.03061 0.00352 0.000001000.00000 83 D24 -0.01147 0.00502 0.000001000.00000 84 D25 0.01656 -0.00902 0.000001000.00000 85 D26 0.04990 0.05204 0.000001000.00000 86 D27 0.00782 0.05354 0.000001000.00000 87 D28 0.01352 -0.06303 0.000001000.00000 88 D29 0.04685 -0.00197 0.000001000.00000 89 D30 0.00477 -0.00047 0.000001000.00000 90 D31 0.15364 0.11331 0.000001000.00000 91 D32 0.18341 0.17284 0.000001000.00000 92 D33 0.16650 0.09436 0.000001000.00000 93 D34 0.13226 0.01917 0.000001000.00000 94 D35 0.16203 0.07870 0.000001000.00000 95 D36 0.14512 0.00022 0.000001000.00000 96 D37 0.12826 0.07666 0.000001000.00000 97 D38 0.15803 0.13619 0.000001000.00000 98 D39 0.14112 0.05771 0.000001000.00000 99 D40 0.01926 0.09923 0.000001000.00000 100 D41 0.00375 0.10394 0.000001000.00000 101 D42 0.02574 0.02355 0.000001000.00000 102 D43 0.16271 0.15448 0.000001000.00000 103 D44 0.16092 -0.01587 0.000001000.00000 104 D45 0.12200 0.00883 0.000001000.00000 105 D46 0.16998 0.28783 0.000001000.00000 106 D47 0.16819 0.11748 0.000001000.00000 107 D48 0.12927 0.14218 0.000001000.00000 108 D49 0.16304 0.20578 0.000001000.00000 109 D50 0.16125 0.03544 0.000001000.00000 110 D51 0.12234 0.06014 0.000001000.00000 111 D52 0.02301 0.14314 0.000001000.00000 112 D53 0.00672 0.15378 0.000001000.00000 113 D54 0.01212 0.16473 0.000001000.00000 114 D55 0.00916 -0.02638 0.000001000.00000 115 D56 -0.00714 -0.01574 0.000001000.00000 116 D57 -0.00173 -0.00478 0.000001000.00000 117 D58 -0.00598 -0.02310 0.000001000.00000 118 D59 -0.02228 -0.01246 0.000001000.00000 119 D60 -0.01687 -0.00151 0.000001000.00000 120 D61 0.03750 0.03625 0.000001000.00000 121 D62 0.03479 0.02690 0.000001000.00000 122 D63 0.03742 0.02385 0.000001000.00000 123 D64 0.02036 -0.04091 0.000001000.00000 124 D65 0.01766 -0.05026 0.000001000.00000 125 D66 0.02028 -0.05331 0.000001000.00000 126 D67 0.01527 -0.05142 0.000001000.00000 127 D68 0.01256 -0.06077 0.000001000.00000 128 D69 0.01519 -0.06382 0.000001000.00000 129 D70 0.02709 0.01001 0.000001000.00000 130 D71 0.03322 0.02547 0.000001000.00000 131 D72 0.03810 0.03552 0.000001000.00000 132 D73 0.03809 0.03217 0.000001000.00000 133 D74 -0.01355 0.03277 0.000001000.00000 134 D75 -0.04474 0.02832 0.000001000.00000 135 D76 0.14603 0.06587 0.000001000.00000 136 D77 0.16479 0.21306 0.000001000.00000 RFO step: Lambda0=3.936694266D-07 Lambda=-1.33156258D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00261218 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85232 -0.00004 0.00000 -0.00010 -0.00009 2.85223 R2 2.96549 0.00005 0.00000 -0.00018 -0.00018 2.96531 R3 2.05047 0.00000 0.00000 0.00003 0.00003 2.05050 R4 2.04723 -0.00002 0.00000 -0.00004 -0.00003 2.04719 R5 2.48723 0.00003 0.00000 0.00007 0.00007 2.48729 R6 6.87566 -0.00004 0.00000 0.00393 0.00393 6.87958 R7 2.03537 0.00002 0.00000 0.00000 0.00000 2.03536 R8 10.60284 0.00001 0.00000 0.00869 0.00869 10.61152 R9 2.02832 0.00000 0.00000 -0.00001 -0.00001 2.02832 R10 2.03078 0.00001 0.00000 0.00000 0.00000 2.03078 R11 2.48686 -0.00004 0.00000 -0.00005 -0.00004 2.48682 R12 2.03067 0.00000 0.00000 0.00000 0.00000 2.03067 R13 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 R14 2.85223 -0.00003 0.00000 -0.00006 -0.00006 2.85217 R15 2.03510 0.00001 0.00000 -0.00001 -0.00001 2.03510 R16 2.04731 -0.00003 0.00000 -0.00006 -0.00006 2.04725 R17 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R18 8.26737 -0.00005 0.00000 0.00497 0.00497 8.27234 R19 5.50839 -0.00005 0.00000 0.00230 0.00230 5.51068 A1 1.95717 -0.00001 0.00000 0.00029 0.00029 1.95746 A2 1.91104 0.00002 0.00000 -0.00007 -0.00007 1.91097 A3 1.91023 0.00002 0.00000 0.00000 0.00000 1.91023 A4 1.90159 -0.00002 0.00000 -0.00010 -0.00010 1.90149 A5 1.91299 0.00000 0.00000 -0.00001 -0.00001 1.91297 A6 1.86871 0.00000 0.00000 -0.00013 -0.00013 1.86858 A7 2.17642 0.00005 0.00000 -0.00003 -0.00003 2.17639 A8 0.60626 0.00002 0.00000 -0.00189 -0.00189 0.60437 A9 2.01811 -0.00006 0.00000 -0.00007 -0.00007 2.01804 A10 1.98958 0.00005 0.00000 0.00302 0.00302 1.99260 A11 2.08856 0.00001 0.00000 0.00011 0.00011 2.08867 A12 1.99851 -0.00006 0.00000 -0.00160 -0.00160 1.99691 A13 0.85463 -0.00004 0.00000 -0.00271 -0.00271 0.85192 A14 2.12787 0.00002 0.00000 -0.00018 -0.00017 2.12770 A15 2.12522 0.00002 0.00000 0.00011 0.00010 2.12532 A16 2.64592 -0.00001 0.00000 0.00111 0.00111 2.64703 A17 1.38251 0.00006 0.00000 0.00177 0.00177 1.38428 A18 2.03010 -0.00004 0.00000 0.00007 0.00006 2.03016 A19 0.23912 0.00002 0.00000 0.00113 0.00113 0.24025 A20 2.03368 -0.00004 0.00000 -0.00182 -0.00182 2.03186 A21 2.18772 0.00003 0.00000 0.00160 0.00160 2.18933 A22 2.12723 -0.00003 0.00000 -0.00006 -0.00006 2.12717 A23 2.12556 0.00002 0.00000 0.00002 0.00001 2.12557 A24 2.03040 0.00001 0.00000 0.00005 0.00005 2.03044 A25 2.67365 -0.00002 0.00000 -0.00149 -0.00150 2.67216 A26 0.61191 0.00001 0.00000 -0.00150 -0.00150 0.61042 A27 1.44954 0.00002 0.00000 0.00160 0.00160 1.45114 A28 2.18268 -0.00001 0.00000 0.00035 0.00034 2.18302 A29 2.09106 -0.00001 0.00000 -0.00015 -0.00014 2.09092 A30 2.00943 0.00003 0.00000 -0.00020 -0.00020 2.00923 A31 1.94910 0.00000 0.00000 -0.00027 -0.00027 1.94883 A32 1.92389 -0.00003 0.00000 -0.00006 -0.00005 1.92384 A33 1.90082 -0.00001 0.00000 0.00006 0.00006 1.90088 A34 1.91427 0.00001 0.00000 0.00011 0.00011 1.91438 A35 1.89891 0.00001 0.00000 0.00005 0.00005 1.89895 A36 1.87513 0.00001 0.00000 0.00012 0.00012 1.87525 A37 0.75710 0.00004 0.00000 0.00125 0.00125 0.75836 A38 1.28570 -0.00003 0.00000 -0.00176 -0.00176 1.28394 A39 0.68448 0.00003 0.00000 -0.00140 -0.00140 0.68308 A40 0.69317 0.00001 0.00000 -0.00143 -0.00142 0.69175 D1 2.05458 0.00002 0.00000 0.00382 0.00381 2.05839 D2 0.61473 -0.00001 0.00000 -0.00050 -0.00050 0.61423 D3 -1.07182 0.00000 0.00000 0.00287 0.00286 -1.06896 D4 -2.11566 0.00000 0.00000 0.00383 0.00383 -2.11183 D5 2.72768 -0.00003 0.00000 -0.00048 -0.00049 2.72719 D6 1.04112 -0.00002 0.00000 0.00288 0.00288 1.04400 D7 -0.07225 0.00002 0.00000 0.00363 0.00363 -0.06862 D8 -1.51210 -0.00001 0.00000 -0.00068 -0.00068 -1.51278 D9 3.08453 0.00000 0.00000 0.00268 0.00268 3.08721 D10 -2.12092 0.00002 0.00000 -0.00480 -0.00480 -2.12572 D11 2.02970 0.00002 0.00000 -0.00472 -0.00472 2.02498 D12 -0.02340 0.00002 0.00000 -0.00487 -0.00487 -0.02827 D13 2.04388 0.00002 0.00000 -0.00483 -0.00483 2.03905 D14 -0.08868 0.00002 0.00000 -0.00475 -0.00475 -0.09344 D15 -2.14179 0.00002 0.00000 -0.00490 -0.00490 -2.14669 D16 0.00434 0.00003 0.00000 -0.00462 -0.00461 -0.00028 D17 -2.12823 0.00003 0.00000 -0.00454 -0.00453 -2.13277 D18 2.10185 0.00004 0.00000 -0.00469 -0.00469 2.09717 D19 2.63471 0.00000 0.00000 -0.00045 -0.00045 2.63426 D20 0.48155 0.00000 0.00000 -0.00080 -0.00081 0.48074 D21 -1.57858 0.00004 0.00000 -0.00061 -0.00061 -1.57919 D22 -0.57475 -0.00003 0.00000 0.00105 0.00106 -0.57370 D23 -3.12781 -0.00002 0.00000 -0.00104 -0.00104 -3.12886 D24 0.01558 -0.00002 0.00000 -0.00087 -0.00087 0.01471 D25 0.09189 0.00001 0.00000 0.00040 0.00041 0.09230 D26 -2.46117 0.00002 0.00000 -0.00169 -0.00169 -2.46286 D27 0.68223 0.00002 0.00000 -0.00151 -0.00152 0.68071 D28 2.55108 -0.00001 0.00000 0.00203 0.00204 2.55312 D29 -0.00198 0.00001 0.00000 -0.00006 -0.00006 -0.00204 D30 3.14141 0.00000 0.00000 0.00012 0.00012 3.14153 D31 -0.38894 0.00005 0.00000 -0.00389 -0.00390 -0.39284 D32 -1.31289 0.00000 0.00000 -0.00483 -0.00484 -1.31773 D33 2.23537 0.00001 0.00000 -0.00323 -0.00323 2.23214 D34 -2.42831 0.00003 0.00000 -0.00007 -0.00007 -2.42838 D35 2.93092 -0.00002 0.00000 -0.00101 -0.00101 2.92991 D36 0.19600 0.00000 0.00000 0.00060 0.00060 0.19659 D37 1.35960 0.00002 0.00000 -0.00218 -0.00218 1.35742 D38 0.43565 -0.00003 0.00000 -0.00312 -0.00312 0.43253 D39 -2.29927 -0.00001 0.00000 -0.00152 -0.00152 -2.30079 D40 0.94002 -0.00001 0.00000 -0.00329 -0.00329 0.93673 D41 -2.18720 -0.00003 0.00000 -0.00419 -0.00419 -2.19139 D42 0.26870 -0.00001 0.00000 -0.00085 -0.00085 0.26785 D43 -1.77787 -0.00001 0.00000 -0.00467 -0.00467 -1.78254 D44 0.25427 0.00000 0.00000 0.00127 0.00127 0.25555 D45 3.11843 0.00000 0.00000 0.00047 0.00048 3.11891 D46 -0.34347 -0.00005 0.00000 -0.01173 -0.01173 -0.35520 D47 1.68867 -0.00004 0.00000 -0.00578 -0.00579 1.68289 D48 -1.73035 -0.00004 0.00000 -0.00658 -0.00658 -1.73694 D49 1.86639 -0.00001 0.00000 -0.00647 -0.00646 1.85993 D50 -2.38465 0.00000 0.00000 -0.00052 -0.00052 -2.38517 D51 0.47952 -0.00001 0.00000 -0.00132 -0.00132 0.47819 D52 0.63360 -0.00004 0.00000 -0.00502 -0.00501 0.62859 D53 1.22798 -0.00002 0.00000 -0.00581 -0.00581 1.22217 D54 -1.90665 -0.00001 0.00000 -0.00574 -0.00574 -1.91239 D55 -0.59964 -0.00004 0.00000 0.00092 0.00093 -0.59871 D56 -0.00526 -0.00001 0.00000 0.00013 0.00013 -0.00513 D57 -3.13989 0.00000 0.00000 0.00020 0.00020 -3.13969 D58 2.54250 -0.00002 0.00000 0.00091 0.00091 2.54341 D59 3.13688 0.00001 0.00000 0.00011 0.00011 3.13699 D60 0.00224 0.00001 0.00000 0.00018 0.00018 0.00243 D61 0.60680 0.00000 0.00000 -0.00107 -0.00107 0.60573 D62 2.74489 -0.00003 0.00000 -0.00124 -0.00125 2.74364 D63 -1.49184 0.00000 0.00000 -0.00101 -0.00101 -1.49285 D64 -2.07952 0.00003 0.00000 0.00084 0.00084 -2.07867 D65 0.05857 0.00000 0.00000 0.00067 0.00067 0.05924 D66 2.10503 0.00003 0.00000 0.00091 0.00091 2.10594 D67 1.05541 0.00002 0.00000 0.00077 0.00077 1.05618 D68 -3.08969 0.00000 0.00000 0.00060 0.00060 -3.08910 D69 -1.04324 0.00003 0.00000 0.00084 0.00084 -1.04240 D70 0.17508 0.00001 0.00000 -0.00013 -0.00013 0.17496 D71 3.05669 -0.00001 0.00000 -0.00058 -0.00058 3.05611 D72 -0.07861 -0.00001 0.00000 -0.00051 -0.00051 -0.07912 D73 0.48918 -0.00001 0.00000 -0.00082 -0.00083 0.48836 D74 -1.66380 0.00000 0.00000 -0.00052 -0.00053 -1.66433 D75 2.55809 -0.00003 0.00000 -0.00071 -0.00072 2.55738 D76 -2.12475 -0.00002 0.00000 -0.00205 -0.00205 -2.12680 D77 -1.54029 0.00001 0.00000 -0.00487 -0.00487 -1.54516 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.010019 0.001800 NO RMS Displacement 0.002613 0.001200 NO Predicted change in Energy=-4.663821D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533349 0.493175 -0.622153 2 6 0 1.889747 0.476862 0.039664 3 6 0 2.752006 -0.514134 -0.043218 4 6 0 -2.863080 -0.492687 0.009735 5 6 0 -1.582480 -0.586292 0.297971 6 6 0 -0.633932 0.581040 0.422858 7 1 0 0.468834 1.342281 -1.294650 8 1 0 2.133272 1.348019 0.624351 9 1 0 -1.139286 -1.554656 0.458044 10 1 0 -1.178920 1.509044 0.298535 11 1 0 -0.211641 0.583181 1.422564 12 1 0 0.415299 -0.399280 -1.224806 13 1 0 3.701609 -0.483166 0.456133 14 1 0 2.543928 -1.398747 -0.616824 15 1 0 -3.339143 0.455961 -0.158089 16 1 0 -3.489562 -1.360600 -0.070115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509333 0.000000 3 C 2.504452 1.316219 0.000000 4 C 3.592622 4.850802 5.615376 0.000000 5 C 2.547275 3.640520 4.348492 1.315970 0.000000 6 C 1.569175 2.554730 3.589039 2.508518 1.509306 7 H 1.085078 2.132683 3.197692 4.021216 3.234768 8 H 2.200974 1.077069 2.072702 5.359989 4.201773 9 H 2.856247 3.671124 4.059076 2.073698 1.076927 10 H 2.193517 3.247942 4.434210 2.631868 2.133845 11 H 2.178068 2.517846 3.483650 3.191192 2.124047 12 H 1.083329 2.130846 2.620981 3.504366 2.518917 13 H 3.486232 2.092354 1.073339 6.579855 5.287461 14 H 2.760766 2.092090 1.074645 5.518085 4.303973 15 H 3.900376 5.232670 6.168985 1.074586 2.092880 16 H 4.463747 5.685533 6.298761 1.073372 2.090933 6 7 8 9 10 6 C 0.000000 7 H 2.178397 0.000000 8 H 2.878589 2.540266 0.000000 9 H 2.194952 3.748363 4.377535 0.000000 10 H 1.083356 2.298073 3.332072 3.068106 0.000000 11 H 1.085241 2.902160 2.592439 2.522136 1.748226 12 H 2.185567 1.743782 3.069831 2.565855 2.916127 13 H 4.464364 4.104672 2.416860 4.958060 5.273831 14 H 3.885780 3.504098 3.042019 3.840015 4.811728 15 H 2.769714 4.071612 5.599581 3.043283 2.446233 16 H 3.488210 4.947115 6.279742 2.416693 3.702678 11 12 13 14 15 11 H 0.000000 12 H 2.892550 0.000000 13 H 4.169485 3.692212 0.000000 14 H 3.959836 2.428918 1.824761 0.000000 15 H 3.506554 3.995642 7.129615 6.185540 0.000000 16 H 4.092816 4.183943 7.263591 6.058329 1.824899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580586 0.454545 -0.615571 2 6 0 1.905621 0.351015 0.099724 3 6 0 2.699785 -0.697784 0.057787 4 6 0 -2.898093 -0.288925 -0.112606 5 6 0 -1.639329 -0.467847 0.226914 6 6 0 -0.617862 0.632461 0.381614 7 1 0 0.601415 1.299720 -1.295747 8 1 0 2.185775 1.208774 0.687806 9 1 0 -1.270855 -1.462904 0.410928 10 1 0 -1.092003 1.594608 0.229544 11 1 0 -0.235937 0.614891 1.397277 12 1 0 0.424739 -0.433277 -1.216475 13 1 0 3.628954 -0.727640 0.594266 14 1 0 2.453601 -1.571306 -0.517725 15 1 0 -3.300394 0.688657 -0.305540 16 1 0 -3.579549 -1.112312 -0.211503 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1655439 1.4951876 1.4209620 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7531927522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001384 -0.000008 -0.000059 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=4722482. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686904223 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152192 -0.000011606 -0.000059610 2 6 -0.000031778 -0.000228667 -0.000079014 3 6 0.000011821 0.000040307 0.000017897 4 6 0.000047538 0.000081464 -0.000145400 5 6 0.000041019 -0.000061077 0.000188707 6 6 -0.000154629 -0.000037196 0.000134822 7 1 -0.000031036 0.000030057 0.000039595 8 1 -0.000097308 0.000021839 -0.000018729 9 1 -0.000010055 0.000005317 0.000018036 10 1 0.000033085 -0.000033869 -0.000077986 11 1 0.000044589 0.000017223 -0.000022184 12 1 -0.000055804 0.000072370 -0.000019371 13 1 -0.000002367 0.000083341 0.000000603 14 1 0.000054572 -0.000017676 0.000008716 15 1 0.000016061 0.000020740 0.000056132 16 1 -0.000017901 0.000017433 -0.000042217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228667 RMS 0.000072684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058796 RMS 0.000023132 Search for a saddle point. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00060 0.00132 0.00451 0.00830 0.01406 Eigenvalues --- 0.01545 0.01667 0.01921 0.02222 0.02358 Eigenvalues --- 0.02520 0.03036 0.03634 0.04312 0.04735 Eigenvalues --- 0.05735 0.06011 0.06319 0.07286 0.07671 Eigenvalues --- 0.07762 0.09288 0.10993 0.12461 0.14304 Eigenvalues --- 0.14935 0.15503 0.15884 0.24401 0.25136 Eigenvalues --- 0.29178 0.30749 0.31848 0.32859 0.33711 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40438 0.560621000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 R8 D49 D77 1 0.31024 -0.22714 -0.22619 0.20178 0.19537 D15 D18 D14 D17 D52 1 0.18968 0.18627 0.18417 0.18076 0.18056 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01748 -0.00091 -0.00003 -0.00060 2 R2 -0.22592 -0.00029 -0.00002 0.00132 3 R3 -0.00169 -0.00016 -0.00001 0.00451 4 R4 -0.03908 -0.00022 0.00004 0.00830 5 R5 -0.02120 0.00015 -0.00004 0.01406 6 R6 -0.12840 -0.14423 -0.00002 0.01545 7 R7 -0.01409 0.00058 0.00000 0.01667 8 R8 -0.06055 -0.22619 0.00002 0.01921 9 R9 -0.00240 -0.00008 0.00001 0.02222 10 R10 -0.00230 0.00022 -0.00002 0.02358 11 R11 0.02021 0.00026 0.00001 0.02520 12 R12 -0.00230 -0.00034 -0.00002 0.03036 13 R13 -0.00240 0.00023 0.00007 0.03634 14 R14 -0.03358 0.00253 0.00000 0.04312 15 R15 -0.02377 -0.00095 0.00005 0.04735 16 R16 -0.04847 -0.00004 -0.00008 0.05735 17 R17 -0.00170 0.00041 0.00005 0.06011 18 R18 -0.25010 -0.22714 -0.00008 0.06319 19 R19 -0.34494 -0.10055 -0.00001 0.07286 20 A1 0.06417 -0.00595 -0.00003 0.07671 21 A2 -0.00879 -0.00521 0.00004 0.07762 22 A3 -0.02677 0.00642 0.00007 0.09288 23 A4 -0.05829 0.00144 -0.00003 0.10993 24 A5 0.00022 0.00269 0.00014 0.12461 25 A6 0.02780 0.00089 0.00007 0.14304 26 A7 0.04403 0.00963 -0.00002 0.14935 27 A8 0.00329 0.06450 -0.00003 0.15503 28 A9 -0.03690 -0.00772 0.00000 0.15884 29 A10 0.04002 -0.06797 -0.00005 0.24401 30 A11 -0.00693 -0.00197 -0.00006 0.25136 31 A12 -0.02822 0.03080 0.00000 0.29178 32 A13 -0.02558 0.06394 0.00004 0.30749 33 A14 0.01389 -0.00456 0.00000 0.31848 34 A15 -0.02189 0.00283 0.00000 0.32859 35 A16 -0.02178 -0.04090 0.00000 0.33711 36 A17 -0.00056 -0.02997 0.00000 0.33740 37 A18 0.00806 0.00172 0.00000 0.34986 38 A19 0.02430 -0.05472 0.00000 0.34989 39 A20 -0.00814 0.06102 0.00000 0.35180 40 A21 -0.01813 -0.05033 0.00000 0.35186 41 A22 -0.00017 -0.00113 -0.00004 0.40438 42 A23 -0.01649 0.00083 0.00001 0.56062 43 A24 0.01666 0.00030 0.000001000.00000 44 A25 0.00488 0.07100 0.000001000.00000 45 A26 0.00090 0.05431 0.000001000.00000 46 A27 -0.01635 -0.06602 0.000001000.00000 47 A28 -0.00444 -0.01511 0.000001000.00000 48 A29 0.01513 0.00618 0.000001000.00000 49 A30 -0.01072 0.00894 0.000001000.00000 50 A31 0.06922 0.00753 0.000001000.00000 51 A32 -0.02258 -0.00035 0.000001000.00000 52 A33 -0.05660 0.00010 0.000001000.00000 53 A34 -0.03002 -0.00709 0.000001000.00000 54 A35 0.04174 0.00389 0.000001000.00000 55 A36 -0.00382 -0.00442 0.000001000.00000 56 A37 0.04622 -0.02854 0.000001000.00000 57 A38 0.03083 0.06377 0.000001000.00000 58 A39 0.04247 0.05729 0.000001000.00000 59 A40 0.02276 0.05446 0.000001000.00000 60 D1 0.04479 -0.06980 0.000001000.00000 61 D2 0.03126 0.02200 0.000001000.00000 62 D3 0.02890 -0.06451 0.000001000.00000 63 D4 0.00728 -0.07549 0.000001000.00000 64 D5 -0.00625 0.01631 0.000001000.00000 65 D6 -0.00861 -0.07020 0.000001000.00000 66 D7 0.02031 -0.07372 0.000001000.00000 67 D8 0.00677 0.01809 0.000001000.00000 68 D9 0.00442 -0.06843 0.000001000.00000 69 D10 0.11242 0.17059 0.000001000.00000 70 D11 0.11912 0.17472 0.000001000.00000 71 D12 0.17054 0.18022 0.000001000.00000 72 D13 0.12177 0.18004 0.000001000.00000 73 D14 0.12846 0.18417 0.000001000.00000 74 D15 0.17989 0.18968 0.000001000.00000 75 D16 0.12161 0.17663 0.000001000.00000 76 D17 0.12831 0.18076 0.000001000.00000 77 D18 0.17973 0.18627 0.000001000.00000 78 D19 0.11507 0.03321 0.000001000.00000 79 D20 0.05244 0.03465 0.000001000.00000 80 D21 0.10592 0.03099 0.000001000.00000 81 D22 -0.00265 -0.05888 0.000001000.00000 82 D23 0.03064 0.00537 0.000001000.00000 83 D24 -0.01147 0.00629 0.000001000.00000 84 D25 0.01656 -0.01864 0.000001000.00000 85 D26 0.04985 0.04561 0.000001000.00000 86 D27 0.00774 0.04654 0.000001000.00000 87 D28 0.01364 -0.06441 0.000001000.00000 88 D29 0.04692 -0.00016 0.000001000.00000 89 D30 0.00482 0.00076 0.000001000.00000 90 D31 0.15334 0.07422 0.000001000.00000 91 D32 0.18367 0.17396 0.000001000.00000 92 D33 0.16650 0.07798 0.000001000.00000 93 D34 0.13179 -0.02323 0.000001000.00000 94 D35 0.16213 0.07652 0.000001000.00000 95 D36 0.14495 -0.01946 0.000001000.00000 96 D37 0.12785 0.03056 0.000001000.00000 97 D38 0.15818 0.13031 0.000001000.00000 98 D39 0.14100 0.03433 0.000001000.00000 99 D40 0.01922 0.09909 0.000001000.00000 100 D41 0.00372 0.10399 0.000001000.00000 101 D42 0.02579 0.02193 0.000001000.00000 102 D43 0.16287 0.14618 0.000001000.00000 103 D44 0.16077 -0.04031 0.000001000.00000 104 D45 0.12209 0.00885 0.000001000.00000 105 D46 0.17016 0.31024 0.000001000.00000 106 D47 0.16806 0.12375 0.000001000.00000 107 D48 0.12937 0.17292 0.000001000.00000 108 D49 0.16311 0.20178 0.000001000.00000 109 D50 0.16101 0.01530 0.000001000.00000 110 D51 0.12233 0.06446 0.000001000.00000 111 D52 0.02355 0.18056 0.000001000.00000 112 D53 0.00689 0.17505 0.000001000.00000 113 D54 0.01228 0.17301 0.000001000.00000 114 D55 0.00958 0.00420 0.000001000.00000 115 D56 -0.00708 -0.00130 0.000001000.00000 116 D57 -0.00170 -0.00335 0.000001000.00000 117 D58 -0.00573 0.00581 0.000001000.00000 118 D59 -0.02239 0.00030 0.000001000.00000 119 D60 -0.01700 -0.00174 0.000001000.00000 120 D61 0.03796 0.03545 0.000001000.00000 121 D62 0.03515 0.03515 0.000001000.00000 122 D63 0.03764 0.02806 0.000001000.00000 123 D64 0.02045 -0.07562 0.000001000.00000 124 D65 0.01763 -0.07592 0.000001000.00000 125 D66 0.02012 -0.08301 0.000001000.00000 126 D67 0.01538 -0.07366 0.000001000.00000 127 D68 0.01256 -0.07396 0.000001000.00000 128 D69 0.01505 -0.08105 0.000001000.00000 129 D70 0.02708 0.00454 0.000001000.00000 130 D71 0.03351 0.04266 0.000001000.00000 131 D72 0.03837 0.04091 0.000001000.00000 132 D73 0.03827 0.03220 0.000001000.00000 133 D74 -0.01344 0.02775 0.000001000.00000 134 D75 -0.04468 0.02951 0.000001000.00000 135 D76 0.14598 0.04282 0.000001000.00000 136 D77 0.16496 0.19537 0.000001000.00000 RFO step: Lambda0=1.665595638D-06 Lambda=-1.63749758D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00451748 RMS(Int)= 0.00002419 Iteration 2 RMS(Cart)= 0.00001439 RMS(Int)= 0.00001468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85223 -0.00002 0.00000 -0.00019 -0.00016 2.85206 R2 2.96531 0.00006 0.00000 0.00005 0.00003 2.96534 R3 2.05050 0.00000 0.00000 0.00004 0.00004 2.05054 R4 2.04719 -0.00001 0.00000 -0.00003 0.00000 2.04719 R5 2.48729 -0.00001 0.00000 -0.00004 -0.00007 2.48723 R6 6.87958 -0.00003 0.00000 -0.00824 -0.00823 6.87135 R7 2.03536 0.00002 0.00000 0.00006 0.00005 2.03542 R8 10.61152 0.00002 0.00000 -0.00716 -0.00717 10.60435 R9 2.02832 0.00000 0.00000 0.00001 0.00001 2.02832 R10 2.03078 0.00000 0.00000 -0.00001 -0.00001 2.03078 R11 2.48682 -0.00002 0.00000 0.00006 0.00008 2.48690 R12 2.03067 0.00000 0.00000 -0.00002 -0.00002 2.03065 R13 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 R14 2.85217 -0.00004 0.00000 0.00008 0.00010 2.85228 R15 2.03510 0.00001 0.00000 -0.00007 -0.00007 2.03502 R16 2.04725 -0.00002 0.00000 -0.00001 0.00002 2.04726 R17 2.05081 0.00000 0.00000 0.00003 0.00003 2.05084 R18 8.27234 -0.00004 0.00000 -0.01676 -0.01676 8.25558 R19 5.51068 -0.00003 0.00000 -0.00684 -0.00685 5.50383 A1 1.95746 -0.00001 0.00000 -0.00039 -0.00038 1.95708 A2 1.91097 0.00002 0.00000 -0.00075 -0.00075 1.91022 A3 1.91023 0.00002 0.00000 0.00104 0.00103 1.91126 A4 1.90149 -0.00002 0.00000 -0.00028 -0.00030 1.90119 A5 1.91297 -0.00001 0.00000 0.00039 0.00039 1.91336 A6 1.86858 0.00000 0.00000 0.00001 0.00001 1.86858 A7 2.17639 0.00005 0.00000 0.00149 0.00151 2.17790 A8 0.60437 0.00001 0.00000 0.00378 0.00377 0.60814 A9 2.01804 -0.00005 0.00000 -0.00120 -0.00120 2.01684 A10 1.99260 0.00005 0.00000 -0.00096 -0.00095 1.99166 A11 2.08867 0.00001 0.00000 -0.00029 -0.00031 2.08836 A12 1.99691 -0.00005 0.00000 -0.00082 -0.00083 1.99608 A13 0.85192 -0.00004 0.00000 0.00118 0.00116 0.85308 A14 2.12770 0.00002 0.00000 -0.00074 -0.00072 2.12698 A15 2.12532 0.00002 0.00000 0.00051 0.00050 2.12582 A16 2.64703 -0.00001 0.00000 -0.00332 -0.00331 2.64371 A17 1.38428 0.00006 0.00000 0.00104 0.00105 1.38533 A18 2.03016 -0.00004 0.00000 0.00023 0.00022 2.03038 A19 0.24025 0.00002 0.00000 -0.00336 -0.00333 0.23692 A20 2.03186 -0.00003 0.00000 0.00283 0.00282 2.03467 A21 2.18933 0.00003 0.00000 -0.00206 -0.00205 2.18728 A22 2.12717 -0.00002 0.00000 -0.00019 -0.00018 2.12699 A23 2.12557 0.00002 0.00000 0.00019 0.00018 2.12574 A24 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 A25 2.67216 -0.00002 0.00000 0.00435 0.00432 2.67647 A26 0.61042 0.00001 0.00000 0.00302 0.00304 0.61345 A27 1.45114 0.00002 0.00000 -0.00390 -0.00389 1.44725 A28 2.18302 -0.00001 0.00000 -0.00142 -0.00145 2.18156 A29 2.09092 -0.00001 0.00000 0.00058 0.00060 2.09152 A30 2.00923 0.00002 0.00000 0.00084 0.00085 2.01008 A31 1.94883 0.00000 0.00000 0.00061 0.00061 1.94944 A32 1.92384 -0.00003 0.00000 -0.00044 -0.00043 1.92341 A33 1.90088 -0.00001 0.00000 0.00008 0.00008 1.90096 A34 1.91438 0.00001 0.00000 -0.00074 -0.00075 1.91363 A35 1.89895 0.00001 0.00000 0.00059 0.00058 1.89953 A36 1.87525 0.00001 0.00000 -0.00011 -0.00010 1.87515 A37 0.75836 0.00004 0.00000 0.00045 0.00045 0.75881 A38 1.28394 -0.00003 0.00000 0.00342 0.00341 1.28735 A39 0.68308 0.00003 0.00000 0.00409 0.00410 0.68718 A40 0.69175 0.00001 0.00000 0.00341 0.00342 0.69517 D1 2.05839 0.00001 0.00000 0.00025 0.00025 2.05864 D2 0.61423 -0.00002 0.00000 0.00112 0.00111 0.61534 D3 -1.06896 0.00000 0.00000 -0.00029 -0.00028 -1.06924 D4 -2.11183 0.00000 0.00000 -0.00089 -0.00089 -2.11272 D5 2.72719 -0.00003 0.00000 -0.00002 -0.00003 2.72717 D6 1.04400 -0.00002 0.00000 -0.00142 -0.00142 1.04258 D7 -0.06862 0.00002 0.00000 -0.00071 -0.00072 -0.06933 D8 -1.51278 -0.00001 0.00000 0.00016 0.00015 -1.51264 D9 3.08721 0.00000 0.00000 -0.00125 -0.00125 3.08597 D10 -2.12572 0.00002 0.00000 0.00980 0.00982 -2.11590 D11 2.02498 0.00001 0.00000 0.01064 0.01066 2.03564 D12 -0.02827 0.00002 0.00000 0.01097 0.01098 -0.01730 D13 2.03905 0.00001 0.00000 0.01120 0.01121 2.05026 D14 -0.09344 0.00001 0.00000 0.01204 0.01205 -0.08139 D15 -2.14669 0.00002 0.00000 0.01237 0.01237 -2.13432 D16 -0.00028 0.00003 0.00000 0.01113 0.01115 0.01087 D17 -2.13277 0.00003 0.00000 0.01197 0.01199 -2.12078 D18 2.09717 0.00003 0.00000 0.01230 0.01231 2.10948 D19 2.63426 0.00000 0.00000 0.00296 0.00295 2.63720 D20 0.48074 0.00000 0.00000 0.00251 0.00248 0.48322 D21 -1.57919 0.00003 0.00000 0.00264 0.00262 -1.57657 D22 -0.57370 -0.00003 0.00000 -0.00494 -0.00494 -0.57863 D23 -3.12886 -0.00001 0.00000 -0.00074 -0.00073 -3.12959 D24 0.01471 -0.00001 0.00000 -0.00048 -0.00049 0.01423 D25 0.09230 0.00001 0.00000 -0.00107 -0.00107 0.09124 D26 -2.46286 0.00003 0.00000 0.00313 0.00314 -2.45972 D27 0.68071 0.00002 0.00000 0.00339 0.00338 0.68410 D28 2.55312 -0.00001 0.00000 -0.00439 -0.00439 2.54873 D29 -0.00204 0.00001 0.00000 -0.00019 -0.00019 -0.00223 D30 3.14153 0.00001 0.00000 0.00007 0.00006 3.14159 D31 -0.39284 0.00004 0.00000 0.00083 0.00080 -0.39204 D32 -1.31773 -0.00001 0.00000 0.00998 0.00996 -1.30777 D33 2.23214 0.00001 0.00000 0.00238 0.00238 2.23452 D34 -2.42838 0.00003 0.00000 -0.00232 -0.00234 -2.43073 D35 2.92991 -0.00002 0.00000 0.00683 0.00681 2.93672 D36 0.19659 -0.00001 0.00000 -0.00077 -0.00076 0.19583 D37 1.35742 0.00003 0.00000 0.00060 0.00059 1.35801 D38 0.43253 -0.00002 0.00000 0.00976 0.00974 0.44227 D39 -2.30079 -0.00001 0.00000 0.00216 0.00217 -2.29862 D40 0.93673 -0.00001 0.00000 0.00472 0.00471 0.94144 D41 -2.19139 -0.00003 0.00000 0.00420 0.00419 -2.18720 D42 0.26785 -0.00001 0.00000 0.00082 0.00082 0.26867 D43 -1.78254 -0.00002 0.00000 0.00617 0.00620 -1.77634 D44 0.25555 -0.00001 0.00000 -0.00187 -0.00187 0.25368 D45 3.11891 -0.00001 0.00000 0.00155 0.00155 3.12046 D46 -0.35520 -0.00004 0.00000 0.01057 0.01058 -0.34462 D47 1.68289 -0.00003 0.00000 0.00252 0.00252 1.68540 D48 -1.73694 -0.00004 0.00000 0.00595 0.00593 -1.73100 D49 1.85993 -0.00002 0.00000 0.00955 0.00957 1.86950 D50 -2.38517 0.00000 0.00000 0.00150 0.00150 -2.38367 D51 0.47819 -0.00001 0.00000 0.00493 0.00492 0.48311 D52 0.62859 -0.00006 0.00000 0.00880 0.00885 0.63744 D53 1.22217 -0.00003 0.00000 0.00639 0.00638 1.22855 D54 -1.91239 -0.00002 0.00000 0.00684 0.00685 -1.90554 D55 -0.59871 -0.00004 0.00000 0.00172 0.00174 -0.59697 D56 -0.00513 -0.00001 0.00000 -0.00070 -0.00072 -0.00585 D57 -3.13969 -0.00001 0.00000 -0.00025 -0.00025 -3.13995 D58 2.54341 -0.00003 0.00000 0.00192 0.00195 2.54536 D59 3.13699 0.00000 0.00000 -0.00049 -0.00051 3.13648 D60 0.00243 0.00001 0.00000 -0.00005 -0.00004 0.00238 D61 0.60573 0.00000 0.00000 0.00211 0.00207 0.60780 D62 2.74364 -0.00003 0.00000 0.00145 0.00142 2.74506 D63 -1.49285 0.00000 0.00000 0.00124 0.00121 -1.49164 D64 -2.07867 0.00003 0.00000 -0.00599 -0.00598 -2.08465 D65 0.05924 0.00001 0.00000 -0.00666 -0.00664 0.05260 D66 2.10594 0.00003 0.00000 -0.00686 -0.00685 2.09909 D67 1.05618 0.00002 0.00000 -0.00642 -0.00643 1.04975 D68 -3.08910 0.00000 0.00000 -0.00708 -0.00708 -3.09618 D69 -1.04240 0.00003 0.00000 -0.00729 -0.00729 -1.04969 D70 0.17496 0.00001 0.00000 0.00059 0.00060 0.17555 D71 3.05611 -0.00002 0.00000 0.00352 0.00351 3.05962 D72 -0.07912 -0.00001 0.00000 0.00393 0.00394 -0.07518 D73 0.48836 -0.00001 0.00000 0.00191 0.00188 0.49024 D74 -1.66433 0.00000 0.00000 0.00194 0.00191 -1.66242 D75 2.55738 -0.00003 0.00000 0.00170 0.00169 2.55906 D76 -2.12680 -0.00002 0.00000 0.00191 0.00192 -2.12488 D77 -1.54516 0.00001 0.00000 0.01287 0.01285 -1.53232 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.018131 0.001800 NO RMS Displacement 0.004516 0.001200 NO Predicted change in Energy= 2.175799D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534208 0.496753 -0.623871 2 6 0 1.888813 0.474031 0.041226 3 6 0 2.749711 -0.518059 -0.042169 4 6 0 -2.861548 -0.495831 0.013525 5 6 0 -1.579768 -0.586587 0.297575 6 6 0 -0.635041 0.584276 0.418990 7 1 0 0.474219 1.349360 -1.292377 8 1 0 2.132413 1.342996 0.629184 9 1 0 -1.133239 -1.553676 0.455809 10 1 0 -1.183382 1.509607 0.289510 11 1 0 -0.214359 0.592775 1.419357 12 1 0 0.414405 -0.392338 -1.231129 13 1 0 3.697899 -0.489261 0.460000 14 1 0 2.542310 -1.400860 -0.618797 15 1 0 -3.340247 0.451881 -0.152005 16 1 0 -3.486396 -1.365066 -0.064829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509247 0.000000 3 C 2.505329 1.316185 0.000000 4 C 3.594809 4.848436 5.611579 0.000000 5 C 2.547858 3.636163 4.343329 1.316010 0.000000 6 C 1.569192 2.554349 3.589479 2.507661 1.509360 7 H 1.085098 2.132083 3.198146 4.029571 3.239552 8 H 2.200121 1.077096 2.072510 5.357235 4.196849 9 H 2.854881 3.662823 4.049418 2.074055 1.076888 10 H 2.193229 3.251530 4.437416 2.629485 2.133358 11 H 2.178154 2.517276 3.486506 3.188892 2.124530 12 H 1.083327 2.131516 2.623563 3.505958 2.520197 13 H 3.486537 2.091911 1.073342 6.574627 5.281062 14 H 2.762867 2.092344 1.074641 5.515487 4.300501 15 H 3.903342 5.232677 6.167693 1.074575 2.092804 16 H 4.465888 5.682112 6.293406 1.073380 2.091076 6 7 8 9 10 6 C 0.000000 7 H 2.178207 0.000000 8 H 2.877263 2.538118 0.000000 9 H 2.195540 3.750692 4.368667 0.000000 10 H 1.083366 2.296886 3.337309 3.068204 0.000000 11 H 1.085256 2.898286 2.587382 2.525870 1.748182 12 H 2.185865 1.743801 3.069805 2.567034 2.912501 13 H 4.464138 4.104079 2.415892 4.947008 5.277446 14 H 3.887587 3.506340 3.042075 3.832466 4.814211 15 H 2.767978 4.081185 5.599496 3.043450 2.442497 16 H 3.487727 4.955951 6.275849 2.417434 3.700430 11 12 13 14 15 11 H 0.000000 12 H 2.896700 0.000000 13 H 4.170963 3.694677 0.000000 14 H 3.965840 2.433114 1.824884 0.000000 15 H 3.501458 3.996828 7.127117 6.185065 0.000000 16 H 4.091720 4.186013 7.256485 6.054210 1.824899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581737 0.460788 -0.615522 2 6 0 1.904255 0.348796 0.102968 3 6 0 2.697306 -0.700628 0.056899 4 6 0 -2.896880 -0.292159 -0.110596 5 6 0 -1.636616 -0.469221 0.224463 6 6 0 -0.618922 0.634569 0.379757 7 1 0 0.607106 1.311617 -1.288490 8 1 0 2.183815 1.202338 0.697484 9 1 0 -1.264432 -1.463801 0.403281 10 1 0 -1.096609 1.594662 0.225750 11 1 0 -0.238448 0.619905 1.396027 12 1 0 0.424957 -0.421458 -1.224340 13 1 0 3.624673 -0.734211 0.596277 14 1 0 2.452431 -1.570396 -0.524815 15 1 0 -3.302181 0.685262 -0.297925 16 1 0 -3.576605 -1.116794 -0.211069 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1232244 1.4972167 1.4219228 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7665428960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001550 0.000093 -0.000076 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=4722482. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686904567 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122522 0.000001547 -0.000065300 2 6 -0.000033908 -0.000156909 -0.000049848 3 6 -0.000008907 0.000040031 -0.000003949 4 6 0.000059166 -0.000056909 -0.000113155 5 6 0.000028188 0.000086968 0.000117187 6 6 -0.000141988 -0.000024199 0.000107394 7 1 -0.000016459 0.000021917 0.000031052 8 1 -0.000061917 0.000001562 -0.000002794 9 1 -0.000007366 0.000006809 0.000046218 10 1 0.000028646 -0.000038387 -0.000045395 11 1 0.000037395 0.000005966 -0.000022300 12 1 -0.000040156 0.000060276 -0.000000134 13 1 0.000002745 0.000020758 -0.000001599 14 1 0.000035923 -0.000002691 0.000001156 15 1 0.000013868 0.000015074 0.000019058 16 1 -0.000017751 0.000018185 -0.000017592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156909 RMS 0.000055142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053672 RMS 0.000016769 Search for a saddle point. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00055 0.00107 0.00499 0.00724 0.01373 Eigenvalues --- 0.01537 0.01666 0.01916 0.02225 0.02356 Eigenvalues --- 0.02512 0.03039 0.03560 0.04321 0.04685 Eigenvalues --- 0.05677 0.05995 0.06268 0.07282 0.07653 Eigenvalues --- 0.07754 0.09261 0.10964 0.12380 0.14280 Eigenvalues --- 0.14932 0.15507 0.15894 0.24406 0.25123 Eigenvalues --- 0.29164 0.30748 0.31833 0.32842 0.33711 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40416 0.560631000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 R8 D49 D77 1 0.30163 -0.23393 -0.22439 0.20982 0.20301 D15 D18 D14 D17 D13 1 0.20009 0.19672 0.19374 0.19037 0.18587 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01722 -0.00177 0.00001 -0.00055 2 R2 -0.22528 0.00108 0.00002 0.00107 3 R3 -0.00170 0.00003 0.00000 0.00499 4 R4 -0.03852 -0.00048 0.00005 0.00724 5 R5 -0.02113 -0.00069 -0.00003 0.01373 6 R6 -0.12874 -0.14623 -0.00002 0.01537 7 R7 -0.01403 0.00058 0.00000 0.01666 8 R8 -0.06192 -0.22439 0.00002 0.01916 9 R9 -0.00240 0.00007 0.00000 0.02225 10 R10 -0.00229 -0.00006 -0.00001 0.02356 11 R11 0.02002 0.00057 0.00001 0.02512 12 R12 -0.00229 -0.00027 -0.00002 0.03039 13 R13 -0.00240 0.00019 0.00004 0.03560 14 R14 -0.03340 0.00194 0.00000 0.04321 15 R15 -0.02377 -0.00111 0.00002 0.04685 16 R16 -0.04786 -0.00006 0.00006 0.05677 17 R17 -0.00170 0.00011 0.00003 0.05995 18 R18 -0.25032 -0.23393 -0.00005 0.06268 19 R19 -0.34447 -0.10842 -0.00001 0.07282 20 A1 0.06424 -0.00799 -0.00003 0.07653 21 A2 -0.00838 -0.00681 0.00003 0.07754 22 A3 -0.02683 0.01088 -0.00004 0.09261 23 A4 -0.05833 -0.00120 -0.00003 0.10964 24 A5 0.00003 0.00391 0.00009 0.12380 25 A6 0.02755 0.00154 0.00006 0.14280 26 A7 0.04359 0.01508 0.00000 0.14932 27 A8 0.00353 0.06642 -0.00002 0.15507 28 A9 -0.03682 -0.01267 0.00000 0.15894 29 A10 0.03963 -0.05890 -0.00005 0.24406 30 A11 -0.00659 -0.00249 -0.00006 0.25123 31 A12 -0.02826 0.01950 0.00000 0.29164 32 A13 -0.02543 0.05577 0.00003 0.30748 33 A14 0.01380 -0.00554 0.00000 0.31833 34 A15 -0.02180 0.00409 0.00000 0.32842 35 A16 -0.02182 -0.04291 0.00000 0.33711 36 A17 -0.00060 -0.02137 0.00000 0.33740 37 A18 0.00807 0.00144 0.00001 0.34986 38 A19 0.02495 -0.03784 0.00000 0.34989 39 A20 -0.00837 0.05020 0.00000 0.35180 40 A21 -0.01788 -0.04337 0.00000 0.35186 41 A22 -0.00021 -0.00221 -0.00004 0.40416 42 A23 -0.01645 0.00195 0.00001 0.56063 43 A24 0.01667 0.00025 0.000001000.00000 44 A25 0.00422 0.05527 0.000001000.00000 45 A26 0.00149 0.05352 0.000001000.00000 46 A27 -0.01619 -0.05658 0.000001000.00000 47 A28 -0.00512 -0.02033 0.000001000.00000 48 A29 0.01534 0.00723 0.000001000.00000 49 A30 -0.01025 0.01308 0.000001000.00000 50 A31 0.06893 0.00943 0.000001000.00000 51 A32 -0.02214 -0.00363 0.000001000.00000 52 A33 -0.05679 -0.00003 0.000001000.00000 53 A34 -0.03012 -0.00924 0.000001000.00000 54 A35 0.04144 0.00667 0.000001000.00000 55 A36 -0.00340 -0.00349 0.000001000.00000 56 A37 0.04637 -0.01441 0.000001000.00000 57 A38 0.03078 0.05713 0.000001000.00000 58 A39 0.04268 0.06294 0.000001000.00000 59 A40 0.02355 0.05658 0.000001000.00000 60 D1 0.04438 -0.06109 0.000001000.00000 61 D2 0.03054 0.01885 0.000001000.00000 62 D3 0.02848 -0.05453 0.000001000.00000 63 D4 0.00710 -0.07252 0.000001000.00000 64 D5 -0.00674 0.00742 0.000001000.00000 65 D6 -0.00880 -0.06596 0.000001000.00000 66 D7 0.02003 -0.06831 0.000001000.00000 67 D8 0.00619 0.01162 0.000001000.00000 68 D9 0.00413 -0.06176 0.000001000.00000 69 D10 0.11325 0.17129 0.000001000.00000 70 D11 0.12001 0.17916 0.000001000.00000 71 D12 0.17074 0.18552 0.000001000.00000 72 D13 0.12206 0.18587 0.000001000.00000 73 D14 0.12882 0.19374 0.000001000.00000 74 D15 0.17954 0.20009 0.000001000.00000 75 D16 0.12236 0.18250 0.000001000.00000 76 D17 0.12911 0.19037 0.000001000.00000 77 D18 0.17984 0.19672 0.000001000.00000 78 D19 0.11416 0.03645 0.000001000.00000 79 D20 0.05157 0.03667 0.000001000.00000 80 D21 0.10533 0.03512 0.000001000.00000 81 D22 -0.00284 -0.05839 0.000001000.00000 82 D23 0.03051 0.00594 0.000001000.00000 83 D24 -0.01154 0.00690 0.000001000.00000 84 D25 0.01663 -0.01182 0.000001000.00000 85 D26 0.04998 0.05252 0.000001000.00000 86 D27 0.00793 0.05347 0.000001000.00000 87 D28 0.01346 -0.06526 0.000001000.00000 88 D29 0.04682 -0.00093 0.000001000.00000 89 D30 0.00477 0.00003 0.000001000.00000 90 D31 0.15395 0.10033 0.000001000.00000 91 D32 0.18310 0.17237 0.000001000.00000 92 D33 0.16651 0.09314 0.000001000.00000 93 D34 0.13265 0.00715 0.000001000.00000 94 D35 0.16179 0.07919 0.000001000.00000 95 D36 0.14521 -0.00004 0.000001000.00000 96 D37 0.12874 0.06442 0.000001000.00000 97 D38 0.15788 0.13647 0.000001000.00000 98 D39 0.14130 0.05723 0.000001000.00000 99 D40 0.01943 0.10032 0.000001000.00000 100 D41 0.00396 0.10636 0.000001000.00000 101 D42 0.02578 0.02394 0.000001000.00000 102 D43 0.16256 0.15553 0.000001000.00000 103 D44 0.16106 -0.01755 0.000001000.00000 104 D45 0.12189 0.01475 0.000001000.00000 105 D46 0.16997 0.30163 0.000001000.00000 106 D47 0.16846 0.12854 0.000001000.00000 107 D48 0.12930 0.16085 0.000001000.00000 108 D49 0.16296 0.20982 0.000001000.00000 109 D50 0.16146 0.03673 0.000001000.00000 110 D51 0.12229 0.06904 0.000001000.00000 111 D52 0.02248 0.15720 0.000001000.00000 112 D53 0.00647 0.16152 0.000001000.00000 113 D54 0.01197 0.16390 0.000001000.00000 114 D55 0.00874 -0.01182 0.000001000.00000 115 D56 -0.00727 -0.00750 0.000001000.00000 116 D57 -0.00177 -0.00512 0.000001000.00000 117 D58 -0.00622 -0.00887 0.000001000.00000 118 D59 -0.02223 -0.00454 0.000001000.00000 119 D60 -0.01673 -0.00216 0.000001000.00000 120 D61 0.03696 0.03601 0.000001000.00000 121 D62 0.03438 0.03132 0.000001000.00000 122 D63 0.03711 0.02572 0.000001000.00000 123 D64 0.02038 -0.05061 0.000001000.00000 124 D65 0.01780 -0.05530 0.000001000.00000 125 D66 0.02053 -0.06090 0.000001000.00000 126 D67 0.01521 -0.05291 0.000001000.00000 127 D68 0.01263 -0.05760 0.000001000.00000 128 D69 0.01536 -0.06320 0.000001000.00000 129 D70 0.02717 0.00960 0.000001000.00000 130 D71 0.03291 0.03417 0.000001000.00000 131 D72 0.03788 0.03647 0.000001000.00000 132 D73 0.03784 0.03100 0.000001000.00000 133 D74 -0.01373 0.02780 0.000001000.00000 134 D75 -0.04481 0.02689 0.000001000.00000 135 D76 0.14612 0.06585 0.000001000.00000 136 D77 0.16453 0.20301 0.000001000.00000 RFO step: Lambda0=3.244073218D-07 Lambda=-1.03377611D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265318 RMS(Int)= 0.00001063 Iteration 2 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85206 -0.00002 0.00000 -0.00003 -0.00002 2.85204 R2 2.96534 0.00005 0.00000 0.00006 0.00006 2.96540 R3 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R4 2.04719 -0.00002 0.00000 -0.00003 -0.00003 2.04716 R5 2.48723 -0.00001 0.00000 0.00001 0.00000 2.48722 R6 6.87135 -0.00002 0.00000 0.00388 0.00389 6.87524 R7 2.03542 0.00001 0.00000 -0.00002 -0.00002 2.03540 R8 10.60435 0.00000 0.00000 0.00287 0.00286 10.60721 R9 2.02832 0.00000 0.00000 0.00001 0.00001 2.02833 R10 2.03078 -0.00001 0.00000 -0.00001 -0.00001 2.03077 R11 2.48690 -0.00003 0.00000 -0.00002 -0.00001 2.48688 R12 2.03065 0.00000 0.00000 0.00002 0.00002 2.03067 R13 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 R14 2.85228 -0.00004 0.00000 -0.00007 -0.00006 2.85221 R15 2.03502 0.00001 0.00000 0.00002 0.00002 2.03505 R16 2.04726 -0.00002 0.00000 -0.00003 -0.00003 2.04724 R17 2.05084 -0.00001 0.00000 -0.00005 -0.00005 2.05078 R18 8.25558 -0.00003 0.00000 0.00886 0.00887 8.26445 R19 5.50383 -0.00003 0.00000 0.00228 0.00228 5.50611 A1 1.95708 0.00000 0.00000 0.00042 0.00043 1.95751 A2 1.91022 0.00001 0.00000 0.00004 0.00004 1.91026 A3 1.91126 0.00001 0.00000 -0.00016 -0.00016 1.91110 A4 1.90119 -0.00001 0.00000 -0.00006 -0.00007 1.90113 A5 1.91336 -0.00001 0.00000 -0.00018 -0.00018 1.91319 A6 1.86858 0.00000 0.00000 -0.00009 -0.00009 1.86849 A7 2.17790 0.00003 0.00000 -0.00034 -0.00033 2.17757 A8 0.60814 0.00001 0.00000 -0.00195 -0.00195 0.60619 A9 2.01684 -0.00004 0.00000 0.00031 0.00030 2.01715 A10 1.99166 0.00003 0.00000 0.00085 0.00085 1.99251 A11 2.08836 0.00000 0.00000 0.00004 0.00003 2.08839 A12 1.99608 -0.00004 0.00000 0.00062 0.00062 1.99670 A13 0.85308 -0.00003 0.00000 -0.00087 -0.00088 0.85221 A14 2.12698 0.00001 0.00000 0.00005 0.00006 2.12704 A15 2.12582 0.00001 0.00000 -0.00006 -0.00007 2.12576 A16 2.64371 -0.00001 0.00000 0.00264 0.00264 2.64635 A17 1.38533 0.00004 0.00000 -0.00058 -0.00058 1.38475 A18 2.03038 -0.00002 0.00000 0.00001 0.00000 2.03038 A19 0.23692 0.00001 0.00000 0.00327 0.00328 0.24020 A20 2.03467 -0.00003 0.00000 -0.00195 -0.00195 2.03272 A21 2.18728 0.00003 0.00000 0.00114 0.00114 2.18841 A22 2.12699 -0.00002 0.00000 -0.00003 -0.00002 2.12697 A23 2.12574 0.00002 0.00000 0.00002 0.00002 2.12576 A24 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 A25 2.67647 -0.00001 0.00000 -0.00349 -0.00351 2.67297 A26 0.61345 0.00001 0.00000 -0.00127 -0.00127 0.61218 A27 1.44725 0.00001 0.00000 0.00226 0.00226 1.44951 A28 2.18156 0.00000 0.00000 0.00032 0.00031 2.18188 A29 2.09152 -0.00001 0.00000 -0.00015 -0.00014 2.09138 A30 2.01008 0.00001 0.00000 -0.00018 -0.00018 2.00990 A31 1.94944 0.00001 0.00000 -0.00053 -0.00053 1.94891 A32 1.92341 -0.00002 0.00000 -0.00006 -0.00006 1.92335 A33 1.90096 -0.00001 0.00000 0.00015 0.00015 1.90112 A34 1.91363 0.00001 0.00000 0.00012 0.00012 1.91375 A35 1.89953 0.00000 0.00000 0.00016 0.00016 1.89969 A36 1.87515 0.00001 0.00000 0.00019 0.00019 1.87535 A37 0.75881 0.00003 0.00000 -0.00027 -0.00026 0.75854 A38 1.28735 -0.00002 0.00000 -0.00188 -0.00188 1.28547 A39 0.68718 0.00002 0.00000 -0.00139 -0.00138 0.68580 A40 0.69517 0.00002 0.00000 -0.00128 -0.00128 0.69389 D1 2.05864 0.00001 0.00000 0.00017 0.00017 2.05881 D2 0.61534 -0.00002 0.00000 -0.00029 -0.00029 0.61505 D3 -1.06924 0.00000 0.00000 -0.00035 -0.00035 -1.06959 D4 -2.11272 0.00000 0.00000 0.00039 0.00039 -2.11232 D5 2.72717 -0.00003 0.00000 -0.00006 -0.00006 2.72710 D6 1.04258 -0.00002 0.00000 -0.00012 -0.00012 1.04246 D7 -0.06933 0.00001 0.00000 0.00022 0.00022 -0.06912 D8 -1.51264 -0.00001 0.00000 -0.00024 -0.00024 -1.51287 D9 3.08597 0.00000 0.00000 -0.00030 -0.00030 3.08567 D10 -2.11590 0.00001 0.00000 -0.00467 -0.00467 -2.12057 D11 2.03564 0.00001 0.00000 -0.00442 -0.00441 2.03123 D12 -0.01730 0.00001 0.00000 -0.00470 -0.00470 -0.02200 D13 2.05026 0.00001 0.00000 -0.00496 -0.00495 2.04530 D14 -0.08139 0.00001 0.00000 -0.00470 -0.00470 -0.08609 D15 -2.13432 0.00001 0.00000 -0.00499 -0.00499 -2.13931 D16 0.01087 0.00002 0.00000 -0.00471 -0.00471 0.00616 D17 -2.12078 0.00002 0.00000 -0.00446 -0.00445 -2.12523 D18 2.10948 0.00002 0.00000 -0.00475 -0.00474 2.10473 D19 2.63720 0.00000 0.00000 -0.00053 -0.00053 2.63667 D20 0.48322 0.00000 0.00000 -0.00084 -0.00085 0.48238 D21 -1.57657 0.00002 0.00000 -0.00062 -0.00062 -1.57719 D22 -0.57863 -0.00002 0.00000 0.00307 0.00308 -0.57556 D23 -3.12959 -0.00001 0.00000 -0.00059 -0.00059 -3.13018 D24 0.01423 -0.00001 0.00000 -0.00046 -0.00046 0.01376 D25 0.09124 0.00001 0.00000 0.00120 0.00120 0.09244 D26 -2.45972 0.00002 0.00000 -0.00247 -0.00246 -2.46218 D27 0.68410 0.00002 0.00000 -0.00234 -0.00234 0.68176 D28 2.54873 -0.00001 0.00000 0.00361 0.00362 2.55234 D29 -0.00223 0.00000 0.00000 -0.00005 -0.00005 -0.00228 D30 3.14159 0.00000 0.00000 0.00008 0.00007 -3.14152 D31 -0.39204 0.00004 0.00000 0.00355 0.00353 -0.38850 D32 -1.30777 0.00000 0.00000 -0.00474 -0.00474 -1.31252 D33 2.23452 0.00001 0.00000 0.00018 0.00019 2.23471 D34 -2.43073 0.00003 0.00000 0.00488 0.00486 -2.42586 D35 2.93672 -0.00002 0.00000 -0.00341 -0.00342 2.93330 D36 0.19583 0.00000 0.00000 0.00151 0.00152 0.19735 D37 1.35801 0.00003 0.00000 0.00284 0.00282 1.36083 D38 0.44227 -0.00002 0.00000 -0.00545 -0.00545 0.43682 D39 -2.29862 0.00000 0.00000 -0.00053 -0.00052 -2.29914 D40 0.94144 0.00000 0.00000 -0.00228 -0.00229 0.93915 D41 -2.18720 -0.00002 0.00000 -0.00277 -0.00277 -2.18997 D42 0.26867 0.00000 0.00000 -0.00027 -0.00027 0.26840 D43 -1.77634 0.00000 0.00000 -0.00111 -0.00110 -1.77744 D44 0.25368 0.00000 0.00000 0.00241 0.00242 0.25610 D45 3.12046 0.00000 0.00000 -0.00114 -0.00114 3.11932 D46 -0.34462 -0.00001 0.00000 -0.00572 -0.00571 -0.35033 D47 1.68540 -0.00001 0.00000 -0.00219 -0.00220 1.68321 D48 -1.73100 -0.00002 0.00000 -0.00575 -0.00576 -1.73676 D49 1.86950 0.00000 0.00000 -0.00393 -0.00392 1.86558 D50 -2.38367 0.00000 0.00000 -0.00040 -0.00040 -2.38407 D51 0.48311 0.00000 0.00000 -0.00396 -0.00396 0.47915 D52 0.63744 -0.00003 0.00000 -0.00630 -0.00627 0.63117 D53 1.22855 -0.00001 0.00000 -0.00309 -0.00309 1.22546 D54 -1.90554 -0.00001 0.00000 -0.00211 -0.00210 -1.90764 D55 -0.59697 -0.00003 0.00000 -0.00405 -0.00403 -0.60100 D56 -0.00585 0.00000 0.00000 -0.00084 -0.00085 -0.00671 D57 -3.13995 0.00000 0.00000 0.00014 0.00014 -3.13981 D58 2.54536 -0.00002 0.00000 -0.00405 -0.00403 2.54134 D59 3.13648 0.00001 0.00000 -0.00084 -0.00085 3.13563 D60 0.00238 0.00001 0.00000 0.00014 0.00014 0.00253 D61 0.60780 0.00000 0.00000 -0.00123 -0.00124 0.60656 D62 2.74506 -0.00002 0.00000 -0.00158 -0.00160 2.74347 D63 -1.49164 0.00000 0.00000 -0.00119 -0.00120 -1.49284 D64 -2.08465 0.00002 0.00000 0.00530 0.00531 -2.07934 D65 0.05260 0.00001 0.00000 0.00494 0.00496 0.05756 D66 2.09909 0.00003 0.00000 0.00534 0.00535 2.10444 D67 1.04975 0.00002 0.00000 0.00436 0.00436 1.05411 D68 -3.09618 0.00001 0.00000 0.00401 0.00401 -3.09217 D69 -1.04969 0.00003 0.00000 0.00440 0.00440 -1.04529 D70 0.17555 0.00001 0.00000 -0.00023 -0.00023 0.17533 D71 3.05962 -0.00001 0.00000 -0.00360 -0.00361 3.05601 D72 -0.07518 -0.00001 0.00000 -0.00272 -0.00272 -0.07790 D73 0.49024 -0.00001 0.00000 -0.00075 -0.00076 0.48948 D74 -1.66242 -0.00001 0.00000 -0.00012 -0.00013 -1.66255 D75 2.55906 -0.00002 0.00000 -0.00049 -0.00049 2.55857 D76 -2.12488 0.00000 0.00000 -0.00024 -0.00024 -2.12511 D77 -1.53232 0.00000 0.00000 -0.00483 -0.00483 -1.53715 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.009515 0.001800 NO RMS Displacement 0.002657 0.001200 NO Predicted change in Energy=-3.498809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533339 0.494767 -0.622390 2 6 0 1.889150 0.474990 0.040311 3 6 0 2.750976 -0.516277 -0.043247 4 6 0 -2.861817 -0.494238 0.010650 5 6 0 -1.581121 -0.586587 0.299013 6 6 0 -0.634626 0.582647 0.421928 7 1 0 0.471086 1.345951 -1.292502 8 1 0 2.133102 1.345331 0.626066 9 1 0 -1.136558 -1.554280 0.459165 10 1 0 -1.181562 1.509059 0.294378 11 1 0 -0.212993 0.588699 1.421881 12 1 0 0.413742 -0.395633 -1.227741 13 1 0 3.700335 -0.485512 0.456594 14 1 0 2.543199 -1.400324 -0.617815 15 1 0 -3.338639 0.454049 -0.157040 16 1 0 -3.487613 -1.362642 -0.069253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509235 0.000000 3 C 2.505101 1.316182 0.000000 4 C 3.592485 4.848914 5.613094 0.000000 5 C 2.547400 3.638221 4.346164 1.316003 0.000000 6 C 1.569225 2.554735 3.589753 2.507829 1.509327 7 H 1.085099 2.132104 3.197879 4.024021 3.237156 8 H 2.200306 1.077086 2.072518 5.358354 4.199371 9 H 2.856031 3.667191 4.054971 2.073975 1.076900 10 H 2.193203 3.250096 4.436308 2.630011 2.133402 11 H 2.178274 2.518069 3.486069 3.190704 2.124595 12 H 1.083312 2.131377 2.623022 3.503230 2.519309 13 H 3.486405 2.091948 1.073345 6.577292 5.284773 14 H 2.762414 2.092299 1.074635 5.516353 4.302645 15 H 3.900054 5.231555 6.167487 1.074583 2.092792 16 H 4.463629 5.683175 6.295792 1.073374 2.091075 6 7 8 9 10 6 C 0.000000 7 H 2.178188 0.000000 8 H 2.878138 2.538346 0.000000 9 H 2.195400 3.750227 4.373360 0.000000 10 H 1.083350 2.296963 3.335239 3.068099 0.000000 11 H 1.085227 2.899874 2.590361 2.524313 1.748271 12 H 2.185753 1.743731 3.069813 2.567401 2.913708 13 H 4.464757 4.103857 2.415973 4.953565 5.276130 14 H 3.887392 3.505836 3.042046 3.837213 4.813570 15 H 2.768289 4.074158 5.598891 3.043396 2.443318 16 H 3.487827 4.950163 6.277660 2.417314 3.700914 11 12 13 14 15 11 H 0.000000 12 H 2.895203 0.000000 13 H 4.171312 3.694152 0.000000 14 H 3.963984 2.432283 1.824884 0.000000 15 H 3.504395 3.993585 7.127866 6.184419 0.000000 16 H 4.093208 4.183034 7.260335 6.055826 1.824902 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580684 0.457312 -0.615320 2 6 0 1.904781 0.349741 0.100908 3 6 0 2.698739 -0.699090 0.057070 4 6 0 -2.896909 -0.290704 -0.112556 5 6 0 -1.637977 -0.468553 0.227038 6 6 0 -0.618593 0.633790 0.381202 7 1 0 0.603742 1.305284 -1.291967 8 1 0 2.185008 1.205981 0.691197 9 1 0 -1.267921 -1.463190 0.409981 10 1 0 -1.094831 1.594551 0.226985 11 1 0 -0.237201 0.618967 1.397095 12 1 0 0.423805 -0.427650 -1.220130 13 1 0 3.627563 -0.729615 0.594121 14 1 0 2.453187 -1.571400 -0.520527 15 1 0 -3.300166 0.686733 -0.304210 16 1 0 -3.577533 -1.114641 -0.212606 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1421633 1.4963442 1.4216147 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7623335376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000974 -0.000060 0.000013 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=4722482. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686905327 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118661 0.000007128 -0.000065833 2 6 -0.000031425 -0.000138913 -0.000074820 3 6 0.000011220 0.000043337 0.000007041 4 6 0.000052775 -0.000008262 -0.000093195 5 6 0.000023797 0.000033185 0.000086826 6 6 -0.000140983 -0.000032735 0.000098441 7 1 -0.000024645 0.000019665 0.000028042 8 1 -0.000075107 0.000005122 0.000004867 9 1 -0.000011558 0.000009088 0.000045311 10 1 0.000033652 -0.000023207 -0.000034419 11 1 0.000042906 0.000002976 -0.000019451 12 1 -0.000030041 0.000045466 0.000001557 13 1 -0.000005745 0.000016656 0.000010543 14 1 0.000042022 -0.000006098 -0.000003519 15 1 0.000013300 0.000011676 0.000020626 16 1 -0.000018830 0.000014916 -0.000012017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140983 RMS 0.000049849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047997 RMS 0.000016819 Search for a saddle point. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00056 0.00120 0.00397 0.00693 0.01324 Eigenvalues --- 0.01526 0.01668 0.01897 0.02221 0.02353 Eigenvalues --- 0.02503 0.03019 0.03493 0.04321 0.04658 Eigenvalues --- 0.05577 0.05974 0.06226 0.07286 0.07647 Eigenvalues --- 0.07746 0.09221 0.10967 0.12272 0.14249 Eigenvalues --- 0.14929 0.15494 0.15886 0.24389 0.25107 Eigenvalues --- 0.29167 0.30739 0.31838 0.32850 0.33711 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40419 0.560561000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 R8 D52 D77 1 0.29748 -0.22755 -0.21243 0.19635 0.19502 D49 D15 D18 D14 D17 1 0.19169 0.18664 0.18446 0.18310 0.18092 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01731 0.00025 -0.00002 -0.00056 2 R2 -0.22548 -0.00208 0.00000 0.00120 3 R3 -0.00170 -0.00019 0.00007 0.00397 4 R4 -0.03872 0.00000 -0.00002 0.00693 5 R5 -0.02112 -0.00036 0.00002 0.01324 6 R6 -0.12863 -0.14169 0.00001 0.01526 7 R7 -0.01406 0.00047 0.00000 0.01668 8 R8 -0.06148 -0.21243 0.00001 0.01897 9 R9 -0.00240 -0.00004 0.00000 0.02221 10 R10 -0.00229 0.00011 -0.00001 0.02353 11 R11 0.02006 0.00028 0.00001 0.02503 12 R12 -0.00229 -0.00017 -0.00002 0.03019 13 R13 -0.00240 0.00005 0.00004 0.03493 14 R14 -0.03352 0.00337 0.00001 0.04321 15 R15 -0.02376 -0.00051 0.00003 0.04658 16 R16 -0.04808 0.00011 0.00007 0.05577 17 R17 -0.00170 0.00021 0.00003 0.05974 18 R18 -0.25031 -0.22755 -0.00003 0.06226 19 R19 -0.34461 -0.10108 -0.00001 0.07286 20 A1 0.06414 -0.00231 -0.00004 0.07647 21 A2 -0.00854 -0.00655 -0.00002 0.07746 22 A3 -0.02675 0.00460 -0.00004 0.09221 23 A4 -0.05829 0.00291 -0.00002 0.10967 24 A5 0.00009 0.00182 0.00009 0.12272 25 A6 0.02763 -0.00043 0.00005 0.14249 26 A7 0.04378 0.00704 -0.00001 0.14929 27 A8 0.00348 0.06270 -0.00002 0.15494 28 A9 -0.03684 -0.00448 0.00000 0.15886 29 A10 0.03977 -0.06672 -0.00004 0.24389 30 A11 -0.00675 -0.00255 -0.00005 0.25107 31 A12 -0.02824 0.03452 -0.00001 0.29167 32 A13 -0.02536 0.06336 0.00003 0.30739 33 A14 0.01369 -0.00460 0.00000 0.31838 34 A15 -0.02174 0.00245 0.00000 0.32850 35 A16 -0.02190 -0.03838 0.00000 0.33711 36 A17 -0.00057 -0.03058 0.00000 0.33740 37 A18 0.00812 0.00215 0.00000 0.34986 38 A19 0.02449 -0.06675 0.00000 0.34989 39 A20 -0.00819 0.06599 0.00000 0.35180 40 A21 -0.01814 -0.05285 0.00000 0.35186 41 A22 -0.00022 -0.00068 -0.00003 0.40419 42 A23 -0.01646 0.00022 0.00002 0.56056 43 A24 0.01669 0.00046 0.000001000.00000 44 A25 0.00475 0.08296 0.000001000.00000 45 A26 0.00121 0.05566 0.000001000.00000 46 A27 -0.01628 -0.07280 0.000001000.00000 47 A28 -0.00466 -0.01437 0.000001000.00000 48 A29 0.01510 0.00644 0.000001000.00000 49 A30 -0.01048 0.00796 0.000001000.00000 50 A31 0.06905 0.00671 0.000001000.00000 51 A32 -0.02229 0.00163 0.000001000.00000 52 A33 -0.05674 0.00136 0.000001000.00000 53 A34 -0.03010 -0.00735 0.000001000.00000 54 A35 0.04156 0.00166 0.000001000.00000 55 A36 -0.00355 -0.00436 0.000001000.00000 56 A37 0.04630 -0.03498 0.000001000.00000 57 A38 0.03082 0.06810 0.000001000.00000 58 A39 0.04260 0.05596 0.000001000.00000 59 A40 0.02327 0.05542 0.000001000.00000 60 D1 0.04456 -0.06260 0.000001000.00000 61 D2 0.03086 0.02394 0.000001000.00000 62 D3 0.02865 -0.06374 0.000001000.00000 63 D4 0.00715 -0.06494 0.000001000.00000 64 D5 -0.00655 0.02160 0.000001000.00000 65 D6 -0.00876 -0.06608 0.000001000.00000 66 D7 0.02014 -0.06659 0.000001000.00000 67 D8 0.00645 0.01995 0.000001000.00000 68 D9 0.00423 -0.06773 0.000001000.00000 69 D10 0.11288 0.17170 0.000001000.00000 70 D11 0.11964 0.17534 0.000001000.00000 71 D12 0.17063 0.17888 0.000001000.00000 72 D13 0.12195 0.17946 0.000001000.00000 73 D14 0.12871 0.18310 0.000001000.00000 74 D15 0.17969 0.18664 0.000001000.00000 75 D16 0.12206 0.17728 0.000001000.00000 76 D17 0.12883 0.18092 0.000001000.00000 77 D18 0.17981 0.18446 0.000001000.00000 78 D19 0.11445 0.03447 0.000001000.00000 79 D20 0.05189 0.03311 0.000001000.00000 80 D21 0.10553 0.02891 0.000001000.00000 81 D22 -0.00285 -0.06247 0.000001000.00000 82 D23 0.03050 -0.00173 0.000001000.00000 83 D24 -0.01152 0.00047 0.000001000.00000 84 D25 0.01657 -0.02344 0.000001000.00000 85 D26 0.04991 0.03729 0.000001000.00000 86 D27 0.00790 0.03949 0.000001000.00000 87 D28 0.01348 -0.06129 0.000001000.00000 88 D29 0.04682 -0.00056 0.000001000.00000 89 D30 0.00481 0.00164 0.000001000.00000 90 D31 0.15365 0.04436 0.000001000.00000 91 D32 0.18335 0.17535 0.000001000.00000 92 D33 0.16647 0.06172 0.000001000.00000 93 D34 0.13222 -0.04671 0.000001000.00000 94 D35 0.16192 0.08428 0.000001000.00000 95 D36 0.14504 -0.02936 0.000001000.00000 96 D37 0.12834 0.00127 0.000001000.00000 97 D38 0.15804 0.13225 0.000001000.00000 98 D39 0.14116 0.01862 0.000001000.00000 99 D40 0.01937 0.09602 0.000001000.00000 100 D41 0.00391 0.09486 0.000001000.00000 101 D42 0.02576 0.01978 0.000001000.00000 102 D43 0.16277 0.13776 0.000001000.00000 103 D44 0.16086 -0.05114 0.000001000.00000 104 D45 0.12204 0.00934 0.000001000.00000 105 D46 0.17018 0.29748 0.000001000.00000 106 D47 0.16828 0.10857 0.000001000.00000 107 D48 0.12945 0.16906 0.000001000.00000 108 D49 0.16311 0.19169 0.000001000.00000 109 D50 0.16120 0.00278 0.000001000.00000 110 D51 0.12238 0.06326 0.000001000.00000 111 D52 0.02305 0.19635 0.000001000.00000 112 D53 0.00685 0.17627 0.000001000.00000 113 D54 0.01217 0.17185 0.000001000.00000 114 D55 0.00916 0.02325 0.000001000.00000 115 D56 -0.00704 0.00317 0.000001000.00000 116 D57 -0.00172 -0.00125 0.000001000.00000 117 D58 -0.00607 0.02178 0.000001000.00000 118 D59 -0.02227 0.00171 0.000001000.00000 119 D60 -0.01695 -0.00272 0.000001000.00000 120 D61 0.03745 0.03301 0.000001000.00000 121 D62 0.03477 0.03449 0.000001000.00000 122 D63 0.03740 0.02601 0.000001000.00000 123 D64 0.02026 -0.10071 0.000001000.00000 124 D65 0.01758 -0.09923 0.000001000.00000 125 D66 0.02022 -0.10771 0.000001000.00000 126 D67 0.01527 -0.09647 0.000001000.00000 127 D68 0.01259 -0.09499 0.000001000.00000 128 D69 0.01523 -0.10347 0.000001000.00000 129 D70 0.02711 0.00155 0.000001000.00000 130 D71 0.03331 0.05244 0.000001000.00000 131 D72 0.03811 0.04854 0.000001000.00000 132 D73 0.03801 0.03268 0.000001000.00000 133 D74 -0.01364 0.02811 0.000001000.00000 134 D75 -0.04477 0.03265 0.000001000.00000 135 D76 0.14605 0.02574 0.000001000.00000 136 D77 0.16470 0.19502 0.000001000.00000 RFO step: Lambda0=9.283422053D-07 Lambda=-1.62944504D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00320024 RMS(Int)= 0.00000990 Iteration 2 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85204 -0.00002 0.00000 -0.00017 -0.00016 2.85188 R2 2.96540 0.00005 0.00000 -0.00012 -0.00014 2.96527 R3 2.05054 0.00000 0.00000 0.00004 0.00004 2.05058 R4 2.04716 -0.00001 0.00000 -0.00003 -0.00002 2.04715 R5 2.48722 0.00000 0.00000 -0.00003 -0.00003 2.48719 R6 6.87524 -0.00002 0.00000 -0.00616 -0.00617 6.86907 R7 2.03540 0.00002 0.00000 0.00003 0.00004 2.03543 R8 10.60721 0.00001 0.00000 -0.00682 -0.00682 10.60039 R9 2.02833 0.00000 0.00000 0.00001 0.00001 2.02834 R10 2.03077 0.00000 0.00000 -0.00002 -0.00002 2.03074 R11 2.48688 -0.00003 0.00000 0.00005 0.00005 2.48693 R12 2.03067 0.00000 0.00000 -0.00001 -0.00001 2.03066 R13 2.02838 0.00000 0.00000 0.00000 0.00000 2.02839 R14 2.85221 -0.00003 0.00000 0.00015 0.00017 2.85238 R15 2.03505 0.00001 0.00000 -0.00008 -0.00007 2.03497 R16 2.04724 -0.00002 0.00000 -0.00001 0.00001 2.04724 R17 2.05078 0.00000 0.00000 -0.00002 -0.00002 2.05076 R18 8.26445 -0.00003 0.00000 -0.01131 -0.01131 8.25314 R19 5.50611 -0.00002 0.00000 -0.00606 -0.00606 5.50005 A1 1.95751 -0.00001 0.00000 0.00004 0.00005 1.95756 A2 1.91026 0.00001 0.00000 -0.00086 -0.00085 1.90941 A3 1.91110 0.00001 0.00000 0.00090 0.00089 1.91199 A4 1.90113 -0.00001 0.00000 -0.00027 -0.00028 1.90085 A5 1.91319 -0.00001 0.00000 0.00031 0.00030 1.91349 A6 1.86849 0.00000 0.00000 -0.00013 -0.00014 1.86835 A7 2.17757 0.00004 0.00000 0.00117 0.00118 2.17875 A8 0.60619 0.00001 0.00000 0.00272 0.00271 0.60890 A9 2.01715 -0.00004 0.00000 -0.00091 -0.00091 2.01624 A10 1.99251 0.00003 0.00000 -0.00071 -0.00071 1.99180 A11 2.08839 0.00000 0.00000 -0.00025 -0.00026 2.08814 A12 1.99670 -0.00004 0.00000 -0.00021 -0.00021 1.99649 A13 0.85221 -0.00003 0.00000 0.00094 0.00093 0.85314 A14 2.12704 0.00001 0.00000 -0.00082 -0.00082 2.12622 A15 2.12576 0.00001 0.00000 0.00048 0.00048 2.12623 A16 2.64635 -0.00001 0.00000 -0.00139 -0.00139 2.64496 A17 1.38475 0.00004 0.00000 0.00031 0.00031 1.38506 A18 2.03038 -0.00003 0.00000 0.00035 0.00035 2.03073 A19 0.24020 0.00001 0.00000 -0.00060 -0.00059 0.23961 A20 2.03272 -0.00002 0.00000 0.00141 0.00140 2.03412 A21 2.18841 0.00003 0.00000 -0.00139 -0.00139 2.18702 A22 2.12697 -0.00002 0.00000 -0.00029 -0.00029 2.12669 A23 2.12576 0.00002 0.00000 0.00025 0.00025 2.12601 A24 2.03045 0.00000 0.00000 0.00003 0.00003 2.03048 A25 2.67297 -0.00001 0.00000 0.00171 0.00171 2.67468 A26 0.61218 0.00000 0.00000 0.00245 0.00245 0.61464 A27 1.44951 0.00002 0.00000 -0.00227 -0.00227 1.44724 A28 2.18188 0.00000 0.00000 -0.00139 -0.00140 2.18048 A29 2.09138 -0.00001 0.00000 0.00044 0.00044 2.09182 A30 2.00990 0.00001 0.00000 0.00095 0.00095 2.01085 A31 1.94891 0.00001 0.00000 0.00035 0.00035 1.94926 A32 1.92335 -0.00002 0.00000 -0.00042 -0.00042 1.92294 A33 1.90112 -0.00001 0.00000 0.00031 0.00031 1.90143 A34 1.91375 0.00001 0.00000 -0.00087 -0.00087 1.91288 A35 1.89969 0.00000 0.00000 0.00072 0.00072 1.90041 A36 1.87535 0.00001 0.00000 -0.00009 -0.00009 1.87526 A37 0.75854 0.00003 0.00000 0.00038 0.00038 0.75892 A38 1.28547 -0.00002 0.00000 0.00229 0.00229 1.28776 A39 0.68580 0.00002 0.00000 0.00349 0.00349 0.68929 A40 0.69389 0.00001 0.00000 0.00289 0.00290 0.69680 D1 2.05881 0.00001 0.00000 0.00028 0.00028 2.05908 D2 0.61505 -0.00002 0.00000 0.00109 0.00108 0.61613 D3 -1.06959 0.00000 0.00000 -0.00067 -0.00067 -1.07026 D4 -2.11232 -0.00001 0.00000 -0.00062 -0.00062 -2.11295 D5 2.72710 -0.00003 0.00000 0.00019 0.00018 2.72728 D6 1.04246 -0.00001 0.00000 -0.00157 -0.00157 1.04089 D7 -0.06912 0.00001 0.00000 -0.00076 -0.00077 -0.06989 D8 -1.51287 -0.00001 0.00000 0.00005 0.00003 -1.51284 D9 3.08567 0.00000 0.00000 -0.00171 -0.00171 3.08396 D10 -2.12057 0.00001 0.00000 0.00759 0.00760 -2.11297 D11 2.03123 0.00001 0.00000 0.00875 0.00876 2.03999 D12 -0.02200 0.00001 0.00000 0.00892 0.00892 -0.01308 D13 2.04530 0.00001 0.00000 0.00883 0.00883 2.05413 D14 -0.08609 0.00000 0.00000 0.00999 0.00999 -0.07610 D15 -2.13931 0.00001 0.00000 0.01016 0.01015 -2.12916 D16 0.00616 0.00002 0.00000 0.00897 0.00898 0.01514 D17 -2.12523 0.00001 0.00000 0.01013 0.01014 -2.11508 D18 2.10473 0.00002 0.00000 0.01030 0.01030 2.11504 D19 2.63667 0.00000 0.00000 0.00297 0.00295 2.63962 D20 0.48238 0.00000 0.00000 0.00212 0.00209 0.48447 D21 -1.57719 0.00002 0.00000 0.00235 0.00234 -1.57485 D22 -0.57556 -0.00002 0.00000 -0.00278 -0.00278 -0.57833 D23 -3.13018 0.00000 0.00000 -0.00126 -0.00126 -3.13144 D24 0.01376 -0.00001 0.00000 -0.00086 -0.00086 0.01291 D25 0.09244 0.00000 0.00000 -0.00002 -0.00002 0.09242 D26 -2.46218 0.00003 0.00000 0.00149 0.00149 -2.46069 D27 0.68176 0.00002 0.00000 0.00190 0.00190 0.68366 D28 2.55234 -0.00001 0.00000 -0.00180 -0.00180 2.55054 D29 -0.00228 0.00001 0.00000 -0.00029 -0.00029 -0.00257 D30 -3.14152 0.00000 0.00000 0.00012 0.00012 -3.14140 D31 -0.38850 0.00003 0.00000 0.00534 0.00534 -0.38317 D32 -1.31252 -0.00001 0.00000 0.00777 0.00776 -1.30476 D33 2.23471 0.00001 0.00000 0.00398 0.00398 2.23869 D34 -2.42586 0.00002 0.00000 0.00288 0.00289 -2.42298 D35 2.93330 -0.00002 0.00000 0.00532 0.00531 2.93861 D36 0.19735 0.00000 0.00000 0.00152 0.00153 0.19887 D37 1.36083 0.00002 0.00000 0.00457 0.00457 1.36541 D38 0.43682 -0.00002 0.00000 0.00700 0.00699 0.44381 D39 -2.29914 0.00000 0.00000 0.00321 0.00321 -2.29593 D40 0.93915 -0.00001 0.00000 0.00384 0.00384 0.94299 D41 -2.18997 -0.00001 0.00000 0.00293 0.00293 -2.18703 D42 0.26840 -0.00001 0.00000 0.00097 0.00097 0.26937 D43 -1.77744 -0.00001 0.00000 0.00768 0.00769 -1.76975 D44 0.25610 0.00000 0.00000 0.00122 0.00123 0.25733 D45 3.11932 -0.00001 0.00000 0.00147 0.00147 3.12079 D46 -0.35033 -0.00002 0.00000 0.00917 0.00917 -0.34116 D47 1.68321 -0.00001 0.00000 0.00271 0.00271 1.68592 D48 -1.73676 -0.00001 0.00000 0.00296 0.00296 -1.73380 D49 1.86558 0.00000 0.00000 0.00906 0.00907 1.87465 D50 -2.38407 0.00000 0.00000 0.00261 0.00261 -2.38146 D51 0.47915 0.00000 0.00000 0.00285 0.00285 0.48200 D52 0.63117 -0.00003 0.00000 0.00490 0.00490 0.63607 D53 1.22546 -0.00001 0.00000 0.00535 0.00535 1.23082 D54 -1.90764 -0.00001 0.00000 0.00652 0.00652 -1.90112 D55 -0.60100 -0.00002 0.00000 -0.00176 -0.00176 -0.60276 D56 -0.00671 0.00000 0.00000 -0.00130 -0.00130 -0.00801 D57 -3.13981 0.00000 0.00000 -0.00014 -0.00014 -3.13995 D58 2.54134 -0.00001 0.00000 -0.00163 -0.00163 2.53970 D59 3.13563 0.00001 0.00000 -0.00118 -0.00118 3.13445 D60 0.00253 0.00001 0.00000 -0.00001 -0.00001 0.00251 D61 0.60656 0.00000 0.00000 0.00138 0.00136 0.60792 D62 2.74347 -0.00002 0.00000 0.00047 0.00046 2.74392 D63 -1.49284 0.00000 0.00000 0.00029 0.00027 -1.49257 D64 -2.07934 0.00002 0.00000 -0.00166 -0.00167 -2.08101 D65 0.05756 0.00001 0.00000 -0.00257 -0.00257 0.05499 D66 2.10444 0.00003 0.00000 -0.00275 -0.00275 2.10169 D67 1.05411 0.00002 0.00000 -0.00278 -0.00279 1.05132 D68 -3.09217 0.00001 0.00000 -0.00369 -0.00369 -3.09586 D69 -1.04529 0.00003 0.00000 -0.00387 -0.00387 -1.04916 D70 0.17533 0.00001 0.00000 0.00065 0.00065 0.17598 D71 3.05601 -0.00001 0.00000 0.00085 0.00085 3.05687 D72 -0.07790 -0.00001 0.00000 0.00192 0.00192 -0.07598 D73 0.48948 -0.00001 0.00000 0.00159 0.00157 0.49106 D74 -1.66255 -0.00001 0.00000 0.00201 0.00200 -1.66055 D75 2.55857 -0.00002 0.00000 0.00167 0.00166 2.56023 D76 -2.12511 -0.00001 0.00000 0.00337 0.00337 -2.12174 D77 -1.53715 0.00000 0.00000 0.01084 0.01082 -1.52632 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.014827 0.001800 NO RMS Displacement 0.003201 0.001200 NO Predicted change in Energy=-3.504612D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533541 0.497459 -0.622904 2 6 0 1.888406 0.472692 0.041376 3 6 0 2.749144 -0.519407 -0.043241 4 6 0 -2.860022 -0.496725 0.012238 5 6 0 -1.579037 -0.586940 0.300106 6 6 0 -0.635512 0.585108 0.420106 7 1 0 0.474618 1.351435 -1.289794 8 1 0 2.133035 1.341512 0.629137 9 1 0 -1.132514 -1.553615 0.460690 10 1 0 -1.185328 1.509226 0.288337 11 1 0 -0.215015 0.596545 1.420480 12 1 0 0.412176 -0.390141 -1.231989 13 1 0 3.697957 -0.489813 0.457722 14 1 0 2.541411 -1.402231 -0.619679 15 1 0 -3.338135 0.450879 -0.155613 16 1 0 -3.484725 -1.365982 -0.066971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509152 0.000000 3 C 2.505778 1.316165 0.000000 4 C 3.592781 4.846461 5.609486 0.000000 5 C 2.547715 3.634957 4.342303 1.316029 0.000000 6 C 1.569152 2.554650 3.590340 2.507023 1.509415 7 H 1.085122 2.131431 3.198033 4.028748 3.240769 8 H 2.199639 1.077104 2.072366 5.356333 4.196029 9 H 2.856014 3.661652 4.048555 2.074225 1.076861 10 H 2.192839 3.253187 4.439072 2.627674 2.132852 11 H 2.178433 2.518262 3.489135 3.189741 2.125189 12 H 1.083303 2.131946 2.625119 3.502391 2.520114 13 H 3.486544 2.091467 1.073353 6.573096 5.280240 14 H 2.764123 2.092546 1.074622 5.513143 4.299860 15 H 3.900051 5.230296 6.165147 1.074578 2.092647 16 H 4.464071 5.680052 6.291135 1.073376 2.091244 6 7 8 9 10 6 C 0.000000 7 H 2.177937 0.000000 8 H 2.877619 2.536285 0.000000 9 H 2.196086 3.753183 4.367372 0.000000 10 H 1.083353 2.295826 3.340030 3.068141 0.000000 11 H 1.085217 2.896729 2.587380 2.527091 1.748211 12 H 2.185905 1.743654 3.069815 2.570000 2.910499 13 H 4.464955 4.102916 2.414977 4.946224 5.279329 14 H 3.888896 3.507616 3.042111 3.832472 4.815564 15 H 2.766521 4.078536 5.598460 3.043449 2.439625 16 H 3.487408 4.955407 6.274896 2.417959 3.698688 11 12 13 14 15 11 H 0.000000 12 H 2.898708 0.000000 13 H 4.173538 3.696135 0.000000 14 H 3.969287 2.435753 1.825075 0.000000 15 H 3.501309 3.991332 7.125143 6.182106 0.000000 16 H 4.093291 4.182747 7.254922 6.051539 1.824919 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581083 0.461753 -0.614898 2 6 0 1.903708 0.348028 0.102925 3 6 0 2.696794 -0.701302 0.055916 4 6 0 -2.895308 -0.293320 -0.112256 5 6 0 -1.635953 -0.469523 0.226726 6 6 0 -0.619482 0.635694 0.380404 7 1 0 0.607485 1.313745 -1.286391 8 1 0 2.184127 1.201517 0.697128 9 1 0 -1.263720 -1.463587 0.408131 10 1 0 -1.098751 1.594565 0.223812 11 1 0 -0.239072 0.624240 1.396698 12 1 0 0.423090 -0.419059 -1.225435 13 1 0 3.624846 -0.733902 0.594193 14 1 0 2.451744 -1.571226 -0.525458 15 1 0 -3.300057 0.683843 -0.302120 16 1 0 -3.574736 -1.118106 -0.213459 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1063848 1.4981259 1.4225918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7763310256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000976 0.000056 -0.000062 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=4722454. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686906111 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122742 0.000029677 -0.000109243 2 6 -0.000036163 -0.000103120 -0.000069940 3 6 0.000002540 0.000091240 0.000009352 4 6 0.000049365 -0.000104042 -0.000056142 5 6 0.000025356 0.000153419 -0.000002347 6 6 -0.000185809 -0.000031619 0.000098409 7 1 -0.000025362 0.000016428 0.000020964 8 1 -0.000051625 -0.000013584 0.000025078 9 1 0.000009359 0.000017148 0.000072503 10 1 0.000040347 -0.000013790 -0.000004819 11 1 0.000050383 -0.000016140 -0.000016890 12 1 -0.000011269 0.000022626 0.000027467 13 1 -0.000003891 -0.000066935 0.000012368 14 1 0.000031747 0.000005142 -0.000012085 15 1 0.000000525 0.000000846 -0.000014372 16 1 -0.000018244 0.000012704 0.000019697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185809 RMS 0.000058211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059013 RMS 0.000014888 Search for a saddle point. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00062 0.00090 0.00337 0.00729 0.01313 Eigenvalues --- 0.01526 0.01669 0.01899 0.02222 0.02351 Eigenvalues --- 0.02501 0.03024 0.03451 0.04331 0.04631 Eigenvalues --- 0.05557 0.05971 0.06221 0.07284 0.07647 Eigenvalues --- 0.07743 0.09218 0.10949 0.12245 0.14239 Eigenvalues --- 0.14927 0.15493 0.15891 0.24391 0.25101 Eigenvalues --- 0.29154 0.30738 0.31825 0.32835 0.33711 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40413 0.560481000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 R8 D49 D77 1 0.30837 -0.23677 -0.21673 0.21089 0.19534 D15 D18 D14 D17 D13 1 0.19313 0.18914 0.18756 0.18356 0.18301 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01710 -0.00040 0.00002 -0.00062 2 R2 -0.22480 0.00018 0.00003 0.00090 3 R3 -0.00170 0.00007 0.00003 0.00337 4 R4 -0.03823 -0.00022 0.00003 0.00729 5 R5 -0.02103 -0.00039 -0.00002 0.01313 6 R6 -0.12898 -0.14427 0.00001 0.01526 7 R7 -0.01399 0.00046 0.00000 0.01669 8 R8 -0.06283 -0.21673 0.00001 0.01899 9 R9 -0.00239 0.00005 -0.00001 0.02222 10 R10 -0.00229 -0.00016 0.00000 0.02351 11 R11 0.01984 0.00064 0.00001 0.02501 12 R12 -0.00229 -0.00016 -0.00002 0.03024 13 R13 -0.00239 0.00010 0.00002 0.03451 14 R14 -0.03341 0.00233 0.00002 0.04331 15 R15 -0.02374 -0.00075 0.00000 0.04631 16 R16 -0.04755 0.00013 0.00007 0.05557 17 R17 -0.00170 0.00043 0.00003 0.05971 18 R18 -0.25063 -0.23677 -0.00002 0.06221 19 R19 -0.34409 -0.10414 -0.00001 0.07284 20 A1 0.06409 -0.00667 -0.00004 0.07647 21 A2 -0.00817 -0.00558 -0.00002 0.07743 22 A3 -0.02672 0.00750 -0.00003 0.09218 23 A4 -0.05829 0.00052 -0.00004 0.10949 24 A5 -0.00007 0.00278 0.00006 0.12245 25 A6 0.02742 0.00177 0.00004 0.14239 26 A7 0.04340 0.01122 0.00000 0.14927 27 A8 0.00375 0.06590 0.00001 0.15493 28 A9 -0.03674 -0.00921 0.00000 0.15891 29 A10 0.03941 -0.05988 -0.00005 0.24391 30 A11 -0.00649 -0.00206 -0.00006 0.25101 31 A12 -0.02826 0.02127 0.00000 0.29154 32 A13 -0.02507 0.05736 0.00004 0.30738 33 A14 0.01345 -0.00425 0.00000 0.31825 34 A15 -0.02155 0.00285 0.00000 0.32835 35 A16 -0.02204 -0.04303 0.00000 0.33711 36 A17 -0.00059 -0.02363 0.00001 0.33740 37 A18 0.00819 0.00140 0.00000 0.34986 38 A19 0.02484 -0.04709 0.00000 0.34989 39 A20 -0.00830 0.05434 0.00000 0.35180 40 A21 -0.01812 -0.04510 0.00000 0.35186 41 A22 -0.00030 -0.00181 -0.00004 0.40413 42 A23 -0.01642 0.00189 0.00001 0.56048 43 A24 0.01672 -0.00009 0.000001000.00000 44 A25 0.00448 0.06555 0.000001000.00000 45 A26 0.00167 0.05382 0.000001000.00000 46 A27 -0.01618 -0.06071 0.000001000.00000 47 A28 -0.00503 -0.01738 0.000001000.00000 48 A29 0.01509 0.00610 0.000001000.00000 49 A30 -0.01010 0.01133 0.000001000.00000 50 A31 0.06880 0.00968 0.000001000.00000 51 A32 -0.02193 -0.00143 0.000001000.00000 52 A33 -0.05693 -0.00060 0.000001000.00000 53 A34 -0.03018 -0.00797 0.000001000.00000 54 A35 0.04130 0.00354 0.000001000.00000 55 A36 -0.00316 -0.00362 0.000001000.00000 56 A37 0.04643 -0.01658 0.000001000.00000 57 A38 0.03084 0.06078 0.000001000.00000 58 A39 0.04279 0.05926 0.000001000.00000 59 A40 0.02395 0.05559 0.000001000.00000 60 D1 0.04420 -0.05703 0.000001000.00000 61 D2 0.03026 0.01918 0.000001000.00000 62 D3 0.02827 -0.05209 0.000001000.00000 63 D4 0.00695 -0.06458 0.000001000.00000 64 D5 -0.00699 0.01163 0.000001000.00000 65 D6 -0.00898 -0.05964 0.000001000.00000 66 D7 0.01992 -0.06134 0.000001000.00000 67 D8 0.00598 0.01487 0.000001000.00000 68 D9 0.00399 -0.05640 0.000001000.00000 69 D10 0.11356 0.17202 0.000001000.00000 70 D11 0.12038 0.17656 0.000001000.00000 71 D12 0.17077 0.18213 0.000001000.00000 72 D13 0.12222 0.18301 0.000001000.00000 73 D14 0.12905 0.18756 0.000001000.00000 74 D15 0.17943 0.19313 0.000001000.00000 75 D16 0.12270 0.17902 0.000001000.00000 76 D17 0.12953 0.18356 0.000001000.00000 77 D18 0.17991 0.18914 0.000001000.00000 78 D19 0.11356 0.03226 0.000001000.00000 79 D20 0.05114 0.03379 0.000001000.00000 80 D21 0.10499 0.03068 0.000001000.00000 81 D22 -0.00312 -0.06142 0.000001000.00000 82 D23 0.03032 0.00444 0.000001000.00000 83 D24 -0.01158 0.00485 0.000001000.00000 84 D25 0.01658 -0.01548 0.000001000.00000 85 D26 0.05002 0.05039 0.000001000.00000 86 D27 0.00811 0.05079 0.000001000.00000 87 D28 0.01325 -0.06659 0.000001000.00000 88 D29 0.04668 -0.00073 0.000001000.00000 89 D30 0.00478 -0.00032 0.000001000.00000 90 D31 0.15414 0.08099 0.000001000.00000 91 D32 0.18287 0.17327 0.000001000.00000 92 D33 0.16645 0.08636 0.000001000.00000 93 D34 0.13290 -0.00666 0.000001000.00000 94 D35 0.16163 0.08561 0.000001000.00000 95 D36 0.14521 -0.00130 0.000001000.00000 96 D37 0.12910 0.04890 0.000001000.00000 97 D38 0.15783 0.14118 0.000001000.00000 98 D39 0.14141 0.05427 0.000001000.00000 99 D40 0.01957 0.10037 0.000001000.00000 100 D41 0.00414 0.10493 0.000001000.00000 101 D42 0.02569 0.02384 0.000001000.00000 102 D43 0.16259 0.15513 0.000001000.00000 103 D44 0.16101 -0.01900 0.000001000.00000 104 D45 0.12194 0.02194 0.000001000.00000 105 D46 0.17016 0.30837 0.000001000.00000 106 D47 0.16859 0.13424 0.000001000.00000 107 D48 0.12952 0.17518 0.000001000.00000 108 D49 0.16307 0.21089 0.000001000.00000 109 D50 0.16150 0.03676 0.000001000.00000 110 D51 0.12243 0.07770 0.000001000.00000 111 D52 0.02224 0.17149 0.000001000.00000 112 D53 0.00672 0.16748 0.000001000.00000 113 D54 0.01198 0.16222 0.000001000.00000 114 D55 0.00850 0.00557 0.000001000.00000 115 D56 -0.00702 0.00156 0.000001000.00000 116 D57 -0.00176 -0.00370 0.000001000.00000 117 D58 -0.00659 0.00631 0.000001000.00000 118 D59 -0.02211 0.00231 0.000001000.00000 119 D60 -0.01685 -0.00295 0.000001000.00000 120 D61 0.03669 0.03545 0.000001000.00000 121 D62 0.03419 0.03460 0.000001000.00000 122 D63 0.03705 0.02776 0.000001000.00000 123 D64 0.02005 -0.06775 0.000001000.00000 124 D65 0.01755 -0.06860 0.000001000.00000 125 D66 0.02041 -0.07544 0.000001000.00000 126 D67 0.01512 -0.06273 0.000001000.00000 127 D68 0.01262 -0.06357 0.000001000.00000 128 D69 0.01549 -0.07041 0.000001000.00000 129 D70 0.02715 0.00883 0.000001000.00000 130 D71 0.03295 0.04509 0.000001000.00000 131 D72 0.03771 0.04048 0.000001000.00000 132 D73 0.03764 0.03050 0.000001000.00000 133 D74 -0.01390 0.02465 0.000001000.00000 134 D75 -0.04491 0.02685 0.000001000.00000 135 D76 0.14613 0.06250 0.000001000.00000 136 D77 0.16433 0.19534 0.000001000.00000 RFO step: Lambda0=4.566163038D-07 Lambda=-1.49890528D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00375517 RMS(Int)= 0.00002703 Iteration 2 RMS(Cart)= 0.00001640 RMS(Int)= 0.00001689 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85188 -0.00002 0.00000 -0.00006 -0.00006 2.85183 R2 2.96527 0.00006 0.00000 0.00019 0.00021 2.96547 R3 2.05058 0.00000 0.00000 0.00001 0.00001 2.05060 R4 2.04715 -0.00001 0.00000 -0.00003 -0.00003 2.04711 R5 2.48719 -0.00001 0.00000 0.00002 -0.00002 2.48717 R6 6.86907 -0.00001 0.00000 0.00430 0.00431 6.87339 R7 2.03543 0.00002 0.00000 -0.00002 -0.00002 2.03541 R8 10.60039 0.00000 0.00000 0.00119 0.00118 10.60157 R9 2.02834 0.00000 0.00000 0.00000 0.00000 2.02835 R10 2.03074 0.00000 0.00000 -0.00001 -0.00001 2.03073 R11 2.48693 -0.00003 0.00000 0.00001 0.00003 2.48696 R12 2.03066 0.00000 0.00000 0.00001 0.00001 2.03067 R13 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R14 2.85238 -0.00004 0.00000 -0.00011 -0.00010 2.85228 R15 2.03497 0.00001 0.00000 0.00000 0.00000 2.03497 R16 2.04724 -0.00002 0.00000 -0.00002 -0.00002 2.04723 R17 2.05076 0.00000 0.00000 -0.00005 -0.00005 2.05072 R18 8.25314 -0.00003 0.00000 0.01069 0.01070 8.26384 R19 5.50005 -0.00001 0.00000 0.00267 0.00267 5.50272 A1 1.95756 -0.00001 0.00000 0.00014 0.00016 1.95772 A2 1.90941 0.00002 0.00000 0.00021 0.00021 1.90962 A3 1.91199 0.00001 0.00000 -0.00007 -0.00008 1.91191 A4 1.90085 -0.00001 0.00000 -0.00021 -0.00021 1.90063 A5 1.91349 -0.00001 0.00000 -0.00013 -0.00013 1.91336 A6 1.86835 0.00000 0.00000 0.00005 0.00005 1.86840 A7 2.17875 0.00003 0.00000 -0.00024 -0.00021 2.17853 A8 0.60890 0.00001 0.00000 -0.00204 -0.00205 0.60685 A9 2.01624 -0.00003 0.00000 0.00016 0.00015 2.01639 A10 1.99180 0.00003 0.00000 0.00069 0.00071 1.99251 A11 2.08814 0.00000 0.00000 0.00008 0.00006 2.08820 A12 1.99649 -0.00003 0.00000 0.00038 0.00037 1.99686 A13 0.85314 -0.00002 0.00000 -0.00080 -0.00081 0.85233 A14 2.12622 0.00002 0.00000 0.00016 0.00018 2.12640 A15 2.12623 0.00001 0.00000 -0.00009 -0.00011 2.12613 A16 2.64496 -0.00001 0.00000 0.00293 0.00293 2.64789 A17 1.38506 0.00003 0.00000 -0.00084 -0.00083 1.38423 A18 2.03073 -0.00002 0.00000 -0.00006 -0.00007 2.03066 A19 0.23961 0.00000 0.00000 0.00560 0.00564 0.24525 A20 2.03412 -0.00001 0.00000 -0.00304 -0.00305 2.03107 A21 2.18702 0.00002 0.00000 0.00166 0.00166 2.18868 A22 2.12669 -0.00001 0.00000 -0.00006 -0.00004 2.12664 A23 2.12601 0.00002 0.00000 0.00008 0.00006 2.12608 A24 2.03048 -0.00001 0.00000 -0.00002 -0.00002 2.03046 A25 2.67468 0.00000 0.00000 -0.00577 -0.00581 2.66887 A26 0.61464 0.00001 0.00000 -0.00161 -0.00160 0.61304 A27 1.44724 0.00000 0.00000 0.00367 0.00368 1.45091 A28 2.18048 0.00000 0.00000 0.00019 0.00018 2.18066 A29 2.09182 -0.00001 0.00000 -0.00022 -0.00021 2.09161 A30 2.01085 0.00000 0.00000 0.00002 0.00002 2.01087 A31 1.94926 0.00001 0.00000 -0.00046 -0.00046 1.94880 A32 1.92294 -0.00001 0.00000 -0.00024 -0.00024 1.92270 A33 1.90143 -0.00001 0.00000 0.00007 0.00008 1.90150 A34 1.91288 0.00001 0.00000 0.00012 0.00012 1.91300 A35 1.90041 0.00000 0.00000 0.00033 0.00032 1.90073 A36 1.87526 0.00001 0.00000 0.00021 0.00021 1.87547 A37 0.75892 0.00002 0.00000 0.00059 0.00060 0.75952 A38 1.28776 -0.00001 0.00000 -0.00275 -0.00275 1.28500 A39 0.68929 0.00001 0.00000 -0.00148 -0.00148 0.68781 A40 0.69680 0.00001 0.00000 -0.00156 -0.00156 0.69524 D1 2.05908 0.00000 0.00000 -0.00066 -0.00065 2.05843 D2 0.61613 -0.00002 0.00000 -0.00058 -0.00057 0.61555 D3 -1.07026 -0.00001 0.00000 -0.00038 -0.00037 -1.07063 D4 -2.11295 -0.00001 0.00000 -0.00068 -0.00068 -2.11362 D5 2.72728 -0.00003 0.00000 -0.00060 -0.00060 2.72669 D6 1.04089 -0.00001 0.00000 -0.00041 -0.00040 1.04050 D7 -0.06989 0.00001 0.00000 -0.00055 -0.00054 -0.07043 D8 -1.51284 -0.00001 0.00000 -0.00046 -0.00046 -1.51330 D9 3.08396 0.00001 0.00000 -0.00027 -0.00026 3.08369 D10 -2.11297 0.00001 0.00000 -0.00541 -0.00540 -2.11837 D11 2.03999 0.00000 0.00000 -0.00508 -0.00507 2.03491 D12 -0.01308 0.00001 0.00000 -0.00524 -0.00524 -0.01832 D13 2.05413 0.00000 0.00000 -0.00562 -0.00562 2.04851 D14 -0.07610 0.00000 0.00000 -0.00530 -0.00529 -0.08139 D15 -2.12916 0.00000 0.00000 -0.00546 -0.00546 -2.13462 D16 0.01514 0.00001 0.00000 -0.00549 -0.00548 0.00966 D17 -2.11508 0.00000 0.00000 -0.00516 -0.00516 -2.12024 D18 2.11504 0.00001 0.00000 -0.00533 -0.00532 2.10971 D19 2.63962 -0.00002 0.00000 -0.00083 -0.00083 2.63879 D20 0.48447 -0.00001 0.00000 -0.00088 -0.00089 0.48358 D21 -1.57485 0.00001 0.00000 -0.00059 -0.00059 -1.57545 D22 -0.57833 -0.00002 0.00000 0.00419 0.00420 -0.57413 D23 -3.13144 0.00000 0.00000 0.00022 0.00022 -3.13122 D24 0.01291 -0.00001 0.00000 0.00019 0.00018 0.01309 D25 0.09242 0.00000 0.00000 0.00210 0.00212 0.09454 D26 -2.46069 0.00002 0.00000 -0.00187 -0.00186 -2.46255 D27 0.68366 0.00002 0.00000 -0.00190 -0.00190 0.68176 D28 2.55054 -0.00002 0.00000 0.00390 0.00391 2.55445 D29 -0.00257 0.00000 0.00000 -0.00007 -0.00007 -0.00263 D30 -3.14140 0.00000 0.00000 -0.00010 -0.00011 -3.14151 D31 -0.38317 0.00002 0.00000 0.00842 0.00839 -0.37478 D32 -1.30476 -0.00001 0.00000 -0.00554 -0.00555 -1.31031 D33 2.23869 0.00001 0.00000 0.00285 0.00286 2.24155 D34 -2.42298 0.00001 0.00000 0.00934 0.00929 -2.41369 D35 2.93861 -0.00002 0.00000 -0.00462 -0.00464 2.93397 D36 0.19887 0.00000 0.00000 0.00377 0.00377 0.20264 D37 1.36541 0.00002 0.00000 0.00777 0.00773 1.37314 D38 0.44381 -0.00001 0.00000 -0.00620 -0.00620 0.43761 D39 -2.29593 0.00001 0.00000 0.00219 0.00221 -2.29372 D40 0.94299 0.00000 0.00000 -0.00205 -0.00206 0.94093 D41 -2.18703 0.00000 0.00000 -0.00178 -0.00179 -2.18883 D42 0.26937 0.00000 0.00000 0.00013 0.00013 0.26950 D43 -1.76975 0.00000 0.00000 0.00043 0.00046 -1.76929 D44 0.25733 0.00000 0.00000 0.00514 0.00515 0.26248 D45 3.12079 0.00000 0.00000 -0.00093 -0.00094 3.11985 D46 -0.34116 0.00001 0.00000 -0.00413 -0.00412 -0.34528 D47 1.68592 0.00001 0.00000 0.00058 0.00057 1.68649 D48 -1.73380 0.00001 0.00000 -0.00549 -0.00552 -1.73932 D49 1.87465 0.00001 0.00000 -0.00273 -0.00270 1.87194 D50 -2.38146 0.00001 0.00000 0.00198 0.00198 -2.37948 D51 0.48200 0.00001 0.00000 -0.00409 -0.00410 0.47790 D52 0.63607 -0.00001 0.00000 -0.00936 -0.00929 0.62678 D53 1.23082 0.00001 0.00000 -0.00364 -0.00365 1.22717 D54 -1.90112 0.00000 0.00000 -0.00240 -0.00238 -1.90350 D55 -0.60276 -0.00001 0.00000 -0.00695 -0.00691 -0.60967 D56 -0.00801 0.00001 0.00000 -0.00123 -0.00127 -0.00928 D57 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D58 2.53970 -0.00001 0.00000 -0.00679 -0.00673 2.53297 D59 3.13445 0.00002 0.00000 -0.00107 -0.00110 3.13336 D60 0.00251 0.00000 0.00000 0.00016 0.00017 0.00269 D61 0.60792 0.00000 0.00000 -0.00117 -0.00119 0.60673 D62 2.74392 -0.00001 0.00000 -0.00170 -0.00172 2.74220 D63 -1.49257 0.00001 0.00000 -0.00119 -0.00121 -1.49378 D64 -2.08101 0.00001 0.00000 0.00961 0.00965 -2.07136 D65 0.05499 0.00000 0.00000 0.00909 0.00912 0.06411 D66 2.10169 0.00002 0.00000 0.00960 0.00963 2.11132 D67 1.05132 0.00002 0.00000 0.00843 0.00843 1.05976 D68 -3.09586 0.00002 0.00000 0.00790 0.00790 -3.08796 D69 -1.04916 0.00004 0.00000 0.00841 0.00841 -1.04075 D70 0.17598 0.00001 0.00000 0.00023 0.00023 0.17621 D71 3.05687 0.00001 0.00000 -0.00539 -0.00542 3.05145 D72 -0.07598 -0.00001 0.00000 -0.00427 -0.00427 -0.08025 D73 0.49106 -0.00001 0.00000 -0.00095 -0.00096 0.49009 D74 -1.66055 -0.00001 0.00000 -0.00030 -0.00031 -1.66086 D75 2.56023 -0.00003 0.00000 -0.00088 -0.00088 2.55935 D76 -2.12174 0.00001 0.00000 0.00283 0.00284 -2.11890 D77 -1.52632 -0.00002 0.00000 -0.00561 -0.00562 -1.53194 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.017889 0.001800 NO RMS Displacement 0.003765 0.001200 NO Predicted change in Energy=-5.119807D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532086 0.495421 -0.621258 2 6 0 1.888616 0.473944 0.039662 3 6 0 2.750248 -0.517363 -0.044999 4 6 0 -2.859569 -0.494976 0.007676 5 6 0 -1.580431 -0.587097 0.303127 6 6 0 -0.634742 0.583003 0.424411 7 1 0 0.469916 1.348117 -1.289499 8 1 0 2.133618 1.344238 0.625060 9 1 0 -1.136986 -1.554391 0.468449 10 1 0 -1.183020 1.508425 0.295481 11 1 0 -0.212263 0.591468 1.423952 12 1 0 0.410653 -0.393481 -1.228397 13 1 0 3.700286 -0.485847 0.453526 14 1 0 2.541989 -1.401575 -0.619104 15 1 0 -3.334758 0.453222 -0.165080 16 1 0 -3.485644 -1.363109 -0.073006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509122 0.000000 3 C 2.505603 1.316156 0.000000 4 C 3.588840 4.846142 5.610109 0.000000 5 C 2.547364 3.637240 4.345209 1.316044 0.000000 6 C 1.569262 2.554851 3.590169 2.507102 1.509361 7 H 1.085129 2.131562 3.198235 4.020588 3.238123 8 H 2.199705 1.077093 2.072383 5.356845 4.198554 9 H 2.859194 3.667733 4.055816 2.074117 1.076862 10 H 2.192755 3.251237 4.437379 2.628167 2.132887 11 H 2.178569 2.518683 3.487663 3.192872 2.125359 12 H 1.083287 2.131848 2.624783 3.497503 2.519419 13 H 3.486479 2.091562 1.073355 6.574995 5.283828 14 H 2.763748 2.092473 1.074616 5.512858 4.302119 15 H 3.893888 5.227426 6.163096 1.074583 2.092640 16 H 4.460591 5.680681 6.293046 1.073376 2.091293 6 7 8 9 10 6 C 0.000000 7 H 2.177879 0.000000 8 H 2.878117 2.536426 0.000000 9 H 2.196051 3.754606 4.373034 0.000000 10 H 1.083345 2.295661 3.337014 3.068041 0.000000 11 H 1.085192 2.898397 2.589989 2.524442 1.748320 12 H 2.185897 1.743677 3.069785 2.573360 2.911913 13 H 4.464947 4.103273 2.415178 4.953908 5.277193 14 H 3.888328 3.507666 3.042072 3.839398 4.814587 15 H 2.766663 4.067026 5.596549 3.043364 2.440399 16 H 3.487466 4.947430 6.276395 2.417842 3.699131 11 12 13 14 15 11 H 0.000000 12 H 2.897085 0.000000 13 H 4.172574 3.695819 0.000000 14 H 3.966384 2.435176 1.825033 0.000000 15 H 3.506296 3.984426 7.124350 6.179203 0.000000 16 H 4.095886 4.178067 7.258403 6.052442 1.824911 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579452 0.458235 -0.614540 2 6 0 1.904167 0.349124 0.100074 3 6 0 2.698041 -0.699701 0.055390 4 6 0 -2.894580 -0.291564 -0.115872 5 6 0 -1.637482 -0.468876 0.230878 6 6 0 -0.618858 0.634465 0.383247 7 1 0 0.602625 1.307598 -1.289485 8 1 0 2.185349 1.205373 0.689906 9 1 0 -1.268668 -1.462937 0.419159 10 1 0 -1.096495 1.594259 0.227380 11 1 0 -0.236521 0.622206 1.398781 12 1 0 0.421021 -0.425246 -1.221064 13 1 0 3.627604 -0.729375 0.591230 14 1 0 2.452080 -1.572265 -0.521615 15 1 0 -3.296061 0.685566 -0.312741 16 1 0 -3.575374 -1.115280 -0.216611 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1209289 1.4975312 1.4226988 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7771303045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000881 -0.000089 0.000028 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=4722454. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686906923 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115941 0.000018616 -0.000101705 2 6 -0.000044015 -0.000077609 -0.000048645 3 6 0.000018484 0.000075073 0.000003646 4 6 0.000053714 -0.000058766 -0.000008410 5 6 -0.000013378 0.000102669 -0.000052359 6 6 -0.000172512 -0.000016090 0.000090821 7 1 -0.000022877 -0.000000935 0.000011835 8 1 -0.000046157 -0.000004720 0.000025669 9 1 0.000023840 0.000020405 0.000056272 10 1 0.000042779 -0.000005971 0.000007307 11 1 0.000036664 -0.000023172 -0.000021925 12 1 -0.000004622 0.000012121 0.000032023 13 1 -0.000008826 -0.000051252 0.000014889 14 1 0.000034219 -0.000001257 -0.000016203 15 1 -0.000001013 0.000000600 -0.000014610 16 1 -0.000012240 0.000010288 0.000021397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172512 RMS 0.000049367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055558 RMS 0.000013698 Search for a saddle point. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00060 0.00089 0.00268 0.00754 0.01293 Eigenvalues --- 0.01526 0.01671 0.01896 0.02218 0.02349 Eigenvalues --- 0.02503 0.03012 0.03436 0.04332 0.04626 Eigenvalues --- 0.05527 0.05966 0.06217 0.07287 0.07660 Eigenvalues --- 0.07746 0.09207 0.10957 0.12219 0.14228 Eigenvalues --- 0.14921 0.15477 0.15877 0.24380 0.25090 Eigenvalues --- 0.29156 0.30731 0.31830 0.32842 0.33711 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40432 0.560341000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 R8 D49 D77 1 0.30497 -0.23521 -0.21964 0.20250 0.19680 D15 D18 D14 D17 D13 1 0.19364 0.18958 0.18816 0.18409 0.18358 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01726 -0.00047 0.00000 -0.00060 2 R2 -0.22479 0.00001 0.00001 0.00089 3 R3 -0.00170 0.00006 0.00003 0.00268 4 R4 -0.03844 -0.00018 0.00002 0.00754 5 R5 -0.02102 -0.00034 -0.00002 0.01293 6 R6 -0.12894 -0.14546 0.00000 0.01526 7 R7 -0.01398 0.00047 0.00001 0.01671 8 R8 -0.06268 -0.21964 0.00001 0.01896 9 R9 -0.00239 0.00006 -0.00001 0.02218 10 R10 -0.00229 -0.00011 0.00000 0.02349 11 R11 0.01980 0.00068 0.00000 0.02503 12 R12 -0.00229 -0.00021 -0.00003 0.03012 13 R13 -0.00239 0.00014 0.00001 0.03436 14 R14 -0.03354 0.00233 0.00001 0.04332 15 R15 -0.02370 -0.00078 0.00000 0.04626 16 R16 -0.04780 0.00016 0.00007 0.05527 17 R17 -0.00170 0.00045 0.00003 0.05966 18 R18 -0.25080 -0.23521 -0.00001 0.06217 19 R19 -0.34409 -0.10382 0.00000 0.07287 20 A1 0.06387 -0.00706 -0.00004 0.07660 21 A2 -0.00832 -0.00547 -0.00001 0.07746 22 A3 -0.02659 0.00757 -0.00003 0.09207 23 A4 -0.05823 0.00070 -0.00004 0.10957 24 A5 -0.00001 0.00289 0.00004 0.12219 25 A6 0.02754 0.00169 0.00004 0.14228 26 A7 0.04357 0.01127 -0.00001 0.14921 27 A8 0.00376 0.06618 0.00001 0.15477 28 A9 -0.03668 -0.00935 0.00001 0.15877 29 A10 0.03950 -0.06306 -0.00004 0.24380 30 A11 -0.00672 -0.00197 -0.00005 0.25090 31 A12 -0.02816 0.02414 -0.00001 0.29156 32 A13 -0.02483 0.05976 0.00004 0.30731 33 A14 0.01319 -0.00450 0.00000 0.31830 34 A15 -0.02138 0.00310 0.00000 0.32842 35 A16 -0.02219 -0.04354 0.00000 0.33711 36 A17 -0.00059 -0.02521 -0.00001 0.33740 37 A18 0.00828 0.00140 0.00000 0.34986 38 A19 0.02419 -0.05146 0.00001 0.34989 39 A20 -0.00803 0.05720 0.00000 0.35180 40 A21 -0.01857 -0.04680 0.00000 0.35186 41 A22 -0.00032 -0.00176 -0.00005 0.40432 42 A23 -0.01643 0.00168 0.00003 0.56034 43 A24 0.01677 0.00009 0.000001000.00000 44 A25 0.00528 0.06872 0.000001000.00000 45 A26 0.00140 0.05407 0.000001000.00000 46 A27 -0.01631 -0.06294 0.000001000.00000 47 A28 -0.00444 -0.01683 0.000001000.00000 48 A29 0.01469 0.00576 0.000001000.00000 49 A30 -0.01029 0.01111 0.000001000.00000 50 A31 0.06891 0.00926 0.000001000.00000 51 A32 -0.02211 -0.00127 0.000001000.00000 52 A33 -0.05689 -0.00048 0.000001000.00000 53 A34 -0.03012 -0.00785 0.000001000.00000 54 A35 0.04143 0.00365 0.000001000.00000 55 A36 -0.00330 -0.00368 0.000001000.00000 56 A37 0.04636 -0.02081 0.000001000.00000 57 A38 0.03099 0.06174 0.000001000.00000 58 A39 0.04273 0.05921 0.000001000.00000 59 A40 0.02367 0.05557 0.000001000.00000 60 D1 0.04435 -0.06264 0.000001000.00000 61 D2 0.03058 0.01996 0.000001000.00000 62 D3 0.02840 -0.05686 0.000001000.00000 63 D4 0.00695 -0.07013 0.000001000.00000 64 D5 -0.00683 0.01247 0.000001000.00000 65 D6 -0.00900 -0.06435 0.000001000.00000 66 D7 0.02006 -0.06689 0.000001000.00000 67 D8 0.00628 0.01572 0.000001000.00000 68 D9 0.00411 -0.06111 0.000001000.00000 69 D10 0.11319 0.17260 0.000001000.00000 70 D11 0.12003 0.17718 0.000001000.00000 71 D12 0.17067 0.18267 0.000001000.00000 72 D13 0.12215 0.18358 0.000001000.00000 73 D14 0.12899 0.18816 0.000001000.00000 74 D15 0.17963 0.19364 0.000001000.00000 75 D16 0.12239 0.17951 0.000001000.00000 76 D17 0.12923 0.18409 0.000001000.00000 77 D18 0.17987 0.18958 0.000001000.00000 78 D19 0.11378 0.03251 0.000001000.00000 79 D20 0.05150 0.03441 0.000001000.00000 80 D21 0.10516 0.03106 0.000001000.00000 81 D22 -0.00320 -0.06194 0.000001000.00000 82 D23 0.03025 0.00535 0.000001000.00000 83 D24 -0.01157 0.00582 0.000001000.00000 84 D25 0.01648 -0.01737 0.000001000.00000 85 D26 0.04993 0.04992 0.000001000.00000 86 D27 0.00811 0.05038 0.000001000.00000 87 D28 0.01318 -0.06798 0.000001000.00000 88 D29 0.04663 -0.00069 0.000001000.00000 89 D30 0.00481 -0.00023 0.000001000.00000 90 D31 0.15380 0.07682 0.000001000.00000 91 D32 0.18314 0.17470 0.000001000.00000 92 D33 0.16637 0.08186 0.000001000.00000 93 D34 0.13241 -0.01565 0.000001000.00000 94 D35 0.16176 0.08223 0.000001000.00000 95 D36 0.14498 -0.01061 0.000001000.00000 96 D37 0.12873 0.04039 0.000001000.00000 97 D38 0.15808 0.13827 0.000001000.00000 98 D39 0.14130 0.04543 0.000001000.00000 99 D40 0.01952 0.10016 0.000001000.00000 100 D41 0.00405 0.10551 0.000001000.00000 101 D42 0.02557 0.02279 0.000001000.00000 102 D43 0.16289 0.14538 0.000001000.00000 103 D44 0.16073 -0.02978 0.000001000.00000 104 D45 0.12214 0.01604 0.000001000.00000 105 D46 0.17051 0.30497 0.000001000.00000 106 D47 0.16835 0.12981 0.000001000.00000 107 D48 0.12976 0.17563 0.000001000.00000 108 D49 0.16333 0.20250 0.000001000.00000 109 D50 0.16116 0.02734 0.000001000.00000 110 D51 0.12258 0.07316 0.000001000.00000 111 D52 0.02295 0.17157 0.000001000.00000 112 D53 0.00738 0.16673 0.000001000.00000 113 D54 0.01228 0.16247 0.000001000.00000 114 D55 0.00897 0.00594 0.000001000.00000 115 D56 -0.00660 0.00110 0.000001000.00000 116 D57 -0.00170 -0.00316 0.000001000.00000 117 D58 -0.00653 0.00687 0.000001000.00000 118 D59 -0.02211 0.00203 0.000001000.00000 119 D60 -0.01720 -0.00223 0.000001000.00000 120 D61 0.03728 0.03627 0.000001000.00000 121 D62 0.03465 0.03543 0.000001000.00000 122 D63 0.03746 0.02863 0.000001000.00000 123 D64 0.01976 -0.07284 0.000001000.00000 124 D65 0.01712 -0.07369 0.000001000.00000 125 D66 0.01993 -0.08048 0.000001000.00000 126 D67 0.01519 -0.06878 0.000001000.00000 127 D68 0.01256 -0.06963 0.000001000.00000 128 D69 0.01537 -0.07642 0.000001000.00000 129 D70 0.02703 0.00706 0.000001000.00000 130 D71 0.03347 0.04520 0.000001000.00000 131 D72 0.03790 0.04151 0.000001000.00000 132 D73 0.03782 0.03116 0.000001000.00000 133 D74 -0.01377 0.02566 0.000001000.00000 134 D75 -0.04488 0.02770 0.000001000.00000 135 D76 0.14601 0.05343 0.000001000.00000 136 D77 0.16452 0.19680 0.000001000.00000 RFO step: Lambda0=7.327349826D-09 Lambda=-8.17792746D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140886 RMS(Int)= 0.00000670 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85183 -0.00001 0.00000 -0.00012 -0.00012 2.85171 R2 2.96547 0.00006 0.00000 0.00015 0.00016 2.96563 R3 2.05060 -0.00001 0.00000 -0.00001 -0.00001 2.05059 R4 2.04711 -0.00001 0.00000 -0.00005 -0.00005 2.04707 R5 2.48717 0.00000 0.00000 0.00001 0.00000 2.48718 R6 6.87339 0.00000 0.00000 -0.00056 -0.00056 6.87283 R7 2.03541 0.00002 0.00000 0.00002 0.00002 2.03543 R8 10.60157 0.00001 0.00000 -0.00163 -0.00163 10.59994 R9 2.02835 0.00000 0.00000 0.00000 0.00000 2.02834 R10 2.03073 0.00000 0.00000 0.00000 0.00000 2.03073 R11 2.48696 -0.00005 0.00000 -0.00002 -0.00002 2.48694 R12 2.03067 0.00000 0.00000 0.00001 0.00001 2.03067 R13 2.02839 0.00000 0.00000 0.00000 0.00000 2.02838 R14 2.85228 -0.00004 0.00000 -0.00009 -0.00009 2.85219 R15 2.03497 0.00001 0.00000 -0.00002 -0.00002 2.03496 R16 2.04723 -0.00002 0.00000 -0.00003 -0.00003 2.04720 R17 2.05072 -0.00001 0.00000 -0.00003 -0.00003 2.05068 R18 8.26384 -0.00003 0.00000 -0.00098 -0.00098 8.26286 R19 5.50272 0.00000 0.00000 -0.00063 -0.00063 5.50209 A1 1.95772 0.00000 0.00000 -0.00026 -0.00026 1.95746 A2 1.90962 0.00001 0.00000 -0.00003 -0.00003 1.90959 A3 1.91191 0.00001 0.00000 0.00032 0.00032 1.91223 A4 1.90063 -0.00001 0.00000 -0.00020 -0.00021 1.90043 A5 1.91336 -0.00001 0.00000 0.00012 0.00012 1.91349 A6 1.86840 0.00000 0.00000 0.00007 0.00007 1.86847 A7 2.17853 0.00003 0.00000 0.00036 0.00036 2.17889 A8 0.60685 0.00001 0.00000 0.00032 0.00032 0.60717 A9 2.01639 -0.00002 0.00000 -0.00038 -0.00038 2.01601 A10 1.99251 0.00003 0.00000 0.00047 0.00047 1.99299 A11 2.08820 0.00000 0.00000 0.00002 0.00001 2.08821 A12 1.99686 -0.00003 0.00000 -0.00096 -0.00096 1.99590 A13 0.85233 -0.00002 0.00000 -0.00036 -0.00036 0.85197 A14 2.12640 0.00002 0.00000 -0.00007 -0.00007 2.12632 A15 2.12613 0.00001 0.00000 0.00008 0.00008 2.12621 A16 2.64789 -0.00001 0.00000 -0.00009 -0.00009 2.64781 A17 1.38423 0.00003 0.00000 0.00038 0.00038 1.38460 A18 2.03066 -0.00002 0.00000 -0.00001 -0.00001 2.03065 A19 0.24525 0.00000 0.00000 0.00252 0.00253 0.24777 A20 2.03107 0.00000 0.00000 -0.00120 -0.00120 2.02988 A21 2.18868 0.00001 0.00000 0.00057 0.00056 2.18925 A22 2.12664 0.00000 0.00000 -0.00015 -0.00015 2.12649 A23 2.12608 0.00001 0.00000 0.00017 0.00017 2.12625 A24 2.03046 -0.00001 0.00000 -0.00002 -0.00002 2.03044 A25 2.66887 0.00000 0.00000 -0.00212 -0.00213 2.66674 A26 0.61304 0.00001 0.00000 0.00004 0.00004 0.61308 A27 1.45091 -0.00001 0.00000 0.00114 0.00114 1.45205 A28 2.18066 0.00000 0.00000 -0.00042 -0.00042 2.18023 A29 2.09161 0.00000 0.00000 0.00005 0.00005 2.09166 A30 2.01087 -0.00001 0.00000 0.00038 0.00037 2.01124 A31 1.94880 0.00000 0.00000 0.00014 0.00014 1.94893 A32 1.92270 -0.00001 0.00000 -0.00026 -0.00026 1.92244 A33 1.90150 -0.00001 0.00000 -0.00003 -0.00002 1.90148 A34 1.91300 0.00001 0.00000 -0.00011 -0.00011 1.91289 A35 1.90073 0.00000 0.00000 0.00023 0.00023 1.90097 A36 1.87547 0.00001 0.00000 0.00002 0.00002 1.87550 A37 0.75952 0.00002 0.00000 0.00162 0.00163 0.76115 A38 1.28500 0.00000 0.00000 -0.00055 -0.00055 1.28445 A39 0.68781 0.00001 0.00000 0.00049 0.00049 0.68831 A40 0.69524 0.00001 0.00000 0.00019 0.00019 0.69543 D1 2.05843 0.00001 0.00000 0.00050 0.00050 2.05893 D2 0.61555 -0.00002 0.00000 -0.00016 -0.00016 0.61540 D3 -1.07063 0.00000 0.00000 0.00093 0.00093 -1.06970 D4 -2.11362 0.00000 0.00000 0.00005 0.00005 -2.11357 D5 2.72669 -0.00002 0.00000 -0.00061 -0.00061 2.72608 D6 1.04050 -0.00001 0.00000 0.00048 0.00048 1.04098 D7 -0.07043 0.00002 0.00000 0.00030 0.00030 -0.07013 D8 -1.51330 -0.00001 0.00000 -0.00036 -0.00036 -1.51367 D9 3.08369 0.00001 0.00000 0.00072 0.00073 3.08442 D10 -2.11837 0.00001 0.00000 0.00039 0.00040 -2.11797 D11 2.03491 0.00000 0.00000 0.00062 0.00062 2.03554 D12 -0.01832 0.00000 0.00000 0.00076 0.00076 -0.01756 D13 2.04851 0.00000 0.00000 0.00075 0.00075 2.04926 D14 -0.08139 -0.00001 0.00000 0.00097 0.00097 -0.08042 D15 -2.13462 -0.00001 0.00000 0.00111 0.00111 -2.13351 D16 0.00966 0.00001 0.00000 0.00071 0.00071 0.01038 D17 -2.12024 0.00000 0.00000 0.00094 0.00094 -2.11930 D18 2.10971 0.00000 0.00000 0.00108 0.00108 2.11079 D19 2.63879 -0.00001 0.00000 0.00025 0.00026 2.63905 D20 0.48358 -0.00001 0.00000 0.00028 0.00028 0.48387 D21 -1.57545 0.00001 0.00000 0.00042 0.00043 -1.57502 D22 -0.57413 -0.00002 0.00000 0.00045 0.00045 -0.57368 D23 -3.13122 0.00000 0.00000 0.00045 0.00045 -3.13077 D24 0.01309 0.00000 0.00000 0.00041 0.00041 0.01350 D25 0.09454 0.00000 0.00000 0.00104 0.00105 0.09558 D26 -2.46255 0.00002 0.00000 0.00104 0.00104 -2.46151 D27 0.68176 0.00002 0.00000 0.00100 0.00100 0.68276 D28 2.55445 -0.00002 0.00000 0.00000 0.00000 2.55445 D29 -0.00263 0.00001 0.00000 0.00000 0.00000 -0.00263 D30 -3.14151 0.00000 0.00000 -0.00004 -0.00004 -3.14155 D31 -0.37478 0.00001 0.00000 0.00560 0.00560 -0.36918 D32 -1.31031 -0.00001 0.00000 0.00031 0.00031 -1.30999 D33 2.24155 0.00001 0.00000 0.00332 0.00332 2.24487 D34 -2.41369 0.00000 0.00000 0.00570 0.00569 -2.40799 D35 2.93397 -0.00002 0.00000 0.00041 0.00041 2.93438 D36 0.20264 0.00000 0.00000 0.00342 0.00342 0.20606 D37 1.37314 0.00001 0.00000 0.00633 0.00633 1.37947 D38 0.43761 -0.00001 0.00000 0.00104 0.00104 0.43865 D39 -2.29372 0.00001 0.00000 0.00405 0.00405 -2.28967 D40 0.94093 0.00000 0.00000 0.00070 0.00070 0.94163 D41 -2.18883 -0.00001 0.00000 0.00110 0.00110 -2.18773 D42 0.26950 0.00000 0.00000 0.00058 0.00058 0.27008 D43 -1.76929 0.00000 0.00000 0.00322 0.00322 -1.76606 D44 0.26248 0.00000 0.00000 0.00400 0.00400 0.26647 D45 3.11985 0.00000 0.00000 0.00124 0.00123 3.12109 D46 -0.34528 0.00001 0.00000 0.00242 0.00242 -0.34285 D47 1.68649 0.00001 0.00000 0.00320 0.00320 1.68969 D48 -1.73932 0.00001 0.00000 0.00044 0.00043 -1.73889 D49 1.87194 0.00001 0.00000 0.00312 0.00312 1.87506 D50 -2.37948 0.00001 0.00000 0.00389 0.00389 -2.37558 D51 0.47790 0.00001 0.00000 0.00113 0.00113 0.47903 D52 0.62678 -0.00001 0.00000 -0.00271 -0.00270 0.62408 D53 1.22717 0.00001 0.00000 -0.00021 -0.00021 1.22696 D54 -1.90350 -0.00001 0.00000 0.00017 0.00017 -1.90333 D55 -0.60967 0.00000 0.00000 -0.00304 -0.00303 -0.61270 D56 -0.00928 0.00001 0.00000 -0.00054 -0.00054 -0.00982 D57 -3.13995 0.00000 0.00000 -0.00016 -0.00016 -3.14011 D58 2.53297 0.00000 0.00000 -0.00287 -0.00287 2.53011 D59 3.13336 0.00002 0.00000 -0.00037 -0.00037 3.13298 D60 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D61 0.60673 -0.00001 0.00000 0.00023 0.00023 0.60696 D62 2.74220 -0.00001 0.00000 -0.00008 -0.00008 2.74212 D63 -1.49378 0.00001 0.00000 0.00002 0.00002 -1.49376 D64 -2.07136 0.00000 0.00000 0.00411 0.00411 -2.06725 D65 0.06411 0.00000 0.00000 0.00380 0.00380 0.06791 D66 2.11132 0.00002 0.00000 0.00390 0.00390 2.11522 D67 1.05976 0.00002 0.00000 0.00375 0.00375 1.06351 D68 -3.08796 0.00001 0.00000 0.00344 0.00344 -3.08452 D69 -1.04075 0.00003 0.00000 0.00354 0.00354 -1.03721 D70 0.17621 0.00001 0.00000 0.00077 0.00077 0.17697 D71 3.05145 0.00001 0.00000 -0.00145 -0.00145 3.04999 D72 -0.08025 -0.00001 0.00000 -0.00111 -0.00111 -0.08135 D73 0.49009 -0.00001 0.00000 0.00001 0.00001 0.49011 D74 -1.66086 -0.00001 0.00000 0.00009 0.00009 -1.66077 D75 2.55935 -0.00002 0.00000 -0.00015 -0.00015 2.55921 D76 -2.11890 0.00000 0.00000 0.00431 0.00431 -2.11459 D77 -1.53194 -0.00002 0.00000 0.00093 0.00093 -1.53101 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009871 0.001800 NO RMS Displacement 0.001410 0.001200 NO Predicted change in Energy=-4.049237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531534 0.495379 -0.621021 2 6 0 1.888264 0.473586 0.039331 3 6 0 2.750264 -0.517341 -0.046067 4 6 0 -2.858694 -0.495006 0.006202 5 6 0 -1.580366 -0.587246 0.305059 6 6 0 -0.634664 0.582870 0.425482 7 1 0 0.469076 1.348503 -1.288686 8 1 0 2.132884 1.343497 0.625481 9 1 0 -1.137895 -1.554408 0.473672 10 1 0 -1.183114 1.508166 0.296511 11 1 0 -0.211478 0.591816 1.424700 12 1 0 0.409521 -0.393140 -1.228561 13 1 0 3.700221 -0.485826 0.452608 14 1 0 2.542446 -1.401202 -0.620875 15 1 0 -3.332755 0.453179 -0.169704 16 1 0 -3.485244 -1.362827 -0.074133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509058 0.000000 3 C 2.505780 1.316158 0.000000 4 C 3.587187 4.844881 5.609245 0.000000 5 C 2.547513 3.636945 4.345404 1.316033 0.000000 6 C 1.569345 2.554647 3.590342 2.506775 1.509313 7 H 1.085126 2.131479 3.198327 4.018620 3.238419 8 H 2.199408 1.077106 2.072403 5.355320 4.197460 9 H 2.861289 3.668658 4.057514 2.074128 1.076854 10 H 2.192629 3.251132 4.437510 2.627651 2.132753 11 H 2.178611 2.518361 3.487879 3.193912 2.125474 12 H 1.083262 2.132004 2.625413 3.495174 2.519786 13 H 3.486548 2.091520 1.073354 6.574095 5.283622 14 H 2.764197 2.092524 1.074617 5.512415 4.303192 15 H 3.890784 5.225242 6.161195 1.074585 2.092547 16 H 4.459430 5.679777 6.292629 1.073373 2.091380 6 7 8 9 10 6 C 0.000000 7 H 2.177799 0.000000 8 H 2.877129 2.536202 0.000000 9 H 2.196252 3.757014 4.372516 0.000000 10 H 1.083329 2.295228 3.336342 3.068027 0.000000 11 H 1.085174 2.897964 2.588399 2.523684 1.748308 12 H 2.186042 1.743697 3.069749 2.576944 2.911580 13 H 4.464759 4.103312 2.415130 4.954763 5.277057 14 H 3.889143 3.507950 3.042124 3.842709 4.815165 15 H 2.766002 4.062960 5.594479 3.043313 2.439531 16 H 3.487285 4.946017 6.275110 2.418024 3.698618 11 12 13 14 15 11 H 0.000000 12 H 2.897512 0.000000 13 H 4.172250 3.696434 0.000000 14 H 3.967442 2.436152 1.825026 0.000000 15 H 3.507665 3.980210 7.122623 6.177400 0.000000 16 H 4.096910 4.176385 7.257926 6.052556 1.824901 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578910 0.458257 -0.614379 2 6 0 1.903782 0.348920 0.099773 3 6 0 2.698107 -0.699543 0.054528 4 6 0 -2.893645 -0.291673 -0.117503 5 6 0 -1.637515 -0.468951 0.232717 6 6 0 -0.618878 0.634438 0.384174 7 1 0 0.601824 1.308000 -1.288849 8 1 0 2.184471 1.204889 0.690271 9 1 0 -1.269781 -1.462759 0.424377 10 1 0 -1.096707 1.594090 0.228127 11 1 0 -0.235855 0.622724 1.399437 12 1 0 0.420003 -0.424874 -1.221243 13 1 0 3.627550 -0.729132 0.590576 14 1 0 2.452695 -1.571860 -0.523087 15 1 0 -3.293889 0.685311 -0.317603 16 1 0 -3.574877 -1.115068 -0.217871 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1152815 1.4978538 1.4231348 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7834520047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000010 -0.000020 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686907516 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093364 0.000018215 -0.000087540 2 6 -0.000031546 -0.000070784 -0.000006857 3 6 0.000005118 0.000079111 -0.000006838 4 6 0.000017583 -0.000061169 0.000010239 5 6 -0.000019651 0.000101234 -0.000073411 6 6 -0.000138757 -0.000001866 0.000073567 7 1 -0.000017309 -0.000003671 0.000000180 8 1 -0.000020111 -0.000013064 0.000021203 9 1 0.000043339 0.000028291 0.000041964 10 1 0.000033407 0.000001154 0.000012289 11 1 0.000028241 -0.000024655 -0.000015198 12 1 -0.000001695 -0.000004352 0.000035780 13 1 -0.000002258 -0.000048390 0.000005287 14 1 0.000024077 -0.000000044 -0.000011972 15 1 -0.000009143 -0.000003971 -0.000021075 16 1 -0.000004658 0.000003961 0.000022383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138757 RMS 0.000042844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043648 RMS 0.000010708 Search for a saddle point. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00059 0.00094 0.00184 0.00721 0.01270 Eigenvalues --- 0.01526 0.01675 0.01896 0.02219 0.02350 Eigenvalues --- 0.02504 0.03000 0.03417 0.04333 0.04616 Eigenvalues --- 0.05475 0.05955 0.06215 0.07287 0.07660 Eigenvalues --- 0.07747 0.09202 0.10951 0.12193 0.14213 Eigenvalues --- 0.14916 0.15469 0.15872 0.24369 0.25071 Eigenvalues --- 0.29151 0.30725 0.31828 0.32838 0.33711 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40427 0.560271000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 R8 D49 D77 1 0.30550 -0.24281 -0.21829 0.20366 0.19494 D15 D18 D14 D13 D17 1 0.19311 0.18871 0.18721 0.18373 0.18281 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01730 -0.00093 0.00000 -0.00059 2 R2 -0.22441 0.00113 0.00001 0.00094 3 R3 -0.00170 0.00002 0.00002 0.00184 4 R4 -0.03836 -0.00032 0.00002 0.00721 5 R5 -0.02095 -0.00054 -0.00001 0.01270 6 R6 -0.12909 -0.14746 0.00000 0.01526 7 R7 -0.01392 0.00051 0.00001 0.01675 8 R8 -0.06328 -0.21829 0.00001 0.01896 9 R9 -0.00239 0.00005 -0.00002 0.02219 10 R10 -0.00229 -0.00005 0.00001 0.02350 11 R11 0.01968 0.00071 0.00000 0.02504 12 R12 -0.00229 -0.00018 -0.00002 0.03000 13 R13 -0.00239 0.00014 -0.00001 0.03417 14 R14 -0.03355 0.00162 0.00002 0.04333 15 R15 -0.02364 -0.00078 -0.00001 0.04616 16 R16 -0.04774 0.00001 0.00005 0.05475 17 R17 -0.00170 0.00043 0.00002 0.05955 18 R18 -0.25106 -0.24281 -0.00001 0.06215 19 R19 -0.34384 -0.10303 0.00000 0.07287 20 A1 0.06373 -0.00855 -0.00003 0.07660 21 A2 -0.00826 -0.00466 0.00000 0.07747 22 A3 -0.02652 0.00835 -0.00002 0.09202 23 A4 -0.05819 0.00015 -0.00004 0.10951 24 A5 -0.00005 0.00290 0.00000 0.12193 25 A6 0.02755 0.00223 0.00002 0.14213 26 A7 0.04347 0.01244 -0.00001 0.14916 27 A8 0.00388 0.06701 0.00002 0.15469 28 A9 -0.03653 -0.01056 0.00002 0.15872 29 A10 0.03936 -0.06129 -0.00003 0.24369 30 A11 -0.00676 -0.00195 -0.00004 0.25071 31 A12 -0.02806 0.02088 -0.00001 0.29151 32 A13 -0.02456 0.05823 0.00003 0.30725 33 A14 0.01294 -0.00388 0.00000 0.31828 34 A15 -0.02121 0.00324 -0.00001 0.32838 35 A16 -0.02230 -0.04629 0.00000 0.33711 36 A17 -0.00062 -0.02256 0.00000 0.33740 37 A18 0.00836 0.00064 0.00000 0.34986 38 A19 0.02402 -0.05093 0.00000 0.34989 39 A20 -0.00795 0.05679 0.00000 0.35180 40 A21 -0.01876 -0.04616 0.00000 0.35186 41 A22 -0.00035 -0.00187 -0.00004 0.40427 42 A23 -0.01645 0.00185 -0.00001 0.56027 43 A24 0.01681 0.00001 0.000001000.00000 44 A25 0.00554 0.06846 0.000001000.00000 45 A26 0.00149 0.05389 0.000001000.00000 46 A27 -0.01632 -0.06314 0.000001000.00000 47 A28 -0.00434 -0.01656 0.000001000.00000 48 A29 0.01449 0.00611 0.000001000.00000 49 A30 -0.01019 0.01049 0.000001000.00000 50 A31 0.06883 0.00927 0.000001000.00000 51 A32 -0.02209 -0.00174 0.000001000.00000 52 A33 -0.05693 -0.00152 0.000001000.00000 53 A34 -0.03010 -0.00674 0.000001000.00000 54 A35 0.04142 0.00364 0.000001000.00000 55 A36 -0.00323 -0.00329 0.000001000.00000 56 A37 0.04637 -0.01769 0.000001000.00000 57 A38 0.03113 0.06186 0.000001000.00000 58 A39 0.04278 0.05922 0.000001000.00000 59 A40 0.02379 0.05522 0.000001000.00000 60 D1 0.04426 -0.06111 0.000001000.00000 61 D2 0.03048 0.01904 0.000001000.00000 62 D3 0.02829 -0.05398 0.000001000.00000 63 D4 0.00685 -0.06972 0.000001000.00000 64 D5 -0.00694 0.01043 0.000001000.00000 65 D6 -0.00913 -0.06259 0.000001000.00000 66 D7 0.02004 -0.06491 0.000001000.00000 67 D8 0.00626 0.01524 0.000001000.00000 68 D9 0.00406 -0.05778 0.000001000.00000 69 D10 0.11331 0.17243 0.000001000.00000 70 D11 0.12017 0.17591 0.000001000.00000 71 D12 0.17070 0.18181 0.000001000.00000 72 D13 0.12225 0.18373 0.000001000.00000 73 D14 0.12911 0.18721 0.000001000.00000 74 D15 0.17964 0.19311 0.000001000.00000 75 D16 0.12248 0.17934 0.000001000.00000 76 D17 0.12935 0.18281 0.000001000.00000 77 D18 0.17988 0.18871 0.000001000.00000 78 D19 0.11352 0.03087 0.000001000.00000 79 D20 0.05140 0.03411 0.000001000.00000 80 D21 0.10504 0.03111 0.000001000.00000 81 D22 -0.00336 -0.06354 0.000001000.00000 82 D23 0.03012 0.00764 0.000001000.00000 83 D24 -0.01160 0.00753 0.000001000.00000 84 D25 0.01645 -0.01713 0.000001000.00000 85 D26 0.04993 0.05406 0.000001000.00000 86 D27 0.00820 0.05395 0.000001000.00000 87 D28 0.01305 -0.07099 0.000001000.00000 88 D29 0.04653 0.00019 0.000001000.00000 89 D30 0.00481 0.00008 0.000001000.00000 90 D31 0.15386 0.07801 0.000001000.00000 91 D32 0.18308 0.17380 0.000001000.00000 92 D33 0.16632 0.08250 0.000001000.00000 93 D34 0.13246 -0.01388 0.000001000.00000 94 D35 0.16169 0.08192 0.000001000.00000 95 D36 0.14493 -0.00938 0.000001000.00000 96 D37 0.12894 0.04401 0.000001000.00000 97 D38 0.15816 0.13981 0.000001000.00000 98 D39 0.14140 0.04851 0.000001000.00000 99 D40 0.01959 0.10035 0.000001000.00000 100 D41 0.00408 0.10696 0.000001000.00000 101 D42 0.02544 0.02284 0.000001000.00000 102 D43 0.16297 0.14416 0.000001000.00000 103 D44 0.16063 -0.02863 0.000001000.00000 104 D45 0.12218 0.01740 0.000001000.00000 105 D46 0.17069 0.30550 0.000001000.00000 106 D47 0.16835 0.13271 0.000001000.00000 107 D48 0.12990 0.17874 0.000001000.00000 108 D49 0.16346 0.20366 0.000001000.00000 109 D50 0.16112 0.03087 0.000001000.00000 110 D51 0.12267 0.07690 0.000001000.00000 111 D52 0.02296 0.16840 0.000001000.00000 112 D53 0.00766 0.16510 0.000001000.00000 113 D54 0.01236 0.16012 0.000001000.00000 114 D55 0.00891 0.00486 0.000001000.00000 115 D56 -0.00639 0.00156 0.000001000.00000 116 D57 -0.00169 -0.00342 0.000001000.00000 117 D58 -0.00674 0.00656 0.000001000.00000 118 D59 -0.02204 0.00326 0.000001000.00000 119 D60 -0.01734 -0.00172 0.000001000.00000 120 D61 0.03728 0.03684 0.000001000.00000 121 D62 0.03462 0.03619 0.000001000.00000 122 D63 0.03752 0.03049 0.000001000.00000 123 D64 0.01956 -0.07145 0.000001000.00000 124 D65 0.01690 -0.07210 0.000001000.00000 125 D66 0.01979 -0.07780 0.000001000.00000 126 D67 0.01519 -0.06669 0.000001000.00000 127 D68 0.01254 -0.06734 0.000001000.00000 128 D69 0.01543 -0.07304 0.000001000.00000 129 D70 0.02697 0.00794 0.000001000.00000 130 D71 0.03354 0.04575 0.000001000.00000 131 D72 0.03778 0.04141 0.000001000.00000 132 D73 0.03777 0.03054 0.000001000.00000 133 D74 -0.01377 0.02457 0.000001000.00000 134 D75 -0.04491 0.02580 0.000001000.00000 135 D76 0.14597 0.05582 0.000001000.00000 136 D77 0.16448 0.19494 0.000001000.00000 RFO step: Lambda0=6.700865160D-09 Lambda=-6.50759157D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154990 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85171 -0.00001 0.00000 -0.00010 -0.00010 2.85161 R2 2.96563 0.00004 0.00000 0.00013 0.00013 2.96576 R3 2.05059 0.00000 0.00000 0.00001 0.00001 2.05060 R4 2.04707 -0.00001 0.00000 -0.00004 -0.00004 2.04703 R5 2.48718 -0.00002 0.00000 -0.00005 -0.00006 2.48712 R6 6.87283 0.00000 0.00000 0.00044 0.00044 6.87327 R7 2.03543 0.00002 0.00000 0.00000 0.00000 2.03544 R8 10.59994 0.00001 0.00000 0.00211 0.00211 10.60204 R9 2.02834 0.00000 0.00000 0.00000 0.00000 2.02835 R10 2.03073 0.00000 0.00000 0.00000 0.00000 2.03073 R11 2.48694 -0.00002 0.00000 0.00002 0.00002 2.48696 R12 2.03067 0.00000 0.00000 0.00002 0.00002 2.03069 R13 2.02838 0.00000 0.00000 -0.00001 -0.00001 2.02837 R14 2.85219 -0.00003 0.00000 -0.00011 -0.00011 2.85208 R15 2.03496 0.00001 0.00000 -0.00001 -0.00001 2.03495 R16 2.04720 -0.00001 0.00000 -0.00003 -0.00003 2.04716 R17 2.05068 0.00000 0.00000 -0.00001 -0.00001 2.05067 R18 8.26286 -0.00003 0.00000 -0.00150 -0.00150 8.26136 R19 5.50209 0.00000 0.00000 0.00024 0.00024 5.50233 A1 1.95746 0.00000 0.00000 -0.00026 -0.00026 1.95720 A2 1.90959 0.00001 0.00000 0.00006 0.00006 1.90964 A3 1.91223 0.00001 0.00000 0.00022 0.00022 1.91245 A4 1.90043 -0.00001 0.00000 -0.00018 -0.00018 1.90025 A5 1.91349 -0.00001 0.00000 0.00009 0.00009 1.91358 A6 1.86847 0.00000 0.00000 0.00008 0.00008 1.86855 A7 2.17889 0.00002 0.00000 0.00029 0.00029 2.17919 A8 0.60717 0.00000 0.00000 -0.00006 -0.00006 0.60711 A9 2.01601 -0.00001 0.00000 -0.00029 -0.00029 2.01572 A10 1.99299 0.00002 0.00000 0.00178 0.00178 1.99477 A11 2.08821 -0.00001 0.00000 0.00000 -0.00001 2.08820 A12 1.99590 -0.00001 0.00000 -0.00209 -0.00209 1.99381 A13 0.85197 -0.00001 0.00000 -0.00145 -0.00145 0.85051 A14 2.12632 0.00001 0.00000 0.00002 0.00002 2.12635 A15 2.12621 0.00001 0.00000 0.00005 0.00005 2.12626 A16 2.64781 -0.00001 0.00000 -0.00048 -0.00048 2.64733 A17 1.38460 0.00002 0.00000 0.00142 0.00142 1.38602 A18 2.03065 -0.00002 0.00000 -0.00007 -0.00007 2.03057 A19 0.24777 0.00000 0.00000 0.00214 0.00215 0.24992 A20 2.02988 0.00001 0.00000 -0.00153 -0.00153 2.02834 A21 2.18925 0.00000 0.00000 0.00104 0.00104 2.19029 A22 2.12649 0.00001 0.00000 -0.00013 -0.00013 2.12636 A23 2.12625 0.00000 0.00000 0.00016 0.00015 2.12640 A24 2.03044 -0.00001 0.00000 -0.00002 -0.00002 2.03042 A25 2.66674 0.00001 0.00000 -0.00177 -0.00177 2.66497 A26 0.61308 0.00001 0.00000 -0.00037 -0.00037 0.61270 A27 1.45205 -0.00002 0.00000 0.00123 0.00123 1.45328 A28 2.18023 0.00001 0.00000 -0.00025 -0.00025 2.17998 A29 2.09166 0.00001 0.00000 0.00006 0.00006 2.09172 A30 2.01124 -0.00002 0.00000 0.00019 0.00019 2.01144 A31 1.94893 0.00000 0.00000 0.00020 0.00020 1.94913 A32 1.92244 0.00000 0.00000 -0.00020 -0.00020 1.92224 A33 1.90148 -0.00001 0.00000 -0.00010 -0.00010 1.90138 A34 1.91289 0.00001 0.00000 0.00003 0.00003 1.91292 A35 1.90097 0.00000 0.00000 0.00004 0.00004 1.90101 A36 1.87550 0.00001 0.00000 0.00003 0.00003 1.87552 A37 0.76115 0.00001 0.00000 0.00260 0.00260 0.76375 A38 1.28445 0.00001 0.00000 -0.00072 -0.00072 1.28373 A39 0.68831 0.00000 0.00000 -0.00002 -0.00002 0.68828 A40 0.69543 0.00001 0.00000 -0.00025 -0.00025 0.69519 D1 2.05893 0.00001 0.00000 0.00264 0.00264 2.06157 D2 0.61540 -0.00001 0.00000 -0.00036 -0.00036 0.61504 D3 -1.06970 0.00000 0.00000 0.00297 0.00297 -1.06673 D4 -2.11357 0.00000 0.00000 0.00228 0.00228 -2.11129 D5 2.72608 -0.00001 0.00000 -0.00072 -0.00072 2.72536 D6 1.04098 0.00000 0.00000 0.00262 0.00262 1.04359 D7 -0.07013 0.00002 0.00000 0.00254 0.00254 -0.06759 D8 -1.51367 0.00000 0.00000 -0.00046 -0.00046 -1.51413 D9 3.08442 0.00001 0.00000 0.00287 0.00287 3.08729 D10 -2.11797 0.00000 0.00000 -0.00069 -0.00069 -2.11866 D11 2.03554 -0.00001 0.00000 -0.00073 -0.00072 2.03481 D12 -0.01756 -0.00001 0.00000 -0.00058 -0.00058 -0.01814 D13 2.04926 0.00000 0.00000 -0.00047 -0.00047 2.04879 D14 -0.08042 -0.00001 0.00000 -0.00051 -0.00051 -0.08093 D15 -2.13351 -0.00001 0.00000 -0.00036 -0.00036 -2.13388 D16 0.01038 0.00000 0.00000 -0.00052 -0.00051 0.00986 D17 -2.11930 0.00000 0.00000 -0.00055 -0.00055 -2.11985 D18 2.11079 -0.00001 0.00000 -0.00041 -0.00041 2.11038 D19 2.63905 -0.00001 0.00000 -0.00013 -0.00013 2.63892 D20 0.48387 -0.00001 0.00000 -0.00001 -0.00001 0.48385 D21 -1.57502 0.00000 0.00000 0.00010 0.00010 -1.57492 D22 -0.57368 -0.00002 0.00000 0.00005 0.00005 -0.57363 D23 -3.13077 0.00000 0.00000 0.00042 0.00042 -3.13035 D24 0.01350 -0.00001 0.00000 0.00033 0.00033 0.01383 D25 0.09558 0.00000 0.00000 0.00092 0.00092 0.09650 D26 -2.46151 0.00001 0.00000 0.00129 0.00129 -2.46022 D27 0.68276 0.00001 0.00000 0.00120 0.00120 0.68396 D28 2.55445 -0.00001 0.00000 -0.00030 -0.00030 2.55415 D29 -0.00263 0.00001 0.00000 0.00007 0.00007 -0.00257 D30 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D31 -0.36918 0.00000 0.00000 0.00260 0.00260 -0.36659 D32 -1.30999 -0.00001 0.00000 -0.00076 -0.00076 -1.31075 D33 2.24487 0.00000 0.00000 0.00183 0.00183 2.24670 D34 -2.40799 0.00000 0.00000 0.00454 0.00453 -2.40346 D35 2.93438 -0.00001 0.00000 0.00118 0.00118 2.93556 D36 0.20606 0.00000 0.00000 0.00377 0.00377 0.20983 D37 1.37947 0.00001 0.00000 0.00496 0.00495 1.38442 D38 0.43865 -0.00001 0.00000 0.00160 0.00160 0.44025 D39 -2.28967 0.00001 0.00000 0.00419 0.00419 -2.28547 D40 0.94163 0.00000 0.00000 -0.00017 -0.00017 0.94146 D41 -2.18773 0.00000 0.00000 0.00015 0.00014 -2.18758 D42 0.27008 0.00000 0.00000 0.00035 0.00035 0.27043 D43 -1.76606 0.00000 0.00000 0.00169 0.00170 -1.76437 D44 0.26647 0.00000 0.00000 0.00447 0.00447 0.27095 D45 3.12109 0.00001 0.00000 0.00229 0.00229 3.12337 D46 -0.34285 0.00001 0.00000 -0.00061 -0.00060 -0.34346 D47 1.68969 0.00001 0.00000 0.00217 0.00217 1.69186 D48 -1.73889 0.00001 0.00000 -0.00001 -0.00001 -1.73890 D49 1.87506 0.00001 0.00000 0.00176 0.00176 1.87683 D50 -2.37558 0.00001 0.00000 0.00454 0.00454 -2.37104 D51 0.47903 0.00001 0.00000 0.00236 0.00235 0.48138 D52 0.62408 0.00000 0.00000 -0.00321 -0.00320 0.62088 D53 1.22696 0.00002 0.00000 -0.00201 -0.00201 1.22495 D54 -1.90333 0.00000 0.00000 -0.00216 -0.00215 -1.90549 D55 -0.61270 0.00000 0.00000 -0.00117 -0.00116 -0.61386 D56 -0.00982 0.00002 0.00000 0.00003 0.00003 -0.00979 D57 -3.14011 0.00000 0.00000 -0.00011 -0.00011 -3.14023 D58 2.53011 0.00000 0.00000 -0.00106 -0.00105 2.52905 D59 3.13298 0.00002 0.00000 0.00014 0.00014 3.13312 D60 0.00269 0.00000 0.00000 -0.00001 0.00000 0.00269 D61 0.60696 -0.00001 0.00000 0.00008 0.00008 0.60704 D62 2.74212 -0.00001 0.00000 -0.00001 -0.00001 2.74210 D63 -1.49376 0.00001 0.00000 0.00006 0.00006 -1.49370 D64 -2.06725 -0.00001 0.00000 0.00296 0.00297 -2.06428 D65 0.06791 -0.00001 0.00000 0.00287 0.00287 0.07078 D66 2.11522 0.00001 0.00000 0.00294 0.00295 2.11817 D67 1.06351 0.00001 0.00000 0.00310 0.00310 1.06661 D68 -3.08452 0.00001 0.00000 0.00301 0.00301 -3.08151 D69 -1.03721 0.00002 0.00000 0.00308 0.00308 -1.03413 D70 0.17697 0.00000 0.00000 0.00090 0.00090 0.17787 D71 3.04999 0.00001 0.00000 -0.00042 -0.00042 3.04957 D72 -0.08135 -0.00001 0.00000 -0.00055 -0.00055 -0.08190 D73 0.49011 0.00000 0.00000 -0.00022 -0.00022 0.48989 D74 -1.66077 -0.00001 0.00000 -0.00035 -0.00035 -1.66112 D75 2.55921 -0.00002 0.00000 -0.00044 -0.00044 2.55877 D76 -2.11459 0.00001 0.00000 0.00412 0.00412 -2.11047 D77 -1.53101 -0.00002 0.00000 -0.00065 -0.00065 -1.53166 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.008291 0.001800 NO RMS Displacement 0.001551 0.001200 NO Predicted change in Energy=-3.219773D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531183 0.494316 -0.620686 2 6 0 1.887947 0.473063 0.039494 3 6 0 2.751396 -0.516426 -0.047463 4 6 0 -2.858674 -0.494336 0.005056 5 6 0 -1.580994 -0.587236 0.306509 6 6 0 -0.634678 0.582382 0.426247 7 1 0 0.468384 1.347201 -1.288636 8 1 0 2.131127 1.342247 0.627323 9 1 0 -1.139776 -1.554451 0.478060 10 1 0 -1.182655 1.507929 0.297216 11 1 0 -0.211046 0.591387 1.425266 12 1 0 0.408997 -0.394464 -1.227772 13 1 0 3.701136 -0.484497 0.451599 14 1 0 2.545079 -1.399556 -0.623932 15 1 0 -3.331336 0.454030 -0.173672 16 1 0 -3.486091 -1.361587 -0.074610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509006 0.000000 3 C 2.505899 1.316129 0.000000 4 C 3.586101 4.844323 5.610359 0.000000 5 C 2.547692 3.637180 4.347403 1.316044 0.000000 6 C 1.569412 2.554440 3.591277 2.506568 1.509257 7 H 1.085133 2.131480 3.197774 4.016741 3.238283 8 H 2.199167 1.077107 2.072374 5.353351 4.195911 9 H 2.863004 3.670186 4.061390 2.074171 1.076851 10 H 2.192533 3.250534 4.437745 2.627444 2.132715 11 H 2.178588 2.517963 3.488874 3.194641 2.125447 12 H 1.083242 2.132103 2.625802 3.493926 2.520168 13 H 3.486613 2.091508 1.073354 6.574999 5.285121 14 H 2.764514 2.092525 1.074617 5.515033 4.306978 15 H 3.888508 5.223669 6.160953 1.074593 2.092488 16 H 4.458819 5.679723 6.294543 1.073370 2.091475 6 7 8 9 10 6 C 0.000000 7 H 2.177731 0.000000 8 H 2.875327 2.536856 0.000000 9 H 2.196329 3.758586 4.371721 0.000000 10 H 1.083313 2.294927 3.334303 3.068015 0.000000 11 H 1.085166 2.897955 2.585784 2.522768 1.748305 12 H 2.186153 1.743739 3.069735 2.579560 2.911709 13 H 4.465216 4.102953 2.415119 4.957815 5.276838 14 H 3.891247 3.507017 3.042117 3.849225 4.816429 15 H 2.765564 4.059405 5.591872 3.043302 2.439112 16 H 3.487181 4.944619 6.273481 2.418230 3.698404 11 12 13 14 15 11 H 0.000000 12 H 2.897408 0.000000 13 H 4.172616 3.696833 0.000000 14 H 3.969797 2.436735 1.824984 0.000000 15 H 3.508801 3.977582 7.122321 6.178249 0.000000 16 H 4.097518 4.175742 7.259643 6.056253 1.824891 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578499 0.456737 -0.614466 2 6 0 1.903402 0.348763 0.099728 3 6 0 2.699441 -0.698342 0.054056 4 6 0 -2.893473 -0.291375 -0.118626 5 6 0 -1.638147 -0.468775 0.234442 6 6 0 -0.619031 0.634318 0.384255 7 1 0 0.601037 1.305609 -1.290056 8 1 0 2.182402 1.204722 0.691041 9 1 0 -1.271697 -1.462298 0.429982 10 1 0 -1.096454 1.593988 0.227195 11 1 0 -0.235634 0.623656 1.399379 12 1 0 0.419524 -0.427243 -1.220038 13 1 0 3.628640 -0.726884 0.590586 14 1 0 2.455779 -1.570634 -0.524335 15 1 0 -3.292281 0.685430 -0.322473 16 1 0 -3.575464 -1.114303 -0.217620 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1236039 1.4973508 1.4230106 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7810554445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000415 0.000006 -0.000050 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4722426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686907956 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060276 0.000015501 -0.000067603 2 6 -0.000037872 -0.000034158 0.000026765 3 6 0.000017551 0.000038979 -0.000017433 4 6 0.000016096 -0.000054527 0.000019540 5 6 -0.000058721 0.000097444 -0.000073150 6 6 -0.000089768 0.000004954 0.000054371 7 1 -0.000008938 -0.000009098 -0.000005930 8 1 0.000002769 -0.000007600 0.000014954 9 1 0.000051397 0.000031970 0.000022914 10 1 0.000020975 0.000005617 0.000016133 11 1 0.000016424 -0.000021502 -0.000008289 12 1 0.000004148 -0.000015098 0.000031724 13 1 0.000002707 -0.000034538 -0.000005290 14 1 0.000012481 -0.000003631 -0.000006057 15 1 -0.000014876 -0.000010203 -0.000017515 16 1 0.000005351 -0.000004108 0.000014869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097444 RMS 0.000034349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030212 RMS 0.000009102 Search for a saddle point. Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00055 0.00089 0.00138 0.00643 0.01261 Eigenvalues --- 0.01526 0.01678 0.01896 0.02215 0.02350 Eigenvalues --- 0.02507 0.02990 0.03405 0.04330 0.04607 Eigenvalues --- 0.05430 0.05946 0.06217 0.07296 0.07658 Eigenvalues --- 0.07755 0.09201 0.10949 0.12187 0.14203 Eigenvalues --- 0.14913 0.15463 0.15868 0.24361 0.25057 Eigenvalues --- 0.29150 0.30724 0.31829 0.32837 0.33711 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40403 0.560301000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 R8 D49 D77 1 0.30344 -0.22830 -0.22681 0.20287 0.20232 D15 D18 D14 D17 D12 1 0.19853 0.19506 0.19268 0.18920 0.18552 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01738 -0.00072 0.00000 -0.00055 2 R2 -0.22410 -0.00058 0.00000 0.00089 3 R3 -0.00170 0.00009 0.00002 0.00138 4 R4 -0.03837 -0.00007 0.00001 0.00643 5 R5 -0.02083 -0.00036 0.00000 0.01261 6 R6 -0.12919 -0.14502 0.00000 0.01526 7 R7 -0.01385 0.00057 0.00001 0.01678 8 R8 -0.06374 -0.22681 0.00000 0.01896 9 R9 -0.00239 0.00009 -0.00002 0.02215 10 R10 -0.00229 -0.00006 0.00001 0.02350 11 R11 0.01961 0.00091 0.00000 0.02507 12 R12 -0.00229 -0.00030 -0.00001 0.02990 13 R13 -0.00239 0.00022 -0.00002 0.03405 14 R14 -0.03359 0.00278 0.00002 0.04330 15 R15 -0.02358 -0.00094 -0.00002 0.04607 16 R16 -0.04776 0.00042 0.00004 0.05430 17 R17 -0.00170 0.00030 0.00001 0.05946 18 R18 -0.25126 -0.22830 0.00000 0.06217 19 R19 -0.34365 -0.10709 0.00000 0.07296 20 A1 0.06360 -0.00712 0.00002 0.07658 21 A2 -0.00824 -0.00659 0.00000 0.07755 22 A3 -0.02645 0.00908 -0.00001 0.09201 23 A4 -0.05816 -0.00018 -0.00004 0.10949 24 A5 -0.00007 0.00396 -0.00003 0.12187 25 A6 0.02760 0.00112 0.00001 0.14203 26 A7 0.04338 0.01242 -0.00001 0.14913 27 A8 0.00395 0.06605 0.00003 0.15463 28 A9 -0.03636 -0.01011 0.00002 0.15868 29 A10 0.03923 -0.06346 -0.00001 0.24361 30 A11 -0.00684 -0.00239 -0.00003 0.25057 31 A12 -0.02792 0.02377 -0.00001 0.29150 32 A13 -0.02434 0.05966 0.00003 0.30724 33 A14 0.01269 -0.00560 0.00000 0.31829 34 A15 -0.02105 0.00361 -0.00001 0.32837 35 A16 -0.02238 -0.04224 0.00000 0.33711 36 A17 -0.00064 -0.02549 0.00000 0.33740 37 A18 0.00845 0.00199 0.00000 0.34986 38 A19 0.02382 -0.04151 0.00000 0.34989 39 A20 -0.00788 0.05329 0.00000 0.35180 40 A21 -0.01891 -0.04555 0.00000 0.35186 41 A22 -0.00035 -0.00208 -0.00003 0.40403 42 A23 -0.01647 0.00171 0.00001 0.56030 43 A24 0.01684 0.00037 0.000001000.00000 44 A25 0.00577 0.05877 0.000001000.00000 45 A26 0.00153 0.05368 0.000001000.00000 46 A27 -0.01633 -0.05825 0.000001000.00000 47 A28 -0.00422 -0.01925 0.000001000.00000 48 A29 0.01431 0.00569 0.000001000.00000 49 A30 -0.01013 0.01353 0.000001000.00000 50 A31 0.06878 0.00952 0.000001000.00000 51 A32 -0.02213 -0.00245 0.000001000.00000 52 A33 -0.05694 0.00078 0.000001000.00000 53 A34 -0.03006 -0.00968 0.000001000.00000 54 A35 0.04145 0.00553 0.000001000.00000 55 A36 -0.00322 -0.00405 0.000001000.00000 56 A37 0.04634 -0.01889 0.000001000.00000 57 A38 0.03129 0.05845 0.000001000.00000 58 A39 0.04282 0.06166 0.000001000.00000 59 A40 0.02382 0.05627 0.000001000.00000 60 D1 0.04423 -0.06545 0.000001000.00000 61 D2 0.03047 0.01993 0.000001000.00000 62 D3 0.02821 -0.05763 0.000001000.00000 63 D4 0.00677 -0.07485 0.000001000.00000 64 D5 -0.00700 0.01053 0.000001000.00000 65 D6 -0.00925 -0.06703 0.000001000.00000 66 D7 0.02005 -0.07207 0.000001000.00000 67 D8 0.00629 0.01331 0.000001000.00000 68 D9 0.00403 -0.06426 0.000001000.00000 69 D10 0.11331 0.17210 0.000001000.00000 70 D11 0.12020 0.17966 0.000001000.00000 71 D12 0.17071 0.18552 0.000001000.00000 72 D13 0.12230 0.18512 0.000001000.00000 73 D14 0.12919 0.19268 0.000001000.00000 74 D15 0.17970 0.19853 0.000001000.00000 75 D16 0.12248 0.18164 0.000001000.00000 76 D17 0.12937 0.18920 0.000001000.00000 77 D18 0.17988 0.19506 0.000001000.00000 78 D19 0.11341 0.03592 0.000001000.00000 79 D20 0.05141 0.03619 0.000001000.00000 80 D21 0.10500 0.03363 0.000001000.00000 81 D22 -0.00348 -0.05784 0.000001000.00000 82 D23 0.03001 0.00733 0.000001000.00000 83 D24 -0.01164 0.00774 0.000001000.00000 84 D25 0.01642 -0.01363 0.000001000.00000 85 D26 0.04992 0.05153 0.000001000.00000 86 D27 0.00827 0.05195 0.000001000.00000 87 D28 0.01297 -0.06600 0.000001000.00000 88 D29 0.04646 -0.00084 0.000001000.00000 89 D30 0.00481 -0.00042 0.000001000.00000 90 D31 0.15387 0.09860 0.000001000.00000 91 D32 0.18306 0.17447 0.000001000.00000 92 D33 0.16628 0.08935 0.000001000.00000 93 D34 0.13243 0.00326 0.000001000.00000 94 D35 0.16162 0.07913 0.000001000.00000 95 D36 0.14484 -0.00599 0.000001000.00000 96 D37 0.12908 0.06083 0.000001000.00000 97 D38 0.15828 0.13669 0.000001000.00000 98 D39 0.14149 0.05157 0.000001000.00000 99 D40 0.01965 0.10063 0.000001000.00000 100 D41 0.00409 0.10788 0.000001000.00000 101 D42 0.02530 0.02350 0.000001000.00000 102 D43 0.16306 0.14774 0.000001000.00000 103 D44 0.16052 -0.02294 0.000001000.00000 104 D45 0.12222 0.01231 0.000001000.00000 105 D46 0.17088 0.30344 0.000001000.00000 106 D47 0.16834 0.13277 0.000001000.00000 107 D48 0.13003 0.16802 0.000001000.00000 108 D49 0.16357 0.20287 0.000001000.00000 109 D50 0.16103 0.03219 0.000001000.00000 110 D51 0.12273 0.06744 0.000001000.00000 111 D52 0.02303 0.15456 0.000001000.00000 112 D53 0.00792 0.16009 0.000001000.00000 113 D54 0.01245 0.16322 0.000001000.00000 114 D55 0.00890 -0.01145 0.000001000.00000 115 D56 -0.00621 -0.00593 0.000001000.00000 116 D57 -0.00168 -0.00280 0.000001000.00000 117 D58 -0.00689 -0.00946 0.000001000.00000 118 D59 -0.02201 -0.00393 0.000001000.00000 119 D60 -0.01748 -0.00080 0.000001000.00000 120 D61 0.03736 0.03639 0.000001000.00000 121 D62 0.03465 0.03295 0.000001000.00000 122 D63 0.03760 0.02576 0.000001000.00000 123 D64 0.01944 -0.05622 0.000001000.00000 124 D65 0.01673 -0.05965 0.000001000.00000 125 D66 0.01968 -0.06685 0.000001000.00000 126 D67 0.01523 -0.05925 0.000001000.00000 127 D68 0.01252 -0.06269 0.000001000.00000 128 D69 0.01547 -0.06988 0.000001000.00000 129 D70 0.02691 0.00804 0.000001000.00000 130 D71 0.03361 0.03424 0.000001000.00000 131 D72 0.03771 0.03727 0.000001000.00000 132 D73 0.03777 0.03135 0.000001000.00000 133 D74 -0.01371 0.02753 0.000001000.00000 134 D75 -0.04491 0.02855 0.000001000.00000 135 D76 0.14591 0.06039 0.000001000.00000 136 D77 0.16449 0.20232 0.000001000.00000 RFO step: Lambda0=8.601459286D-09 Lambda=-3.42235245D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090903 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85161 0.00000 0.00000 -0.00005 -0.00005 2.85155 R2 2.96576 0.00003 0.00000 0.00008 0.00008 2.96584 R3 2.05060 0.00000 0.00000 0.00000 0.00000 2.05061 R4 2.04703 -0.00001 0.00000 -0.00002 -0.00002 2.04701 R5 2.48712 0.00000 0.00000 0.00000 0.00000 2.48712 R6 6.87327 0.00001 0.00000 -0.00062 -0.00062 6.87265 R7 2.03544 0.00002 0.00000 0.00001 0.00001 2.03545 R8 10.60204 0.00001 0.00000 0.00142 0.00142 10.60346 R9 2.02835 0.00000 0.00000 0.00000 0.00000 2.02834 R10 2.03073 0.00000 0.00000 0.00001 0.00001 2.03074 R11 2.48696 -0.00003 0.00000 -0.00002 -0.00002 2.48694 R12 2.03069 0.00000 0.00000 0.00000 0.00000 2.03069 R13 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R14 2.85208 -0.00001 0.00000 -0.00006 -0.00006 2.85202 R15 2.03495 0.00000 0.00000 -0.00001 -0.00001 2.03494 R16 2.04716 -0.00001 0.00000 -0.00002 -0.00002 2.04714 R17 2.05067 0.00000 0.00000 0.00001 0.00001 2.05067 R18 8.26136 -0.00002 0.00000 -0.00384 -0.00384 8.25751 R19 5.50233 0.00001 0.00000 -0.00029 -0.00029 5.50204 A1 1.95720 0.00000 0.00000 -0.00019 -0.00020 1.95701 A2 1.90964 0.00000 0.00000 0.00004 0.00004 1.90968 A3 1.91245 0.00000 0.00000 0.00011 0.00011 1.91256 A4 1.90025 0.00000 0.00000 -0.00006 -0.00006 1.90019 A5 1.91358 -0.00001 0.00000 0.00005 0.00005 1.91363 A6 1.86855 0.00000 0.00000 0.00006 0.00006 1.86862 A7 2.17919 0.00001 0.00000 0.00020 0.00020 2.17939 A8 0.60711 0.00000 0.00000 0.00039 0.00039 0.60750 A9 2.01572 0.00000 0.00000 -0.00019 -0.00019 2.01553 A10 1.99477 0.00001 0.00000 0.00120 0.00120 1.99598 A11 2.08820 -0.00001 0.00000 -0.00001 -0.00001 2.08819 A12 1.99381 0.00000 0.00000 -0.00163 -0.00163 1.99218 A13 0.85051 -0.00001 0.00000 -0.00089 -0.00089 0.84962 A14 2.12635 0.00001 0.00000 0.00007 0.00007 2.12642 A15 2.12626 0.00000 0.00000 0.00003 0.00003 2.12629 A16 2.64733 0.00000 0.00000 -0.00092 -0.00092 2.64641 A17 1.38602 0.00001 0.00000 0.00119 0.00119 1.38721 A18 2.03057 -0.00001 0.00000 -0.00010 -0.00010 2.03047 A19 0.24992 -0.00001 0.00000 0.00032 0.00032 0.25024 A20 2.02834 0.00002 0.00000 -0.00036 -0.00036 2.02798 A21 2.19029 -0.00001 0.00000 0.00030 0.00030 2.19060 A22 2.12636 0.00001 0.00000 -0.00006 -0.00006 2.12631 A23 2.12640 -0.00001 0.00000 0.00006 0.00006 2.12646 A24 2.03042 -0.00001 0.00000 0.00000 0.00000 2.03042 A25 2.66497 0.00001 0.00000 0.00010 0.00010 2.66507 A26 0.61270 0.00000 0.00000 0.00011 0.00011 0.61281 A27 1.45328 -0.00002 0.00000 -0.00006 -0.00006 1.45322 A28 2.17998 0.00001 0.00000 -0.00014 -0.00014 2.17985 A29 2.09172 0.00001 0.00000 0.00014 0.00014 2.09185 A30 2.01144 -0.00002 0.00000 0.00000 0.00000 2.01144 A31 1.94913 0.00000 0.00000 0.00021 0.00021 1.94934 A32 1.92224 0.00000 0.00000 -0.00006 -0.00006 1.92218 A33 1.90138 -0.00001 0.00000 -0.00013 -0.00013 1.90125 A34 1.91292 0.00000 0.00000 0.00007 0.00007 1.91299 A35 1.90101 0.00000 0.00000 -0.00007 -0.00007 1.90094 A36 1.87552 0.00001 0.00000 -0.00003 -0.00003 1.87549 A37 0.76375 0.00000 0.00000 0.00182 0.00182 0.76557 A38 1.28373 0.00002 0.00000 0.00025 0.00025 1.28398 A39 0.68828 0.00000 0.00000 0.00023 0.00023 0.68851 A40 0.69519 0.00001 0.00000 0.00014 0.00014 0.69532 D1 2.06157 0.00001 0.00000 0.00229 0.00229 2.06386 D2 0.61504 0.00000 0.00000 -0.00011 -0.00011 0.61493 D3 -1.06673 0.00000 0.00000 0.00240 0.00240 -1.06433 D4 -2.11129 0.00001 0.00000 0.00211 0.00211 -2.10918 D5 2.72536 -0.00001 0.00000 -0.00028 -0.00028 2.72508 D6 1.04359 0.00000 0.00000 0.00222 0.00222 1.04582 D7 -0.06759 0.00002 0.00000 0.00228 0.00228 -0.06531 D8 -1.51413 0.00000 0.00000 -0.00012 -0.00012 -1.51425 D9 3.08729 0.00001 0.00000 0.00239 0.00239 3.08968 D10 -2.11866 0.00000 0.00000 0.00070 0.00070 -2.11796 D11 2.03481 -0.00001 0.00000 0.00050 0.00050 2.03532 D12 -0.01814 -0.00001 0.00000 0.00065 0.00065 -0.01748 D13 2.04879 0.00000 0.00000 0.00081 0.00081 2.04960 D14 -0.08093 -0.00001 0.00000 0.00062 0.00062 -0.08031 D15 -2.13388 -0.00001 0.00000 0.00077 0.00077 -2.13311 D16 0.00986 0.00000 0.00000 0.00074 0.00074 0.01060 D17 -2.11985 -0.00001 0.00000 0.00055 0.00055 -2.11931 D18 2.11038 -0.00001 0.00000 0.00070 0.00070 2.11108 D19 2.63892 -0.00001 0.00000 -0.00001 -0.00001 2.63891 D20 0.48385 -0.00001 0.00000 0.00012 0.00012 0.48398 D21 -1.57492 0.00000 0.00000 0.00013 0.00013 -1.57479 D22 -0.57363 -0.00001 0.00000 -0.00090 -0.00090 -0.57453 D23 -3.13035 -0.00001 0.00000 0.00021 0.00021 -3.13015 D24 0.01383 -0.00001 0.00000 0.00014 0.00014 0.01396 D25 0.09650 0.00000 0.00000 0.00021 0.00021 0.09671 D26 -2.46022 0.00000 0.00000 0.00132 0.00132 -2.45890 D27 0.68396 0.00000 0.00000 0.00125 0.00125 0.68521 D28 2.55415 0.00000 0.00000 -0.00101 -0.00101 2.55314 D29 -0.00257 0.00000 0.00000 0.00009 0.00009 -0.00248 D30 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D31 -0.36659 0.00000 0.00000 0.00020 0.00020 -0.36638 D32 -1.31075 -0.00001 0.00000 0.00067 0.00067 -1.31008 D33 2.24670 0.00000 0.00000 0.00081 0.00081 2.24751 D34 -2.40346 0.00000 0.00000 0.00160 0.00160 -2.40186 D35 2.93556 -0.00001 0.00000 0.00207 0.00207 2.93763 D36 0.20983 0.00000 0.00000 0.00221 0.00221 0.21204 D37 1.38442 0.00000 0.00000 0.00219 0.00219 1.38661 D38 0.44025 0.00000 0.00000 0.00266 0.00266 0.44291 D39 -2.28547 0.00001 0.00000 0.00280 0.00280 -2.28268 D40 0.94146 0.00000 0.00000 0.00036 0.00036 0.94182 D41 -2.18758 0.00000 0.00000 0.00046 0.00046 -2.18713 D42 0.27043 0.00000 0.00000 0.00027 0.00027 0.27070 D43 -1.76437 0.00001 0.00000 0.00165 0.00165 -1.76272 D44 0.27095 0.00001 0.00000 0.00242 0.00242 0.27337 D45 3.12337 0.00001 0.00000 0.00219 0.00219 3.12557 D46 -0.34346 0.00001 0.00000 0.00109 0.00109 -0.34237 D47 1.69186 0.00001 0.00000 0.00187 0.00187 1.69373 D48 -1.73890 0.00001 0.00000 0.00164 0.00164 -1.73727 D49 1.87683 0.00001 0.00000 0.00236 0.00236 1.87919 D50 -2.37104 0.00000 0.00000 0.00314 0.00314 -2.36790 D51 0.48138 0.00001 0.00000 0.00291 0.00291 0.48429 D52 0.62088 0.00001 0.00000 -0.00013 -0.00013 0.62075 D53 1.22495 0.00002 0.00000 -0.00032 -0.00032 1.22463 D54 -1.90549 0.00001 0.00000 -0.00081 -0.00081 -1.90630 D55 -0.61386 0.00000 0.00000 0.00059 0.00059 -0.61327 D56 -0.00979 0.00001 0.00000 0.00040 0.00040 -0.00940 D57 -3.14023 0.00000 0.00000 -0.00009 -0.00009 -3.14032 D58 2.52905 0.00000 0.00000 0.00067 0.00067 2.52972 D59 3.13312 0.00001 0.00000 0.00047 0.00047 3.13360 D60 0.00269 0.00000 0.00000 -0.00002 -0.00002 0.00267 D61 0.60704 -0.00001 0.00000 0.00029 0.00029 0.60733 D62 2.74210 0.00000 0.00000 0.00041 0.00041 2.74251 D63 -1.49370 0.00001 0.00000 0.00037 0.00037 -1.49333 D64 -2.06428 -0.00001 0.00000 -0.00003 -0.00003 -2.06431 D65 0.07078 -0.00001 0.00000 0.00009 0.00009 0.07087 D66 2.11817 0.00000 0.00000 0.00005 0.00005 2.11821 D67 1.06661 0.00000 0.00000 0.00044 0.00044 1.06706 D68 -3.08151 0.00000 0.00000 0.00056 0.00056 -3.08095 D69 -1.03413 0.00001 0.00000 0.00052 0.00052 -1.03361 D70 0.17787 0.00000 0.00000 0.00064 0.00064 0.17850 D71 3.04957 0.00001 0.00000 0.00096 0.00096 3.05053 D72 -0.08190 0.00000 0.00000 0.00052 0.00051 -0.08139 D73 0.48989 0.00000 0.00000 0.00004 0.00004 0.48993 D74 -1.66112 0.00000 0.00000 -0.00023 -0.00023 -1.66135 D75 2.55877 -0.00001 0.00000 -0.00016 -0.00016 2.55861 D76 -2.11047 0.00001 0.00000 0.00259 0.00259 -2.10788 D77 -1.53166 -0.00002 0.00000 0.00056 0.00056 -1.53110 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004819 0.001800 NO RMS Displacement 0.000909 0.001200 YES Predicted change in Energy=-1.667639D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531264 0.493992 -0.620749 2 6 0 1.887671 0.472399 0.040087 3 6 0 2.752012 -0.516198 -0.048168 4 6 0 -2.858802 -0.494261 0.005172 5 6 0 -1.581185 -0.587108 0.306868 6 6 0 -0.634909 0.582576 0.425854 7 1 0 0.468958 1.346897 -1.288723 8 1 0 2.129727 1.340656 0.629757 9 1 0 -1.140092 -1.554154 0.479640 10 1 0 -1.182816 1.508059 0.296165 11 1 0 -0.211409 0.592234 1.424928 12 1 0 0.408991 -0.394781 -1.227810 13 1 0 3.701360 -0.484530 0.451655 14 1 0 2.546875 -1.398403 -0.626482 15 1 0 -3.331182 0.454041 -0.174639 16 1 0 -3.486463 -1.361418 -0.073556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508978 0.000000 3 C 2.506004 1.316130 0.000000 4 C 3.586219 4.844034 5.611110 0.000000 5 C 2.547880 3.636852 4.348296 1.316034 0.000000 6 C 1.569454 2.554284 3.592107 2.506442 1.509223 7 H 1.085135 2.131485 3.197254 4.017215 3.238730 8 H 2.199020 1.077113 2.072372 5.351864 4.194210 9 H 2.863422 3.669806 4.062562 2.074237 1.076844 10 H 2.192517 3.250548 4.438361 2.627335 2.132729 11 H 2.178534 2.517594 3.490057 3.194506 2.125369 12 H 1.083231 2.132149 2.626032 3.494083 2.520522 13 H 3.486698 2.091546 1.073353 6.575345 5.285524 14 H 2.764756 2.092549 1.074622 5.517046 4.309318 15 H 3.888328 5.223301 6.161380 1.074594 2.092446 16 H 4.459158 5.679535 6.295523 1.073368 2.091498 6 7 8 9 10 6 C 0.000000 7 H 2.177725 0.000000 8 H 2.873930 2.537470 0.000000 9 H 2.196296 3.759288 4.369688 0.000000 10 H 1.083300 2.294820 3.333504 3.068002 0.000000 11 H 1.085170 2.897640 2.583283 2.522499 1.748277 12 H 2.186220 1.743774 3.069728 2.580541 2.911554 13 H 4.465715 4.102616 2.415171 4.958279 5.277287 14 H 3.892998 3.506133 3.042136 3.852465 4.817612 15 H 2.765321 4.059488 5.590587 3.043322 2.438870 16 H 3.487102 4.945398 6.271957 2.418394 3.698294 11 12 13 14 15 11 H 0.000000 12 H 2.897605 0.000000 13 H 4.173301 3.697073 0.000000 14 H 3.972284 2.437088 1.824932 0.000000 15 H 3.508660 3.977256 7.122486 6.179584 0.000000 16 H 4.097340 4.176273 7.260136 6.058734 1.824890 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578574 0.456310 -0.614616 2 6 0 1.903026 0.348415 0.100365 3 6 0 2.700191 -0.697797 0.053838 4 6 0 -2.893540 -0.291623 -0.118646 5 6 0 -1.638292 -0.468703 0.234823 6 6 0 -0.619321 0.634618 0.383602 7 1 0 0.601565 1.304947 -1.290489 8 1 0 2.180621 1.203772 0.693220 9 1 0 -1.271905 -1.461930 0.431935 10 1 0 -1.096749 1.594105 0.225531 11 1 0 -0.236095 0.624996 1.398806 12 1 0 0.419663 -0.427875 -1.219888 13 1 0 3.628910 -0.726281 0.591199 14 1 0 2.457989 -1.569483 -0.526088 15 1 0 -3.292124 0.684976 -0.323919 16 1 0 -3.575703 -1.114543 -0.216499 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1266792 1.4970805 1.4228636 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7782587347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 0.000025 -0.000046 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722454. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686908207 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030851 0.000009771 -0.000047149 2 6 -0.000016346 -0.000027841 0.000042659 3 6 0.000005454 0.000020366 -0.000025312 4 6 0.000001925 -0.000063513 0.000014436 5 6 -0.000053912 0.000110694 -0.000046319 6 6 -0.000045782 0.000008945 0.000038030 7 1 -0.000001912 -0.000007491 -0.000006939 8 1 0.000015129 -0.000007306 0.000008930 9 1 0.000046285 0.000024345 0.000009904 10 1 0.000008732 0.000006462 0.000012294 11 1 0.000007475 -0.000017121 -0.000003259 12 1 0.000004850 -0.000017408 0.000022773 13 1 0.000004882 -0.000018401 -0.000009569 14 1 0.000002028 -0.000002163 -0.000000590 15 1 -0.000019054 -0.000011879 -0.000013963 16 1 0.000009393 -0.000007459 0.000004075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110694 RMS 0.000028318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023129 RMS 0.000008007 Search for a saddle point. Step number 48 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00060 0.00084 0.00117 0.00593 0.01258 Eigenvalues --- 0.01527 0.01675 0.01897 0.02204 0.02346 Eigenvalues --- 0.02508 0.02986 0.03376 0.04324 0.04590 Eigenvalues --- 0.05407 0.05941 0.06217 0.07301 0.07657 Eigenvalues --- 0.07757 0.09203 0.10942 0.12179 0.14201 Eigenvalues --- 0.14912 0.15456 0.15866 0.24358 0.25051 Eigenvalues --- 0.29148 0.30724 0.31828 0.32834 0.33711 Eigenvalues --- 0.33740 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40379 0.560341000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 D49 R8 D77 1 0.30600 -0.24959 0.21950 -0.20541 0.19773 D15 D18 D14 D17 D13 1 0.19480 0.19127 0.18862 0.18509 0.18315 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01740 -0.00078 0.00000 -0.00060 2 R2 -0.22385 -0.00016 0.00000 0.00084 3 R3 -0.00170 0.00014 0.00001 0.00117 4 R4 -0.03834 -0.00015 0.00001 0.00593 5 R5 -0.02073 -0.00084 0.00001 0.01258 6 R6 -0.12928 -0.14297 0.00000 0.01527 7 R7 -0.01380 0.00051 0.00001 0.01675 8 R8 -0.06415 -0.20541 0.00000 0.01897 9 R9 -0.00239 0.00006 -0.00002 0.02204 10 R10 -0.00229 -0.00001 0.00001 0.02346 11 R11 0.01956 0.00101 0.00000 0.02508 12 R12 -0.00229 -0.00028 -0.00001 0.02986 13 R13 -0.00239 0.00024 -0.00003 0.03376 14 R14 -0.03360 0.00252 0.00002 0.04324 15 R15 -0.02353 -0.00089 -0.00003 0.04590 16 R16 -0.04773 0.00031 0.00002 0.05407 17 R17 -0.00170 0.00034 0.00001 0.05941 18 R18 -0.25137 -0.24959 0.00001 0.06217 19 R19 -0.34350 -0.10473 0.00000 0.07301 20 A1 0.06354 -0.00682 0.00001 0.07657 21 A2 -0.00821 -0.00633 0.00000 0.07757 22 A3 -0.02643 0.00873 0.00000 0.09203 23 A4 -0.05816 -0.00042 -0.00003 0.10942 24 A5 -0.00009 0.00374 -0.00004 0.12179 25 A6 0.02761 0.00138 0.00000 0.14201 26 A7 0.04326 0.01219 -0.00001 0.14912 27 A8 0.00401 0.06538 0.00004 0.15456 28 A9 -0.03624 -0.00956 0.00002 0.15866 29 A10 0.03911 -0.05117 0.00000 0.24358 30 A11 -0.00684 -0.00270 -0.00001 0.25051 31 A12 -0.02783 0.01209 -0.00001 0.29148 32 A13 -0.02421 0.05071 0.00002 0.30724 33 A14 0.01256 -0.00480 0.00000 0.31828 34 A15 -0.02097 0.00346 -0.00001 0.32834 35 A16 -0.02241 -0.04446 0.00000 0.33711 36 A17 -0.00066 -0.01713 0.00000 0.33740 37 A18 0.00849 0.00135 0.00000 0.34986 38 A19 0.02382 -0.03669 0.00000 0.34989 39 A20 -0.00790 0.05009 0.00000 0.35180 40 A21 -0.01892 -0.04355 0.00000 0.35186 41 A22 -0.00035 -0.00188 -0.00003 0.40379 42 A23 -0.01648 0.00158 -0.00001 0.56034 43 A24 0.01685 0.00030 0.000001000.00000 44 A25 0.00577 0.05833 0.000001000.00000 45 A26 0.00162 0.05311 0.000001000.00000 46 A27 -0.01630 -0.05848 0.000001000.00000 47 A28 -0.00425 -0.01820 0.000001000.00000 48 A29 0.01425 0.00661 0.000001000.00000 49 A30 -0.01004 0.01159 0.000001000.00000 50 A31 0.06872 0.00973 0.000001000.00000 51 A32 -0.02213 -0.00235 0.000001000.00000 52 A33 -0.05694 0.00007 0.000001000.00000 53 A34 -0.03003 -0.00820 0.000001000.00000 54 A35 0.04145 0.00438 0.000001000.00000 55 A36 -0.00318 -0.00401 0.000001000.00000 56 A37 0.04635 -0.00559 0.000001000.00000 57 A38 0.03137 0.06032 0.000001000.00000 58 A39 0.04286 0.06032 0.000001000.00000 59 A40 0.02389 0.05520 0.000001000.00000 60 D1 0.04416 -0.04206 0.000001000.00000 61 D2 0.03038 0.01952 0.000001000.00000 62 D3 0.02812 -0.03646 0.000001000.00000 63 D4 0.00670 -0.05139 0.000001000.00000 64 D5 -0.00708 0.01019 0.000001000.00000 65 D6 -0.00934 -0.04579 0.000001000.00000 66 D7 0.02003 -0.04835 0.000001000.00000 67 D8 0.00625 0.01323 0.000001000.00000 68 D9 0.00398 -0.04275 0.000001000.00000 69 D10 0.11341 0.17049 0.000001000.00000 70 D11 0.12030 0.17595 0.000001000.00000 71 D12 0.17074 0.18213 0.000001000.00000 72 D13 0.12237 0.18315 0.000001000.00000 73 D14 0.12926 0.18862 0.000001000.00000 74 D15 0.17971 0.19480 0.000001000.00000 75 D16 0.12255 0.17963 0.000001000.00000 76 D17 0.12944 0.18509 0.000001000.00000 77 D18 0.17989 0.19127 0.000001000.00000 78 D19 0.11329 0.03495 0.000001000.00000 79 D20 0.05135 0.03522 0.000001000.00000 80 D21 0.10494 0.03293 0.000001000.00000 81 D22 -0.00357 -0.06133 0.000001000.00000 82 D23 0.02994 0.00563 0.000001000.00000 83 D24 -0.01168 0.00594 0.000001000.00000 84 D25 0.01642 -0.01103 0.000001000.00000 85 D26 0.04993 0.05594 0.000001000.00000 86 D27 0.00832 0.05625 0.000001000.00000 87 D28 0.01291 -0.06719 0.000001000.00000 88 D29 0.04642 -0.00023 0.000001000.00000 89 D30 0.00481 0.00008 0.000001000.00000 90 D31 0.15397 0.10026 0.000001000.00000 91 D32 0.18299 0.17269 0.000001000.00000 92 D33 0.16627 0.09233 0.000001000.00000 93 D34 0.13253 0.02204 0.000001000.00000 94 D35 0.16155 0.09447 0.000001000.00000 95 D36 0.14482 0.01412 0.000001000.00000 96 D37 0.12929 0.07920 0.000001000.00000 97 D38 0.15831 0.15163 0.000001000.00000 98 D39 0.14158 0.07127 0.000001000.00000 99 D40 0.01970 0.09917 0.000001000.00000 100 D41 0.00412 0.10433 0.000001000.00000 101 D42 0.02522 0.02503 0.000001000.00000 102 D43 0.16305 0.16383 0.000001000.00000 103 D44 0.16050 0.00074 0.000001000.00000 104 D45 0.12220 0.03059 0.000001000.00000 105 D46 0.17093 0.30600 0.000001000.00000 106 D47 0.16838 0.14291 0.000001000.00000 107 D48 0.13008 0.17277 0.000001000.00000 108 D49 0.16359 0.21950 0.000001000.00000 109 D50 0.16105 0.05641 0.000001000.00000 110 D51 0.12274 0.08627 0.000001000.00000 111 D52 0.02291 0.15008 0.000001000.00000 112 D53 0.00795 0.15722 0.000001000.00000 113 D54 0.01244 0.15748 0.000001000.00000 114 D55 0.00878 -0.01008 0.000001000.00000 115 D56 -0.00618 -0.00293 0.000001000.00000 116 D57 -0.00169 -0.00268 0.000001000.00000 117 D58 -0.00703 -0.00841 0.000001000.00000 118 D59 -0.02199 -0.00126 0.000001000.00000 119 D60 -0.01750 -0.00101 0.000001000.00000 120 D61 0.03729 0.03588 0.000001000.00000 121 D62 0.03457 0.03373 0.000001000.00000 122 D63 0.03757 0.02676 0.000001000.00000 123 D64 0.01943 -0.05463 0.000001000.00000 124 D65 0.01670 -0.05677 0.000001000.00000 125 D66 0.01971 -0.06374 0.000001000.00000 126 D67 0.01525 -0.05489 0.000001000.00000 127 D68 0.01253 -0.05703 0.000001000.00000 128 D69 0.01554 -0.06400 0.000001000.00000 129 D70 0.02689 0.01241 0.000001000.00000 130 D71 0.03355 0.03882 0.000001000.00000 131 D72 0.03760 0.03923 0.000001000.00000 132 D73 0.03773 0.03062 0.000001000.00000 133 D74 -0.01369 0.02548 0.000001000.00000 134 D75 -0.04492 0.02704 0.000001000.00000 135 D76 0.14588 0.07828 0.000001000.00000 136 D77 0.16446 0.19773 0.000001000.00000 RFO step: Lambda0=3.292976035D-08 Lambda=-2.66625086D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126840 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85155 0.00000 0.00000 -0.00002 -0.00002 2.85153 R2 2.96584 0.00002 0.00000 0.00009 0.00009 2.96592 R3 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R4 2.04701 0.00000 0.00000 -0.00002 -0.00001 2.04700 R5 2.48712 -0.00002 0.00000 -0.00002 -0.00002 2.48710 R6 6.87265 0.00001 0.00000 0.00128 0.00128 6.87394 R7 2.03545 0.00001 0.00000 -0.00001 -0.00001 2.03544 R8 10.60346 0.00001 0.00000 0.00408 0.00408 10.60755 R9 2.02834 0.00000 0.00000 0.00000 0.00000 2.02834 R10 2.03074 0.00000 0.00000 0.00001 0.00001 2.03075 R11 2.48694 -0.00001 0.00000 -0.00002 -0.00002 2.48693 R12 2.03069 0.00000 0.00000 0.00001 0.00001 2.03069 R13 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R14 2.85202 -0.00001 0.00000 -0.00008 -0.00008 2.85194 R15 2.03494 0.00000 0.00000 0.00001 0.00001 2.03495 R16 2.04714 0.00000 0.00000 -0.00003 -0.00003 2.04712 R17 2.05067 0.00000 0.00000 0.00000 0.00000 2.05068 R18 8.25751 -0.00001 0.00000 -0.00062 -0.00062 8.25689 R19 5.50204 0.00001 0.00000 0.00112 0.00112 5.50316 A1 1.95701 0.00000 0.00000 0.00003 0.00003 1.95703 A2 1.90968 0.00000 0.00000 0.00012 0.00012 1.90980 A3 1.91256 0.00000 0.00000 -0.00009 -0.00009 1.91247 A4 1.90019 0.00000 0.00000 -0.00003 -0.00003 1.90016 A5 1.91363 -0.00001 0.00000 -0.00006 -0.00006 1.91357 A6 1.86862 0.00000 0.00000 0.00004 0.00004 1.86865 A7 2.17939 0.00000 0.00000 -0.00007 -0.00006 2.17932 A8 0.60750 0.00000 0.00000 -0.00055 -0.00055 0.60695 A9 2.01553 0.00001 0.00000 0.00006 0.00006 2.01559 A10 1.99598 0.00001 0.00000 0.00183 0.00184 1.99781 A11 2.08819 -0.00001 0.00000 0.00001 0.00001 2.08820 A12 1.99218 0.00001 0.00000 -0.00151 -0.00151 1.99067 A13 0.84962 0.00000 0.00000 -0.00146 -0.00146 0.84816 A14 2.12642 0.00000 0.00000 0.00015 0.00015 2.12657 A15 2.12629 0.00000 0.00000 -0.00004 -0.00004 2.12626 A16 2.64641 0.00000 0.00000 -0.00001 -0.00001 2.64640 A17 1.38721 0.00000 0.00000 0.00117 0.00117 1.38838 A18 2.03047 -0.00001 0.00000 -0.00012 -0.00012 2.03036 A19 0.25024 -0.00001 0.00000 0.00076 0.00076 0.25100 A20 2.02798 0.00002 0.00000 -0.00080 -0.00080 2.02718 A21 2.19060 -0.00002 0.00000 0.00065 0.00065 2.19124 A22 2.12631 0.00002 0.00000 0.00001 0.00001 2.12631 A23 2.12646 -0.00001 0.00000 0.00000 0.00000 2.12646 A24 2.03042 -0.00001 0.00000 -0.00001 -0.00001 2.03041 A25 2.66507 0.00001 0.00000 -0.00047 -0.00047 2.66460 A26 0.61281 0.00000 0.00000 -0.00049 -0.00049 0.61232 A27 1.45322 -0.00002 0.00000 0.00045 0.00045 1.45367 A28 2.17985 0.00001 0.00000 0.00025 0.00025 2.18009 A29 2.09185 0.00001 0.00000 0.00006 0.00006 2.09191 A30 2.01144 -0.00002 0.00000 -0.00031 -0.00031 2.01114 A31 1.94934 0.00000 0.00000 -0.00004 -0.00004 1.94930 A32 1.92218 0.00000 0.00000 0.00002 0.00002 1.92220 A33 1.90125 -0.00001 0.00000 -0.00012 -0.00012 1.90113 A34 1.91299 0.00000 0.00000 0.00026 0.00026 1.91325 A35 1.90094 0.00000 0.00000 -0.00017 -0.00017 1.90077 A36 1.87549 0.00000 0.00000 0.00005 0.00005 1.87554 A37 0.76557 -0.00001 0.00000 0.00162 0.00162 0.76719 A38 1.28398 0.00002 0.00000 -0.00029 -0.00029 1.28369 A39 0.68851 0.00000 0.00000 -0.00063 -0.00063 0.68788 A40 0.69532 0.00000 0.00000 -0.00057 -0.00057 0.69476 D1 2.06386 0.00001 0.00000 0.00298 0.00298 2.06684 D2 0.61493 0.00000 0.00000 -0.00023 -0.00023 0.61469 D3 -1.06433 0.00000 0.00000 0.00272 0.00272 -1.06161 D4 -2.10918 0.00001 0.00000 0.00304 0.00304 -2.10614 D5 2.72508 0.00000 0.00000 -0.00017 -0.00017 2.72490 D6 1.04582 0.00000 0.00000 0.00278 0.00278 1.04860 D7 -0.06531 0.00001 0.00000 0.00310 0.00310 -0.06222 D8 -1.51425 0.00000 0.00000 -0.00011 -0.00012 -1.51436 D9 3.08968 0.00000 0.00000 0.00284 0.00284 3.09252 D10 -2.11796 0.00000 0.00000 -0.00152 -0.00152 -2.11948 D11 2.03532 -0.00001 0.00000 -0.00183 -0.00183 2.03349 D12 -0.01748 -0.00001 0.00000 -0.00183 -0.00183 -0.01932 D13 2.04960 0.00000 0.00000 -0.00166 -0.00166 2.04794 D14 -0.08031 -0.00001 0.00000 -0.00197 -0.00197 -0.08228 D15 -2.13311 -0.00001 0.00000 -0.00197 -0.00197 -2.13508 D16 0.01060 0.00000 0.00000 -0.00166 -0.00166 0.00895 D17 -2.11931 -0.00001 0.00000 -0.00197 -0.00197 -2.12127 D18 2.11108 -0.00001 0.00000 -0.00197 -0.00197 2.10911 D19 2.63891 -0.00001 0.00000 -0.00046 -0.00046 2.63845 D20 0.48398 -0.00001 0.00000 -0.00039 -0.00039 0.48358 D21 -1.57479 0.00000 0.00000 -0.00035 -0.00035 -1.57513 D22 -0.57453 0.00000 0.00000 0.00001 0.00002 -0.57452 D23 -3.13015 -0.00001 0.00000 -0.00017 -0.00017 -3.13032 D24 0.01396 -0.00001 0.00000 -0.00020 -0.00020 0.01376 D25 0.09671 0.00000 0.00000 0.00036 0.00036 0.09707 D26 -2.45890 -0.00001 0.00000 0.00017 0.00017 -2.45873 D27 0.68521 -0.00001 0.00000 0.00014 0.00014 0.68535 D28 2.55314 0.00000 0.00000 0.00028 0.00028 2.55342 D29 -0.00248 0.00000 0.00000 0.00009 0.00009 -0.00238 D30 -3.14155 0.00000 0.00000 0.00006 0.00006 -3.14149 D31 -0.36638 0.00000 0.00000 -0.00082 -0.00082 -0.36720 D32 -1.31008 -0.00001 0.00000 -0.00157 -0.00157 -1.31165 D33 2.24751 0.00000 0.00000 -0.00041 -0.00041 2.24710 D34 -2.40186 0.00000 0.00000 0.00172 0.00172 -2.40014 D35 2.93763 0.00000 0.00000 0.00097 0.00097 2.93860 D36 0.21204 0.00000 0.00000 0.00212 0.00212 0.21416 D37 1.38661 0.00000 0.00000 0.00127 0.00127 1.38788 D38 0.44291 0.00000 0.00000 0.00052 0.00052 0.44343 D39 -2.28268 0.00001 0.00000 0.00168 0.00168 -2.28100 D40 0.94182 0.00000 0.00000 -0.00094 -0.00094 0.94087 D41 -2.18713 0.00000 0.00000 -0.00118 -0.00118 -2.18831 D42 0.27070 0.00000 0.00000 -0.00003 -0.00003 0.27067 D43 -1.76272 0.00001 0.00000 0.00033 0.00033 -1.76239 D44 0.27337 0.00001 0.00000 0.00258 0.00258 0.27596 D45 3.12557 0.00001 0.00000 0.00188 0.00188 3.12745 D46 -0.34237 0.00001 0.00000 -0.00222 -0.00222 -0.34458 D47 1.69373 0.00000 0.00000 0.00003 0.00003 1.69376 D48 -1.73727 0.00000 0.00000 -0.00067 -0.00067 -1.73794 D49 1.87919 0.00001 0.00000 0.00005 0.00005 1.87924 D50 -2.36790 0.00000 0.00000 0.00230 0.00230 -2.36560 D51 0.48429 0.00000 0.00000 0.00160 0.00160 0.48589 D52 0.62075 0.00001 0.00000 -0.00166 -0.00166 0.61909 D53 1.22463 0.00002 0.00000 -0.00165 -0.00165 1.22298 D54 -1.90630 0.00001 0.00000 -0.00209 -0.00209 -1.90838 D55 -0.61327 0.00000 0.00000 0.00044 0.00044 -0.61283 D56 -0.00940 0.00001 0.00000 0.00045 0.00045 -0.00895 D57 -3.14032 0.00000 0.00000 0.00001 0.00001 -3.14031 D58 2.52972 -0.00001 0.00000 0.00043 0.00043 2.53015 D59 3.13360 0.00000 0.00000 0.00044 0.00044 3.13403 D60 0.00267 0.00000 0.00000 0.00000 0.00000 0.00267 D61 0.60733 0.00000 0.00000 -0.00030 -0.00030 0.60703 D62 2.74251 0.00000 0.00000 -0.00012 -0.00012 2.74239 D63 -1.49333 0.00000 0.00000 -0.00001 -0.00001 -1.49334 D64 -2.06431 -0.00001 0.00000 0.00053 0.00053 -2.06378 D65 0.07087 -0.00001 0.00000 0.00071 0.00071 0.07158 D66 2.11821 0.00000 0.00000 0.00081 0.00081 2.11903 D67 1.06706 0.00000 0.00000 0.00095 0.00095 1.06801 D68 -3.08095 0.00000 0.00000 0.00113 0.00113 -3.07982 D69 -1.03361 0.00001 0.00000 0.00124 0.00124 -1.03237 D70 0.17850 0.00000 0.00000 0.00041 0.00041 0.17892 D71 3.05053 0.00001 0.00000 0.00034 0.00034 3.05087 D72 -0.08139 0.00000 0.00000 -0.00006 -0.00006 -0.08145 D73 0.48993 0.00000 0.00000 -0.00033 -0.00033 0.48960 D74 -1.66135 0.00000 0.00000 -0.00047 -0.00047 -1.66182 D75 2.55861 0.00000 0.00000 -0.00044 -0.00044 2.55817 D76 -2.10788 0.00001 0.00000 0.00141 0.00141 -2.10647 D77 -1.53110 -0.00001 0.00000 -0.00213 -0.00213 -1.53323 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005006 0.001800 NO RMS Displacement 0.001269 0.001200 NO Predicted change in Energy=-1.170636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531233 0.492614 -0.620276 2 6 0 1.887624 0.472124 0.040607 3 6 0 2.753435 -0.515036 -0.049128 4 6 0 -2.859537 -0.493390 0.004673 5 6 0 -1.582142 -0.586805 0.307098 6 6 0 -0.635044 0.582145 0.426200 7 1 0 0.468639 1.344653 -1.289328 8 1 0 2.128455 1.339947 0.631410 9 1 0 -1.141701 -1.553966 0.480916 10 1 0 -1.182033 1.508170 0.296620 11 1 0 -0.211564 0.591195 1.425290 12 1 0 0.409229 -0.396982 -1.226171 13 1 0 3.702817 -0.482796 0.450588 14 1 0 2.549524 -1.396729 -0.628663 15 1 0 -3.331221 0.455064 -0.176182 16 1 0 -3.487716 -1.360206 -0.073654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508967 0.000000 3 C 2.505943 1.316118 0.000000 4 C 3.586096 4.844486 5.613272 0.000000 5 C 2.547847 3.637530 4.350780 1.316026 0.000000 6 C 1.569500 2.554337 3.593262 2.506557 1.509181 7 H 1.085136 2.131561 3.196378 4.016167 3.238026 8 H 2.199048 1.077110 2.072365 5.351074 4.193577 9 H 2.863533 3.670929 4.066006 2.074268 1.076848 10 H 2.192563 3.249881 4.438560 2.627830 2.132866 11 H 2.178487 2.517561 3.491258 3.194720 2.125211 12 H 1.083224 2.132070 2.625770 3.494153 2.520418 13 H 3.486706 2.091622 1.073351 6.577495 5.287930 14 H 2.764631 2.092522 1.074627 5.520423 4.313037 15 H 3.888082 5.223373 6.162814 1.074597 2.092445 16 H 4.459113 5.680208 6.298165 1.073365 2.091490 6 7 8 9 10 6 C 0.000000 7 H 2.177744 0.000000 8 H 2.872856 2.538553 0.000000 9 H 2.196057 3.758850 4.369360 0.000000 10 H 1.083287 2.294927 3.331624 3.067942 0.000000 11 H 1.085172 2.898194 2.581969 2.521649 1.748299 12 H 2.186212 1.743792 3.069734 2.580337 2.912149 13 H 4.466736 4.102046 2.415306 4.961621 5.277254 14 H 3.894887 3.504530 3.042118 3.857594 4.818621 15 H 2.765572 4.058251 5.589570 3.043350 2.439586 16 H 3.487165 4.944377 6.271309 2.418445 3.698763 11 12 13 14 15 11 H 0.000000 12 H 2.896916 0.000000 13 H 4.174432 3.696837 0.000000 14 H 3.974188 2.436672 1.824868 0.000000 15 H 3.509345 3.977364 7.123911 6.181993 0.000000 16 H 4.097312 4.176395 7.262812 6.062807 1.824885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578447 0.454035 -0.614824 2 6 0 1.902949 0.348478 0.100391 3 6 0 2.701853 -0.696401 0.054048 4 6 0 -2.894108 -0.291235 -0.118817 5 6 0 -1.639139 -0.468183 0.235677 6 6 0 -0.619526 0.634688 0.382951 7 1 0 0.601059 1.300786 -1.293073 8 1 0 2.179143 1.204433 0.693032 9 1 0 -1.273348 -1.461126 0.435334 10 1 0 -1.096107 1.594361 0.223545 11 1 0 -0.236387 0.626052 1.398199 12 1 0 0.419812 -0.431916 -1.217566 13 1 0 3.630639 -0.723397 0.591365 14 1 0 2.461065 -1.568585 -0.525727 15 1 0 -3.292047 0.685098 -0.326607 16 1 0 -3.576688 -1.113996 -0.215054 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1425008 1.4961361 1.4223083 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7692467363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000715 0.000011 -0.000045 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4722454. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686908371 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003283 0.000003756 -0.000020150 2 6 -0.000004448 -0.000002502 0.000032318 3 6 0.000011935 -0.000014634 -0.000026992 4 6 0.000001457 -0.000046693 0.000004098 5 6 -0.000051024 0.000092835 -0.000009076 6 6 0.000000001 0.000004080 0.000015871 7 1 0.000002758 -0.000005258 -0.000006586 8 1 0.000015153 -0.000001286 0.000005494 9 1 0.000027241 0.000012570 -0.000003775 10 1 -0.000001280 0.000007994 0.000009623 11 1 -0.000000315 -0.000009352 0.000001894 12 1 0.000007721 -0.000016917 0.000010139 13 1 0.000003054 -0.000000576 -0.000005100 14 1 -0.000002908 -0.000002445 0.000003080 15 1 -0.000019013 -0.000011427 -0.000003593 16 1 0.000012950 -0.000010144 -0.000007246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092835 RMS 0.000019999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022869 RMS 0.000006031 Search for a saddle point. Step number 49 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00040 0.00073 0.00115 0.00574 0.01241 Eigenvalues --- 0.01528 0.01657 0.01897 0.02172 0.02334 Eigenvalues --- 0.02510 0.02982 0.03297 0.04314 0.04552 Eigenvalues --- 0.05399 0.05938 0.06217 0.07310 0.07656 Eigenvalues --- 0.07763 0.09205 0.10940 0.12144 0.14201 Eigenvalues --- 0.14913 0.15441 0.15863 0.24356 0.25050 Eigenvalues --- 0.29151 0.30725 0.31830 0.32834 0.33711 Eigenvalues --- 0.33741 0.34986 0.34989 0.35180 0.35186 Eigenvalues --- 0.40353 0.560401000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 R8 D49 D77 1 0.29312 -0.24114 -0.21433 0.20845 0.20462 D15 D18 D14 D17 D12 1 0.20331 0.19909 0.19514 0.19092 0.18779 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01747 -0.00143 0.00000 -0.00040 2 R2 -0.22379 -0.00168 0.00000 0.00073 3 R3 -0.00170 0.00022 0.00000 0.00115 4 R4 -0.03842 -0.00022 0.00000 0.00574 5 R5 -0.02062 -0.00089 0.00001 0.01241 6 R6 -0.12927 -0.14415 -0.00001 0.01528 7 R7 -0.01377 0.00049 -0.00001 0.01657 8 R8 -0.06419 -0.21433 0.00000 0.01897 9 R9 -0.00239 0.00012 -0.00001 0.02172 10 R10 -0.00229 -0.00015 -0.00001 0.02334 11 R11 0.01958 0.00132 -0.00001 0.02510 12 R12 -0.00229 -0.00024 0.00000 0.02982 13 R13 -0.00239 0.00019 0.00003 0.03297 14 R14 -0.03366 0.00269 0.00001 0.04314 15 R15 -0.02350 -0.00113 -0.00002 0.04552 16 R16 -0.04783 0.00043 0.00001 0.05399 17 R17 -0.00170 0.00025 0.00000 0.05938 18 R18 -0.25140 -0.24114 0.00001 0.06217 19 R19 -0.34349 -0.10857 0.00000 0.07310 20 A1 0.06349 -0.01056 0.00001 0.07656 21 A2 -0.00826 -0.00639 0.00000 0.07763 22 A3 -0.02641 0.01118 0.00001 0.09205 23 A4 -0.05815 -0.00097 -0.00001 0.10940 24 A5 -0.00007 0.00597 -0.00003 0.12144 25 A6 0.02767 0.00118 -0.00001 0.14201 26 A7 0.04324 0.01467 -0.00001 0.14913 27 A8 0.00400 0.06834 0.00003 0.15441 28 A9 -0.03615 -0.01317 0.00001 0.15863 29 A10 0.03908 -0.05185 0.00000 0.24356 30 A11 -0.00691 -0.00167 0.00000 0.25050 31 A12 -0.02775 0.00469 0.00000 0.29151 32 A13 -0.02414 0.04928 0.00001 0.30725 33 A14 0.01244 -0.00573 0.00000 0.31830 34 A15 -0.02091 0.00372 -0.00001 0.32834 35 A16 -0.02244 -0.05277 0.00000 0.33711 36 A17 -0.00066 -0.01235 0.00000 0.33741 37 A18 0.00855 0.00201 0.00000 0.34986 38 A19 0.02368 -0.02801 0.00000 0.34989 39 A20 -0.00786 0.03948 0.00000 0.35180 40 A21 -0.01896 -0.03460 0.00000 0.35186 41 A22 -0.00034 -0.00396 -0.00001 0.40353 42 A23 -0.01649 0.00330 0.00000 0.56040 43 A24 0.01685 0.00066 0.000001000.00000 44 A25 0.00589 0.04538 0.000001000.00000 45 A26 0.00156 0.05030 0.000001000.00000 46 A27 -0.01631 -0.04584 0.000001000.00000 47 A28 -0.00412 -0.02460 0.000001000.00000 48 A29 0.01415 0.00527 0.000001000.00000 49 A30 -0.01007 0.01931 0.000001000.00000 50 A31 0.06873 0.01411 0.000001000.00000 51 A32 -0.02221 -0.00416 0.000001000.00000 52 A33 -0.05690 0.00099 0.000001000.00000 53 A34 -0.03000 -0.01174 0.000001000.00000 54 A35 0.04151 0.00552 0.000001000.00000 55 A36 -0.00324 -0.00524 0.000001000.00000 56 A37 0.04631 0.00385 0.000001000.00000 57 A38 0.03145 0.04986 0.000001000.00000 58 A39 0.04286 0.06348 0.000001000.00000 59 A40 0.02379 0.05515 0.000001000.00000 60 D1 0.04421 -0.04840 0.000001000.00000 61 D2 0.03047 0.01598 0.000001000.00000 62 D3 0.02812 -0.03312 0.000001000.00000 63 D4 0.00669 -0.06091 0.000001000.00000 64 D5 -0.00704 0.00348 0.000001000.00000 65 D6 -0.00939 -0.04562 0.000001000.00000 66 D7 0.02007 -0.05673 0.000001000.00000 67 D8 0.00633 0.00766 0.000001000.00000 68 D9 0.00399 -0.04144 0.000001000.00000 69 D10 0.11329 0.17137 0.000001000.00000 70 D11 0.12018 0.17961 0.000001000.00000 71 D12 0.17072 0.18779 0.000001000.00000 72 D13 0.12236 0.18689 0.000001000.00000 73 D14 0.12925 0.19514 0.000001000.00000 74 D15 0.17979 0.20331 0.000001000.00000 75 D16 0.12245 0.18267 0.000001000.00000 76 D17 0.12934 0.19092 0.000001000.00000 77 D18 0.17987 0.19909 0.000001000.00000 78 D19 0.11339 0.03620 0.000001000.00000 79 D20 0.05148 0.03805 0.000001000.00000 80 D21 0.10502 0.03533 0.000001000.00000 81 D22 -0.00362 -0.06146 0.000001000.00000 82 D23 0.02989 0.01608 0.000001000.00000 83 D24 -0.01170 0.01510 0.000001000.00000 84 D25 0.01640 -0.00809 0.000001000.00000 85 D26 0.04991 0.06945 0.000001000.00000 86 D27 0.00832 0.06847 0.000001000.00000 87 D28 0.01290 -0.07741 0.000001000.00000 88 D29 0.04642 0.00013 0.000001000.00000 89 D30 0.00482 -0.00085 0.000001000.00000 90 D31 0.15395 0.10847 0.000001000.00000 91 D32 0.18304 0.17419 0.000001000.00000 92 D33 0.16625 0.10160 0.000001000.00000 93 D34 0.13245 0.02517 0.000001000.00000 94 D35 0.16154 0.09089 0.000001000.00000 95 D36 0.14475 0.01830 0.000001000.00000 96 D37 0.12930 0.09146 0.000001000.00000 97 D38 0.15839 0.15718 0.000001000.00000 98 D39 0.14160 0.08460 0.000001000.00000 99 D40 0.01972 0.10107 0.000001000.00000 100 D41 0.00412 0.11536 0.000001000.00000 101 D42 0.02517 0.02553 0.000001000.00000 102 D43 0.16309 0.14576 0.000001000.00000 103 D44 0.16044 0.00587 0.000001000.00000 104 D45 0.12222 0.03008 0.000001000.00000 105 D46 0.17102 0.29312 0.000001000.00000 106 D47 0.16836 0.15323 0.000001000.00000 107 D48 0.13015 0.17744 0.000001000.00000 108 D49 0.16362 0.20845 0.000001000.00000 109 D50 0.16097 0.06856 0.000001000.00000 110 D51 0.12276 0.09277 0.000001000.00000 111 D52 0.02299 0.12837 0.000001000.00000 112 D53 0.00802 0.13312 0.000001000.00000 113 D54 0.01247 0.13501 0.000001000.00000 114 D55 0.00884 -0.01004 0.000001000.00000 115 D56 -0.00613 -0.00529 0.000001000.00000 116 D57 -0.00168 -0.00340 0.000001000.00000 117 D58 -0.00705 -0.00585 0.000001000.00000 118 D59 -0.02202 -0.00109 0.000001000.00000 119 D60 -0.01757 0.00079 0.000001000.00000 120 D61 0.03743 0.04022 0.000001000.00000 121 D62 0.03465 0.03627 0.000001000.00000 122 D63 0.03765 0.02646 0.000001000.00000 123 D64 0.01946 -0.03741 0.000001000.00000 124 D65 0.01667 -0.04137 0.000001000.00000 125 D66 0.01968 -0.05118 0.000001000.00000 126 D67 0.01531 -0.03928 0.000001000.00000 127 D68 0.01253 -0.04324 0.000001000.00000 128 D69 0.01553 -0.05305 0.000001000.00000 129 D70 0.02686 0.01544 0.000001000.00000 130 D71 0.03361 0.03562 0.000001000.00000 131 D72 0.03763 0.03757 0.000001000.00000 132 D73 0.03778 0.03060 0.000001000.00000 133 D74 -0.01361 0.02354 0.000001000.00000 134 D75 -0.04490 0.02639 0.000001000.00000 135 D76 0.14583 0.09229 0.000001000.00000 136 D77 0.16452 0.20462 0.000001000.00000 RFO step: Lambda0=2.568256655D-08 Lambda=-1.14169907D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060220 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85153 0.00001 0.00000 0.00000 0.00000 2.85153 R2 2.96592 0.00000 0.00000 0.00003 0.00003 2.96595 R3 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R4 2.04700 0.00000 0.00000 0.00000 0.00000 2.04699 R5 2.48710 0.00000 0.00000 0.00000 0.00000 2.48711 R6 6.87394 0.00001 0.00000 -0.00087 -0.00087 6.87307 R7 2.03544 0.00001 0.00000 0.00001 0.00001 2.03545 R8 10.60755 0.00001 0.00000 -0.00082 -0.00082 10.60672 R9 2.02834 0.00000 0.00000 0.00000 0.00000 2.02834 R10 2.03075 0.00000 0.00000 0.00001 0.00001 2.03076 R11 2.48693 -0.00001 0.00000 0.00000 0.00000 2.48693 R12 2.03069 0.00000 0.00000 0.00000 0.00000 2.03069 R13 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R14 2.85194 0.00000 0.00000 0.00000 0.00000 2.85194 R15 2.03495 0.00000 0.00000 -0.00001 -0.00001 2.03494 R16 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R17 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 R18 8.25689 0.00000 0.00000 -0.00257 -0.00257 8.25432 R19 5.50316 0.00001 0.00000 -0.00058 -0.00058 5.50258 A1 1.95703 0.00000 0.00000 0.00000 0.00000 1.95703 A2 1.90980 0.00000 0.00000 -0.00002 -0.00002 1.90978 A3 1.91247 0.00000 0.00000 0.00002 0.00002 1.91249 A4 1.90016 0.00000 0.00000 -0.00001 -0.00001 1.90015 A5 1.91357 0.00000 0.00000 0.00001 0.00001 1.91358 A6 1.86865 0.00000 0.00000 0.00001 0.00001 1.86866 A7 2.17932 0.00000 0.00000 0.00004 0.00004 2.17936 A8 0.60695 0.00000 0.00000 0.00038 0.00038 0.60733 A9 2.01559 0.00001 0.00000 -0.00002 -0.00002 2.01558 A10 1.99781 0.00000 0.00000 0.00018 0.00018 1.99800 A11 2.08820 -0.00001 0.00000 -0.00002 -0.00002 2.08818 A12 1.99067 0.00001 0.00000 -0.00040 -0.00040 1.99027 A13 0.84816 0.00000 0.00000 0.00000 0.00000 0.84816 A14 2.12657 0.00000 0.00000 0.00002 0.00002 2.12659 A15 2.12626 0.00000 0.00000 0.00001 0.00001 2.12626 A16 2.64640 0.00000 0.00000 -0.00022 -0.00022 2.64619 A17 1.38838 0.00000 0.00000 0.00011 0.00011 1.38849 A18 2.03036 0.00000 0.00000 -0.00003 -0.00003 2.03033 A19 0.25100 0.00000 0.00000 0.00041 0.00041 0.25141 A20 2.02718 0.00002 0.00000 0.00013 0.00013 2.02731 A21 2.19124 -0.00002 0.00000 -0.00027 -0.00027 2.19097 A22 2.12631 0.00002 0.00000 0.00000 0.00000 2.12632 A23 2.12646 -0.00001 0.00000 -0.00001 -0.00001 2.12645 A24 2.03041 0.00000 0.00000 0.00001 0.00001 2.03042 A25 2.66460 0.00001 0.00000 0.00006 0.00006 2.66466 A26 0.61232 0.00000 0.00000 0.00036 0.00036 0.61268 A27 1.45367 -0.00002 0.00000 -0.00032 -0.00032 1.45335 A28 2.18009 0.00001 0.00000 -0.00004 -0.00004 2.18006 A29 2.09191 0.00001 0.00000 0.00007 0.00007 2.09198 A30 2.01114 -0.00002 0.00000 -0.00004 -0.00004 2.01110 A31 1.94930 0.00000 0.00000 0.00002 0.00002 1.94932 A32 1.92220 0.00000 0.00000 -0.00001 -0.00001 1.92219 A33 1.90113 0.00000 0.00000 -0.00001 -0.00001 1.90111 A34 1.91325 0.00000 0.00000 0.00003 0.00003 1.91328 A35 1.90077 0.00000 0.00000 0.00000 0.00000 1.90077 A36 1.87554 0.00000 0.00000 -0.00003 -0.00003 1.87551 A37 0.76719 -0.00001 0.00000 0.00063 0.00063 0.76782 A38 1.28369 0.00002 0.00000 0.00050 0.00050 1.28418 A39 0.68788 0.00000 0.00000 0.00034 0.00034 0.68822 A40 0.69476 0.00000 0.00000 0.00032 0.00032 0.69507 D1 2.06684 0.00000 0.00000 0.00078 0.00078 2.06762 D2 0.61469 0.00000 0.00000 0.00016 0.00016 0.61485 D3 -1.06161 0.00000 0.00000 0.00072 0.00072 -1.06089 D4 -2.10614 0.00001 0.00000 0.00075 0.00075 -2.10539 D5 2.72490 0.00000 0.00000 0.00012 0.00012 2.72503 D6 1.04860 0.00000 0.00000 0.00069 0.00069 1.04929 D7 -0.06222 0.00001 0.00000 0.00076 0.00076 -0.06145 D8 -1.51436 0.00000 0.00000 0.00014 0.00014 -1.51422 D9 3.09252 0.00000 0.00000 0.00070 0.00070 3.09322 D10 -2.11948 -0.00001 0.00000 0.00105 0.00105 -2.11843 D11 2.03349 0.00000 0.00000 0.00101 0.00101 2.03450 D12 -0.01932 -0.00001 0.00000 0.00106 0.00106 -0.01825 D13 2.04794 0.00000 0.00000 0.00109 0.00109 2.04903 D14 -0.08228 0.00000 0.00000 0.00105 0.00105 -0.08123 D15 -2.13508 -0.00001 0.00000 0.00110 0.00110 -2.13398 D16 0.00895 -0.00001 0.00000 0.00108 0.00108 0.01002 D17 -2.12127 0.00000 0.00000 0.00103 0.00103 -2.12024 D18 2.10911 -0.00001 0.00000 0.00109 0.00109 2.11020 D19 2.63845 0.00000 0.00000 0.00020 0.00020 2.63865 D20 0.48358 0.00000 0.00000 0.00019 0.00019 0.48377 D21 -1.57513 0.00000 0.00000 0.00020 0.00020 -1.57494 D22 -0.57452 0.00000 0.00000 -0.00033 -0.00033 -0.57484 D23 -3.13032 0.00000 0.00000 -0.00002 -0.00002 -3.13034 D24 0.01376 -0.00001 0.00000 -0.00004 -0.00004 0.01372 D25 0.09707 0.00000 0.00000 0.00023 0.00023 0.09730 D26 -2.45873 -0.00001 0.00000 0.00054 0.00054 -2.45820 D27 0.68535 -0.00001 0.00000 0.00052 0.00052 0.68586 D28 2.55342 0.00000 0.00000 -0.00026 -0.00026 2.55316 D29 -0.00238 0.00000 0.00000 0.00005 0.00005 -0.00234 D30 -3.14149 0.00000 0.00000 0.00003 0.00003 -3.14146 D31 -0.36720 0.00000 0.00000 0.00195 0.00195 -0.36525 D32 -1.31165 -0.00001 0.00000 0.00106 0.00106 -1.31059 D33 2.24710 0.00000 0.00000 0.00127 0.00127 2.24837 D34 -2.40014 0.00000 0.00000 0.00221 0.00221 -2.39793 D35 2.93860 0.00000 0.00000 0.00132 0.00132 2.93992 D36 0.21416 0.00000 0.00000 0.00153 0.00153 0.21569 D37 1.38788 0.00000 0.00000 0.00254 0.00254 1.39042 D38 0.44343 0.00000 0.00000 0.00165 0.00165 0.44509 D39 -2.28100 0.00000 0.00000 0.00186 0.00186 -2.27915 D40 0.94087 0.00000 0.00000 0.00067 0.00067 0.94154 D41 -2.18831 0.00000 0.00000 0.00061 0.00061 -2.18770 D42 0.27067 0.00000 0.00000 0.00034 0.00034 0.27100 D43 -1.76239 0.00001 0.00000 0.00283 0.00283 -1.75955 D44 0.27596 0.00000 0.00000 0.00174 0.00174 0.27769 D45 3.12745 0.00000 0.00000 0.00118 0.00118 3.12863 D46 -0.34458 0.00001 0.00000 0.00314 0.00314 -0.34144 D47 1.69376 0.00000 0.00000 0.00205 0.00205 1.69581 D48 -1.73794 0.00000 0.00000 0.00149 0.00149 -1.73644 D49 1.87924 0.00001 0.00000 0.00305 0.00305 1.88229 D50 -2.36560 0.00000 0.00000 0.00196 0.00196 -2.36364 D51 0.48589 0.00000 0.00000 0.00141 0.00141 0.48729 D52 0.61909 0.00001 0.00000 0.00057 0.00057 0.61966 D53 1.22298 0.00002 0.00000 0.00135 0.00135 1.22433 D54 -1.90838 0.00001 0.00000 0.00140 0.00140 -1.90698 D55 -0.61283 0.00000 0.00000 -0.00083 -0.00083 -0.61366 D56 -0.00895 0.00000 0.00000 -0.00005 -0.00005 -0.00900 D57 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D58 2.53015 -0.00001 0.00000 -0.00079 -0.00079 2.52935 D59 3.13403 0.00000 0.00000 -0.00002 -0.00002 3.13402 D60 0.00267 0.00000 0.00000 0.00004 0.00004 0.00271 D61 0.60703 0.00000 0.00000 0.00018 0.00018 0.60721 D62 2.74239 0.00000 0.00000 0.00020 0.00020 2.74259 D63 -1.49334 0.00000 0.00000 0.00018 0.00018 -1.49316 D64 -2.06378 -0.00001 0.00000 0.00043 0.00043 -2.06335 D65 0.07158 0.00000 0.00000 0.00045 0.00045 0.07203 D66 2.11903 0.00000 0.00000 0.00043 0.00043 2.11946 D67 1.06801 0.00000 0.00000 0.00038 0.00038 1.06839 D68 -3.07982 0.00000 0.00000 0.00040 0.00040 -3.07942 D69 -1.03237 0.00000 0.00000 0.00038 0.00038 -1.03199 D70 0.17892 0.00000 0.00000 0.00035 0.00035 0.17927 D71 3.05087 0.00000 0.00000 0.00005 0.00005 3.05092 D72 -0.08145 0.00000 0.00000 0.00010 0.00010 -0.08135 D73 0.48960 0.00000 0.00000 0.00017 0.00017 0.48977 D74 -1.66182 0.00000 0.00000 0.00014 0.00014 -1.66168 D75 2.55817 0.00000 0.00000 0.00013 0.00013 2.55831 D76 -2.10647 0.00000 0.00000 0.00189 0.00189 -2.10458 D77 -1.53323 0.00000 0.00000 0.00110 0.00110 -1.53213 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002717 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-4.411910D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531205 0.492910 -0.620187 2 6 0 1.887474 0.471734 0.040920 3 6 0 2.753288 -0.515360 -0.049557 4 6 0 -2.859247 -0.493775 0.004532 5 6 0 -1.581963 -0.586648 0.307586 6 6 0 -0.635222 0.582653 0.426124 7 1 0 0.469065 1.345155 -1.289021 8 1 0 2.128252 1.339028 0.632527 9 1 0 -1.141298 -1.553531 0.482354 10 1 0 -1.182451 1.508460 0.295996 11 1 0 -0.211837 0.592390 1.425249 12 1 0 0.408948 -0.396481 -1.226330 13 1 0 3.702586 -0.483612 0.450350 14 1 0 2.549465 -1.396536 -0.629914 15 1 0 -3.331085 0.454421 -0.177261 16 1 0 -3.487181 -1.360808 -0.073366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508966 0.000000 3 C 2.505969 1.316121 0.000000 4 C 3.585942 4.844057 5.612837 0.000000 5 C 2.547878 3.637070 4.350521 1.316025 0.000000 6 C 1.569514 2.554346 3.593592 2.506536 1.509183 7 H 1.085138 2.131547 3.196164 4.016541 3.238477 8 H 2.199038 1.077113 2.072357 5.350579 4.192793 9 H 2.863700 3.670153 4.065529 2.074306 1.076844 10 H 2.192567 3.250277 4.439064 2.627840 2.132890 11 H 2.178489 2.517545 3.492009 3.194835 2.125217 12 H 1.083223 2.132078 2.625806 3.493649 2.520474 13 H 3.486732 2.091638 1.073351 6.576968 5.287481 14 H 2.764684 2.092531 1.074630 5.520115 4.313180 15 H 3.887794 5.223146 6.162497 1.074596 2.092446 16 H 4.459003 5.679630 6.297524 1.073367 2.091484 6 7 8 9 10 6 C 0.000000 7 H 2.177748 0.000000 8 H 2.872542 2.538757 0.000000 9 H 2.196032 3.759444 4.367998 0.000000 10 H 1.083287 2.294875 3.332073 3.067933 0.000000 11 H 1.085173 2.897852 2.581064 2.521493 1.748281 12 H 2.186229 1.743801 3.069747 2.581013 2.911842 13 H 4.467000 4.101885 2.415312 4.960742 5.277855 14 H 3.895464 3.504192 3.042120 3.857916 4.819078 15 H 2.765536 4.058393 5.589512 3.043375 2.439590 16 H 3.487148 4.944891 6.270606 2.418499 3.698772 11 12 13 14 15 11 H 0.000000 12 H 2.897259 0.000000 13 H 4.175035 3.696877 0.000000 14 H 3.975464 2.436727 1.824853 0.000000 15 H 3.509527 3.976484 7.123645 6.181570 0.000000 16 H 4.097403 4.176012 7.261990 6.062353 1.824888 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578444 0.454323 -0.614781 2 6 0 1.902746 0.348216 0.100719 3 6 0 2.701738 -0.696572 0.053758 4 6 0 -2.893815 -0.291774 -0.119060 5 6 0 -1.638950 -0.468076 0.236119 6 6 0 -0.619705 0.635224 0.382759 7 1 0 0.601501 1.301194 -1.292868 8 1 0 2.178754 1.203720 0.694104 9 1 0 -1.272916 -1.460712 0.436831 10 1 0 -1.096557 1.594653 0.222696 11 1 0 -0.236655 0.627386 1.398047 12 1 0 0.419647 -0.431469 -1.217713 13 1 0 3.630378 -0.723961 0.591306 14 1 0 2.461171 -1.568317 -0.526775 15 1 0 -3.291926 0.684265 -0.327891 16 1 0 -3.576141 -1.114805 -0.214812 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1375091 1.4963328 1.4224440 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7704147124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000009 -0.000017 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722454. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686908466 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007781 0.000003565 -0.000015581 2 6 0.000003519 -0.000006431 0.000035114 3 6 0.000006590 -0.000021446 -0.000028262 4 6 0.000000344 -0.000056218 0.000009553 5 6 -0.000038609 0.000103993 -0.000009716 6 6 0.000006322 0.000006898 0.000014586 7 1 0.000005184 -0.000002990 -0.000004817 8 1 0.000013784 -0.000001491 0.000003471 9 1 0.000021568 0.000007506 -0.000005967 10 1 -0.000005654 0.000003760 0.000004980 11 1 -0.000002260 -0.000006834 0.000002714 12 1 0.000005588 -0.000014042 0.000007182 13 1 0.000003021 0.000004155 -0.000005694 14 1 -0.000005441 -0.000000817 0.000005171 15 1 -0.000018877 -0.000010748 -0.000003419 16 1 0.000012704 -0.000008859 -0.000009315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103993 RMS 0.000020923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022746 RMS 0.000005809 Search for a saddle point. Step number 50 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00062 0.00073 0.00114 0.00574 0.01223 Eigenvalues --- 0.01522 0.01638 0.01898 0.02148 0.02327 Eigenvalues --- 0.02510 0.02982 0.03235 0.04306 0.04529 Eigenvalues --- 0.05395 0.05936 0.06214 0.07308 0.07655 Eigenvalues --- 0.07762 0.09206 0.10932 0.12099 0.14197 Eigenvalues --- 0.14910 0.15415 0.15857 0.24356 0.25049 Eigenvalues --- 0.29148 0.30724 0.31829 0.32829 0.33711 Eigenvalues --- 0.33741 0.34985 0.34989 0.35180 0.35186 Eigenvalues --- 0.40346 0.560371000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 D49 R8 D77 1 0.31585 -0.25415 0.23876 -0.19156 0.18996 D15 D43 D18 D14 D17 1 0.18649 0.18646 0.18286 0.18097 0.17734 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01746 -0.00003 0.00001 -0.00062 2 R2 -0.22356 -0.00099 0.00001 0.00073 3 R3 -0.00170 0.00028 0.00000 0.00114 4 R4 -0.03837 -0.00005 0.00000 0.00574 5 R5 -0.02057 -0.00054 0.00001 0.01223 6 R6 -0.12937 -0.13764 -0.00001 0.01522 7 R7 -0.01374 0.00036 -0.00001 0.01638 8 R8 -0.06457 -0.19156 0.00000 0.01898 9 R9 -0.00239 0.00008 -0.00001 0.02148 10 R10 -0.00229 -0.00024 -0.00001 0.02327 11 R11 0.01952 0.00085 0.00000 0.02510 12 R12 -0.00228 -0.00025 0.00000 0.02982 13 R13 -0.00239 0.00017 0.00003 0.03235 14 R14 -0.03366 0.00242 0.00001 0.04306 15 R15 -0.02347 -0.00068 0.00002 0.04529 16 R16 -0.04777 0.00036 0.00001 0.05395 17 R17 -0.00170 0.00041 0.00000 0.05936 18 R18 -0.25152 -0.25415 0.00001 0.06214 19 R19 -0.34334 -0.09981 0.00000 0.07308 20 A1 0.06343 -0.00533 0.00000 0.07655 21 A2 -0.00821 -0.00595 0.00000 0.07762 22 A3 -0.02638 0.00637 0.00001 0.09206 23 A4 -0.05813 0.00036 0.00000 0.10932 24 A5 -0.00009 0.00363 -0.00003 0.12099 25 A6 0.02766 0.00115 -0.00002 0.14197 26 A7 0.04314 0.01023 -0.00001 0.14910 27 A8 0.00408 0.06268 0.00003 0.15415 28 A9 -0.03609 -0.00870 0.00001 0.15857 29 A10 0.03897 -0.04307 0.00000 0.24356 30 A11 -0.00687 -0.00158 0.00000 0.25049 31 A12 -0.02772 0.00455 0.00000 0.29148 32 A13 -0.02402 0.04542 0.00001 0.30724 33 A14 0.01233 -0.00506 0.00000 0.31829 34 A15 -0.02083 0.00291 0.00000 0.32829 35 A16 -0.02250 -0.04281 0.00000 0.33711 36 A17 -0.00068 -0.01445 0.00000 0.33741 37 A18 0.00858 0.00215 0.00000 0.34985 38 A19 0.02369 -0.02801 0.00000 0.34989 39 A20 -0.00787 0.04720 0.00000 0.35180 40 A21 -0.01899 -0.04325 0.00000 0.35186 41 A22 -0.00037 -0.00155 -0.00002 0.40346 42 A23 -0.01648 0.00118 0.00000 0.56037 43 A24 0.01686 0.00036 0.000001000.00000 44 A25 0.00592 0.05444 0.000001000.00000 45 A26 0.00164 0.05196 0.000001000.00000 46 A27 -0.01630 -0.05501 0.000001000.00000 47 A28 -0.00413 -0.01558 0.000001000.00000 48 A29 0.01409 0.00412 0.000001000.00000 49 A30 -0.01000 0.01146 0.000001000.00000 50 A31 0.06867 0.00914 0.000001000.00000 51 A32 -0.02219 -0.00141 0.000001000.00000 52 A33 -0.05692 0.00060 0.000001000.00000 53 A34 -0.02998 -0.00771 0.000001000.00000 54 A35 0.04149 0.00316 0.000001000.00000 55 A36 -0.00319 -0.00417 0.000001000.00000 56 A37 0.04633 0.00420 0.000001000.00000 57 A38 0.03149 0.05904 0.000001000.00000 58 A39 0.04290 0.05718 0.000001000.00000 59 A40 0.02388 0.05290 0.000001000.00000 60 D1 0.04413 -0.02546 0.000001000.00000 61 D2 0.03036 0.01984 0.000001000.00000 62 D3 0.02803 -0.02097 0.000001000.00000 63 D4 0.00663 -0.03258 0.000001000.00000 64 D5 -0.00713 0.01273 0.000001000.00000 65 D6 -0.00947 -0.02809 0.000001000.00000 66 D7 0.02005 -0.03095 0.000001000.00000 67 D8 0.00628 0.01435 0.000001000.00000 68 D9 0.00395 -0.02646 0.000001000.00000 69 D10 0.11341 0.16571 0.000001000.00000 70 D11 0.12030 0.17028 0.000001000.00000 71 D12 0.17076 0.17580 0.000001000.00000 72 D13 0.12244 0.17639 0.000001000.00000 73 D14 0.12933 0.18097 0.000001000.00000 74 D15 0.17979 0.18649 0.000001000.00000 75 D16 0.12254 0.17277 0.000001000.00000 76 D17 0.12943 0.17734 0.000001000.00000 77 D18 0.17989 0.18286 0.000001000.00000 78 D19 0.11323 0.03358 0.000001000.00000 79 D20 0.05139 0.03362 0.000001000.00000 80 D21 0.10493 0.03060 0.000001000.00000 81 D22 -0.00371 -0.05899 0.000001000.00000 82 D23 0.02983 0.00474 0.000001000.00000 83 D24 -0.01172 0.00429 0.000001000.00000 84 D25 0.01638 -0.00709 0.000001000.00000 85 D26 0.04992 0.05664 0.000001000.00000 86 D27 0.00837 0.05619 0.000001000.00000 87 D28 0.01283 -0.06370 0.000001000.00000 88 D29 0.04637 0.00004 0.000001000.00000 89 D30 0.00482 -0.00041 0.000001000.00000 90 D31 0.15407 0.11448 0.000001000.00000 91 D32 0.18295 0.16839 0.000001000.00000 92 D33 0.16623 0.09775 0.000001000.00000 93 D34 0.13260 0.04998 0.000001000.00000 94 D35 0.16148 0.10389 0.000001000.00000 95 D36 0.14477 0.03325 0.000001000.00000 96 D37 0.12950 0.10443 0.000001000.00000 97 D38 0.15837 0.15834 0.000001000.00000 98 D39 0.14166 0.08770 0.000001000.00000 99 D40 0.01977 0.09606 0.000001000.00000 100 D41 0.00416 0.10020 0.000001000.00000 101 D42 0.02511 0.02632 0.000001000.00000 102 D43 0.16305 0.18646 0.000001000.00000 103 D44 0.16044 0.02532 0.000001000.00000 104 D45 0.12222 0.04458 0.000001000.00000 105 D46 0.17103 0.31585 0.000001000.00000 106 D47 0.16842 0.15471 0.000001000.00000 107 D48 0.13019 0.17397 0.000001000.00000 108 D49 0.16363 0.23876 0.000001000.00000 109 D50 0.16101 0.07761 0.000001000.00000 110 D51 0.12279 0.09687 0.000001000.00000 111 D52 0.02282 0.14328 0.000001000.00000 112 D53 0.00803 0.15994 0.000001000.00000 113 D54 0.01244 0.16062 0.000001000.00000 114 D55 0.00870 -0.01916 0.000001000.00000 115 D56 -0.00609 -0.00250 0.000001000.00000 116 D57 -0.00168 -0.00182 0.000001000.00000 117 D58 -0.00721 -0.01794 0.000001000.00000 118 D59 -0.02199 -0.00128 0.000001000.00000 119 D60 -0.01759 -0.00060 0.000001000.00000 120 D61 0.03733 0.03427 0.000001000.00000 121 D62 0.03455 0.03326 0.000001000.00000 122 D63 0.03762 0.02568 0.000001000.00000 123 D64 0.01941 -0.04475 0.000001000.00000 124 D65 0.01663 -0.04576 0.000001000.00000 125 D66 0.01970 -0.05334 0.000001000.00000 126 D67 0.01531 -0.04544 0.000001000.00000 127 D68 0.01253 -0.04644 0.000001000.00000 128 D69 0.01560 -0.05403 0.000001000.00000 129 D70 0.02685 0.01570 0.000001000.00000 130 D71 0.03355 0.03627 0.000001000.00000 131 D72 0.03753 0.03704 0.000001000.00000 132 D73 0.03773 0.02979 0.000001000.00000 133 D74 -0.01361 0.02443 0.000001000.00000 134 D75 -0.04492 0.02726 0.000001000.00000 135 D76 0.14581 0.09412 0.000001000.00000 136 D77 0.16448 0.18996 0.000001000.00000 RFO step: Lambda0=8.976353786D-08 Lambda=-1.31198752D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132527 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85153 0.00001 0.00000 0.00003 0.00003 2.85156 R2 2.96595 0.00000 0.00000 0.00004 0.00004 2.96599 R3 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R4 2.04699 0.00000 0.00000 0.00000 0.00000 2.04700 R5 2.48711 -0.00001 0.00000 0.00002 0.00001 2.48712 R6 6.87307 0.00001 0.00000 0.00214 0.00214 6.87520 R7 2.03545 0.00000 0.00000 -0.00001 -0.00001 2.03544 R8 10.60672 0.00001 0.00000 0.00345 0.00345 10.61018 R9 2.02834 0.00000 0.00000 0.00000 0.00000 2.02834 R10 2.03076 0.00000 0.00000 0.00000 0.00000 2.03076 R11 2.48693 -0.00001 0.00000 -0.00002 -0.00002 2.48690 R12 2.03069 0.00000 0.00000 0.00000 0.00000 2.03070 R13 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R14 2.85194 0.00000 0.00000 -0.00004 -0.00004 2.85190 R15 2.03494 0.00000 0.00000 0.00002 0.00002 2.03496 R16 2.04712 0.00000 0.00000 -0.00001 -0.00001 2.04711 R17 2.05068 0.00000 0.00000 -0.00001 -0.00001 2.05067 R18 8.25432 0.00000 0.00000 0.00269 0.00269 8.25701 R19 5.50258 0.00001 0.00000 0.00162 0.00162 5.50420 A1 1.95703 0.00000 0.00000 0.00024 0.00024 1.95727 A2 1.90978 0.00000 0.00000 0.00010 0.00010 1.90988 A3 1.91249 0.00000 0.00000 -0.00022 -0.00022 1.91227 A4 1.90015 0.00000 0.00000 0.00001 0.00001 1.90016 A5 1.91358 0.00000 0.00000 -0.00011 -0.00011 1.91346 A6 1.86866 0.00000 0.00000 -0.00002 -0.00002 1.86864 A7 2.17936 0.00000 0.00000 -0.00026 -0.00026 2.17910 A8 0.60733 0.00000 0.00000 -0.00105 -0.00105 0.60628 A9 2.01558 0.00001 0.00000 0.00025 0.00024 2.01582 A10 1.99800 0.00000 0.00000 0.00121 0.00121 1.99921 A11 2.08818 -0.00001 0.00000 0.00002 0.00002 2.08820 A12 1.99027 0.00001 0.00000 -0.00043 -0.00043 1.98983 A13 0.84816 0.00000 0.00000 -0.00099 -0.00099 0.84717 A14 2.12659 0.00000 0.00000 0.00011 0.00011 2.12670 A15 2.12626 0.00000 0.00000 -0.00007 -0.00007 2.12620 A16 2.64619 0.00000 0.00000 0.00096 0.00096 2.64714 A17 1.38849 0.00000 0.00000 0.00030 0.00030 1.38879 A18 2.03033 0.00000 0.00000 -0.00004 -0.00004 2.03028 A19 0.25141 -0.00001 0.00000 0.00111 0.00111 0.25252 A20 2.02731 0.00002 0.00000 -0.00075 -0.00075 2.02656 A21 2.19097 -0.00002 0.00000 0.00047 0.00047 2.19144 A22 2.12632 0.00002 0.00000 0.00007 0.00007 2.12639 A23 2.12645 -0.00001 0.00000 -0.00006 -0.00006 2.12639 A24 2.03042 0.00000 0.00000 -0.00001 -0.00001 2.03041 A25 2.66466 0.00001 0.00000 -0.00099 -0.00100 2.66367 A26 0.61268 0.00000 0.00000 -0.00068 -0.00068 0.61200 A27 1.45335 -0.00001 0.00000 0.00073 0.00073 1.45408 A28 2.18006 0.00001 0.00000 0.00044 0.00044 2.18050 A29 2.09198 0.00000 0.00000 -0.00007 -0.00007 2.09191 A30 2.01110 -0.00001 0.00000 -0.00037 -0.00037 2.01073 A31 1.94932 0.00000 0.00000 -0.00027 -0.00027 1.94904 A32 1.92219 0.00000 0.00000 0.00007 0.00007 1.92226 A33 1.90111 0.00000 0.00000 -0.00001 -0.00001 1.90111 A34 1.91328 0.00000 0.00000 0.00024 0.00023 1.91352 A35 1.90077 0.00000 0.00000 -0.00010 -0.00010 1.90068 A36 1.87551 0.00000 0.00000 0.00008 0.00008 1.87559 A37 0.76782 -0.00001 0.00000 0.00051 0.00052 0.76833 A38 1.28418 0.00001 0.00000 -0.00061 -0.00061 1.28358 A39 0.68822 0.00000 0.00000 -0.00096 -0.00096 0.68726 A40 0.69507 0.00000 0.00000 -0.00081 -0.00081 0.69427 D1 2.06762 0.00000 0.00000 0.00170 0.00170 2.06932 D2 0.61485 0.00000 0.00000 -0.00016 -0.00016 0.61469 D3 -1.06089 0.00000 0.00000 0.00130 0.00130 -1.05959 D4 -2.10539 0.00000 0.00000 0.00193 0.00193 -2.10346 D5 2.72503 0.00000 0.00000 0.00008 0.00008 2.72510 D6 1.04929 0.00000 0.00000 0.00154 0.00154 1.05083 D7 -0.06145 0.00000 0.00000 0.00183 0.00183 -0.05962 D8 -1.51422 0.00000 0.00000 -0.00002 -0.00002 -1.51425 D9 3.09322 0.00000 0.00000 0.00144 0.00144 3.09466 D10 -2.11843 0.00000 0.00000 -0.00249 -0.00249 -2.12092 D11 2.03450 0.00000 0.00000 -0.00265 -0.00265 2.03184 D12 -0.01825 -0.00001 0.00000 -0.00279 -0.00279 -0.02104 D13 2.04903 0.00000 0.00000 -0.00277 -0.00277 2.04625 D14 -0.08123 0.00000 0.00000 -0.00294 -0.00294 -0.08417 D15 -2.13398 0.00000 0.00000 -0.00307 -0.00307 -2.13706 D16 0.01002 0.00000 0.00000 -0.00269 -0.00269 0.00733 D17 -2.12024 0.00000 0.00000 -0.00285 -0.00285 -2.12309 D18 2.11020 -0.00001 0.00000 -0.00299 -0.00299 2.10721 D19 2.63865 0.00000 0.00000 -0.00050 -0.00050 2.63815 D20 0.48377 0.00000 0.00000 -0.00058 -0.00058 0.48319 D21 -1.57494 -0.00001 0.00000 -0.00052 -0.00052 -1.57546 D22 -0.57484 0.00000 0.00000 0.00103 0.00104 -0.57381 D23 -3.13034 0.00000 0.00000 -0.00039 -0.00039 -3.13073 D24 0.01372 -0.00001 0.00000 -0.00038 -0.00038 0.01334 D25 0.09730 0.00000 0.00000 0.00044 0.00044 0.09774 D26 -2.45820 -0.00001 0.00000 -0.00098 -0.00098 -2.45918 D27 0.68586 -0.00001 0.00000 -0.00097 -0.00097 0.68489 D28 2.55316 0.00000 0.00000 0.00144 0.00144 2.55460 D29 -0.00234 0.00000 0.00000 0.00002 0.00002 -0.00231 D30 -3.14146 0.00000 0.00000 0.00003 0.00003 -3.14143 D31 -0.36525 0.00000 0.00000 -0.00001 -0.00001 -0.36526 D32 -1.31059 0.00000 0.00000 -0.00253 -0.00253 -1.31312 D33 2.24837 0.00000 0.00000 -0.00070 -0.00070 2.24766 D34 -2.39793 0.00000 0.00000 0.00191 0.00191 -2.39602 D35 2.93992 0.00000 0.00000 -0.00061 -0.00061 2.93931 D36 0.21569 0.00000 0.00000 0.00122 0.00122 0.21690 D37 1.39042 0.00000 0.00000 0.00083 0.00083 1.39125 D38 0.44509 0.00000 0.00000 -0.00169 -0.00169 0.44339 D39 -2.27915 0.00000 0.00000 0.00014 0.00014 -2.27901 D40 0.94154 0.00000 0.00000 -0.00141 -0.00141 0.94013 D41 -2.18770 0.00000 0.00000 -0.00178 -0.00178 -2.18948 D42 0.27100 0.00000 0.00000 -0.00018 -0.00018 0.27082 D43 -1.75955 0.00001 0.00000 -0.00010 -0.00009 -1.75965 D44 0.27769 0.00000 0.00000 0.00172 0.00172 0.27942 D45 3.12863 0.00000 0.00000 0.00051 0.00051 3.12914 D46 -0.34144 0.00001 0.00000 -0.00294 -0.00294 -0.34438 D47 1.69581 0.00000 0.00000 -0.00112 -0.00112 1.69468 D48 -1.73644 0.00000 0.00000 -0.00234 -0.00234 -1.73878 D49 1.88229 0.00001 0.00000 -0.00126 -0.00126 1.88104 D50 -2.36364 0.00000 0.00000 0.00056 0.00056 -2.36309 D51 0.48729 0.00000 0.00000 -0.00066 -0.00066 0.48664 D52 0.61966 0.00001 0.00000 -0.00222 -0.00222 0.61744 D53 1.22433 0.00002 0.00000 -0.00142 -0.00142 1.22291 D54 -1.90698 0.00001 0.00000 -0.00135 -0.00135 -1.90834 D55 -0.61366 0.00000 0.00000 -0.00079 -0.00079 -0.61445 D56 -0.00900 0.00000 0.00000 0.00002 0.00001 -0.00899 D57 -3.14031 0.00000 0.00000 0.00008 0.00008 -3.14023 D58 2.52935 -0.00001 0.00000 -0.00086 -0.00086 2.52849 D59 3.13402 0.00000 0.00000 -0.00006 -0.00006 3.13396 D60 0.00271 -0.00001 0.00000 0.00001 0.00001 0.00271 D61 0.60721 0.00000 0.00000 -0.00066 -0.00066 0.60655 D62 2.74259 0.00000 0.00000 -0.00059 -0.00059 2.74200 D63 -1.49316 0.00000 0.00000 -0.00041 -0.00042 -1.49358 D64 -2.06335 -0.00001 0.00000 0.00140 0.00140 -2.06195 D65 0.07203 -0.00001 0.00000 0.00147 0.00147 0.07350 D66 2.11946 -0.00001 0.00000 0.00165 0.00165 2.12111 D67 1.06839 0.00000 0.00000 0.00134 0.00134 1.06973 D68 -3.07942 0.00000 0.00000 0.00141 0.00141 -3.07801 D69 -1.03199 0.00000 0.00000 0.00159 0.00159 -1.03040 D70 0.17927 0.00000 0.00000 0.00003 0.00003 0.17930 D71 3.05092 0.00000 0.00000 -0.00082 -0.00082 3.05010 D72 -0.08135 0.00000 0.00000 -0.00077 -0.00077 -0.08212 D73 0.48977 0.00000 0.00000 -0.00045 -0.00045 0.48933 D74 -1.66168 0.00000 0.00000 -0.00031 -0.00031 -1.66199 D75 2.55831 0.00000 0.00000 -0.00037 -0.00037 2.55794 D76 -2.10458 0.00000 0.00000 0.00005 0.00005 -2.10453 D77 -1.53213 0.00000 0.00000 -0.00306 -0.00306 -1.53519 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004720 0.001800 NO RMS Displacement 0.001326 0.001200 NO Predicted change in Energy=-2.105425D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530985 0.491505 -0.619405 2 6 0 1.887645 0.471968 0.040988 3 6 0 2.754476 -0.514164 -0.050330 4 6 0 -2.859889 -0.492805 0.003494 5 6 0 -1.582983 -0.586338 0.307884 6 6 0 -0.635185 0.582002 0.427160 7 1 0 0.467992 1.342657 -1.289553 8 1 0 2.127994 1.339524 0.632377 9 1 0 -1.143123 -1.553473 0.483347 10 1 0 -1.181364 1.508525 0.297754 11 1 0 -0.211630 0.590465 1.426221 12 1 0 0.409053 -0.398906 -1.224115 13 1 0 3.704229 -0.481485 0.448650 14 1 0 2.551034 -1.395518 -0.630556 15 1 0 -3.331042 0.455576 -0.179118 16 1 0 -3.488192 -1.359533 -0.074799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508982 0.000000 3 C 2.505820 1.316128 0.000000 4 C 3.585372 4.844715 5.614664 0.000000 5 C 2.547640 3.638200 4.352824 1.316013 0.000000 6 C 1.569535 2.554585 3.594353 2.506793 1.509160 7 H 1.085138 2.131631 3.195539 4.014435 3.237178 8 H 2.199212 1.077108 2.072372 5.350879 4.193518 9 H 2.863675 3.672008 4.068938 2.074261 1.076854 10 H 2.192635 3.249491 4.438837 2.628565 2.133037 11 H 2.178499 2.517909 3.492592 3.195450 2.125124 12 H 1.083224 2.131934 2.625275 3.493111 2.519992 13 H 3.486679 2.091708 1.073349 6.579205 5.290125 14 H 2.764341 2.092501 1.074632 5.522227 4.315731 15 H 3.887209 5.223352 6.163645 1.074598 2.092478 16 H 4.458332 5.680443 6.299695 1.073365 2.091435 6 7 8 9 10 6 C 0.000000 7 H 2.177774 0.000000 8 H 2.872475 2.539574 0.000000 9 H 2.195771 3.758515 4.369422 0.000000 10 H 1.083283 2.295088 3.330524 3.067855 0.000000 11 H 1.085170 2.898812 2.581689 2.520548 1.748329 12 H 2.186166 1.743789 3.069766 2.580252 2.912698 13 H 4.467883 4.101472 2.415439 4.964593 5.277493 14 H 3.896323 3.502991 3.042107 3.861674 4.819338 15 H 2.766081 4.056186 5.589362 3.043374 2.440742 16 H 3.487288 4.942556 6.271089 2.418365 3.699461 11 12 13 14 15 11 H 0.000000 12 H 2.896272 0.000000 13 H 4.175964 3.696370 0.000000 14 H 3.975773 2.435904 1.824829 0.000000 15 H 3.510846 3.976239 7.125112 6.182974 0.000000 16 H 4.097733 4.175195 7.264702 6.064851 1.824884 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578107 0.451808 -0.614855 2 6 0 1.902970 0.348609 0.100067 3 6 0 2.703111 -0.695353 0.054107 4 6 0 -2.894292 -0.291164 -0.119544 5 6 0 -1.639882 -0.467410 0.237222 6 6 0 -0.619712 0.635162 0.382668 7 1 0 0.600234 1.296434 -1.295769 8 1 0 2.178569 1.205454 0.691695 9 1 0 -1.274652 -1.459865 0.440334 10 1 0 -1.095538 1.594942 0.221689 11 1 0 -0.236538 0.627844 1.397910 12 1 0 0.419516 -0.436073 -1.214763 13 1 0 3.632328 -0.720875 0.590749 14 1 0 2.462915 -1.568329 -0.524730 15 1 0 -3.291719 0.684619 -0.330872 16 1 0 -3.576923 -1.114063 -0.214233 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1530004 1.4954625 1.4219505 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7621147526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000797 -0.000012 -0.000017 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4722454. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686908510 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016972 -0.000000398 -0.000004188 2 6 0.000012506 -0.000001679 0.000010875 3 6 0.000006716 -0.000024579 -0.000019089 4 6 -0.000001611 -0.000025485 0.000002971 5 6 -0.000021897 0.000065624 0.000008936 6 6 0.000017886 0.000000218 0.000005195 7 1 0.000004162 -0.000001322 -0.000003094 8 1 0.000003340 0.000003139 0.000001801 9 1 0.000005644 -0.000001029 -0.000011574 10 1 -0.000005256 0.000004785 0.000003591 11 1 -0.000003673 -0.000002887 0.000003433 12 1 0.000006632 -0.000010290 0.000001329 13 1 -0.000001144 0.000010779 0.000002372 14 1 -0.000002436 -0.000000815 0.000004913 15 1 -0.000015151 -0.000007658 0.000004137 16 1 0.000011253 -0.000008403 -0.000011609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065624 RMS 0.000013486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017972 RMS 0.000003958 Search for a saddle point. Step number 51 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00051 0.00069 0.00116 0.00587 0.01176 Eigenvalues --- 0.01512 0.01609 0.01896 0.02105 0.02318 Eigenvalues --- 0.02509 0.02977 0.03137 0.04292 0.04498 Eigenvalues --- 0.05393 0.05935 0.06208 0.07314 0.07654 Eigenvalues --- 0.07767 0.09202 0.10935 0.12052 0.14193 Eigenvalues --- 0.14911 0.15385 0.15851 0.24353 0.25049 Eigenvalues --- 0.29152 0.30724 0.31832 0.32832 0.33711 Eigenvalues --- 0.33741 0.34985 0.34989 0.35180 0.35186 Eigenvalues --- 0.40334 0.560401000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D46 R18 D49 R8 D77 1 0.31662 -0.24067 0.22497 -0.21518 0.19020 D48 D15 D18 D14 D12 1 0.19015 0.18906 0.18506 0.18166 0.17810 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01752 -0.00146 0.00000 -0.00051 2 R2 -0.22365 -0.00025 0.00000 0.00069 3 R3 -0.00170 0.00009 0.00000 0.00116 4 R4 -0.03850 -0.00045 0.00000 0.00587 5 R5 -0.02049 -0.00079 -0.00001 0.01176 6 R6 -0.12931 -0.14141 -0.00001 0.01512 7 R7 -0.01374 0.00036 -0.00001 0.01609 8 R8 -0.06435 -0.21518 0.00000 0.01896 9 R9 -0.00239 0.00003 0.00000 0.02105 10 R10 -0.00229 0.00003 0.00000 0.02318 11 R11 0.01956 0.00084 -0.00001 0.02509 12 R12 -0.00229 -0.00019 0.00000 0.02977 13 R13 -0.00239 0.00010 0.00001 0.03137 14 R14 -0.03374 0.00185 0.00001 0.04292 15 R15 -0.02346 -0.00101 0.00001 0.04498 16 R16 -0.04792 0.00001 0.00000 0.05393 17 R17 -0.00170 0.00019 0.00000 0.05935 18 R18 -0.25149 -0.24067 0.00001 0.06208 19 R19 -0.34342 -0.10123 0.00000 0.07314 20 A1 0.06339 -0.00948 0.00000 0.07654 21 A2 -0.00831 -0.00374 0.00001 0.07767 22 A3 -0.02634 0.00841 0.00001 0.09202 23 A4 -0.05812 -0.00018 0.00000 0.10935 24 A5 -0.00005 0.00378 -0.00001 0.12052 25 A6 0.02772 0.00165 -0.00002 0.14193 26 A7 0.04320 0.01154 -0.00001 0.14911 27 A8 0.00404 0.06581 0.00002 0.15385 28 A9 -0.03607 -0.01091 0.00001 0.15851 29 A10 0.03902 -0.05129 0.00000 0.24353 30 A11 -0.00695 -0.00076 0.00001 0.25049 31 A12 -0.02768 0.00685 0.00000 0.29152 32 A13 -0.02399 0.05011 0.00000 0.30724 33 A14 0.01226 -0.00244 0.00000 0.31832 34 A15 -0.02079 0.00243 0.00000 0.32832 35 A16 -0.02253 -0.04617 0.00000 0.33711 36 A17 -0.00066 -0.01669 0.00000 0.33741 37 A18 0.00861 0.00002 0.00000 0.34985 38 A19 0.02349 -0.02258 0.00000 0.34989 39 A20 -0.00781 0.03890 0.00000 0.35180 40 A21 -0.01906 -0.03568 0.00000 0.35186 41 A22 -0.00037 -0.00392 -0.00001 0.40334 42 A23 -0.01647 0.00317 0.00000 0.56040 43 A24 0.01686 0.00074 0.000001000.00000 44 A25 0.00614 0.04363 0.000001000.00000 45 A26 0.00150 0.05026 0.000001000.00000 46 A27 -0.01633 -0.04673 0.000001000.00000 47 A28 -0.00390 -0.02073 0.000001000.00000 48 A29 0.01398 0.00584 0.000001000.00000 49 A30 -0.01011 0.01491 0.000001000.00000 50 A31 0.06873 0.01172 0.000001000.00000 51 A32 -0.02229 -0.00284 0.000001000.00000 52 A33 -0.05687 -0.00059 0.000001000.00000 53 A34 -0.02995 -0.00782 0.000001000.00000 54 A35 0.04156 0.00350 0.000001000.00000 55 A36 -0.00328 -0.00446 0.000001000.00000 56 A37 0.04628 0.00403 0.000001000.00000 57 A38 0.03153 0.05263 0.000001000.00000 58 A39 0.04286 0.05824 0.000001000.00000 59 A40 0.02370 0.05270 0.000001000.00000 60 D1 0.04423 -0.04405 0.000001000.00000 61 D2 0.03054 0.01688 0.000001000.00000 62 D3 0.02811 -0.03232 0.000001000.00000 63 D4 0.00666 -0.05305 0.000001000.00000 64 D5 -0.00703 0.00788 0.000001000.00000 65 D6 -0.00946 -0.04132 0.000001000.00000 66 D7 0.02011 -0.04837 0.000001000.00000 67 D8 0.00642 0.01256 0.000001000.00000 68 D9 0.00399 -0.03664 0.000001000.00000 69 D10 0.11320 0.16674 0.000001000.00000 70 D11 0.12009 0.17070 0.000001000.00000 71 D12 0.17071 0.17810 0.000001000.00000 72 D13 0.12238 0.17771 0.000001000.00000 73 D14 0.12926 0.18166 0.000001000.00000 74 D15 0.17988 0.18906 0.000001000.00000 75 D16 0.12237 0.17370 0.000001000.00000 76 D17 0.12925 0.17766 0.000001000.00000 77 D18 0.17987 0.18506 0.000001000.00000 78 D19 0.11342 0.03064 0.000001000.00000 79 D20 0.05160 0.03443 0.000001000.00000 80 D21 0.10506 0.03168 0.000001000.00000 81 D22 -0.00372 -0.05686 0.000001000.00000 82 D23 0.02982 0.01437 0.000001000.00000 83 D24 -0.01173 0.01312 0.000001000.00000 84 D25 0.01635 -0.00570 0.000001000.00000 85 D26 0.04988 0.06553 0.000001000.00000 86 D27 0.00834 0.06429 0.000001000.00000 87 D28 0.01284 -0.06911 0.000001000.00000 88 D29 0.04638 0.00213 0.000001000.00000 89 D30 0.00484 0.00088 0.000001000.00000 90 D31 0.15397 0.12380 0.000001000.00000 91 D32 0.18306 0.16913 0.000001000.00000 92 D33 0.16622 0.11037 0.000001000.00000 93 D34 0.13243 0.04594 0.000001000.00000 94 D35 0.16153 0.09127 0.000001000.00000 95 D36 0.14468 0.03251 0.000001000.00000 96 D37 0.12936 0.10707 0.000001000.00000 97 D38 0.15845 0.15240 0.000001000.00000 98 D39 0.14161 0.09365 0.000001000.00000 99 D40 0.01976 0.10100 0.000001000.00000 100 D41 0.00413 0.11197 0.000001000.00000 101 D42 0.02510 0.02754 0.000001000.00000 102 D43 0.16312 0.16678 0.000001000.00000 103 D44 0.16036 0.02270 0.000001000.00000 104 D45 0.12228 0.04031 0.000001000.00000 105 D46 0.17111 0.31662 0.000001000.00000 106 D47 0.16835 0.17253 0.000001000.00000 107 D48 0.13027 0.19015 0.000001000.00000 108 D49 0.16366 0.22497 0.000001000.00000 109 D50 0.16090 0.08089 0.000001000.00000 110 D51 0.12283 0.09850 0.000001000.00000 111 D52 0.02301 0.12826 0.000001000.00000 112 D53 0.00813 0.14526 0.000001000.00000 113 D54 0.01249 0.14302 0.000001000.00000 114 D55 0.00885 -0.01748 0.000001000.00000 115 D56 -0.00602 -0.00048 0.000001000.00000 116 D57 -0.00166 -0.00272 0.000001000.00000 117 D58 -0.00717 -0.01302 0.000001000.00000 118 D59 -0.02204 0.00398 0.000001000.00000 119 D60 -0.01768 0.00174 0.000001000.00000 120 D61 0.03758 0.03786 0.000001000.00000 121 D62 0.03474 0.03671 0.000001000.00000 122 D63 0.03776 0.02890 0.000001000.00000 123 D64 0.01942 -0.02934 0.000001000.00000 124 D65 0.01658 -0.03048 0.000001000.00000 125 D66 0.01960 -0.03829 0.000001000.00000 126 D67 0.01536 -0.02723 0.000001000.00000 127 D68 0.01252 -0.02837 0.000001000.00000 128 D69 0.01555 -0.03618 0.000001000.00000 129 D70 0.02682 0.01648 0.000001000.00000 130 D71 0.03371 0.03255 0.000001000.00000 131 D72 0.03764 0.03072 0.000001000.00000 132 D73 0.03782 0.02947 0.000001000.00000 133 D74 -0.01353 0.02190 0.000001000.00000 134 D75 -0.04489 0.02456 0.000001000.00000 135 D76 0.14575 0.10243 0.000001000.00000 136 D77 0.16458 0.19020 0.000001000.00000 RFO step: Lambda0=8.405721588D-09 Lambda=-4.05985287D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033752 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85156 0.00001 0.00000 0.00002 0.00002 2.85159 R2 2.96599 0.00000 0.00000 -0.00001 -0.00001 2.96598 R3 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R4 2.04700 0.00000 0.00000 0.00001 0.00001 2.04700 R5 2.48712 -0.00001 0.00000 0.00001 0.00001 2.48713 R6 6.87520 0.00001 0.00000 -0.00049 -0.00049 6.87471 R7 2.03544 0.00000 0.00000 0.00000 0.00000 2.03544 R8 10.61018 0.00001 0.00000 -0.00113 -0.00113 10.60904 R9 2.02834 0.00000 0.00000 0.00000 0.00000 2.02834 R10 2.03076 0.00000 0.00000 0.00000 0.00000 2.03076 R11 2.48690 0.00000 0.00000 0.00000 0.00000 2.48691 R12 2.03070 0.00000 0.00000 0.00000 0.00000 2.03069 R13 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R14 2.85190 0.00000 0.00000 0.00001 0.00001 2.85191 R15 2.03496 0.00000 0.00000 0.00000 0.00000 2.03496 R16 2.04711 0.00000 0.00000 0.00001 0.00001 2.04712 R17 2.05067 0.00000 0.00000 0.00000 0.00000 2.05068 R18 8.25701 0.00000 0.00000 -0.00066 -0.00066 8.25636 R19 5.50420 0.00001 0.00000 -0.00025 -0.00025 5.50395 A1 1.95727 0.00000 0.00000 0.00001 0.00001 1.95729 A2 1.90988 0.00000 0.00000 0.00000 0.00000 1.90988 A3 1.91227 0.00000 0.00000 -0.00005 -0.00005 1.91222 A4 1.90016 0.00000 0.00000 0.00003 0.00003 1.90019 A5 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A6 1.86864 0.00000 0.00000 0.00000 0.00000 1.86865 A7 2.17910 0.00000 0.00000 -0.00005 -0.00005 2.17905 A8 0.60628 0.00000 0.00000 0.00019 0.00019 0.60646 A9 2.01582 0.00000 0.00000 0.00004 0.00003 2.01585 A10 1.99921 0.00000 0.00000 -0.00038 -0.00038 1.99883 A11 2.08820 0.00000 0.00000 0.00001 0.00001 2.08821 A12 1.98983 0.00000 0.00000 0.00025 0.00025 1.99008 A13 0.84717 0.00000 0.00000 0.00037 0.00037 0.84755 A14 2.12670 0.00000 0.00000 0.00000 0.00000 2.12670 A15 2.12620 0.00000 0.00000 -0.00001 -0.00001 2.12618 A16 2.64714 0.00000 0.00000 -0.00002 -0.00002 2.64712 A17 1.38879 0.00000 0.00000 -0.00031 -0.00031 1.38847 A18 2.03028 0.00000 0.00000 0.00001 0.00001 2.03030 A19 0.25252 0.00000 0.00000 -0.00006 -0.00006 0.25246 A20 2.02656 0.00002 0.00000 0.00033 0.00033 2.02689 A21 2.19144 -0.00002 0.00000 -0.00034 -0.00034 2.19110 A22 2.12639 0.00001 0.00000 0.00004 0.00004 2.12643 A23 2.12639 -0.00001 0.00000 -0.00004 -0.00004 2.12635 A24 2.03041 0.00000 0.00000 0.00000 0.00000 2.03041 A25 2.66367 0.00001 0.00000 0.00021 0.00021 2.66387 A26 0.61200 0.00000 0.00000 0.00021 0.00021 0.61221 A27 1.45408 0.00000 0.00000 -0.00025 -0.00025 1.45383 A28 2.18050 0.00001 0.00000 0.00005 0.00005 2.18056 A29 2.09191 0.00000 0.00000 -0.00004 -0.00004 2.09187 A30 2.01073 -0.00001 0.00000 -0.00001 -0.00001 2.01072 A31 1.94904 0.00000 0.00000 -0.00003 -0.00003 1.94901 A32 1.92226 0.00000 0.00000 0.00003 0.00003 1.92229 A33 1.90111 0.00000 0.00000 0.00001 0.00001 1.90112 A34 1.91352 0.00000 0.00000 0.00001 0.00001 1.91352 A35 1.90068 0.00000 0.00000 0.00000 0.00000 1.90067 A36 1.87559 0.00000 0.00000 -0.00002 -0.00002 1.87557 A37 0.76833 0.00000 0.00000 -0.00020 -0.00020 0.76814 A38 1.28358 0.00000 0.00000 0.00027 0.00027 1.28385 A39 0.68726 0.00000 0.00000 0.00013 0.00013 0.68739 A40 0.69427 0.00000 0.00000 0.00016 0.00016 0.69443 D1 2.06932 0.00000 0.00000 -0.00039 -0.00039 2.06893 D2 0.61469 0.00000 0.00000 0.00012 0.00012 0.61481 D3 -1.05959 0.00000 0.00000 -0.00033 -0.00033 -1.05992 D4 -2.10346 0.00000 0.00000 -0.00033 -0.00033 -2.10379 D5 2.72510 0.00000 0.00000 0.00017 0.00017 2.72527 D6 1.05083 0.00000 0.00000 -0.00028 -0.00028 1.05054 D7 -0.05962 0.00000 0.00000 -0.00036 -0.00036 -0.05998 D8 -1.51425 0.00000 0.00000 0.00015 0.00015 -1.51410 D9 3.09466 0.00000 0.00000 -0.00030 -0.00030 3.09436 D10 -2.12092 0.00000 0.00000 0.00056 0.00056 -2.12036 D11 2.03184 0.00000 0.00000 0.00055 0.00055 2.03239 D12 -0.02104 0.00000 0.00000 0.00055 0.00055 -0.02050 D13 2.04625 0.00000 0.00000 0.00053 0.00053 2.04678 D14 -0.08417 0.00000 0.00000 0.00052 0.00052 -0.08365 D15 -2.13706 0.00000 0.00000 0.00052 0.00052 -2.13654 D16 0.00733 0.00000 0.00000 0.00051 0.00051 0.00784 D17 -2.12309 0.00000 0.00000 0.00050 0.00050 -2.12260 D18 2.10721 0.00000 0.00000 0.00049 0.00049 2.10770 D19 2.63815 0.00000 0.00000 0.00006 0.00006 2.63821 D20 0.48319 0.00000 0.00000 0.00008 0.00008 0.48327 D21 -1.57546 0.00000 0.00000 0.00004 0.00004 -1.57542 D22 -0.57381 0.00000 0.00000 -0.00004 -0.00004 -0.57385 D23 -3.13073 0.00000 0.00000 0.00006 0.00006 -3.13067 D24 0.01334 0.00000 0.00000 0.00004 0.00004 0.01338 D25 0.09774 0.00000 0.00000 -0.00001 -0.00001 0.09773 D26 -2.45918 0.00000 0.00000 0.00009 0.00009 -2.45908 D27 0.68489 0.00000 0.00000 0.00007 0.00007 0.68496 D28 2.55460 0.00000 0.00000 -0.00010 -0.00010 2.55451 D29 -0.00231 0.00000 0.00000 0.00001 0.00001 -0.00231 D30 -3.14143 0.00000 0.00000 -0.00002 -0.00002 -3.14145 D31 -0.36526 0.00000 0.00000 0.00086 0.00086 -0.36440 D32 -1.31312 0.00000 0.00000 0.00057 0.00057 -1.31254 D33 2.24766 0.00000 0.00000 0.00043 0.00043 2.24810 D34 -2.39602 0.00000 0.00000 0.00046 0.00046 -2.39556 D35 2.93931 0.00000 0.00000 0.00017 0.00017 2.93948 D36 0.21690 0.00000 0.00000 0.00003 0.00003 0.21694 D37 1.39125 0.00000 0.00000 0.00062 0.00062 1.39187 D38 0.44339 0.00000 0.00000 0.00033 0.00033 0.44372 D39 -2.27901 0.00000 0.00000 0.00019 0.00019 -2.27882 D40 0.94013 0.00000 0.00000 0.00038 0.00038 0.94051 D41 -2.18948 0.00000 0.00000 0.00043 0.00043 -2.18905 D42 0.27082 0.00000 0.00000 0.00012 0.00012 0.27094 D43 -1.75965 0.00001 0.00000 0.00114 0.00114 -1.75851 D44 0.27942 0.00000 0.00000 0.00004 0.00004 0.27945 D45 3.12914 0.00000 0.00000 0.00000 0.00000 3.12914 D46 -0.34438 0.00000 0.00000 0.00191 0.00191 -0.34247 D47 1.69468 0.00000 0.00000 0.00081 0.00081 1.69549 D48 -1.73878 -0.00001 0.00000 0.00077 0.00077 -1.73801 D49 1.88104 0.00001 0.00000 0.00124 0.00124 1.88227 D50 -2.36309 0.00000 0.00000 0.00014 0.00014 -2.36295 D51 0.48664 0.00000 0.00000 0.00010 0.00010 0.48674 D52 0.61744 0.00001 0.00000 0.00072 0.00072 0.61817 D53 1.22291 0.00001 0.00000 0.00110 0.00110 1.22401 D54 -1.90834 0.00001 0.00000 0.00121 0.00121 -1.90713 D55 -0.61445 0.00000 0.00000 -0.00047 -0.00047 -0.61492 D56 -0.00899 0.00000 0.00000 -0.00008 -0.00008 -0.00907 D57 -3.14023 0.00000 0.00000 0.00002 0.00002 -3.14021 D58 2.52849 -0.00001 0.00000 -0.00047 -0.00047 2.52802 D59 3.13396 0.00000 0.00000 -0.00009 -0.00009 3.13387 D60 0.00271 0.00000 0.00000 0.00001 0.00001 0.00273 D61 0.60655 0.00000 0.00000 0.00008 0.00008 0.60663 D62 2.74200 0.00000 0.00000 0.00011 0.00011 2.74210 D63 -1.49358 0.00000 0.00000 0.00009 0.00009 -1.49349 D64 -2.06195 0.00000 0.00000 0.00000 0.00000 -2.06194 D65 0.07350 0.00000 0.00000 0.00003 0.00003 0.07353 D66 2.12111 0.00000 0.00000 0.00001 0.00001 2.12112 D67 1.06973 0.00000 0.00000 -0.00010 -0.00010 1.06963 D68 -3.07801 0.00000 0.00000 -0.00007 -0.00007 -3.07808 D69 -1.03040 0.00000 0.00000 -0.00009 -0.00009 -1.03049 D70 0.17930 0.00000 0.00000 0.00001 0.00001 0.17931 D71 3.05010 0.00000 0.00000 -0.00008 -0.00008 3.05002 D72 -0.08212 0.00000 0.00000 0.00001 0.00001 -0.08210 D73 0.48933 0.00000 0.00000 0.00010 0.00010 0.48943 D74 -1.66199 0.00000 0.00000 0.00011 0.00011 -1.66188 D75 2.55794 0.00000 0.00000 0.00012 0.00012 2.55806 D76 -2.10453 0.00000 0.00000 0.00026 0.00026 -2.10428 D77 -1.53519 0.00000 0.00000 0.00054 0.00054 -1.53465 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001334 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.610643D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.509 1.3335 1.4014 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5695 6.0191 2.2 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0851 1.0868 1.07 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0832 1.0885 1.07 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3161 1.5042 1.4014 -DE/DX = 0.0 ! ! R6 R(2,5) 3.6382 3.8778 2.2 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0771 1.0919 1.07 -DE/DX = 0.0 ! ! R8 R(3,4) 5.6147 1.5481 2.2 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0733 1.0997 1.07 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0746 1.098 1.07 -DE/DX = 0.0 ! ! R11 R(4,5) 1.316 1.5042 1.4014 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0746 1.098 1.07 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0734 1.0997 1.07 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5092 1.3335 1.4014 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0769 1.0919 1.07 -DE/DX = 0.0 ! ! R16 R(6,10) 1.0833 1.0885 1.07 -DE/DX = 0.0 ! ! R17 R(6,11) 1.0852 1.0868 1.07 -DE/DX = 0.0 ! ! R18 R(8,9) 4.3694 4.8876 2.2 -DE/DX = 0.0 ! ! R19 R(10,12) 2.9127 6.611 2.2 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.1436 28.1631 90.2006 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.4279 121.8701 120.0 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.5647 121.6516 120.0 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.8709 145.459 92.9571 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.6334 95.9939 86.8421 -DE/DX = 0.0 ! ! A6 A(7,1,12) 107.0654 116.4778 120.0 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.8531 125.2867 120.2269 -DE/DX = 0.0 ! ! A8 A(1,2,5) 34.7371 132.8948 89.7994 -DE/DX = 0.0 ! ! A9 A(1,2,8) 115.4979 118.9815 119.8865 -DE/DX = 0.0 ! ! A10 A(3,2,5) 114.5461 21.6157 87.0506 -DE/DX = 0.0 ! ! A11 A(3,2,8) 119.645 115.7272 119.8865 -DE/DX = 0.0 ! ! A12 A(5,2,8) 114.0091 103.9472 93.1611 -DE/DX = 0.0 ! ! A13 A(2,3,4) 48.5395 112.6721 92.9494 -DE/DX = 0.0 ! ! A14 A(2,3,13) 121.8512 109.7814 120.0 -DE/DX = 0.0 ! ! A15 A(2,3,14) 121.8221 109.7419 120.0 -DE/DX = 0.0 ! ! A16 A(4,3,13) 151.6701 108.1899 90.2145 -DE/DX = 0.0 ! ! A17 A(4,3,14) 79.5715 109.6059 86.8358 -DE/DX = 0.0 ! ! A18 A(13,3,14) 116.3266 106.66 120.0 -DE/DX = 0.0 ! ! A19 A(3,4,5) 14.4685 112.6721 87.0506 -DE/DX = 0.0 ! ! A20 A(3,4,15) 116.1135 109.6059 93.1642 -DE/DX = 0.0 ! ! A21 A(3,4,16) 125.5601 108.1899 89.7855 -DE/DX = 0.0 ! ! A22 A(5,4,15) 121.8332 109.7419 120.0 -DE/DX = 0.0 ! ! A23 A(5,4,16) 121.833 109.7814 120.0 -DE/DX = 0.0 ! ! A24 A(15,4,16) 116.3338 106.66 120.0 -DE/DX = 0.0 ! ! A25 A(2,5,4) 152.6169 21.6157 92.9494 -DE/DX = 0.0 ! ! A26 A(2,5,6) 35.065 132.8948 90.2006 -DE/DX = 0.0 ! ! A27 A(2,5,9) 83.3126 103.9472 86.8389 -DE/DX = 0.0 ! ! A28 A(4,5,6) 124.9336 125.2867 120.2269 -DE/DX = 0.0 ! ! A29 A(4,5,9) 119.8577 115.7272 119.8865 -DE/DX = 0.0 ! ! A30 A(6,5,9) 115.2063 118.9815 119.8865 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.6719 28.1631 89.7994 -DE/DX = 0.0 ! ! A32 A(1,6,10) 110.1375 95.9939 93.1579 -DE/DX = 0.0 ! ! A33 A(1,6,11) 108.9253 145.459 87.0429 -DE/DX = 0.0 ! ! A34 A(5,6,10) 109.6364 121.6516 120.0 -DE/DX = 0.0 ! ! A35 A(5,6,11) 108.9007 121.8701 120.0 -DE/DX = 0.0 ! ! A36 A(10,6,11) 107.4635 116.4778 120.0 -DE/DX = 0.0 ! ! A37 A(2,8,9) 44.0223 50.3552 86.8389 -DE/DX = 0.0 ! ! A38 A(5,9,8) 73.5435 50.3552 93.1611 -DE/DX = 0.0 ! ! A39 A(6,10,12) 39.377 64.889 86.8421 -DE/DX = 0.0 ! ! A40 A(1,12,10) 39.7787 64.889 93.1579 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 118.563 26.2177 86.4689 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 35.2191 0.0 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -60.7098 -152.9621 -93.5311 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -120.5192 179.5641 180.0 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 156.1369 153.3464 93.5311 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 60.2079 0.3843 0.0 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -3.416 -0.714 0.0 -DE/DX = 0.0 ! ! D8 D(12,1,2,5) -86.7599 -26.9316 -86.4689 -DE/DX = 0.0 ! ! D9 D(12,1,2,8) 177.3112 -179.8937 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -121.5197 180.0 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 116.4159 22.8099 -120.0377 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -1.2058 -137.7856 120.0563 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) 117.2417 137.7856 -120.0563 -DE/DX = 0.0 ! ! D14 D(7,1,6,10) -4.8226 -19.4045 119.906 -DE/DX = 0.0 ! ! D15 D(7,1,6,11) -122.4444 180.0 0.0 -DE/DX = 0.0 ! ! D16 D(12,1,6,5) 0.4201 -22.8099 120.0377 -DE/DX = 0.0 ! ! D17 D(12,1,6,10) -121.6442 180.0 0.0 -DE/DX = 0.0 ! ! D18 D(12,1,6,11) 120.7341 19.4045 -119.906 -DE/DX = 0.0 ! ! D19 D(2,1,12,10) 151.1547 12.4125 88.4066 -DE/DX = 0.0 ! ! D20 D(6,1,12,10) 27.6848 0.0 0.0 -DE/DX = 0.0 ! ! D21 D(7,1,12,10) -90.2672 -167.8513 -91.5934 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -32.8768 -118.5282 -88.0472 -DE/DX = 0.0 ! ! D23 D(1,2,3,13) -179.3774 120.8235 180.0 -DE/DX = 0.0 ! ! D24 D(1,2,3,14) 0.7645 3.9022 0.0 -DE/DX = 0.0 ! ! D25 D(5,2,3,4) 5.6003 0.0 0.0 -DE/DX = 0.0 ! ! D26 D(5,2,3,13) -140.9004 -120.6483 -91.9528 -DE/DX = 0.0 ! ! D27 D(5,2,3,14) 39.2415 122.4303 88.0472 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) 146.368 60.6754 91.9528 -DE/DX = 0.0 ! ! D29 D(8,2,3,13) -0.1326 -59.9729 0.0 -DE/DX = 0.0 ! ! D30 D(8,2,3,14) -179.9907 -176.8943 180.0 -DE/DX = 0.0 ! ! D31 D(1,2,5,4) -20.928 -101.785 120.2834 -DE/DX = 0.0 ! ! D32 D(1,2,5,6) -75.2361 180.0 0.0 -DE/DX = 0.0 ! ! D33 D(1,2,5,9) 128.7817 24.1882 -119.9241 -DE/DX = 0.0 ! ! D34 D(3,2,5,4) -137.282 180.0 0.0 -DE/DX = 0.0 ! ! D35 D(3,2,5,6) 168.4099 101.785 -120.2834 -DE/DX = 0.0 ! ! D36 D(3,2,5,9) 12.4277 -54.0268 119.7925 -DE/DX = 0.0 ! ! D37 D(8,2,5,4) 79.7128 54.0268 -119.7925 -DE/DX = 0.0 ! ! D38 D(8,2,5,6) 25.4046 -24.1882 119.9241 -DE/DX = 0.0 ! ! D39 D(8,2,5,9) -130.5776 180.0 0.0 -DE/DX = 0.0 ! ! D40 D(1,2,8,9) 53.8656 159.9315 91.5871 -DE/DX = 0.0 ! ! D41 D(3,2,8,9) -125.4478 -19.3253 -88.4129 -DE/DX = 0.0 ! ! D42 D(5,2,8,9) 15.517 0.0 0.0 -DE/DX = 0.0 ! ! D43 D(2,3,4,5) -100.8204 180.0 0.0 -DE/DX = 0.0 ! ! D44 D(2,3,4,15) 16.0094 -57.4932 119.9061 -DE/DX = 0.0 ! ! D45 D(2,3,4,16) 179.2864 58.4441 -120.0569 -DE/DX = 0.0 ! ! D46 D(13,3,4,5) -19.7315 -58.4441 120.0569 -DE/DX = 0.0 ! ! D47 D(13,3,4,15) 97.0982 64.0627 -120.0371 -DE/DX = 0.0 ! ! D48 D(13,3,4,16) -99.6247 180.0 0.0 -DE/DX = 0.0 ! ! D49 D(14,3,4,5) 107.7754 57.4932 -119.9061 -DE/DX = 0.0 ! ! D50 D(14,3,4,15) -135.3948 180.0 0.0 -DE/DX = 0.0 ! ! D51 D(14,3,4,16) 27.8822 -64.0627 120.0371 -DE/DX = 0.0 ! ! D52 D(3,4,5,2) 35.3769 0.0 0.0 -DE/DX = 0.0 ! ! D53 D(3,4,5,6) 70.0675 118.5282 91.9528 -DE/DX = 0.0 ! ! D54 D(3,4,5,9) -109.3396 -60.6754 -88.0472 -DE/DX = 0.0 ! ! D55 D(15,4,5,2) -35.2055 -122.4303 -91.9528 -DE/DX = 0.0 ! ! D56 D(15,4,5,6) -0.5149 -3.9022 0.0 -DE/DX = 0.0 ! ! D57 D(15,4,5,9) -179.922 176.8943 180.0 -DE/DX = 0.0 ! ! D58 D(16,4,5,2) 144.872 120.6483 88.0472 -DE/DX = 0.0 ! ! D59 D(16,4,5,6) 179.5626 -120.8235 -180.0 -DE/DX = 0.0 ! ! D60 D(16,4,5,9) 0.1554 59.9729 0.0 -DE/DX = 0.0 ! ! D61 D(2,5,6,1) 34.7527 0.0 0.0 -DE/DX = 0.0 ! ! D62 D(2,5,6,10) 157.1048 26.9316 93.5311 -DE/DX = 0.0 ! ! D63 D(2,5,6,11) -85.5757 -153.3464 -86.4689 -DE/DX = 0.0 ! ! D64 D(4,5,6,1) -118.1408 -26.2177 -93.5311 -DE/DX = 0.0 ! ! D65 D(4,5,6,10) 4.2113 0.714 0.0 -DE/DX = 0.0 ! ! D66 D(4,5,6,11) 121.5307 -179.5641 180.0 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 61.2909 152.9621 86.4689 -DE/DX = 0.0 ! ! D68 D(9,5,6,10) -176.357 179.8937 180.0 -DE/DX = 0.0 ! ! D69 D(9,5,6,11) -59.0375 -0.3843 0.0 -DE/DX = 0.0 ! ! D70 D(2,5,9,8) 10.2729 0.0 0.0 -DE/DX = 0.0 ! ! D71 D(4,5,9,8) 174.758 19.3253 91.5871 -DE/DX = 0.0 ! ! D72 D(6,5,9,8) -4.7048 -159.9315 -88.4129 -DE/DX = 0.0 ! ! D73 D(1,6,10,12) 28.0364 0.0 0.0 -DE/DX = 0.0 ! ! D74 D(5,6,10,12) -95.225 -12.4125 -91.5934 -DE/DX = 0.0 ! ! D75 D(11,6,10,12) 146.559 167.8513 88.4066 -DE/DX = 0.0 ! ! D76 D(2,8,9,5) -120.5809 180.0 0.0 -DE/DX = 0.0 ! ! D77 D(6,10,12,1) -87.9602 180.0 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530985 0.491505 -0.619405 2 6 0 1.887645 0.471968 0.040988 3 6 0 2.754476 -0.514164 -0.050330 4 6 0 -2.859889 -0.492805 0.003494 5 6 0 -1.582983 -0.586338 0.307884 6 6 0 -0.635185 0.582002 0.427160 7 1 0 0.467992 1.342657 -1.289553 8 1 0 2.127994 1.339524 0.632377 9 1 0 -1.143123 -1.553473 0.483347 10 1 0 -1.181364 1.508525 0.297754 11 1 0 -0.211630 0.590465 1.426221 12 1 0 0.409053 -0.398906 -1.224115 13 1 0 3.704229 -0.481485 0.448650 14 1 0 2.551034 -1.395518 -0.630556 15 1 0 -3.331042 0.455576 -0.179118 16 1 0 -3.488192 -1.359533 -0.074799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508982 0.000000 3 C 2.505820 1.316128 0.000000 4 C 3.585372 4.844715 5.614664 0.000000 5 C 2.547640 3.638200 4.352824 1.316013 0.000000 6 C 1.569535 2.554585 3.594353 2.506793 1.509160 7 H 1.085138 2.131631 3.195539 4.014435 3.237178 8 H 2.199212 1.077108 2.072372 5.350879 4.193518 9 H 2.863675 3.672008 4.068938 2.074261 1.076854 10 H 2.192635 3.249491 4.438837 2.628565 2.133037 11 H 2.178499 2.517909 3.492592 3.195450 2.125124 12 H 1.083224 2.131934 2.625275 3.493111 2.519992 13 H 3.486679 2.091708 1.073349 6.579205 5.290125 14 H 2.764341 2.092501 1.074632 5.522227 4.315731 15 H 3.887209 5.223352 6.163645 1.074598 2.092478 16 H 4.458332 5.680443 6.299695 1.073365 2.091435 6 7 8 9 10 6 C 0.000000 7 H 2.177774 0.000000 8 H 2.872475 2.539574 0.000000 9 H 2.195771 3.758515 4.369422 0.000000 10 H 1.083283 2.295088 3.330524 3.067855 0.000000 11 H 1.085170 2.898812 2.581689 2.520548 1.748329 12 H 2.186166 1.743789 3.069766 2.580252 2.912698 13 H 4.467883 4.101472 2.415439 4.964593 5.277493 14 H 3.896323 3.502991 3.042107 3.861674 4.819338 15 H 2.766081 4.056186 5.589362 3.043374 2.440742 16 H 3.487288 4.942556 6.271089 2.418365 3.699461 11 12 13 14 15 11 H 0.000000 12 H 2.896272 0.000000 13 H 4.175964 3.696370 0.000000 14 H 3.975773 2.435904 1.824829 0.000000 15 H 3.510846 3.976239 7.125112 6.182974 0.000000 16 H 4.097733 4.175195 7.264702 6.064851 1.824884 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578107 0.451808 -0.614855 2 6 0 1.902970 0.348609 0.100067 3 6 0 2.703111 -0.695353 0.054107 4 6 0 -2.894292 -0.291164 -0.119544 5 6 0 -1.639882 -0.467410 0.237222 6 6 0 -0.619712 0.635162 0.382668 7 1 0 0.600234 1.296434 -1.295769 8 1 0 2.178569 1.205454 0.691695 9 1 0 -1.274652 -1.459865 0.440334 10 1 0 -1.095538 1.594942 0.221689 11 1 0 -0.236538 0.627844 1.397910 12 1 0 0.419516 -0.436073 -1.214763 13 1 0 3.632328 -0.720875 0.590749 14 1 0 2.462915 -1.568329 -0.524730 15 1 0 -3.291719 0.684619 -0.330872 16 1 0 -3.576923 -1.114063 -0.214233 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1530004 1.4954625 1.4219505 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17298 -11.17238 -11.16849 -11.16824 -11.15718 Alpha occ. eigenvalues -- -11.15629 -1.09687 -1.05328 -0.97446 -0.86794 Alpha occ. eigenvalues -- -0.75975 -0.75653 -0.64897 -0.64284 -0.60705 Alpha occ. eigenvalues -- -0.58632 -0.54661 -0.52999 -0.50204 -0.47307 Alpha occ. eigenvalues -- -0.46679 -0.37267 -0.35100 Alpha virt. eigenvalues -- 0.18596 0.19791 0.28377 0.29238 0.30172 Alpha virt. eigenvalues -- 0.30488 0.33408 0.34886 0.34987 0.37753 Alpha virt. eigenvalues -- 0.39316 0.40732 0.43012 0.52414 0.54094 Alpha virt. eigenvalues -- 0.59943 0.60351 0.86406 0.89362 0.94470 Alpha virt. eigenvalues -- 0.95558 0.98177 1.00741 1.03244 1.05677 Alpha virt. eigenvalues -- 1.07483 1.10047 1.11824 1.12476 1.12753 Alpha virt. eigenvalues -- 1.13659 1.19554 1.29865 1.30988 1.34211 Alpha virt. eigenvalues -- 1.34953 1.35828 1.37945 1.39981 1.40543 Alpha virt. eigenvalues -- 1.44248 1.47489 1.61505 1.64413 1.65467 Alpha virt. eigenvalues -- 1.73099 1.77089 2.00014 2.10916 2.28316 Alpha virt. eigenvalues -- 2.53100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.484125 0.265202 -0.080157 0.001087 -0.075842 0.216389 2 C 0.265202 5.273364 0.546577 0.000010 0.004540 -0.078778 3 C -0.080157 0.546577 5.195950 0.000000 -0.000043 0.001482 4 C 0.001087 0.000010 0.000000 5.195571 0.547972 -0.080921 5 C -0.075842 0.004540 -0.000043 0.547972 5.260538 0.271782 6 C 0.216389 -0.078778 0.001482 -0.080921 0.271782 5.479121 7 H 0.385362 -0.047733 0.000896 0.000047 0.002609 -0.042801 8 H -0.040604 0.398445 -0.041093 0.000000 0.000003 -0.000320 9 H -0.000605 0.000269 0.000096 -0.040649 0.398346 -0.041238 10 H -0.037397 0.002460 -0.000022 0.001759 -0.050088 0.391094 11 H -0.048165 -0.002643 0.000759 0.000960 -0.047556 0.386107 12 H 0.393171 -0.050547 0.001552 0.000640 -0.003597 -0.041474 13 H 0.002672 -0.051081 0.395895 0.000000 0.000001 -0.000076 14 H -0.001818 -0.054960 0.399733 0.000000 -0.000004 0.000015 15 H 0.000018 0.000000 0.000000 0.399730 -0.054827 -0.001888 16 H -0.000072 0.000001 0.000000 0.396015 -0.051322 0.002689 7 8 9 10 11 12 1 C 0.385362 -0.040604 -0.000605 -0.037397 -0.048165 0.393171 2 C -0.047733 0.398445 0.000269 0.002460 -0.002643 -0.050547 3 C 0.000896 -0.041093 0.000096 -0.000022 0.000759 0.001552 4 C 0.000047 0.000000 -0.040649 0.001759 0.000960 0.000640 5 C 0.002609 0.000003 0.398346 -0.050088 -0.047556 -0.003597 6 C -0.042801 -0.000320 -0.041238 0.391094 0.386107 -0.041474 7 H 0.496948 -0.000360 0.000012 -0.003401 0.002350 -0.022225 8 H -0.000360 0.460304 0.000004 0.000092 0.001315 0.002207 9 H 0.000012 0.000004 0.457121 0.002272 -0.000417 0.001257 10 H -0.003401 0.000092 0.002272 0.492869 -0.022978 0.001961 11 H 0.002350 0.001315 -0.000417 -0.022978 0.496560 0.002299 12 H -0.022225 0.002207 0.001257 0.001961 0.002299 0.484826 13 H -0.000066 -0.002092 0.000000 0.000001 -0.000016 0.000059 14 H 0.000068 0.002321 0.000020 0.000000 0.000036 0.002400 15 H -0.000003 0.000000 0.002292 0.002426 0.000061 0.000036 16 H 0.000001 0.000000 -0.002064 0.000056 -0.000064 -0.000014 13 14 15 16 1 C 0.002672 -0.001818 0.000018 -0.000072 2 C -0.051081 -0.054960 0.000000 0.000001 3 C 0.395895 0.399733 0.000000 0.000000 4 C 0.000000 0.000000 0.399730 0.396015 5 C 0.000001 -0.000004 -0.054827 -0.051322 6 C -0.000076 0.000015 -0.001888 0.002689 7 H -0.000066 0.000068 -0.000003 0.000001 8 H -0.002092 0.002321 0.000000 0.000000 9 H 0.000000 0.000020 0.002292 -0.002064 10 H 0.000001 0.000000 0.002426 0.000056 11 H -0.000016 0.000036 0.000061 -0.000064 12 H 0.000059 0.002400 0.000036 -0.000014 13 H 0.466589 -0.021606 0.000000 0.000000 14 H -0.021606 0.469714 0.000000 0.000000 15 H 0.000000 0.000000 0.470081 -0.021646 16 H 0.000000 0.000000 -0.021646 0.467010 Mulliken charges: 1 1 C -0.463367 2 C -0.205124 3 C -0.421624 4 C -0.422220 5 C -0.202513 6 C -0.461184 7 H 0.228297 8 H 0.219777 9 H 0.223284 10 H 0.218895 11 H 0.231392 12 H 0.227450 13 H 0.209721 14 H 0.204083 15 H 0.203721 16 H 0.209410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007619 2 C 0.014654 3 C -0.007820 4 C -0.009089 5 C 0.020771 6 C -0.010896 Electronic spatial extent (au): = 871.8542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0465 Y= 0.1979 Z= 0.0110 Tot= 0.2035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2971 YY= -36.7256 ZZ= -41.0828 XY= -0.4520 XZ= 1.8350 YZ= 0.5754 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2619 YY= 2.3095 ZZ= -2.0476 XY= -0.4520 XZ= 1.8350 YZ= 0.5754 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2567 YYY= -0.5587 ZZZ= 0.0580 XYY= -0.9932 XXY= -2.6089 XXZ= 1.8320 XZZ= 2.7339 YZZ= 1.3045 YYZ= -1.0509 XYZ= 2.4229 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.8591 YYYY= -135.1503 ZZZZ= -90.2290 XXXY= -7.3179 XXXZ= 37.2751 YYYX= 0.1689 YYYZ= 0.8574 ZZZX= 1.4548 ZZZY= 1.0187 XXYY= -174.0554 XXZZ= -194.0206 YYZZ= -37.8336 XXYZ= 3.0117 YYXZ= -0.2281 ZZXY= -0.4943 N-N= 2.137621147526D+02 E-N=-9.657084582910D+02 KE= 2.312738849577D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RHF|3-21G|C6H10|MKN112|15-Oct-2015| 0||# opt=qst3 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,0.5309847333,0.4915054577,-0.6194053927|C, 1.8876446062,0.4719681351,0.0409881435|C,2.7544763908,-0.5141642652,-0 .0503295673|C,-2.8598887559,-0.4928052127,0.0034943337|C,-1.5829830442 ,-0.5863376495,0.3078836467|C,-0.6351845015,0.5820015603,0.4271598486| H,0.4679920028,1.342657484,-1.2895528483|H,2.1279943962,1.3395236907,0 .6323774229|H,-1.1431231598,-1.5534727364,0.4833465125|H,-1.1813642071 ,1.5085246246,0.2977540375|H,-0.2116299799,0.5904654198,1.4262214082|H ,0.4090532387,-0.3989064988,-1.2241153995|H,3.7042290585,-0.4814850575 ,0.4486502406|H,2.5510338773,-1.3955175894,-0.6305555204|H,-3.33104229 88,0.4555760558,-0.1791177726|H,-3.4881923566,-1.3595334184,-0.0747990 935||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6869085|RMSD=6.189e-00 9|RMSF=1.349e-005|Dipole=0.0131092,0.078864,0.0046333|Quadrupole=-0.03 47289,1.6510442,-1.6163153,-0.4546368,1.2670471,0.5719575|PG=C01 [X(C6 H10)]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 2 minutes 15.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:03:03 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5309847333,0.4915054577,-0.6194053927 C,0,1.8876446062,0.4719681351,0.0409881435 C,0,2.7544763908,-0.5141642652,-0.0503295673 C,0,-2.8598887559,-0.4928052127,0.0034943337 C,0,-1.5829830442,-0.5863376495,0.3078836467 C,0,-0.6351845015,0.5820015603,0.4271598486 H,0,0.4679920028,1.342657484,-1.2895528483 H,0,2.1279943962,1.3395236907,0.6323774229 H,0,-1.1431231598,-1.5534727364,0.4833465125 H,0,-1.1813642071,1.5085246246,0.2977540375 H,0,-0.2116299799,0.5904654198,1.4262214082 H,0,0.4090532387,-0.3989064988,-1.2241153995 H,0,3.7042290585,-0.4814850575,0.4486502406 H,0,2.5510338773,-1.3955175894,-0.6305555204 H,0,-3.3310422988,0.4555760558,-0.1791177726 H,0,-3.4881923566,-1.3595334184,-0.0747990935 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.509 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5695 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0851 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0832 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3161 calculate D2E/DX2 analytically ! ! R6 R(2,5) 3.6382 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0771 calculate D2E/DX2 analytically ! ! R8 R(3,4) 5.6147 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0733 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0746 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.316 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.0746 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.0734 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5092 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0769 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(6,11) 1.0852 calculate D2E/DX2 analytically ! ! R18 R(8,9) 4.3694 calculate D2E/DX2 analytically ! ! R19 R(10,12) 2.9127 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.1436 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.4279 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.5647 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.8709 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 109.6334 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 107.0654 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.8531 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 34.7371 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 115.4979 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 114.5461 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 119.645 calculate D2E/DX2 analytically ! ! A12 A(5,2,8) 114.0091 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 48.5395 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 121.8512 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 121.8221 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 151.6701 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 79.5715 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 116.3266 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 14.4685 calculate D2E/DX2 analytically ! ! A20 A(3,4,15) 116.1135 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 125.5601 calculate D2E/DX2 analytically ! ! A22 A(5,4,15) 121.8332 calculate D2E/DX2 analytically ! ! A23 A(5,4,16) 121.833 calculate D2E/DX2 analytically ! ! A24 A(15,4,16) 116.3338 calculate D2E/DX2 analytically ! ! A25 A(2,5,4) 152.6169 calculate D2E/DX2 analytically ! ! A26 A(2,5,6) 35.065 calculate D2E/DX2 analytically ! ! A27 A(2,5,9) 83.3126 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 124.9336 calculate D2E/DX2 analytically ! ! A29 A(4,5,9) 119.8577 calculate D2E/DX2 analytically ! ! A30 A(6,5,9) 115.2063 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.6719 calculate D2E/DX2 analytically ! ! A32 A(1,6,10) 110.1375 calculate D2E/DX2 analytically ! ! A33 A(1,6,11) 108.9253 calculate D2E/DX2 analytically ! ! A34 A(5,6,10) 109.6364 calculate D2E/DX2 analytically ! ! A35 A(5,6,11) 108.9007 calculate D2E/DX2 analytically ! ! A36 A(10,6,11) 107.4635 calculate D2E/DX2 analytically ! ! A37 A(2,8,9) 44.0223 calculate D2E/DX2 analytically ! ! A38 A(5,9,8) 73.5435 calculate D2E/DX2 analytically ! ! A39 A(6,10,12) 39.377 calculate D2E/DX2 analytically ! ! A40 A(1,12,10) 39.7787 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 118.563 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 35.2191 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -60.7098 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -120.5192 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 156.1369 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 60.2079 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) -3.416 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,5) -86.7599 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,8) 177.3112 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -121.5197 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,10) 116.4159 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,11) -1.2058 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) 117.2417 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,10) -4.8226 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,11) -122.4444 calculate D2E/DX2 analytically ! ! D16 D(12,1,6,5) 0.4201 calculate D2E/DX2 analytically ! ! D17 D(12,1,6,10) -121.6442 calculate D2E/DX2 analytically ! ! D18 D(12,1,6,11) 120.7341 calculate D2E/DX2 analytically ! ! D19 D(2,1,12,10) 151.1547 calculate D2E/DX2 analytically ! ! D20 D(6,1,12,10) 27.6848 calculate D2E/DX2 analytically ! ! D21 D(7,1,12,10) -90.2672 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -32.8768 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,13) -179.3774 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,14) 0.7645 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,4) 5.6003 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,13) -140.9004 calculate D2E/DX2 analytically ! ! D27 D(5,2,3,14) 39.2415 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,4) 146.368 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,13) -0.1326 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,14) -179.9907 calculate D2E/DX2 analytically ! ! D31 D(1,2,5,4) -20.928 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,6) -75.2361 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,9) 128.7817 calculate D2E/DX2 analytically ! ! D34 D(3,2,5,4) -137.282 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,6) 168.4099 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,9) 12.4277 calculate D2E/DX2 analytically ! ! D37 D(8,2,5,4) 79.7128 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,6) 25.4046 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,9) -130.5776 calculate D2E/DX2 analytically ! ! D40 D(1,2,8,9) 53.8656 calculate D2E/DX2 analytically ! ! D41 D(3,2,8,9) -125.4478 calculate D2E/DX2 analytically ! ! D42 D(5,2,8,9) 15.517 calculate D2E/DX2 analytically ! ! D43 D(2,3,4,5) -100.8204 calculate D2E/DX2 analytically ! ! D44 D(2,3,4,15) 16.0094 calculate D2E/DX2 analytically ! ! D45 D(2,3,4,16) 179.2864 calculate D2E/DX2 analytically ! ! D46 D(13,3,4,5) -19.7315 calculate D2E/DX2 analytically ! ! D47 D(13,3,4,15) 97.0982 calculate D2E/DX2 analytically ! ! D48 D(13,3,4,16) -99.6247 calculate D2E/DX2 analytically ! ! D49 D(14,3,4,5) 107.7754 calculate D2E/DX2 analytically ! ! D50 D(14,3,4,15) -135.3948 calculate D2E/DX2 analytically ! ! D51 D(14,3,4,16) 27.8822 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,2) 35.3769 calculate D2E/DX2 analytically ! ! D53 D(3,4,5,6) 70.0675 calculate D2E/DX2 analytically ! ! D54 D(3,4,5,9) -109.3396 calculate D2E/DX2 analytically ! ! D55 D(15,4,5,2) -35.2055 calculate D2E/DX2 analytically ! ! D56 D(15,4,5,6) -0.5149 calculate D2E/DX2 analytically ! ! D57 D(15,4,5,9) -179.922 calculate D2E/DX2 analytically ! ! D58 D(16,4,5,2) 144.872 calculate D2E/DX2 analytically ! ! D59 D(16,4,5,6) 179.5626 calculate D2E/DX2 analytically ! ! D60 D(16,4,5,9) 0.1554 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,1) 34.7527 calculate D2E/DX2 analytically ! ! D62 D(2,5,6,10) 157.1048 calculate D2E/DX2 analytically ! ! D63 D(2,5,6,11) -85.5757 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,1) -118.1408 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,10) 4.2113 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,11) 121.5307 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 61.2909 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,10) -176.357 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,11) -59.0375 calculate D2E/DX2 analytically ! ! D70 D(2,5,9,8) 10.2729 calculate D2E/DX2 analytically ! ! D71 D(4,5,9,8) 174.758 calculate D2E/DX2 analytically ! ! D72 D(6,5,9,8) -4.7048 calculate D2E/DX2 analytically ! ! D73 D(1,6,10,12) 28.0364 calculate D2E/DX2 analytically ! ! D74 D(5,6,10,12) -95.225 calculate D2E/DX2 analytically ! ! D75 D(11,6,10,12) 146.559 calculate D2E/DX2 analytically ! ! D76 D(2,8,9,5) -120.5809 calculate D2E/DX2 analytically ! ! D77 D(6,10,12,1) -87.9602 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 0.530985 0.491505 -0.619405 2 6 0 1.887645 0.471968 0.040988 3 6 0 2.754476 -0.514164 -0.050330 4 6 0 -2.859889 -0.492805 0.003494 5 6 0 -1.582983 -0.586338 0.307884 6 6 0 -0.635185 0.582002 0.427160 7 1 0 0.467992 1.342657 -1.289553 8 1 0 2.127994 1.339524 0.632377 9 1 0 -1.143123 -1.553473 0.483347 10 1 0 -1.181364 1.508525 0.297754 11 1 0 -0.211630 0.590465 1.426221 12 1 0 0.409053 -0.398906 -1.224115 13 1 0 3.704229 -0.481485 0.448650 14 1 0 2.551034 -1.395518 -0.630556 15 1 0 -3.331042 0.455576 -0.179118 16 1 0 -3.488192 -1.359533 -0.074799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508982 0.000000 3 C 2.505820 1.316128 0.000000 4 C 3.585372 4.844715 5.614664 0.000000 5 C 2.547640 3.638200 4.352824 1.316013 0.000000 6 C 1.569535 2.554585 3.594353 2.506793 1.509160 7 H 1.085138 2.131631 3.195539 4.014435 3.237178 8 H 2.199212 1.077108 2.072372 5.350879 4.193518 9 H 2.863675 3.672008 4.068938 2.074261 1.076854 10 H 2.192635 3.249491 4.438837 2.628565 2.133037 11 H 2.178499 2.517909 3.492592 3.195450 2.125124 12 H 1.083224 2.131934 2.625275 3.493111 2.519992 13 H 3.486679 2.091708 1.073349 6.579205 5.290125 14 H 2.764341 2.092501 1.074632 5.522227 4.315731 15 H 3.887209 5.223352 6.163645 1.074598 2.092478 16 H 4.458332 5.680443 6.299695 1.073365 2.091435 6 7 8 9 10 6 C 0.000000 7 H 2.177774 0.000000 8 H 2.872475 2.539574 0.000000 9 H 2.195771 3.758515 4.369422 0.000000 10 H 1.083283 2.295088 3.330524 3.067855 0.000000 11 H 1.085170 2.898812 2.581689 2.520548 1.748329 12 H 2.186166 1.743789 3.069766 2.580252 2.912698 13 H 4.467883 4.101472 2.415439 4.964593 5.277493 14 H 3.896323 3.502991 3.042107 3.861674 4.819338 15 H 2.766081 4.056186 5.589362 3.043374 2.440742 16 H 3.487288 4.942556 6.271089 2.418365 3.699461 11 12 13 14 15 11 H 0.000000 12 H 2.896272 0.000000 13 H 4.175964 3.696370 0.000000 14 H 3.975773 2.435904 1.824829 0.000000 15 H 3.510846 3.976239 7.125112 6.182974 0.000000 16 H 4.097733 4.175195 7.264702 6.064851 1.824884 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578107 0.451808 -0.614855 2 6 0 1.902970 0.348609 0.100067 3 6 0 2.703111 -0.695353 0.054107 4 6 0 -2.894292 -0.291164 -0.119544 5 6 0 -1.639882 -0.467410 0.237222 6 6 0 -0.619712 0.635162 0.382668 7 1 0 0.600234 1.296434 -1.295769 8 1 0 2.178569 1.205454 0.691695 9 1 0 -1.274652 -1.459865 0.440334 10 1 0 -1.095538 1.594942 0.221689 11 1 0 -0.236538 0.627844 1.397910 12 1 0 0.419516 -0.436073 -1.214763 13 1 0 3.632328 -0.720875 0.590749 14 1 0 2.462915 -1.568329 -0.524730 15 1 0 -3.291719 0.684619 -0.330872 16 1 0 -3.576923 -1.114063 -0.214233 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1530004 1.4954625 1.4219505 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7621147526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722454. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686908510 A.U. after 1 cycles NFock= 1 Conv=0.96D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4697747. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D+01 2.55D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.88D-01 1.73D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.80D-01 1.52D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.90D-03 1.22D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.23D-04 4.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 9.42D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.09D-07 1.05D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.28D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.92D-11 1.22D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-13 1.59D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.90D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698115. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 5.22D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-05 6.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.86D-10 3.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-12 2.70D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. Isotropic polarizability for W= 0.000000 57.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17298 -11.17238 -11.16849 -11.16824 -11.15718 Alpha occ. eigenvalues -- -11.15629 -1.09687 -1.05328 -0.97446 -0.86794 Alpha occ. eigenvalues -- -0.75975 -0.75653 -0.64897 -0.64284 -0.60705 Alpha occ. eigenvalues -- -0.58632 -0.54661 -0.52999 -0.50204 -0.47307 Alpha occ. eigenvalues -- -0.46679 -0.37267 -0.35100 Alpha virt. eigenvalues -- 0.18596 0.19791 0.28377 0.29238 0.30172 Alpha virt. eigenvalues -- 0.30488 0.33408 0.34886 0.34987 0.37753 Alpha virt. eigenvalues -- 0.39316 0.40732 0.43012 0.52414 0.54094 Alpha virt. eigenvalues -- 0.59943 0.60351 0.86406 0.89362 0.94470 Alpha virt. eigenvalues -- 0.95558 0.98177 1.00741 1.03244 1.05677 Alpha virt. eigenvalues -- 1.07483 1.10047 1.11824 1.12476 1.12753 Alpha virt. eigenvalues -- 1.13659 1.19554 1.29865 1.30988 1.34211 Alpha virt. eigenvalues -- 1.34953 1.35828 1.37945 1.39981 1.40543 Alpha virt. eigenvalues -- 1.44248 1.47489 1.61505 1.64413 1.65467 Alpha virt. eigenvalues -- 1.73099 1.77089 2.00014 2.10916 2.28316 Alpha virt. eigenvalues -- 2.53100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.484125 0.265202 -0.080157 0.001087 -0.075842 0.216389 2 C 0.265202 5.273364 0.546577 0.000010 0.004540 -0.078778 3 C -0.080157 0.546577 5.195950 0.000000 -0.000043 0.001482 4 C 0.001087 0.000010 0.000000 5.195571 0.547972 -0.080921 5 C -0.075842 0.004540 -0.000043 0.547972 5.260538 0.271782 6 C 0.216389 -0.078778 0.001482 -0.080921 0.271782 5.479121 7 H 0.385362 -0.047733 0.000896 0.000047 0.002609 -0.042801 8 H -0.040604 0.398445 -0.041093 0.000000 0.000003 -0.000320 9 H -0.000605 0.000269 0.000096 -0.040649 0.398346 -0.041238 10 H -0.037397 0.002460 -0.000022 0.001759 -0.050088 0.391094 11 H -0.048165 -0.002643 0.000759 0.000960 -0.047556 0.386107 12 H 0.393171 -0.050547 0.001552 0.000640 -0.003597 -0.041474 13 H 0.002672 -0.051081 0.395895 0.000000 0.000001 -0.000076 14 H -0.001818 -0.054960 0.399733 0.000000 -0.000004 0.000015 15 H 0.000018 0.000000 0.000000 0.399730 -0.054827 -0.001888 16 H -0.000072 0.000001 0.000000 0.396015 -0.051322 0.002689 7 8 9 10 11 12 1 C 0.385362 -0.040604 -0.000605 -0.037397 -0.048165 0.393171 2 C -0.047733 0.398445 0.000269 0.002460 -0.002643 -0.050547 3 C 0.000896 -0.041093 0.000096 -0.000022 0.000759 0.001552 4 C 0.000047 0.000000 -0.040649 0.001759 0.000960 0.000640 5 C 0.002609 0.000003 0.398346 -0.050088 -0.047556 -0.003597 6 C -0.042801 -0.000320 -0.041238 0.391094 0.386107 -0.041474 7 H 0.496948 -0.000360 0.000012 -0.003401 0.002350 -0.022225 8 H -0.000360 0.460304 0.000004 0.000092 0.001315 0.002207 9 H 0.000012 0.000004 0.457121 0.002272 -0.000417 0.001257 10 H -0.003401 0.000092 0.002272 0.492869 -0.022978 0.001961 11 H 0.002350 0.001315 -0.000417 -0.022978 0.496560 0.002299 12 H -0.022225 0.002207 0.001257 0.001961 0.002299 0.484826 13 H -0.000066 -0.002092 0.000000 0.000001 -0.000016 0.000059 14 H 0.000068 0.002321 0.000020 0.000000 0.000036 0.002400 15 H -0.000003 0.000000 0.002292 0.002426 0.000061 0.000036 16 H 0.000001 0.000000 -0.002064 0.000056 -0.000064 -0.000014 13 14 15 16 1 C 0.002672 -0.001818 0.000018 -0.000072 2 C -0.051081 -0.054960 0.000000 0.000001 3 C 0.395895 0.399733 0.000000 0.000000 4 C 0.000000 0.000000 0.399730 0.396015 5 C 0.000001 -0.000004 -0.054827 -0.051322 6 C -0.000076 0.000015 -0.001888 0.002689 7 H -0.000066 0.000068 -0.000003 0.000001 8 H -0.002092 0.002321 0.000000 0.000000 9 H 0.000000 0.000020 0.002292 -0.002064 10 H 0.000001 0.000000 0.002426 0.000056 11 H -0.000016 0.000036 0.000061 -0.000064 12 H 0.000059 0.002400 0.000036 -0.000014 13 H 0.466589 -0.021606 0.000000 0.000000 14 H -0.021606 0.469714 0.000000 0.000000 15 H 0.000000 0.000000 0.470081 -0.021646 16 H 0.000000 0.000000 -0.021646 0.467010 Mulliken charges: 1 1 C -0.463367 2 C -0.205124 3 C -0.421624 4 C -0.422220 5 C -0.202513 6 C -0.461184 7 H 0.228297 8 H 0.219777 9 H 0.223284 10 H 0.218895 11 H 0.231392 12 H 0.227450 13 H 0.209721 14 H 0.204083 15 H 0.203721 16 H 0.209410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007619 2 C 0.014654 3 C -0.007820 4 C -0.009089 5 C 0.020771 6 C -0.010896 APT charges: 1 1 C 0.078358 2 C 0.038681 3 C -0.147007 4 C -0.141285 5 C 0.026031 6 C 0.079686 7 H -0.033950 8 H 0.009034 9 H 0.016012 10 H -0.034022 11 H -0.014119 12 H -0.012704 13 H 0.032227 14 H 0.036790 15 H 0.036149 16 H 0.030119 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031704 2 C 0.047715 3 C -0.077989 4 C -0.075018 5 C 0.042043 6 C 0.031545 Electronic spatial extent (au): = 871.8542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0465 Y= 0.1979 Z= 0.0110 Tot= 0.2035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2971 YY= -36.7256 ZZ= -41.0828 XY= -0.4520 XZ= 1.8350 YZ= 0.5754 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2619 YY= 2.3095 ZZ= -2.0476 XY= -0.4520 XZ= 1.8350 YZ= 0.5754 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2567 YYY= -0.5587 ZZZ= 0.0580 XYY= -0.9932 XXY= -2.6089 XXZ= 1.8320 XZZ= 2.7339 YZZ= 1.3045 YYZ= -1.0509 XYZ= 2.4229 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.8590 YYYY= -135.1503 ZZZZ= -90.2290 XXXY= -7.3179 XXXZ= 37.2751 YYYX= 0.1689 YYYZ= 0.8574 ZZZX= 1.4548 ZZZY= 1.0187 XXYY= -174.0554 XXZZ= -194.0206 YYZZ= -37.8336 XXYZ= 3.0117 YYXZ= -0.2281 ZZXY= -0.4943 N-N= 2.137621147526D+02 E-N=-9.657084584444D+02 KE= 2.312738850022D+02 Exact polarizability: 80.952 -9.605 56.081 9.570 1.822 35.066 Approx polarizability: 58.846 -8.665 50.795 8.374 1.764 31.524 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -100.5779 -2.6659 -1.8428 -1.1120 -0.0007 -0.0002 Low frequencies --- -0.0001 91.6545 105.4964 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.7495231 1.1964298 4.2222800 Diagonal vibrational hyperpolarizability: 3.3398151 7.6974418 -16.4462423 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 -- -100.5779 91.6540 105.4963 Red. masses -- 2.4423 2.3475 2.4213 Frc consts -- 0.0146 0.0116 0.0159 IR Inten -- 0.1006 0.0455 0.0138 Raman Activ -- 1.2111 4.5610 10.6625 Depolar (P) -- 0.7333 0.7491 0.7426 Depolar (U) -- 0.8461 0.8566 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.15 -0.02 0.05 0.07 -0.07 0.05 -0.08 0.02 2 6 -0.04 -0.07 0.07 0.02 0.04 -0.02 -0.02 -0.09 0.15 3 6 -0.10 -0.11 -0.03 -0.07 -0.03 0.13 0.18 0.08 -0.08 4 6 0.07 -0.15 0.03 -0.06 0.01 0.19 -0.10 0.03 0.10 5 6 0.09 0.02 0.04 0.04 -0.04 -0.18 -0.06 0.02 -0.06 6 6 -0.04 0.15 -0.09 0.03 -0.05 -0.08 -0.05 0.03 -0.12 7 1 0.18 0.25 0.11 0.05 0.12 0.00 0.16 -0.11 -0.02 8 1 -0.03 -0.19 0.23 0.06 0.08 -0.09 -0.22 -0.20 0.41 9 1 0.19 0.08 0.15 0.12 -0.09 -0.53 -0.04 0.02 -0.11 10 1 -0.15 0.07 -0.26 0.01 -0.03 0.02 -0.03 0.01 -0.27 11 1 -0.08 0.37 -0.07 0.02 -0.15 -0.07 -0.14 0.15 -0.09 12 1 -0.03 0.26 -0.16 0.09 0.11 -0.14 0.08 -0.10 0.03 13 1 -0.14 -0.25 0.03 -0.10 -0.06 0.19 0.13 0.10 0.00 14 1 -0.11 -0.01 -0.19 -0.11 -0.07 0.20 0.39 0.19 -0.34 15 1 -0.03 -0.21 -0.07 -0.15 0.05 0.56 -0.13 0.04 0.16 16 1 0.15 -0.22 0.12 -0.05 0.01 0.14 -0.12 0.03 0.18 4 5 6 A A A Frequencies -- 311.4490 364.9135 434.3693 Red. masses -- 1.9951 2.1324 2.0622 Frc consts -- 0.1140 0.1673 0.2292 IR Inten -- 1.1921 0.2593 0.0597 Raman Activ -- 6.9883 5.8490 5.1589 Depolar (P) -- 0.7087 0.6173 0.2122 Depolar (U) -- 0.8295 0.7634 0.3501 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.15 0.10 0.11 0.02 0.03 -0.07 0.08 2 6 0.12 0.02 -0.01 0.15 0.05 -0.01 0.01 0.12 0.10 3 6 0.03 -0.05 -0.05 0.05 -0.03 0.00 -0.14 0.02 -0.08 4 6 -0.07 -0.09 -0.01 -0.11 0.00 0.00 0.08 0.08 0.02 5 6 -0.02 0.08 -0.09 -0.13 -0.07 0.06 0.06 -0.11 -0.01 6 6 -0.06 0.11 0.04 -0.05 -0.08 -0.07 -0.02 -0.04 -0.07 7 1 0.00 -0.17 -0.02 0.11 0.25 0.20 -0.04 -0.23 -0.12 8 1 0.33 0.12 -0.26 0.29 0.08 -0.13 0.08 0.11 0.07 9 1 0.12 0.09 -0.26 -0.28 -0.06 0.37 0.01 -0.12 0.00 10 1 -0.02 0.12 -0.07 -0.09 -0.11 -0.13 -0.12 -0.13 -0.29 11 1 -0.18 0.13 0.09 -0.11 0.01 -0.04 -0.13 0.20 -0.03 12 1 -0.01 -0.13 0.29 0.17 0.23 -0.18 0.17 -0.22 0.26 13 1 0.18 -0.03 -0.31 0.11 -0.08 -0.10 -0.05 -0.21 -0.24 14 1 -0.21 -0.13 0.18 -0.10 -0.07 0.11 -0.41 0.13 -0.12 15 1 -0.29 -0.15 0.15 0.04 0.00 -0.31 0.29 0.17 0.05 16 1 0.10 -0.23 -0.11 -0.24 0.08 0.25 -0.09 0.23 0.02 7 8 9 A A A Frequencies -- 476.3214 683.0610 750.8915 Red. masses -- 1.7293 1.5044 1.5099 Frc consts -- 0.2312 0.4135 0.5016 IR Inten -- 1.9732 2.7060 25.4789 Raman Activ -- 1.8540 14.7470 6.5950 Depolar (P) -- 0.7486 0.5179 0.7473 Depolar (U) -- 0.8562 0.6824 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.04 0.03 0.01 -0.06 -0.06 0.04 0.05 2 6 -0.02 -0.09 -0.06 0.10 0.06 -0.06 0.06 0.02 -0.09 3 6 0.09 -0.01 0.03 0.02 -0.03 0.02 0.03 -0.03 0.01 4 6 0.08 0.07 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 5 6 0.05 -0.10 0.01 -0.06 -0.04 0.10 0.05 -0.03 -0.12 6 6 -0.11 0.03 0.00 -0.04 0.03 0.05 -0.06 0.03 0.03 7 1 0.01 0.13 0.18 -0.11 -0.07 -0.16 -0.20 -0.12 -0.14 8 1 0.06 0.01 -0.23 -0.03 -0.09 0.20 0.00 -0.11 0.13 9 1 0.07 -0.12 -0.15 0.00 -0.08 -0.19 0.02 0.03 0.18 10 1 -0.28 -0.10 -0.25 -0.10 -0.04 -0.13 -0.09 0.03 0.12 11 1 -0.18 0.32 0.03 0.00 0.25 0.03 -0.18 -0.10 0.08 12 1 -0.18 0.15 -0.11 0.04 -0.08 0.07 -0.11 -0.10 0.26 13 1 0.15 0.26 -0.07 -0.21 -0.29 0.39 -0.18 -0.14 0.37 14 1 0.17 -0.18 0.25 0.13 0.13 -0.27 0.22 0.04 -0.18 15 1 0.24 0.18 0.20 -0.06 0.06 0.29 0.17 0.00 -0.28 16 1 -0.05 0.20 -0.21 0.03 -0.01 -0.48 -0.15 0.10 0.50 10 11 12 A A A Frequencies -- 884.3804 956.5797 1030.3853 Red. masses -- 1.6565 2.6975 1.8346 Frc consts -- 0.7634 1.4543 1.1476 IR Inten -- 3.9404 0.5867 4.4778 Raman Activ -- 8.2874 2.1529 15.2859 Depolar (P) -- 0.2925 0.7017 0.2710 Depolar (U) -- 0.4526 0.8247 0.4264 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.12 -0.15 -0.06 -0.06 -0.07 0.14 0.10 2 6 -0.02 0.02 -0.11 0.11 0.05 0.06 -0.01 -0.01 0.00 3 6 -0.05 0.03 -0.01 0.08 -0.02 0.04 -0.02 -0.04 -0.03 4 6 0.00 0.02 0.00 0.10 0.05 0.02 0.02 0.03 0.01 5 6 0.02 0.07 -0.03 0.05 0.15 0.03 0.00 0.03 0.05 6 6 0.07 -0.09 0.02 -0.18 -0.13 -0.07 0.05 -0.10 -0.14 7 1 -0.09 0.17 0.43 -0.24 0.13 0.17 -0.19 -0.14 -0.24 8 1 -0.13 -0.01 -0.02 0.01 0.09 0.05 0.28 -0.17 0.11 9 1 -0.10 0.02 -0.03 0.08 0.16 -0.01 -0.13 -0.03 -0.02 10 1 0.11 -0.15 -0.47 -0.12 -0.08 0.08 -0.03 -0.12 -0.03 11 1 -0.20 0.31 0.12 -0.08 -0.26 -0.11 0.07 -0.09 -0.15 12 1 0.03 0.14 -0.20 -0.01 0.08 -0.31 0.10 -0.10 0.41 13 1 -0.20 0.01 0.25 0.12 -0.42 -0.05 -0.07 0.32 0.09 14 1 0.08 0.05 -0.09 -0.22 0.13 -0.08 0.32 -0.21 0.09 15 1 -0.21 -0.08 -0.06 -0.17 -0.06 0.01 -0.20 -0.06 0.02 16 1 0.16 -0.13 0.12 0.39 -0.18 0.00 0.26 -0.15 -0.19 13 14 15 A A A Frequencies -- 1054.5156 1072.8949 1110.3923 Red. masses -- 2.5959 1.5901 1.2486 Frc consts -- 1.7007 1.0784 0.9071 IR Inten -- 1.4834 1.1554 91.4318 Raman Activ -- 7.9112 8.0216 1.3398 Depolar (P) -- 0.6736 0.2822 0.7177 Depolar (U) -- 0.8050 0.4402 0.8357 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.04 -0.01 -0.04 -0.05 0.13 0.00 0.00 -0.01 2 6 -0.06 -0.02 -0.06 0.02 0.02 -0.04 0.00 0.00 0.00 3 6 -0.09 0.01 -0.05 0.00 0.02 -0.02 -0.01 -0.01 0.02 4 6 0.06 0.02 0.03 -0.02 -0.06 0.02 -0.04 0.02 0.14 5 6 0.02 0.06 0.03 -0.02 0.00 0.03 0.01 -0.01 -0.02 6 6 -0.24 -0.03 0.03 0.01 0.05 -0.14 0.00 0.00 0.02 7 1 0.29 -0.04 -0.02 0.04 0.07 0.28 0.01 0.00 -0.01 8 1 0.06 -0.06 -0.06 -0.01 0.03 -0.04 -0.01 0.02 -0.03 9 1 0.12 0.12 0.10 0.28 0.12 0.08 0.05 -0.05 -0.30 10 1 -0.12 0.06 0.24 0.29 0.24 0.17 -0.04 -0.02 0.00 11 1 -0.25 -0.35 0.04 0.07 -0.33 -0.16 -0.02 0.04 0.02 12 1 0.38 -0.07 0.01 -0.03 0.10 -0.10 -0.01 0.00 0.00 13 1 -0.19 0.37 0.14 -0.15 -0.10 0.24 0.04 0.00 -0.07 14 1 0.24 -0.13 0.05 0.00 0.01 -0.01 0.02 0.05 -0.08 15 1 0.04 0.01 0.04 0.34 0.10 0.08 0.18 -0.09 -0.79 16 1 0.15 -0.04 -0.11 -0.23 0.17 -0.34 0.14 -0.06 -0.42 16 17 18 A A A Frequencies -- 1110.9732 1165.5353 1170.6863 Red. masses -- 1.2455 1.1860 1.2275 Frc consts -- 0.9057 0.9492 0.9912 IR Inten -- 61.8605 1.8135 2.1120 Raman Activ -- 1.7230 2.5390 8.3149 Depolar (P) -- 0.7059 0.7393 0.6774 Depolar (U) -- 0.8276 0.8501 0.8077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 2 6 0.01 0.01 -0.02 0.05 0.04 -0.07 -0.02 -0.02 0.02 3 6 -0.07 -0.06 0.11 -0.03 -0.03 0.05 0.02 0.01 0.00 4 6 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.02 0.06 5 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.03 -0.02 -0.11 6 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.02 7 1 -0.02 0.02 0.04 -0.16 0.02 0.02 0.04 -0.01 -0.04 8 1 0.14 0.12 -0.25 -0.30 -0.31 0.60 0.01 0.10 -0.16 9 1 0.03 0.03 0.05 0.04 0.08 0.21 -0.24 0.05 0.73 10 1 0.04 0.02 0.00 0.08 0.03 -0.06 -0.02 -0.02 -0.04 11 1 0.00 -0.04 -0.02 -0.08 -0.01 0.04 -0.06 -0.01 0.04 12 1 -0.01 0.01 0.00 0.06 0.01 -0.05 -0.09 -0.01 0.04 13 1 0.21 0.18 -0.35 0.23 0.23 -0.39 -0.02 -0.12 0.07 14 1 0.38 0.32 -0.64 -0.05 -0.10 0.16 -0.05 0.06 -0.04 15 1 0.01 0.02 0.11 0.09 0.03 0.06 -0.09 0.01 0.17 16 1 -0.04 0.02 0.02 -0.05 0.04 -0.16 0.16 -0.07 -0.47 19 20 21 A A A Frequencies -- 1219.1648 1276.9979 1389.4603 Red. masses -- 1.4878 1.7673 1.2701 Frc consts -- 1.3029 1.6981 1.4447 IR Inten -- 6.2246 1.1736 0.6697 Raman Activ -- 6.3067 1.2585 8.4390 Depolar (P) -- 0.3706 0.5021 0.7030 Depolar (U) -- 0.5408 0.6686 0.8256 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.09 0.06 0.12 0.01 -0.03 -0.02 0.01 2 6 -0.01 -0.02 -0.11 -0.08 -0.07 -0.05 0.05 0.02 0.00 3 6 0.02 0.02 0.05 0.07 0.02 0.04 -0.03 0.01 -0.01 4 6 0.03 0.06 -0.01 -0.01 -0.06 -0.01 -0.03 -0.05 0.00 5 6 -0.01 -0.07 0.03 0.00 0.11 0.03 0.03 0.09 -0.02 6 6 -0.01 0.04 -0.07 0.01 -0.12 0.00 0.02 -0.07 0.01 7 1 0.39 -0.07 -0.01 -0.06 -0.07 -0.23 0.52 -0.05 -0.01 8 1 -0.43 -0.01 0.07 -0.28 0.08 -0.17 0.03 -0.02 0.08 9 1 -0.23 -0.17 -0.09 0.26 0.19 -0.06 0.05 0.12 0.04 10 1 -0.18 0.01 0.24 0.09 -0.12 -0.20 -0.52 -0.31 0.10 11 1 0.08 -0.16 -0.10 -0.33 -0.04 0.13 0.31 0.16 -0.10 12 1 -0.23 0.03 0.14 -0.08 -0.06 0.31 -0.27 0.02 0.02 13 1 0.11 -0.19 -0.13 0.13 -0.31 -0.10 -0.06 0.11 0.05 14 1 -0.24 0.16 -0.06 -0.26 0.15 -0.03 0.03 0.00 -0.01 15 1 -0.27 -0.07 -0.02 0.25 0.07 0.07 0.12 0.03 0.02 16 1 0.25 -0.14 0.09 -0.21 0.12 -0.06 -0.21 0.10 -0.06 22 23 24 A A A Frequencies -- 1406.6401 1457.2518 1464.5760 Red. masses -- 1.1561 1.2574 1.2671 Frc consts -- 1.3477 1.5732 1.6013 IR Inten -- 0.4092 2.8669 0.5865 Raman Activ -- 25.0664 22.3200 22.9281 Depolar (P) -- 0.6275 0.5180 0.3938 Depolar (U) -- 0.7711 0.6825 0.5651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.05 0.07 -0.02 0.00 0.00 0.01 0.00 2 6 -0.06 -0.03 -0.04 0.01 0.04 0.05 0.01 0.01 0.01 3 6 0.04 0.00 0.02 0.00 -0.07 -0.04 0.00 -0.01 -0.01 4 6 -0.03 0.00 0.00 -0.01 -0.01 0.00 -0.07 0.09 -0.03 5 6 0.02 0.01 -0.03 0.01 0.02 0.01 0.03 -0.09 0.02 6 6 -0.03 0.01 0.01 0.05 0.04 -0.04 0.01 -0.02 0.01 7 1 -0.28 0.03 0.07 -0.47 0.07 0.10 0.08 -0.02 -0.03 8 1 -0.06 -0.02 -0.06 -0.48 0.34 -0.15 -0.06 0.05 -0.01 9 1 0.06 0.04 0.07 -0.04 -0.01 -0.01 0.81 0.23 0.19 10 1 -0.21 -0.06 0.11 -0.41 -0.14 0.21 0.01 -0.04 -0.04 11 1 0.53 0.21 -0.20 -0.14 -0.07 0.03 0.00 0.00 0.01 12 1 0.64 -0.07 -0.01 -0.14 0.01 0.02 -0.07 0.01 0.01 13 1 0.06 -0.17 -0.04 -0.01 0.04 -0.01 -0.01 0.02 0.00 14 1 -0.06 0.04 -0.02 0.22 -0.19 0.05 0.03 -0.03 0.01 15 1 -0.04 -0.01 -0.03 -0.03 -0.01 0.01 -0.43 -0.07 -0.11 16 1 -0.08 0.04 0.00 -0.06 0.04 -0.04 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1473.4049 1499.6483 1614.2270 Red. masses -- 1.2654 1.2506 1.1791 Frc consts -- 1.6185 1.6571 1.8103 IR Inten -- 0.4878 0.6020 1.1652 Raman Activ -- 8.9745 10.2815 30.7213 Depolar (P) -- 0.6148 0.5193 0.3776 Depolar (U) -- 0.7614 0.6836 0.5481 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.01 0.09 0.02 0.01 0.02 -0.01 -0.01 2 6 -0.02 -0.06 -0.02 0.02 0.00 0.02 -0.06 0.05 -0.01 3 6 0.00 0.08 0.03 -0.01 -0.01 -0.01 0.00 0.02 0.01 4 6 -0.02 0.01 -0.01 0.00 0.00 0.01 0.02 -0.01 0.01 5 6 0.01 0.00 0.01 0.00 0.00 -0.02 0.08 0.01 0.02 6 6 0.03 0.03 -0.04 -0.10 -0.05 0.01 -0.02 0.01 0.00 7 1 -0.46 0.05 0.10 -0.26 0.03 0.02 0.06 0.05 0.07 8 1 0.50 -0.33 0.11 -0.11 0.07 -0.01 0.17 -0.07 0.07 9 1 0.07 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.10 -0.05 10 1 -0.31 -0.11 0.17 0.35 0.14 -0.15 0.06 0.01 -0.14 11 1 -0.08 -0.06 0.01 0.55 0.17 -0.24 0.02 -0.15 -0.02 12 1 -0.31 0.03 0.00 -0.55 0.05 0.14 -0.11 -0.03 0.07 13 1 0.00 0.06 0.01 -0.02 0.09 0.01 0.09 -0.43 -0.16 14 1 -0.28 0.21 -0.04 -0.01 -0.02 0.02 0.35 -0.17 0.12 15 1 -0.08 -0.01 -0.01 0.05 0.01 -0.02 -0.39 -0.19 -0.09 16 1 -0.05 0.03 -0.03 0.04 -0.03 0.04 -0.37 0.31 -0.13 28 29 30 A A A Frequencies -- 1617.0265 1651.2834 1659.0955 Red. masses -- 1.1805 1.0814 1.0926 Frc consts -- 1.8187 1.7373 1.7719 IR Inten -- 2.6245 1.1536 15.1076 Raman Activ -- 8.5465 13.1685 10.1464 Depolar (P) -- 0.7487 0.7486 0.7495 Depolar (U) -- 0.8563 0.8562 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.02 0.00 0.05 -0.02 0.00 -0.06 2 6 0.06 -0.05 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 3 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.07 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.00 6 6 -0.02 0.00 0.00 -0.01 -0.05 -0.03 -0.01 -0.04 -0.04 7 1 -0.03 -0.07 -0.11 -0.05 -0.31 -0.35 0.11 0.32 0.37 8 1 -0.18 0.08 -0.07 0.04 -0.01 0.00 -0.02 0.00 0.01 9 1 -0.17 -0.09 -0.04 -0.03 -0.01 0.01 -0.01 -0.01 0.01 10 1 0.09 0.04 -0.07 0.14 0.13 0.46 0.17 0.14 0.43 11 1 -0.02 -0.08 0.00 -0.16 0.47 0.05 -0.17 0.44 0.04 12 1 0.11 0.04 -0.08 -0.05 0.28 -0.39 0.03 -0.31 0.41 13 1 -0.10 0.46 0.17 0.02 -0.11 -0.04 -0.01 0.05 0.01 14 1 -0.38 0.18 -0.14 0.10 -0.04 0.03 -0.04 0.02 -0.01 15 1 -0.37 -0.18 -0.08 -0.06 -0.03 0.00 -0.08 -0.04 -0.01 16 1 -0.35 0.29 -0.12 -0.06 0.05 -0.02 -0.06 0.05 -0.03 31 32 33 A A A Frequencies -- 1854.9537 1857.7902 3205.5497 Red. masses -- 4.0082 4.0427 1.0606 Frc consts -- 8.1259 8.2208 6.4212 IR Inten -- 2.7165 17.1149 32.2609 Raman Activ -- 51.4857 4.1674 20.5644 Depolar (P) -- 0.1359 0.6999 0.6291 Depolar (U) -- 0.2394 0.8234 0.7723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.03 -0.02 0.01 0.00 -0.02 0.04 2 6 0.20 -0.21 0.02 -0.18 0.18 -0.01 0.00 0.00 0.00 3 6 -0.17 0.21 0.00 0.15 -0.18 0.00 0.00 0.00 0.00 4 6 0.22 -0.02 0.06 0.25 -0.03 0.07 0.00 0.00 0.00 5 6 -0.24 0.00 -0.07 -0.28 0.00 -0.08 0.00 0.00 0.00 6 6 0.03 0.01 0.01 0.04 0.00 0.01 0.00 0.04 0.04 7 1 -0.11 0.00 -0.03 0.08 0.00 0.02 0.01 0.45 -0.35 8 1 -0.27 0.01 -0.15 0.24 -0.01 0.14 0.00 0.00 0.00 9 1 0.17 0.21 0.03 0.20 0.24 0.03 0.00 0.01 0.00 10 1 -0.09 -0.05 -0.02 -0.11 -0.07 0.02 0.22 -0.44 0.09 11 1 0.08 0.05 -0.01 0.08 0.09 -0.01 -0.22 0.02 -0.56 12 1 0.11 -0.02 0.02 -0.11 0.03 -0.03 -0.03 -0.19 -0.11 13 1 -0.10 -0.28 -0.21 0.09 0.24 0.18 -0.01 0.00 0.00 14 1 0.35 -0.02 0.20 -0.30 0.01 -0.17 0.00 0.01 0.00 15 1 -0.23 -0.27 -0.03 -0.25 -0.30 -0.04 0.00 0.01 0.00 16 1 -0.10 0.30 -0.05 -0.11 0.33 -0.06 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3208.9960 3244.7530 3255.8466 Red. masses -- 1.0636 1.0978 1.1014 Frc consts -- 6.4531 6.8100 6.8789 IR Inten -- 7.0906 12.1436 20.5347 Raman Activ -- 130.3243 46.0622 79.0749 Depolar (P) -- 0.1094 0.5284 0.6968 Depolar (U) -- 0.1972 0.6915 0.8213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.05 0.01 0.06 0.02 -0.01 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 6 -0.01 -0.01 -0.04 0.03 -0.04 0.04 0.03 -0.05 0.03 7 1 0.01 0.52 -0.40 0.00 -0.13 0.12 0.01 0.34 -0.28 8 1 0.00 -0.02 -0.01 0.03 0.10 0.06 -0.03 -0.10 -0.07 9 1 -0.01 0.03 -0.01 0.02 -0.07 0.01 0.05 -0.14 0.03 10 1 -0.08 0.15 -0.04 -0.24 0.50 -0.09 -0.27 0.55 -0.10 11 1 0.23 -0.01 0.57 -0.13 0.00 -0.36 -0.10 -0.01 -0.27 12 1 -0.06 -0.33 -0.20 -0.10 -0.57 -0.38 0.08 0.44 0.30 13 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 14 1 0.00 0.01 0.01 0.01 0.02 0.01 -0.01 -0.02 -0.01 15 1 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 16 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 37 38 39 A A A Frequencies -- 3302.0876 3304.6585 3315.1834 Red. masses -- 1.0730 1.0687 1.0811 Frc consts -- 6.8932 6.8763 7.0008 IR Inten -- 17.5796 23.3393 5.2687 Raman Activ -- 24.1858 21.4168 125.2574 Depolar (P) -- 0.7322 0.4269 0.1473 Depolar (U) -- 0.8454 0.5984 0.2567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.02 -0.05 -0.04 0.00 -0.01 -0.01 0.00 -0.04 -0.02 3 6 0.03 -0.03 0.00 0.01 0.00 0.00 -0.03 0.06 0.01 4 6 -0.01 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.05 -0.05 0.00 0.03 -0.02 0.00 0.04 -0.03 8 1 0.20 0.62 0.43 0.03 0.11 0.07 0.14 0.44 0.30 9 1 0.05 -0.14 0.03 -0.23 0.63 -0.13 -0.01 0.02 0.00 10 1 0.00 -0.01 0.00 -0.05 0.11 -0.02 0.00 0.01 0.00 11 1 0.01 0.00 0.03 -0.02 0.00 -0.05 0.00 0.00 0.01 12 1 0.02 0.11 0.07 0.01 0.05 0.03 0.01 0.03 0.02 13 1 -0.39 0.00 -0.23 -0.07 0.00 -0.04 0.38 0.00 0.22 14 1 0.08 0.29 0.19 0.02 0.05 0.04 -0.16 -0.57 -0.38 15 1 0.02 -0.06 0.01 -0.16 0.41 -0.09 0.01 -0.02 0.00 16 1 0.05 0.07 0.01 -0.32 -0.40 -0.04 0.01 0.01 0.00 40 41 42 A A A Frequencies -- 3316.7764 3385.6304 3385.7263 Red. masses -- 1.0857 1.1139 1.1139 Frc consts -- 7.0368 7.5227 7.5231 IR Inten -- 4.7922 11.7645 32.5296 Raman Activ -- 118.4119 83.3040 62.9129 Depolar (P) -- 0.1417 0.5075 0.7447 Depolar (U) -- 0.2482 0.6733 0.8537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 -0.06 -0.03 -0.05 0.04 0.02 0.03 4 6 0.05 -0.03 0.02 0.01 0.05 0.00 0.02 0.08 0.00 5 6 -0.03 0.05 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 8 1 0.00 0.00 0.00 0.03 0.11 0.08 -0.02 -0.07 -0.05 9 1 0.22 -0.60 0.12 0.03 -0.08 0.02 0.05 -0.13 0.03 10 1 0.02 -0.05 0.01 0.00 -0.01 0.00 0.01 -0.02 0.00 11 1 0.02 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.01 12 1 0.00 -0.02 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.01 13 1 0.02 0.00 0.01 0.57 -0.02 0.32 -0.36 0.01 -0.21 14 1 -0.01 -0.02 -0.02 0.11 0.42 0.27 -0.07 -0.27 -0.17 15 1 -0.24 0.59 -0.13 0.13 -0.29 0.07 0.20 -0.46 0.10 16 1 -0.23 -0.29 -0.03 -0.27 -0.32 -0.04 -0.42 -0.49 -0.06 ------------------- - 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 -- 161.816651206.811441269.20118 X 0.99997 -0.00553 0.00555 Y 0.00531 0.99926 0.03819 Z -0.00575 -0.03816 0.99926 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.53526 0.07177 0.06824 Rotational constants (GHZ): 11.15300 1.49546 1.42195 1 imaginary frequencies ignored. Zero-point vibrational energy 401593.7 (Joules/Mol) 95.98320 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.87 151.79 448.11 525.03 624.96 (Kelvin) 685.32 982.77 1080.36 1272.42 1376.30 1482.49 1517.21 1543.65 1597.60 1598.44 1676.94 1684.35 1754.10 1837.31 1999.12 2023.84 2096.66 2107.20 2119.90 2157.66 2322.51 2326.54 2375.83 2387.07 2668.86 2672.94 4612.07 4617.02 4668.47 4684.43 4750.96 4754.66 4769.80 4772.10 4871.16 4871.30 Zero-point correction= 0.152959 (Hartree/Particle) Thermal correction to Energy= 0.159106 Thermal correction to Enthalpy= 0.160050 Thermal correction to Gibbs Free Energy= 0.122705 Sum of electronic and zero-point Energies= -231.533950 Sum of electronic and thermal Energies= -231.527803 Sum of electronic and thermal Enthalpies= -231.526859 Sum of electronic and thermal Free Energies= -231.564204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.840 21.389 78.600 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.008 Vibrational 98.063 15.427 12.463 Vibration 1 0.602 1.955 3.624 Vibration 2 0.605 1.945 3.350 Vibration 3 0.700 1.652 1.355 Vibration 4 0.738 1.544 1.101 Vibration 5 0.795 1.395 0.844 Vibration 6 0.833 1.303 0.720 Q Log10(Q) Ln(Q) Total Bot 0.362994D-56 -56.440100 -129.958134 Total V=0 0.824122D+14 13.915992 32.042755 Vib (Bot) 0.696882D-69 -69.156841 -159.239511 Vib (Bot) 1 0.224262D+01 0.350756 0.807646 Vib (Bot) 2 0.194323D+01 0.288525 0.664353 Vib (Bot) 3 0.606628D+00 -0.217078 -0.499840 Vib (Bot) 4 0.500635D+00 -0.300479 -0.691879 Vib (Bot) 5 0.399760D+00 -0.398201 -0.916892 Vib (Bot) 6 0.352227D+00 -0.453177 -1.043479 Vib (V=0) 0.158216D+02 1.199251 2.761378 Vib (V=0) 1 0.279769D+01 0.446799 1.028792 Vib (V=0) 2 0.250653D+01 0.399072 0.918898 Vib (V=0) 3 0.128613D+01 0.109284 0.251636 Vib (V=0) 4 0.120756D+01 0.081907 0.188598 Vib (V=0) 5 0.114016D+01 0.056967 0.131171 Vib (V=0) 6 0.111161D+01 0.045952 0.105807 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.178214D+06 5.250943 12.090743 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016976 -0.000000391 -0.000004190 2 6 0.000012503 -0.000001678 0.000010876 3 6 0.000006723 -0.000024580 -0.000019090 4 6 -0.000001614 -0.000025483 0.000002967 5 6 -0.000021897 0.000065629 0.000008939 6 6 0.000017885 0.000000225 0.000005198 7 1 0.000004163 -0.000001325 -0.000003092 8 1 0.000003338 0.000003137 0.000001804 9 1 0.000005646 -0.000001034 -0.000011575 10 1 -0.000005254 0.000004780 0.000003591 11 1 -0.000003672 -0.000002887 0.000003433 12 1 0.000006633 -0.000010294 0.000001327 13 1 -0.000001147 0.000010778 0.000002374 14 1 -0.000002435 -0.000000814 0.000004909 15 1 -0.000015150 -0.000007660 0.000004140 16 1 0.000011254 -0.000008405 -0.000011612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065629 RMS 0.000013487 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017972 RMS 0.000003958 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 --- -0.00069 0.00062 0.00112 0.00425 0.00576 Eigenvalues --- 0.00778 0.01307 0.01560 0.01759 0.01844 Eigenvalues --- 0.02025 0.02146 0.02462 0.03521 0.03769 Eigenvalues --- 0.04107 0.04478 0.04807 0.05333 0.05453 Eigenvalues --- 0.07179 0.07413 0.07913 0.08234 0.08940 Eigenvalues --- 0.09381 0.09739 0.15076 0.22926 0.26085 Eigenvalues --- 0.28228 0.32921 0.34303 0.36581 0.36850 Eigenvalues --- 0.36889 0.39251 0.39297 0.39911 0.39924 Eigenvalues --- 0.47913 0.70310 Eigenvectors required to have negative eigenvalues: D46 R18 D49 R8 D77 1 -0.31982 0.24601 -0.23472 0.19138 -0.18943 D43 D15 D18 D14 D17 1 -0.18896 -0.18356 -0.18077 -0.17974 -0.17695 Angle between quadratic step and forces= 55.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053436 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85156 0.00001 0.00000 0.00007 0.00007 2.85163 R2 2.96599 0.00000 0.00000 0.00003 0.00003 2.96602 R3 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R4 2.04700 0.00000 0.00000 0.00002 0.00002 2.04702 R5 2.48712 -0.00001 0.00000 0.00002 0.00002 2.48714 R6 6.87520 0.00001 0.00000 0.00023 0.00023 6.87543 R7 2.03544 0.00000 0.00000 0.00001 0.00001 2.03545 R8 10.61018 0.00001 0.00000 0.00070 0.00070 10.61088 R9 2.02834 0.00000 0.00000 0.00000 0.00000 2.02834 R10 2.03076 0.00000 0.00000 -0.00001 -0.00001 2.03075 R11 2.48690 0.00000 0.00000 -0.00002 -0.00002 2.48689 R12 2.03070 0.00000 0.00000 0.00000 0.00000 2.03069 R13 2.02837 0.00000 0.00000 0.00001 0.00001 2.02837 R14 2.85190 0.00000 0.00000 -0.00004 -0.00004 2.85186 R15 2.03496 0.00000 0.00000 0.00003 0.00003 2.03499 R16 2.04711 0.00000 0.00000 0.00002 0.00002 2.04713 R17 2.05067 0.00000 0.00000 0.00001 0.00001 2.05068 R18 8.25701 0.00000 0.00000 0.00011 0.00011 8.25712 R19 5.50420 0.00001 0.00000 0.00064 0.00064 5.50484 A1 1.95727 0.00000 0.00000 0.00012 0.00012 1.95740 A2 1.90988 0.00000 0.00000 0.00002 0.00002 1.90990 A3 1.91227 0.00000 0.00000 -0.00017 -0.00017 1.91209 A4 1.90016 0.00000 0.00000 0.00008 0.00008 1.90024 A5 1.91346 0.00000 0.00000 -0.00005 -0.00005 1.91342 A6 1.86864 0.00000 0.00000 0.00000 0.00000 1.86864 A7 2.17910 0.00000 0.00000 -0.00007 -0.00007 2.17903 A8 0.60628 0.00000 0.00000 -0.00032 -0.00032 0.60596 A9 2.01582 0.00000 0.00000 0.00007 0.00007 2.01589 A10 1.99921 0.00000 0.00000 -0.00002 -0.00002 1.99919 A11 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A12 1.98983 0.00000 0.00000 0.00030 0.00030 1.99014 A13 0.84717 0.00000 0.00000 0.00010 0.00010 0.84728 A14 2.12670 0.00000 0.00000 -0.00010 -0.00010 2.12661 A15 2.12620 0.00000 0.00000 0.00004 0.00004 2.12623 A16 2.64714 0.00000 0.00000 0.00017 0.00018 2.64732 A17 1.38879 0.00000 0.00000 -0.00018 -0.00018 1.38861 A18 2.03028 0.00000 0.00000 0.00006 0.00006 2.03034 A19 0.25252 0.00000 0.00000 -0.00065 -0.00065 0.25187 A20 2.02656 0.00002 0.00000 0.00092 0.00092 2.02748 A21 2.19144 -0.00002 0.00000 -0.00079 -0.00079 2.19064 A22 2.12639 0.00001 0.00000 0.00023 0.00023 2.12662 A23 2.12639 -0.00001 0.00000 -0.00022 -0.00022 2.12617 A24 2.03041 0.00000 0.00000 -0.00001 -0.00001 2.03040 A25 2.66367 0.00001 0.00000 0.00080 0.00080 2.66447 A26 0.61200 0.00000 0.00000 0.00002 0.00002 0.61202 A27 1.45408 0.00000 0.00000 -0.00059 -0.00059 1.45349 A28 2.18050 0.00001 0.00000 0.00061 0.00061 2.18111 A29 2.09191 0.00000 0.00000 -0.00026 -0.00026 2.09165 A30 2.01073 -0.00001 0.00000 -0.00035 -0.00035 2.01038 A31 1.94904 0.00000 0.00000 -0.00034 -0.00034 1.94870 A32 1.92226 0.00000 0.00000 0.00015 0.00015 1.92241 A33 1.90111 0.00000 0.00000 0.00002 0.00002 1.90113 A34 1.91352 0.00000 0.00000 0.00018 0.00018 1.91369 A35 1.90068 0.00000 0.00000 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01250,0.00000168,-0.00001088,-0.00000672,0.00002458,0.00001909,0.00000 161,0.00002548,-0.00000297,0.00002190,-0.00006563,-0.00000894,-0.00001 788,-0.00000022,-0.00000520,-0.00000416,0.00000132,0.00000309,-0.00000 334,-0.00000314,-0.00000180,-0.00000565,0.00000103,0.00001158,0.000005 25,-0.00000478,-0.00000359,0.00000367,0.00000289,-0.00000343,-0.000006 63,0.00001029,-0.00000133,0.00000115,-0.00001078,-0.00000237,0.0000024 4,0.00000081,-0.00000491,0.00001515,0.00000766,-0.00000414,-0.00001125 ,0.00000840,0.00001161|||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:03:09 2015.