Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8340. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 F urther work\Ex4_r_opt_min.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.84704 0.20134 0. C -0.44463 0.20134 0. C 0.25891 1.40396 0. C -0.42717 2.61825 -0.00276 C -1.82182 2.62635 -0.00411 C -2.52978 1.42629 -0.0013 C -2.58747 -1.0591 0.00126 C -2.1561 -2.13712 -0.78524 C -2.86425 -3.33702 -0.78349 C -4.00723 -3.47608 0.00359 C -4.44168 -2.40892 0.78944 C -3.73844 -1.20609 0.78886 H 0.10042 -0.75453 0.00768 H 0.88981 1.4002 0.8642 H -0.1078 3.16478 0.85991 H -2.13478 3.17911 0.85695 H -3.16348 1.4326 -0.86344 H -1.25809 -2.02957 -1.412 H -3.15189 -3.53489 -1.79493 H -4.81286 -3.73664 -0.6506 H -5.44568 -2.18735 0.49313 H -3.45478 -1.00677 1.80113 H 0.89323 1.3982 -0.86169 H -0.10615 3.16179 -0.86671 H -2.13315 3.17411 -0.86894 H -3.16155 1.4355 0.86223 H -4.42403 -0.44073 0.49036 H -4.47363 -2.75503 1.80141 H -3.84191 -4.30564 0.65887 H -2.18158 -4.10564 -0.48669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 estimate D2E/DX2 ! ! R2 R(1,6) 1.4024 estimate D2E/DX2 ! ! R3 R(1,7) 1.4618 estimate D2E/DX2 ! ! R4 R(2,3) 1.3933 estimate D2E/DX2 ! ! R5 R(2,13) 1.1004 estimate D2E/DX2 ! ! R6 R(3,4) 1.3947 estimate D2E/DX2 ! ! R7 R(3,14) 1.07 estimate D2E/DX2 ! ! R8 R(3,23) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.3947 estimate D2E/DX2 ! ! R10 R(4,15) 1.07 estimate D2E/DX2 ! ! R11 R(4,24) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3933 estimate D2E/DX2 ! ! R13 R(5,16) 1.07 estimate D2E/DX2 ! ! R14 R(5,25) 1.07 estimate D2E/DX2 ! ! R15 R(6,17) 1.07 estimate D2E/DX2 ! ! R16 R(6,26) 1.07 estimate D2E/DX2 ! ! R17 R(7,8) 1.4024 estimate D2E/DX2 ! ! R18 R(7,12) 1.4024 estimate D2E/DX2 ! ! R19 R(8,9) 1.3933 estimate D2E/DX2 ! ! R20 R(8,18) 1.1004 estimate D2E/DX2 ! ! R21 R(9,10) 1.3947 estimate D2E/DX2 ! ! R22 R(9,19) 1.07 estimate D2E/DX2 ! ! R23 R(9,30) 1.07 estimate D2E/DX2 ! ! R24 R(10,11) 1.3947 estimate D2E/DX2 ! ! R25 R(10,20) 1.07 estimate D2E/DX2 ! ! R26 R(10,29) 1.07 estimate D2E/DX2 ! ! R27 R(11,12) 1.3933 estimate D2E/DX2 ! ! R28 R(11,21) 1.07 estimate D2E/DX2 ! ! R29 R(11,28) 1.07 estimate D2E/DX2 ! ! R30 R(12,22) 1.07 estimate D2E/DX2 ! ! R31 R(12,27) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.1337 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.4315 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.4348 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.3281 estimate D2E/DX2 ! ! A5 A(1,2,13) 119.6915 estimate D2E/DX2 ! ! A6 A(3,2,13) 119.9788 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.2052 estimate D2E/DX2 ! ! A8 A(2,3,14) 107.1398 estimate D2E/DX2 ! ! A9 A(2,3,23) 107.1398 estimate D2E/DX2 ! ! A10 A(4,3,14) 107.1398 estimate D2E/DX2 ! ! A11 A(4,3,23) 107.1398 estimate D2E/DX2 ! ! A12 A(14,3,23) 107.5096 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.7994 estimate D2E/DX2 ! ! A14 A(3,4,15) 107.2345 estimate D2E/DX2 ! ! A15 A(3,4,24) 107.2345 estimate D2E/DX2 ! ! A16 A(5,4,15) 107.2345 estimate D2E/DX2 ! ! A17 A(5,4,24) 107.2345 estimate D2E/DX2 ! ! A18 A(15,4,24) 107.576 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.2051 estimate D2E/DX2 ! ! A20 A(4,5,16) 107.1398 estimate D2E/DX2 ! ! A21 A(4,5,25) 107.1398 estimate D2E/DX2 ! ! A22 A(6,5,16) 107.1398 estimate D2E/DX2 ! ! A23 A(6,5,25) 107.1398 estimate D2E/DX2 ! ! A24 A(16,5,25) 107.5097 estimate D2E/DX2 ! ! A25 A(1,6,5) 120.3284 estimate D2E/DX2 ! ! A26 A(1,6,17) 107.1109 estimate D2E/DX2 ! ! A27 A(1,6,26) 107.1109 estimate D2E/DX2 ! ! A28 A(5,6,17) 107.1109 estimate D2E/DX2 ! ! A29 A(5,6,26) 107.1109 estimate D2E/DX2 ! ! A30 A(17,6,26) 107.4896 estimate D2E/DX2 ! ! A31 A(1,7,8) 120.4316 estimate D2E/DX2 ! ! A32 A(1,7,12) 120.4352 estimate D2E/DX2 ! ! A33 A(8,7,12) 119.1332 estimate D2E/DX2 ! ! A34 A(7,8,9) 120.3285 estimate D2E/DX2 ! ! A35 A(7,8,18) 119.6915 estimate D2E/DX2 ! ! A36 A(9,8,18) 119.9783 estimate D2E/DX2 ! ! A37 A(8,9,10) 120.2051 estimate D2E/DX2 ! ! A38 A(8,9,19) 107.1398 estimate D2E/DX2 ! ! A39 A(8,9,30) 107.1398 estimate D2E/DX2 ! ! A40 A(10,9,19) 107.1398 estimate D2E/DX2 ! ! A41 A(10,9,30) 107.1398 estimate D2E/DX2 ! ! A42 A(19,9,30) 107.5096 estimate D2E/DX2 ! ! A43 A(9,10,11) 119.7993 estimate D2E/DX2 ! ! A44 A(9,10,20) 107.2345 estimate D2E/DX2 ! ! A45 A(9,10,29) 107.2345 estimate D2E/DX2 ! ! A46 A(11,10,20) 107.2345 estimate D2E/DX2 ! ! A47 A(11,10,29) 107.2345 estimate D2E/DX2 ! ! A48 A(20,10,29) 107.576 estimate D2E/DX2 ! ! A49 A(10,11,12) 120.2052 estimate D2E/DX2 ! ! A50 A(10,11,21) 107.1398 estimate D2E/DX2 ! ! A51 A(10,11,28) 107.1398 estimate D2E/DX2 ! ! A52 A(12,11,21) 107.1398 estimate D2E/DX2 ! ! A53 A(12,11,28) 107.1398 estimate D2E/DX2 ! ! A54 A(21,11,28) 107.5096 estimate D2E/DX2 ! ! A55 A(7,12,11) 120.3285 estimate D2E/DX2 ! ! A56 A(7,12,22) 107.1109 estimate D2E/DX2 ! ! A57 A(7,12,27) 107.1109 estimate D2E/DX2 ! ! A58 A(11,12,22) 107.1109 estimate D2E/DX2 ! ! A59 A(11,12,27) 107.1109 estimate D2E/DX2 ! ! A60 A(22,12,27) 107.4896 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0608 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 179.6002 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.943 estimate D2E/DX2 ! ! D4 D(7,1,2,13) -0.4035 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0731 estimate D2E/DX2 ! ! D6 D(2,1,6,17) 122.5362 estimate D2E/DX2 ! ! D7 D(2,1,6,26) -122.39 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -179.9232 estimate D2E/DX2 ! ! D9 D(7,1,6,17) -57.4601 estimate D2E/DX2 ! ! D10 D(7,1,6,26) 57.6137 estimate D2E/DX2 ! ! D11 D(2,1,7,8) -40.64 estimate D2E/DX2 ! ! D12 D(2,1,7,12) 139.3635 estimate D2E/DX2 ! ! D13 D(6,1,7,8) 139.3562 estimate D2E/DX2 ! ! D14 D(6,1,7,12) -40.6402 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.1312 estimate D2E/DX2 ! ! D16 D(1,2,3,14) 122.3063 estimate D2E/DX2 ! ! D17 D(1,2,3,23) -122.5688 estimate D2E/DX2 ! ! D18 D(13,2,3,4) -179.6694 estimate D2E/DX2 ! ! D19 D(13,2,3,14) -57.2318 estimate D2E/DX2 ! ! D20 D(13,2,3,23) 57.893 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.0673 estimate D2E/DX2 ! ! D22 D(2,3,4,15) 122.4204 estimate D2E/DX2 ! ! D23 D(2,3,4,24) -122.2858 estimate D2E/DX2 ! ! D24 D(14,3,4,5) -122.3703 estimate D2E/DX2 ! ! D25 D(14,3,4,15) -0.0172 estimate D2E/DX2 ! ! D26 D(14,3,4,24) 115.2766 estimate D2E/DX2 ! ! D27 D(23,3,4,5) 122.5049 estimate D2E/DX2 ! ! D28 D(23,3,4,15) -115.142 estimate D2E/DX2 ! ! D29 D(23,3,4,24) 0.1518 estimate D2E/DX2 ! ! D30 D(3,4,5,6) 0.0667 estimate D2E/DX2 ! ! D31 D(3,4,5,16) 122.5042 estimate D2E/DX2 ! ! D32 D(3,4,5,25) -122.3709 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -122.2864 estimate D2E/DX2 ! ! D34 D(15,4,5,16) 0.1511 estimate D2E/DX2 ! ! D35 D(15,4,5,25) 115.276 estimate D2E/DX2 ! ! D36 D(24,4,5,6) 122.4198 estimate D2E/DX2 ! ! D37 D(24,4,5,16) -115.1427 estimate D2E/DX2 ! ! D38 D(24,4,5,25) -0.0178 estimate D2E/DX2 ! ! D39 D(4,5,6,1) -0.1372 estimate D2E/DX2 ! ! D40 D(4,5,6,17) -122.6002 estimate D2E/DX2 ! ! D41 D(4,5,6,26) 122.3259 estimate D2E/DX2 ! ! D42 D(16,5,6,1) -122.5747 estimate D2E/DX2 ! ! D43 D(16,5,6,17) 114.9622 estimate D2E/DX2 ! ! D44 D(16,5,6,26) -0.1116 estimate D2E/DX2 ! ! D45 D(25,5,6,1) 122.3004 estimate D2E/DX2 ! ! D46 D(25,5,6,17) -0.1627 estimate D2E/DX2 ! ! D47 D(25,5,6,26) -115.2365 estimate D2E/DX2 ! ! D48 D(1,7,8,9) -179.9323 estimate D2E/DX2 ! ! D49 D(1,7,8,18) -0.4134 estimate D2E/DX2 ! ! D50 D(12,7,8,9) 0.0642 estimate D2E/DX2 ! ! D51 D(12,7,8,18) 179.5831 estimate D2E/DX2 ! ! D52 D(1,7,12,11) -179.9327 estimate D2E/DX2 ! ! D53 D(1,7,12,22) -57.4696 estimate D2E/DX2 ! ! D54 D(1,7,12,27) 57.6042 estimate D2E/DX2 ! ! D55 D(8,7,12,11) 0.0708 estimate D2E/DX2 ! ! D56 D(8,7,12,22) 122.5339 estimate D2E/DX2 ! ! D57 D(8,7,12,27) -122.3923 estimate D2E/DX2 ! ! D58 D(7,8,9,10) -0.1349 estimate D2E/DX2 ! ! D59 D(7,8,9,19) 122.3026 estimate D2E/DX2 ! ! D60 D(7,8,9,30) -122.5725 estimate D2E/DX2 ! ! D61 D(18,8,9,10) -179.6524 estimate D2E/DX2 ! ! D62 D(18,8,9,19) -57.2149 estimate D2E/DX2 ! ! D63 D(18,8,9,30) 57.91 estimate D2E/DX2 ! ! D64 D(8,9,10,11) 0.0701 estimate D2E/DX2 ! ! D65 D(8,9,10,20) 122.4231 estimate D2E/DX2 ! ! D66 D(8,9,10,29) -122.283 estimate D2E/DX2 ! ! D67 D(19,9,10,11) -122.3675 estimate D2E/DX2 ! ! D68 D(19,9,10,20) -0.0144 estimate D2E/DX2 ! ! D69 D(19,9,10,29) 115.2794 estimate D2E/DX2 ! ! D70 D(30,9,10,11) 122.5076 estimate D2E/DX2 ! ! D71 D(30,9,10,20) -115.1393 estimate D2E/DX2 ! ! D72 D(30,9,10,29) 0.1545 estimate D2E/DX2 ! ! D73 D(9,10,11,12) 0.0651 estimate D2E/DX2 ! ! D74 D(9,10,11,21) 122.5027 estimate D2E/DX2 ! ! D75 D(9,10,11,28) -122.3725 estimate D2E/DX2 ! ! D76 D(20,10,11,12) -122.288 estimate D2E/DX2 ! ! D77 D(20,10,11,21) 0.1496 estimate D2E/DX2 ! ! D78 D(20,10,11,28) 115.2744 estimate D2E/DX2 ! ! D79 D(29,10,11,12) 122.4182 estimate D2E/DX2 ! ! D80 D(29,10,11,21) -115.1443 estimate D2E/DX2 ! ! D81 D(29,10,11,28) -0.0194 estimate D2E/DX2 ! ! D82 D(10,11,12,7) -0.1358 estimate D2E/DX2 ! ! D83 D(10,11,12,22) -122.5989 estimate D2E/DX2 ! ! D84 D(10,11,12,27) 122.3273 estimate D2E/DX2 ! ! D85 D(21,11,12,7) -122.5734 estimate D2E/DX2 ! ! D86 D(21,11,12,22) 114.9635 estimate D2E/DX2 ! ! D87 D(21,11,12,27) -0.1103 estimate D2E/DX2 ! ! D88 D(28,11,12,7) 122.3018 estimate D2E/DX2 ! ! D89 D(28,11,12,22) -0.1613 estimate D2E/DX2 ! ! D90 D(28,11,12,27) -115.2351 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 180 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847043 0.201342 0.000000 2 6 0 -0.444631 0.201342 0.000000 3 6 0 0.258911 1.403956 0.000000 4 6 0 -0.427171 2.618252 -0.002761 5 6 0 -1.821824 2.626351 -0.004106 6 6 0 -2.529785 1.426293 -0.001299 7 6 0 -2.587474 -1.059102 0.001255 8 6 0 -2.156105 -2.137116 -0.785235 9 6 0 -2.864253 -3.337021 -0.783486 10 6 0 -4.007232 -3.476084 0.003590 11 6 0 -4.441679 -2.408925 0.789436 12 6 0 -3.738442 -1.206092 0.788856 13 1 0 0.100420 -0.754531 0.007683 14 1 0 0.889815 1.400200 0.864203 15 1 0 -0.107801 3.164784 0.859912 16 1 0 -2.134783 3.179109 0.856949 17 1 0 -3.163478 1.432598 -0.863444 18 1 0 -1.258088 -2.029570 -1.412001 19 1 0 -3.151890 -3.534894 -1.794926 20 1 0 -4.812864 -3.736641 -0.650602 21 1 0 -5.445676 -2.187352 0.493132 22 1 0 -3.454783 -1.006770 1.801135 23 1 0 0.893227 1.398203 -0.861690 24 1 0 -0.106153 3.161790 -0.866714 25 1 0 -2.133148 3.174108 -0.868941 26 1 0 -3.161555 1.435500 0.862230 27 1 0 -4.424027 -0.440733 0.490361 28 1 0 -4.473628 -2.755029 1.801410 29 1 0 -3.841906 -4.305644 0.658875 30 1 0 -2.181578 -4.105636 -0.486694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402412 0.000000 3 C 2.425144 1.393288 0.000000 4 C 2.803123 2.416975 1.394715 0.000000 5 C 2.425144 2.788789 2.413239 1.394677 0.000000 6 C 1.402371 2.418341 2.788786 2.416972 1.393325 7 C 1.461834 2.486060 3.764115 4.264957 3.764148 8 C 2.486061 3.002353 4.357532 5.120059 4.838649 9 C 3.764117 4.357572 5.731044 6.481834 6.103761 10 C 4.264961 5.120117 6.481881 7.068084 6.481958 11 C 3.764152 4.838708 6.103836 6.482003 5.731261 12 C 2.486072 3.667745 4.838747 5.120232 4.357733 13 H 2.169416 1.100378 2.164312 3.413814 3.889155 14 H 3.110385 1.991193 1.070000 1.992418 3.100063 15 H 3.542090 3.104012 1.993601 1.070000 1.993568 16 H 3.111953 3.529600 3.100855 1.992386 1.070000 17 H 1.998631 3.107033 3.529745 3.103857 1.990865 18 H 2.705103 2.762685 4.010503 4.927335 4.896689 19 H 4.345555 4.950805 6.264788 6.963990 6.552637 20 H 4.972634 5.917132 7.250650 7.748462 7.060591 21 H 4.347321 5.564125 6.758919 6.965998 6.045766 22 H 2.699713 3.710073 4.779876 5.055815 4.373217 23 H 3.111923 1.991193 1.070000 1.992418 3.100855 24 H 3.542053 3.103225 1.993601 1.070000 1.993568 25 H 3.110346 3.527532 3.100071 1.992386 1.070000 26 H 1.998631 3.106165 3.527609 3.102252 1.990865 27 H 2.700660 4.060580 5.056999 5.057215 4.052526 28 H 4.345591 5.312065 6.552798 6.964266 6.265078 29 H 4.972577 5.682299 7.060478 7.748452 7.250712 30 H 4.347280 4.669467 6.045533 6.965832 6.758844 6 7 8 9 10 6 C 0.000000 7 C 2.486066 0.000000 8 C 3.667707 1.402412 0.000000 9 C 4.838682 2.425147 1.393287 0.000000 10 C 5.120173 2.803127 2.416972 1.394714 0.000000 11 C 4.357694 2.425145 2.788784 2.413238 1.394678 12 C 3.002440 1.402373 2.418338 2.788785 2.416972 13 H 3.416731 2.705102 2.762637 4.010547 4.927441 14 H 3.527525 4.345616 4.950845 6.264915 6.964184 15 H 3.103231 4.972654 5.917111 7.250673 7.748547 16 H 1.991226 4.347364 5.564124 6.758928 6.966052 17 H 1.070000 2.699639 3.709956 4.779664 5.055573 18 H 3.943385 2.169416 1.100380 2.164307 3.413809 19 H 5.312014 3.110366 1.991193 1.070000 1.992417 20 H 5.682423 3.542103 3.104026 1.993600 1.070000 21 H 4.669616 3.111946 3.529592 3.100844 1.992386 22 H 3.166100 1.998632 3.107017 3.529739 3.103849 23 H 3.529600 4.347218 4.669342 6.045421 6.965765 24 H 3.104010 4.972549 5.682195 7.060352 7.748368 25 H 1.991226 4.345540 5.311933 6.552603 6.964090 26 H 1.070000 2.700719 4.060622 5.057047 5.057280 27 H 2.704750 1.998632 3.106176 3.527614 3.102260 28 H 4.950934 3.110355 3.527529 3.100079 1.992386 29 H 5.917144 3.542047 3.103207 1.993600 1.070000 30 H 5.564090 3.111948 1.991193 1.070000 1.992417 11 12 13 14 15 11 C 0.000000 12 C 1.393323 0.000000 13 H 4.896817 3.943476 0.000000 14 H 6.552850 5.312174 2.449415 0.000000 15 H 7.060715 5.682531 4.016302 2.027071 0.000000 16 H 6.045862 4.669727 4.603359 3.508955 2.027035 17 H 4.372997 3.165969 4.024354 4.406245 3.912491 18 H 3.889150 3.416730 2.342386 4.643049 5.784986 19 H 3.100046 3.527505 4.642988 6.910969 7.823064 20 H 1.993569 3.103240 5.785039 7.823190 8.488165 21 H 1.070000 1.991224 5.748723 7.290175 7.567879 22 H 1.990863 1.070000 3.989933 5.054392 5.430475 23 H 6.758821 5.564082 2.453287 1.725898 2.662101 24 H 7.250688 5.917163 4.018060 2.662935 1.726630 25 H 6.264965 4.950900 4.603422 3.910095 2.662903 26 H 4.052606 2.704845 4.020816 4.051524 3.509393 27 H 1.990863 1.070000 4.560929 5.636107 5.636145 28 H 1.070000 1.991224 5.304844 6.849146 7.415596 29 H 1.993569 3.104001 5.345689 7.415389 8.354116 30 H 3.100870 3.529619 4.084340 6.447682 7.679382 16 17 18 19 20 16 H 0.000000 17 H 2.658621 0.000000 18 H 5.748658 3.989741 0.000000 19 H 7.290047 5.054084 2.449310 0.000000 20 H 7.567855 5.430175 4.016249 2.027070 0.000000 21 H 6.316113 4.489183 4.603294 3.508921 2.027035 22 H 4.489485 3.624273 4.024404 4.406224 3.912491 23 H 3.910779 4.056851 4.084192 6.447430 7.679236 24 H 2.662077 3.512456 5.345512 7.415097 8.353931 25 H 1.725898 2.023479 5.304611 6.848794 7.415322 26 H 2.023478 1.725677 4.560923 5.636078 5.636179 27 H 4.298638 2.632706 4.020765 4.051505 3.509415 28 H 6.447961 5.133630 4.603477 3.910091 2.662894 29 H 7.679520 5.975377 4.018104 2.662952 1.726630 30 H 7.407772 5.637207 2.453381 1.725898 2.662084 21 22 23 24 25 21 H 0.000000 22 H 2.658627 0.000000 23 H 7.407661 5.637351 0.000000 24 H 7.679388 5.975586 2.027072 0.000000 25 H 6.447739 5.133787 3.508965 2.027033 0.000000 26 H 4.298662 2.632909 4.406194 3.912135 2.660326 27 H 2.023475 1.725677 5.786443 5.784795 4.490313 28 H 1.725898 2.023476 7.290033 7.823200 6.911099 29 H 2.662087 3.512433 7.567528 8.487982 7.823091 30 H 3.910781 4.056869 6.315639 7.567515 7.289933 26 27 28 29 30 26 H 0.000000 27 H 2.291806 0.000000 28 H 4.490448 2.660315 0.000000 29 H 5.784891 3.912134 2.027034 0.000000 30 H 5.786548 4.406215 3.508997 2.027072 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.730917 0.028187 -0.002043 2 6 0 1.440152 1.162140 -0.423821 3 6 0 2.833431 1.159339 -0.427778 4 6 0 3.534030 0.028330 -0.009196 5 6 0 2.835710 -1.102733 0.412908 6 6 0 1.442391 -1.105693 0.416003 7 6 0 -0.730912 0.028216 0.001847 8 6 0 -1.440104 1.162177 0.423674 9 6 0 -2.833382 1.159360 0.427843 10 6 0 -3.534029 0.028347 0.009353 11 6 0 -2.835756 -1.102720 -0.412818 12 6 0 -1.442440 -1.105670 -0.416101 13 1 0 0.891152 2.054566 -0.759986 14 1 0 3.146350 1.371576 -1.428746 15 1 0 4.164131 -0.272382 -0.820026 16 1 0 3.151403 -1.917126 -0.205154 17 1 0 1.130253 -1.322111 1.416319 18 1 0 -0.891069 2.054511 0.760033 19 1 0 -3.146151 1.371580 1.428862 20 1 0 -4.164038 -0.272355 0.820258 21 1 0 -3.151358 -1.917100 0.205308 22 1 0 -1.130436 -1.322087 -1.416460 23 1 0 3.152154 1.973772 0.188675 24 1 0 4.168184 0.329117 0.798441 25 1 0 3.153716 -1.314939 1.412279 26 1 0 1.127929 -1.920347 -0.202343 27 1 0 -1.127889 -1.920322 0.202203 28 1 0 -3.153895 -1.314954 -1.412140 29 1 0 -4.168274 0.329126 -0.798215 30 1 0 -3.152209 1.973797 -0.188550 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5427620 0.5115820 0.4511162 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.381232022212 0.053266430209 -0.003859870603 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.721492501217 2.196125882334 -0.800904823129 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 5.354409528681 2.190832533379 -0.808382340665 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 6.678349390546 0.053535054231 -0.017377620118 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.358715940320 -2.083862637361 0.780283980311 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.725724828111 -2.089456887131 0.786131634700 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -1.381224157683 0.053319604823 0.003490668582 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -2.721403103053 2.196196315922 0.800627434131 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 33 - 36 -5.354316780909 2.190872203288 0.808506546842 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 37 - 40 -6.678347250161 0.053569005203 0.017675203279 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 41 - 44 -5.358802104168 -2.083837914712 -0.780112375427 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 45 - 48 -2.725815852667 -2.089413948746 -0.786317071866 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 49 - 49 1.684033089884 3.882567225584 -1.436165457027 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 50 - 50 5.945739869660 2.591903715057 -2.699937905351 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 51 - 51 7.869067329291 -0.514726552286 -1.549624886396 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 52 - 52 5.955288252030 -3.622843135311 -0.387685498144 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 53 - 53 2.135869289370 -2.498427850925 2.676455779385 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 -1.683877078745 3.882462276426 1.436254521182 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 -5.945364053148 2.591910677700 2.700157520489 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -7.868892220001 -0.514675772867 1.550063111902 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -5.955204391269 -3.622794482588 0.387975451575 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -2.136214772472 -2.498383073165 -2.676720997831 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 5.956708172280 3.729889005907 0.356544112840 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 60 - 60 7.876725851698 0.621940107970 1.508833924790 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H25 Shell 25 S 6 bf 61 - 61 5.959658678085 -2.484875295839 2.668820146867 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 2.131477823530 -3.628930143162 -0.382373724074 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 -2.131400703769 -3.628882968725 0.382108327640 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 -5.959997392720 -2.484902026709 -2.668557221352 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H29 Shell 29 S 6 bf 65 - 65 -7.876895613471 0.621958004625 -1.508407349277 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -5.956811904903 3.729936439667 -0.356308053442 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6513848916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.194025795869 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0044 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18000 -1.17431 -1.05514 -1.02035 -1.01115 Alpha occ. eigenvalues -- -0.94923 -0.84083 -0.82009 -0.77948 -0.75300 Alpha occ. eigenvalues -- -0.65222 -0.64766 -0.64576 -0.60069 -0.59495 Alpha occ. eigenvalues -- -0.56160 -0.55457 -0.54841 -0.53126 -0.52811 Alpha occ. eigenvalues -- -0.49067 -0.48705 -0.47896 -0.47673 -0.47199 Alpha occ. eigenvalues -- -0.43095 -0.41810 -0.40656 -0.40277 -0.38999 Alpha occ. eigenvalues -- -0.38895 -0.34020 -0.29570 Alpha virt. eigenvalues -- 0.03010 0.07412 0.15054 0.15859 0.16418 Alpha virt. eigenvalues -- 0.16707 0.18562 0.18915 0.19089 0.19250 Alpha virt. eigenvalues -- 0.19712 0.19719 0.19869 0.20098 0.20727 Alpha virt. eigenvalues -- 0.21331 0.21361 0.22852 0.22856 0.22927 Alpha virt. eigenvalues -- 0.22952 0.23757 0.23811 0.24210 0.24225 Alpha virt. eigenvalues -- 0.24624 0.24955 0.25696 0.25988 0.26039 Alpha virt. eigenvalues -- 0.26277 0.26506 0.26737 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18000 -1.17431 -1.05514 -1.02035 -1.01115 1 1 C 1S 0.21474 0.12879 0.28357 0.05327 0.31460 2 1PX 0.03760 0.10701 -0.06739 0.03142 -0.05951 3 1PY -0.03275 -0.01502 -0.10473 -0.09175 0.10778 4 1PZ 0.00797 0.00782 0.02654 0.04838 -0.02818 5 2 C 1S 0.16612 0.15971 -0.04232 -0.16870 0.33508 6 1PX 0.04291 0.06985 -0.12696 -0.10163 -0.02273 7 1PY -0.05865 -0.04953 -0.06309 -0.03612 -0.03684 8 1PZ 0.02114 0.01836 0.02107 0.01787 0.01828 9 3 C 1S 0.23137 0.25848 -0.28473 -0.33649 0.19434 10 1PX -0.00519 -0.00093 -0.04805 -0.00551 -0.10077 11 1PY -0.07036 -0.07456 0.02286 -0.01035 0.04467 12 1PZ 0.02606 0.02778 -0.00903 0.00473 -0.01528 13 4 C 1S 0.28655 0.31536 -0.24539 -0.13019 -0.11513 14 1PX -0.06978 -0.07196 -0.00288 -0.00698 -0.01968 15 1PY -0.01405 -0.01064 -0.08063 -0.15357 0.12763 16 1PZ 0.00520 0.00418 0.02940 0.05772 -0.04685 17 5 C 1S 0.29915 0.30943 0.03881 0.23897 -0.27613 18 1PX -0.03233 -0.02015 -0.12550 -0.09892 -0.02840 19 1PY 0.05850 0.06591 -0.07113 -0.06929 0.02060 20 1PZ -0.02234 -0.02425 0.02500 0.02742 -0.00662 21 6 C 1S 0.27448 0.23266 0.30874 0.29936 -0.05566 22 1PX 0.04611 0.07947 -0.07430 0.05940 -0.13388 23 1PY 0.04116 0.03755 0.01348 -0.03059 0.09156 24 1PZ -0.01826 -0.01245 -0.01209 0.01774 -0.03058 25 7 C 1S 0.21475 -0.12877 0.28357 -0.05324 0.31461 26 1PX -0.03761 0.10700 0.06739 0.03143 0.05951 27 1PY -0.03275 0.01502 -0.10473 0.09176 0.10777 28 1PZ -0.00796 0.00781 -0.02653 0.04838 0.02818 29 8 C 1S 0.16614 -0.15969 -0.04232 0.16872 0.33507 30 1PX -0.04292 0.06985 0.12696 -0.10162 0.02274 31 1PY -0.05866 0.04953 -0.06309 0.03611 -0.03685 32 1PZ -0.02112 0.01834 -0.02108 0.01789 -0.01827 33 9 C 1S 0.23139 -0.25846 -0.28473 0.33650 0.19431 34 1PX 0.00519 -0.00093 0.04805 -0.00550 0.10078 35 1PY -0.07036 0.07456 0.02286 0.01035 0.04466 36 1PZ -0.02606 0.02778 0.00902 0.00473 0.01527 37 10 C 1S 0.28658 -0.31534 -0.24540 0.13018 -0.11514 38 1PX 0.06978 -0.07196 0.00287 -0.00697 0.01968 39 1PY -0.01405 0.01064 -0.08063 0.15358 0.12761 40 1PZ -0.00521 0.00419 -0.02940 0.05772 0.04684 41 11 C 1S 0.29918 -0.30940 0.03881 -0.23900 -0.27611 42 1PX 0.03233 -0.02015 0.12550 -0.09892 0.02841 43 1PY 0.05850 -0.06591 -0.07113 0.06929 0.02060 44 1PZ 0.02234 -0.02424 -0.02501 0.02744 0.00661 45 12 C 1S 0.27450 -0.23264 0.30874 -0.29936 -0.05564 46 1PX -0.04612 0.07947 0.07430 0.05941 0.13388 47 1PY 0.04116 -0.03755 0.01348 0.03060 0.09156 48 1PZ 0.01827 -0.01246 0.01209 0.01773 0.03056 49 13 H 1S 0.04642 0.03670 -0.01502 -0.06694 0.14651 50 14 H 1S 0.08872 0.09992 -0.12923 -0.15636 0.08547 51 15 H 1S 0.11354 0.12574 -0.11188 -0.06135 -0.05785 52 16 H 1S 0.11963 0.12297 0.01981 0.11157 -0.13442 53 17 H 1S 0.11036 0.08596 0.14562 0.13679 -0.02752 54 18 H 1S 0.04643 -0.03669 -0.01502 0.06695 0.14650 55 19 H 1S 0.08873 -0.09991 -0.12923 0.15637 0.08546 56 20 H 1S 0.11355 -0.12573 -0.11188 0.06135 -0.05786 57 21 H 1S 0.11964 -0.12296 0.01982 -0.11158 -0.13441 58 22 H 1S 0.11036 -0.08595 0.14561 -0.13680 -0.02751 59 23 H 1S 0.08865 0.09994 -0.12977 -0.15573 0.08628 60 24 H 1S 0.11338 0.12576 -0.11233 -0.06083 -0.05741 61 25 H 1S 0.11906 0.12316 0.01837 0.11281 -0.13351 62 26 H 1S 0.11545 0.08317 0.15657 0.12772 -0.03105 63 27 H 1S 0.11546 -0.08316 0.15658 -0.12772 -0.03104 64 28 H 1S 0.11907 -0.12315 0.01837 -0.11282 -0.13350 65 29 H 1S 0.11339 -0.12575 -0.11233 0.06082 -0.05741 66 30 H 1S 0.08866 -0.09993 -0.12977 0.15574 0.08627 6 7 8 9 10 O O O O O Eigenvalues -- -0.94923 -0.84083 -0.82009 -0.77948 -0.75300 1 1 C 1S -0.24379 -0.21810 -0.16334 0.08753 0.25373 2 1PX -0.15901 0.11799 0.13917 0.05697 0.14000 3 1PY -0.01225 -0.19356 0.18216 0.18775 -0.02879 4 1PZ 0.00544 0.04148 -0.03961 -0.12280 0.01889 5 2 C 1S -0.30296 -0.09519 0.27799 0.30086 -0.04501 6 1PX -0.01276 0.21806 0.02365 -0.10820 -0.13307 7 1PY 0.05419 0.07613 0.08099 -0.03496 -0.18921 8 1PZ -0.01823 -0.03935 -0.01898 -0.00751 0.07502 9 3 C 1S -0.09021 0.23822 -0.00209 -0.16188 -0.15950 10 1PX 0.16609 0.00858 -0.21959 -0.19540 0.08560 11 1PY -0.06610 0.08949 0.09145 -0.02750 -0.18016 12 1PZ 0.02441 -0.03698 -0.02922 0.00136 0.06871 13 4 C 1S 0.27562 -0.15695 -0.21703 -0.00735 0.20561 14 1PX 0.06863 -0.05352 -0.09697 -0.02494 0.06384 15 1PY -0.07722 0.15885 -0.11145 -0.20180 0.02250 16 1PZ 0.02840 -0.06216 0.04497 0.06639 -0.00671 17 5 C 1S 0.15506 -0.10782 0.21614 0.15914 -0.18731 18 1PX 0.16862 -0.18575 -0.05133 0.15070 0.03801 19 1PY 0.03658 -0.06697 -0.10214 0.01517 0.18086 20 1PZ -0.01466 0.01900 0.04347 -0.02003 -0.06458 21 6 C 1S -0.20892 0.22686 -0.03433 -0.23286 0.03741 22 1PX 0.07404 -0.02528 0.21741 0.09371 -0.16372 23 1PY -0.06818 -0.09894 -0.06298 0.07101 0.18554 24 1PZ 0.02250 0.01931 0.03712 -0.05804 -0.06364 25 7 C 1S 0.24379 -0.21811 -0.16334 -0.08753 -0.25373 26 1PX -0.15901 -0.11800 -0.13916 0.05697 0.14001 27 1PY 0.01225 -0.19355 0.18216 -0.18775 0.02878 28 1PZ 0.00545 -0.04148 0.03962 -0.12280 0.01889 29 8 C 1S 0.30296 -0.09519 0.27799 -0.30086 0.04501 30 1PX -0.01276 -0.21806 -0.02365 -0.10820 -0.13306 31 1PY -0.05419 0.07614 0.08099 0.03497 0.18920 32 1PZ -0.01822 0.03937 0.01899 -0.00752 0.07505 33 9 C 1S 0.09022 0.23822 -0.00209 0.16188 0.15950 34 1PX 0.16609 -0.00857 0.21960 -0.19540 0.08560 35 1PY 0.06610 0.08949 0.09145 0.02750 0.18016 36 1PZ 0.02439 0.03698 0.02919 0.00138 0.06871 37 10 C 1S -0.27562 -0.15695 -0.21703 0.00735 -0.20561 38 1PX 0.06864 0.05353 0.09696 -0.02493 0.06384 39 1PY 0.07722 0.15885 -0.11145 0.20181 -0.02250 40 1PZ 0.02839 0.06215 -0.04498 0.06639 -0.00671 41 11 C 1S -0.15506 -0.10782 0.21614 -0.15914 0.18731 42 1PX 0.16862 0.18575 0.05133 0.15070 0.03800 43 1PY -0.03658 -0.06696 -0.10214 -0.01517 -0.18086 44 1PZ -0.01468 -0.01903 -0.04347 -0.02005 -0.06458 45 12 C 1S 0.20892 0.22686 -0.03433 0.23287 -0.03742 46 1PX 0.07404 0.02527 -0.21742 0.09370 -0.16373 47 1PY 0.06819 -0.09893 -0.06298 -0.07101 -0.18554 48 1PZ 0.02249 -0.01931 -0.03710 -0.05805 -0.06361 49 13 H 1S -0.10475 -0.06649 0.16445 0.14719 -0.08143 50 14 H 1S -0.03289 0.13506 -0.01150 -0.10875 -0.11745 51 15 H 1S 0.14538 -0.08583 -0.13035 -0.00857 0.11077 52 16 H 1S 0.08662 -0.05628 0.11576 0.09581 -0.13815 53 17 H 1S -0.08357 0.12491 -0.02452 -0.15916 -0.01449 54 18 H 1S 0.10475 -0.06649 0.16445 -0.14720 0.08143 55 19 H 1S 0.03290 0.13506 -0.01149 0.10874 0.11745 56 20 H 1S -0.14538 -0.08584 -0.13035 0.00857 -0.11077 57 21 H 1S -0.08662 -0.05628 0.11576 -0.09581 0.13815 58 22 H 1S 0.08358 0.12491 -0.02452 0.15916 0.01448 59 23 H 1S -0.03253 0.13202 -0.00803 -0.11724 -0.11571 60 24 H 1S 0.14525 -0.08871 -0.12737 -0.01652 0.11243 61 25 H 1S 0.08585 -0.06185 0.12055 0.08261 -0.13544 62 26 H 1S -0.07891 0.14631 -0.04000 -0.12371 -0.01925 63 27 H 1S 0.07890 0.14631 -0.04000 0.12371 0.01926 64 28 H 1S -0.08585 -0.06185 0.12055 -0.08261 0.13543 65 29 H 1S -0.14525 -0.08871 -0.12737 0.01652 -0.11244 66 30 H 1S 0.03253 0.13202 -0.00803 0.11724 0.11571 11 12 13 14 15 O O O O O Eigenvalues -- -0.65222 -0.64766 -0.64576 -0.60069 -0.59495 1 1 C 1S 0.00079 -0.00228 -0.01067 -0.00114 -0.19089 2 1PX 0.00040 0.13383 0.25785 -0.03919 0.19916 3 1PY 0.03982 0.02046 -0.02823 0.02102 0.04687 4 1PZ 0.12264 0.06651 -0.03249 -0.01282 -0.01021 5 2 C 1S 0.02496 -0.01962 0.00328 0.16029 0.18604 6 1PX 0.00916 0.05138 0.11043 -0.16784 -0.09466 7 1PY 0.04750 -0.08016 -0.20452 0.18519 0.13537 8 1PZ 0.09848 0.11671 0.02181 -0.08440 -0.03514 9 3 C 1S -0.00619 -0.00640 -0.02439 -0.10202 -0.15115 10 1PX -0.02733 -0.03485 -0.11352 0.02742 -0.07491 11 1PY 0.08496 -0.02905 -0.22582 0.11802 -0.10050 12 1PZ 0.21076 0.22968 -0.04004 -0.06704 0.05905 13 4 C 1S -0.00031 0.00839 0.01958 0.07668 0.15705 14 1PX 0.00159 -0.10097 -0.19155 0.32631 0.15073 15 1PY 0.08117 0.11360 -0.06130 -0.02596 0.00799 16 1PZ 0.29259 0.25616 -0.14021 -0.00712 0.01015 17 5 C 1S 0.00799 -0.01237 -0.01518 -0.10632 -0.16022 18 1PX 0.02946 -0.07620 -0.10043 0.08815 -0.07112 19 1PY 0.11064 0.19074 0.13447 -0.11016 0.10553 20 1PZ 0.28954 0.22828 -0.20663 0.04339 -0.04382 21 6 C 1S -0.02112 0.02283 0.01192 0.09069 0.14064 22 1PX -0.01331 0.05959 0.08875 -0.17161 -0.05433 23 1PY 0.09174 0.16536 0.15035 -0.16501 -0.14256 24 1PZ 0.22969 0.15770 -0.16119 0.08165 0.03323 25 7 C 1S -0.00079 -0.00228 -0.01067 0.00113 -0.19089 26 1PX 0.00067 -0.13383 -0.25785 -0.03919 -0.19916 27 1PY -0.03982 0.02044 -0.02825 -0.02102 0.04688 28 1PZ 0.12266 -0.06643 0.03258 -0.01281 0.01022 29 8 C 1S -0.02497 -0.01962 0.00326 -0.16028 0.18604 30 1PX 0.00927 -0.05140 -0.11042 -0.16785 0.09466 31 1PY -0.04731 -0.08018 -0.20454 -0.18518 0.13535 32 1PZ 0.09856 -0.11666 -0.02175 -0.08441 0.03516 33 9 C 1S 0.00622 -0.00639 -0.02439 0.10202 -0.15115 34 1PX -0.02740 0.03482 0.11351 0.02741 0.07490 35 1PY -0.08479 -0.02909 -0.22588 -0.11801 -0.10051 36 1PZ 0.21086 -0.22957 0.04016 -0.06707 -0.05903 37 10 C 1S 0.00030 0.00838 0.01958 -0.07668 0.15705 38 1PX 0.00145 0.10094 0.19156 0.32631 -0.15073 39 1PY -0.08118 0.11355 -0.06135 0.02596 0.00799 40 1PZ 0.29264 -0.25601 0.14039 -0.00716 -0.01013 41 11 C 1S -0.00797 -0.01236 -0.01519 0.10632 -0.16022 42 1PX 0.02940 0.07618 0.10048 0.08816 0.07112 43 1PY -0.11082 0.19067 0.13440 0.11015 0.10553 44 1PZ 0.28952 -0.22813 0.20682 0.04340 0.04379 45 12 C 1S 0.02109 0.02284 0.01194 -0.09069 0.14064 46 1PX -0.01319 -0.05962 -0.08874 -0.17160 0.05432 47 1PY -0.09192 0.16531 0.15029 0.16500 -0.14256 48 1PZ 0.22966 -0.15757 0.16135 0.08170 -0.03325 49 13 H 1S 0.01220 -0.08982 -0.14582 0.24014 0.21476 50 14 H 1S -0.12448 -0.15539 -0.04184 0.02107 -0.13534 51 15 H 1S -0.15999 -0.18639 0.01187 0.17893 0.12639 52 16 H 1S -0.15602 -0.20515 -0.01910 0.01294 -0.12578 53 17 H 1S 0.12195 0.06886 -0.13177 0.15155 0.11811 54 18 H 1S -0.01204 -0.08984 -0.14582 -0.24014 0.21476 55 19 H 1S 0.12460 -0.15532 -0.04175 -0.02108 -0.13532 56 20 H 1S 0.16008 -0.18630 0.01198 -0.17893 0.12640 57 21 H 1S 0.15614 -0.20506 -0.01899 -0.01293 -0.12579 58 22 H 1S -0.12190 0.06880 -0.13184 -0.15156 0.11812 59 23 H 1S 0.11254 0.05956 -0.16446 -0.00243 -0.11354 60 24 H 1S 0.16046 0.11060 -0.15116 0.16243 0.14033 61 25 H 1S 0.17259 0.09314 -0.17527 0.01569 -0.13063 62 26 H 1S -0.13621 -0.14762 -0.03333 0.12391 0.14524 63 27 H 1S 0.13631 -0.14755 -0.03324 -0.12389 0.14523 64 28 H 1S -0.17252 0.09305 -0.17540 -0.01570 -0.13062 65 29 H 1S -0.16043 0.11051 -0.15127 -0.16242 0.14032 66 30 H 1S -0.11246 0.05950 -0.16454 0.00244 -0.11356 16 17 18 19 20 O O O O O Eigenvalues -- -0.56160 -0.55457 -0.54841 -0.53126 -0.52811 1 1 C 1S 0.00843 0.00782 0.01079 -0.20925 0.04662 2 1PX -0.01232 0.00185 -0.01097 -0.10285 0.02302 3 1PY 0.27164 0.01696 0.07624 0.04858 0.20415 4 1PZ -0.03088 -0.13833 -0.06014 -0.04906 -0.17257 5 2 C 1S -0.03932 0.00257 -0.01537 0.10211 0.01547 6 1PX -0.22365 -0.06978 -0.06519 0.03006 -0.23961 7 1PY -0.13283 -0.00506 -0.02674 0.14339 -0.17665 8 1PZ 0.04574 0.05105 0.11087 -0.07828 -0.02462 9 3 C 1S 0.00783 -0.00648 0.01088 -0.05129 -0.00015 10 1PX 0.25280 0.06910 0.08020 -0.12435 0.24012 11 1PY -0.14653 0.09877 0.06693 -0.25025 -0.14083 12 1PZ -0.05513 0.29947 0.31895 0.07665 -0.07904 13 4 C 1S -0.00169 0.00064 -0.00770 0.12673 -0.02334 14 1PX 0.00027 0.03448 -0.02296 -0.15097 0.04015 15 1PY 0.22246 0.13878 0.13788 0.04761 0.25981 16 1PZ -0.17546 0.17864 0.11835 -0.00440 -0.08190 17 5 C 1S -0.00640 -0.00758 0.00916 -0.05211 0.01439 18 1PX -0.24868 -0.06039 -0.06703 -0.20127 -0.18029 19 1PY -0.10625 -0.09343 -0.11345 0.21202 -0.14593 20 1PZ 0.06654 -0.11573 -0.17821 -0.05431 0.19415 21 6 C 1S 0.02594 0.01313 -0.01344 0.06860 -0.04214 22 1PX 0.23566 0.05284 0.07565 0.14339 0.20801 23 1PY -0.08776 -0.14708 -0.14325 -0.18281 -0.06674 24 1PZ 0.14954 -0.29742 -0.27699 0.06708 0.07714 25 7 C 1S 0.00843 -0.00781 0.01081 0.20925 -0.04662 26 1PX 0.01233 0.00185 0.01097 -0.10286 0.02300 27 1PY 0.27164 -0.01700 0.07625 -0.04858 -0.20413 28 1PZ 0.03086 -0.13833 0.06014 -0.04907 -0.17256 29 8 C 1S -0.03933 -0.00259 -0.01535 -0.10210 -0.01545 30 1PX 0.22364 -0.06978 0.06518 0.03004 -0.23962 31 1PY -0.13283 0.00507 -0.02674 -0.14337 0.17663 32 1PZ -0.04576 0.05106 -0.11089 -0.07831 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0.21600 -0.23656 66 30 H 1S -0.07833 -0.05863 0.09725 0.13151 -0.12735 46 47 48 49 50 V V V V V Eigenvalues -- 0.19869 0.20098 0.20727 0.21331 0.21361 1 1 C 1S 0.32806 0.19442 0.27008 -0.02950 0.00115 2 1PX -0.25037 0.13543 -0.16817 0.02830 -0.00077 3 1PY -0.14748 0.09511 0.28495 -0.06431 -0.01627 4 1PZ 0.03434 -0.04929 -0.07925 -0.03303 -0.07628 5 2 C 1S 0.07352 -0.02696 -0.07415 0.00537 0.00202 6 1PX 0.16825 0.18987 0.16828 -0.01983 0.00753 7 1PY -0.01657 0.18468 0.25901 -0.01607 0.02884 8 1PZ 0.00923 -0.06572 -0.10202 0.06775 0.05788 9 3 C 1S 0.04071 -0.06900 0.04311 -0.00557 -0.00504 10 1PX 0.17227 0.11625 0.09729 -0.01533 0.00623 11 1PY -0.01657 0.21184 0.01193 -0.09799 -0.08453 12 1PZ 0.03204 -0.05654 -0.05263 -0.23620 -0.24354 13 4 C 1S -0.03644 0.16265 0.08608 -0.01498 0.00474 14 1PX 0.24373 -0.30137 -0.08313 0.02040 -0.01926 15 1PY 0.06202 -0.04169 -0.12281 -0.04878 -0.07484 16 1PZ 0.01353 0.04336 0.00441 -0.18333 -0.17449 17 5 C 1S 0.14482 -0.09648 -0.05518 0.01056 -0.00930 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C 1S 0.00730 0.12238 -0.32354 -0.34182 -0.21679 30 1PX 0.01559 0.01404 -0.03485 -0.19167 0.06303 31 1PY 0.02905 -0.03372 0.15096 -0.12139 0.25679 32 1PZ -0.01700 -0.04484 0.04832 -0.04754 0.09425 33 9 C 1S 0.00966 -0.01278 0.03109 -0.00920 0.10295 34 1PX 0.00748 -0.05762 0.15699 0.06224 0.15724 35 1PY -0.10192 -0.03650 -0.19394 -0.02047 -0.06801 36 1PZ 0.26589 0.27160 0.03090 0.01446 -0.07061 37 10 C 1S 0.00939 0.03688 -0.09792 -0.09232 0.06054 38 1PX -0.01830 0.03587 -0.09227 0.04319 -0.18333 39 1PY 0.05829 0.05146 0.00779 0.01337 0.00006 40 1PZ -0.14372 -0.13151 -0.06027 -0.01058 0.06102 41 11 C 1S 0.01051 0.01288 -0.03982 -0.07321 0.09103 42 1PX -0.01064 -0.03857 0.09788 0.06581 0.02153 43 1PY 0.06892 0.00423 0.16942 0.09965 0.06730 44 1PZ -0.17989 -0.19408 0.00131 0.02524 -0.00938 45 12 C 1S 0.04256 0.03957 -0.13013 -0.13880 0.06900 46 1PX 0.01968 -0.01721 0.02002 -0.03016 0.09870 47 1PY -0.12064 -0.05699 -0.10692 -0.03769 -0.20880 48 1PZ 0.25463 0.25616 0.06898 0.01093 -0.09171 49 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0.23811 0.24210 0.24225 0.24624 0.24955 1 1 C 1S 0.01730 -0.00528 0.04559 -0.13838 -0.08015 2 1PX -0.17267 -0.01065 0.03963 -0.09972 0.05806 3 1PY -0.03311 -0.01603 -0.00539 0.06353 0.13751 4 1PZ 0.00893 -0.02710 -0.04703 -0.04121 -0.03464 5 2 C 1S -0.08886 -0.00292 -0.01966 -0.12514 -0.23990 6 1PX 0.19664 0.00981 -0.01294 -0.01109 -0.03053 7 1PY -0.28103 -0.00838 0.07121 -0.21623 -0.13271 8 1PZ 0.11040 0.04407 0.01753 0.08471 0.04997 9 3 C 1S -0.04612 -0.00179 0.00493 0.17512 0.19520 10 1PX 0.08740 0.00418 -0.02142 -0.03609 -0.10808 11 1PY 0.07843 -0.06497 -0.09242 0.16843 0.13532 12 1PZ -0.02404 -0.19514 -0.18146 -0.07422 -0.05094 13 4 C 1S -0.09363 -0.00483 0.00619 0.14288 0.16963 14 1PX -0.15414 -0.00641 0.02491 0.07318 0.12307 15 1PY -0.01414 0.10548 0.09981 0.04082 0.02930 16 1PZ -0.01146 0.27609 0.27197 0.00227 -0.01361 17 5 C 1S -0.10483 -0.00092 0.01019 0.17275 0.17668 18 1PX 0.00451 0.00282 -0.01451 0.05236 0.00574 19 1PY 0.01514 -0.09722 -0.08738 -0.13704 -0.10674 20 1PZ 0.01140 -0.26312 -0.26292 0.02874 0.04625 21 6 C 1S -0.09482 0.00683 -0.02797 0.15810 0.09314 22 1PX 0.10379 -0.00158 -0.00044 -0.12559 -0.14305 23 1PY 0.10438 0.06177 0.04018 0.06771 0.02053 24 1PZ -0.04683 0.16728 0.17881 0.00451 -0.01729 25 7 C 1S -0.01742 0.00520 0.04562 -0.13839 0.08014 26 1PX -0.17256 -0.01059 -0.03958 0.09972 0.05806 27 1PY 0.03305 0.01604 -0.00540 0.06353 -0.13751 28 1PZ 0.00890 -0.02712 0.04700 0.04122 -0.03465 29 8 C 1S 0.08897 0.00293 -0.01967 -0.12516 0.23988 30 1PX 0.19659 0.00981 0.01289 0.01109 -0.03053 31 1PY 0.28085 0.00829 0.07115 -0.21622 0.13266 32 1PZ 0.11038 0.04407 -0.01752 -0.08476 0.05002 33 9 C 1S 0.04605 0.00181 0.00491 0.17514 -0.19518 34 1PX 0.08730 0.00414 0.02142 0.03611 -0.10809 35 1PY -0.07840 0.06507 -0.09236 0.16842 -0.13529 36 1PZ -0.02401 -0.19526 0.18130 0.07427 -0.05096 37 10 C 1S 0.09358 0.00486 0.00614 0.14290 -0.16962 38 1PX -0.15403 -0.00637 -0.02490 -0.07320 0.12307 39 1PY 0.01417 -0.10554 0.09971 0.04084 -0.02930 40 1PZ -0.01157 0.27629 -0.27176 -0.00231 -0.01360 41 11 C 1S 0.10476 0.00095 0.01014 0.17276 -0.17667 42 1PX 0.00451 0.00275 0.01455 -0.05237 0.00574 43 1PY -0.01521 0.09724 -0.08728 -0.13707 0.10674 44 1PZ 0.01152 -0.26332 0.26273 -0.02869 0.04622 45 12 C 1S 0.09475 -0.00675 -0.02802 0.15811 -0.09313 46 1PX 0.10372 -0.00153 0.00037 0.12561 -0.14305 47 1PY -0.10424 -0.06179 0.04016 0.06772 -0.02053 48 1PZ -0.04685 0.16741 -0.17868 -0.00457 -0.01726 49 13 H 1S 0.39311 0.02489 -0.03515 0.23719 0.26365 50 14 H 1S -0.03188 -0.15264 -0.13415 -0.17577 -0.14429 51 15 H 1S 0.12188 0.22290 0.19627 -0.09289 -0.14360 52 16 H 1S 0.06881 -0.20448 -0.20038 -0.17615 -0.13660 53 17 H 1S 0.14227 -0.13182 -0.12796 -0.10988 -0.06630 54 18 H 1S -0.39305 -0.02484 -0.03507 0.23720 -0.26362 55 19 H 1S 0.03184 0.15272 -0.13403 -0.17582 0.14430 56 20 H 1S -0.12169 -0.22307 0.19616 -0.09286 0.14358 57 21 H 1S -0.06888 0.20459 -0.20019 -0.17620 0.13660 58 22 H 1S -0.14219 0.13188 -0.12781 -0.10992 0.06630 59 23 H 1S -0.03956 0.14545 0.15862 -0.16081 -0.14202 60 24 H 1S 0.14605 -0.21010 -0.22791 -0.11657 -0.14061 61 25 H 1S 0.04499 0.20513 0.20356 -0.14687 -0.14546 62 26 H 1S 0.13162 0.12630 0.13324 -0.06821 -0.07837 63 27 H 1S -0.13147 -0.12642 0.13320 -0.06820 0.07836 64 28 H 1S -0.04487 -0.20532 0.20344 -0.14685 0.14543 65 29 H 1S -0.14606 0.21024 -0.22769 -0.11662 0.14062 66 30 H 1S 0.03958 -0.14559 0.15850 -0.16079 0.14197 61 62 63 64 65 V V V V V Eigenvalues -- 0.25696 0.25988 0.26039 0.26277 0.26506 1 1 C 1S -0.05652 -0.01613 0.02501 -0.00837 -0.05049 2 1PX -0.06911 0.02960 0.02390 -0.01488 -0.05942 3 1PY 0.09925 -0.10769 0.01826 0.08138 0.03158 4 1PZ -0.05899 0.03059 -0.00126 -0.01760 -0.01809 5 2 C 1S 0.01285 0.01873 0.00563 -0.04380 0.02342 6 1PX 0.10884 -0.14082 0.10749 -0.06254 0.11074 7 1PY -0.02243 -0.00657 0.00436 0.03704 -0.07419 8 1PZ 0.01465 0.00499 -0.00365 -0.01701 0.02893 9 3 C 1S -0.12122 0.23922 -0.28749 0.27320 -0.28768 10 1PX 0.04610 0.01902 -0.06285 0.07720 -0.05978 11 1PY -0.07701 0.10484 -0.07492 -0.01101 0.03191 12 1PZ 0.02334 -0.04103 0.03040 0.00525 -0.01250 13 4 C 1S -0.23430 0.18509 0.00017 -0.30249 0.34738 14 1PX -0.12285 0.05832 0.01229 -0.06831 0.01574 15 1PY 0.06140 -0.15316 0.15688 -0.06925 0.02521 16 1PZ -0.01555 0.05903 -0.06156 0.02415 -0.00739 17 5 C 1S -0.00398 -0.30421 0.34211 -0.06322 -0.22621 18 1PX 0.16802 -0.13613 0.03578 0.09842 -0.02681 19 1PY 0.05489 0.03259 -0.08699 0.09513 -0.03770 20 1PZ -0.03607 -0.01517 0.03948 -0.03292 0.00964 21 6 C 1S 0.35824 -0.09398 -0.14522 0.24823 0.13926 22 1PX -0.05757 0.10649 -0.08241 -0.01310 0.02827 23 1PY -0.07146 0.02135 0.03289 -0.08550 0.01638 24 1PZ 0.06136 -0.00451 -0.02533 0.02336 0.00350 25 7 C 1S -0.05652 0.01613 0.02500 0.00837 -0.05049 26 1PX 0.06912 0.02960 -0.02390 -0.01488 0.05942 27 1PY 0.09925 0.10769 0.01824 -0.08138 0.03159 28 1PZ 0.05898 0.03059 0.00126 -0.01759 0.01809 29 8 C 1S 0.01285 -0.01873 0.00563 0.04380 0.02342 30 1PX -0.10885 -0.14084 -0.10747 -0.06255 -0.11074 31 1PY -0.02243 0.00657 0.00436 -0.03704 -0.07418 32 1PZ -0.01464 0.00500 0.00366 -0.01701 -0.02892 33 9 C 1S -0.12124 -0.23928 -0.28745 -0.27322 -0.28766 34 1PX -0.04610 0.01903 0.06285 0.07721 0.05978 35 1PY -0.07702 -0.10486 -0.07490 0.01101 0.03191 36 1PZ -0.02333 -0.04103 -0.03039 0.00525 0.01251 37 10 C 1S -0.23430 -0.18506 0.00022 0.30252 0.34737 38 1PX 0.12286 0.05832 -0.01230 -0.06832 -0.01573 39 1PY 0.06141 0.15320 0.15685 0.06925 0.02521 40 1PZ 0.01553 0.05903 0.06155 0.02415 0.00738 41 11 C 1S -0.00395 0.30429 0.34203 0.06320 -0.22624 42 1PX -0.16802 -0.13613 -0.03576 0.09842 0.02680 43 1PY 0.05488 -0.03261 -0.08699 -0.09514 -0.03769 44 1PZ 0.03609 -0.01516 -0.03948 -0.03293 -0.00963 45 12 C 1S 0.35823 0.09393 -0.14523 -0.24823 0.13928 46 1PX 0.05757 0.10650 0.08239 -0.01311 -0.02827 47 1PY -0.07146 -0.02134 0.03290 0.08551 0.01637 48 1PZ -0.06138 -0.00451 0.02532 0.02336 -0.00351 49 13 H 1S 0.04775 -0.05771 0.02949 -0.01733 0.06989 50 14 H 1S 0.07791 -0.17318 0.20374 -0.17063 0.16629 51 15 H 1S 0.18574 -0.12817 -0.00566 0.19910 -0.20822 52 16 H 1S -0.01599 0.21073 -0.23062 0.05039 0.12529 53 17 H 1S -0.26490 0.07290 0.09557 -0.17403 -0.07611 54 18 H 1S 0.04775 0.05772 0.02947 0.01733 0.06988 55 19 H 1S 0.07792 0.17322 0.20370 0.17063 0.16627 56 20 H 1S 0.18575 0.12816 -0.00569 -0.19912 -0.20821 57 21 H 1S -0.01601 -0.21078 -0.23057 -0.05038 0.12530 58 22 H 1S -0.26491 -0.07287 0.09558 0.17403 -0.07613 59 23 H 1S 0.08332 -0.17090 0.20092 -0.17164 0.16681 60 24 H 1S 0.17718 -0.13108 -0.00164 0.20133 -0.21082 61 25 H 1S 0.00371 0.21528 -0.24031 0.04731 0.13111 62 26 H 1S -0.20966 0.07693 0.07311 -0.18811 -0.06005 63 27 H 1S -0.20964 -0.07690 0.07311 0.18811 -0.06007 64 28 H 1S 0.00369 -0.21534 -0.24026 -0.04730 0.13113 65 29 H 1S 0.17718 0.13106 -0.00168 -0.20136 -0.21081 66 30 H 1S 0.08334 0.17096 0.20090 0.17166 0.16681 66 V Eigenvalues -- 0.26737 1 1 C 1S -0.00422 2 1PX 0.10993 3 1PY -0.12817 4 1PZ 0.03120 5 2 C 1S 0.02387 6 1PX -0.13223 7 1PY 0.04195 8 1PZ -0.01176 9 3 C 1S 0.20905 10 1PX 0.02855 11 1PY -0.00842 12 1PZ 0.00150 13 4 C 1S -0.19375 14 1PX 0.02898 15 1PY -0.01043 16 1PZ 0.00460 17 5 C 1S 0.25731 18 1PX -0.05310 19 1PY -0.01243 20 1PZ 0.00295 21 6 C 1S -0.32641 22 1PX -0.02273 23 1PY 0.05449 24 1PZ -0.01028 25 7 C 1S 0.00422 26 1PX 0.10993 27 1PY 0.12816 28 1PZ 0.03119 29 8 C 1S -0.02387 30 1PX -0.13222 31 1PY -0.04195 32 1PZ -0.01176 33 9 C 1S -0.20904 34 1PX 0.02854 35 1PY 0.00841 36 1PZ 0.00151 37 10 C 1S 0.19374 38 1PX 0.02898 39 1PY 0.01043 40 1PZ 0.00459 41 11 C 1S -0.25731 42 1PX -0.05310 43 1PY 0.01243 44 1PZ 0.00296 45 12 C 1S 0.32642 46 1PX -0.02273 47 1PY -0.05450 48 1PZ -0.01028 49 13 H 1S -0.08794 50 14 H 1S -0.12062 51 15 H 1S 0.10587 52 16 H 1S -0.14704 53 17 H 1S 0.19919 54 18 H 1S 0.08793 55 19 H 1S 0.12060 56 20 H 1S -0.10585 57 21 H 1S 0.14704 58 22 H 1S -0.19919 59 23 H 1S -0.11933 60 24 H 1S 0.10509 61 25 H 1S -0.14532 62 26 H 1S 0.21666 63 27 H 1S -0.21666 64 28 H 1S 0.14533 65 29 H 1S -0.10508 66 30 H 1S 0.11932 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08085 2 1PX -0.01380 0.94631 3 1PY 0.00334 0.00608 0.96883 4 1PZ -0.00209 -0.00262 0.01546 1.00487 5 2 C 1S 0.29490 0.23718 0.39423 -0.13901 1.10365 6 1PX -0.25087 -0.07616 -0.31827 0.11439 -0.03711 7 1PY -0.40093 -0.29161 -0.28786 0.45058 0.05731 8 1PZ 0.14952 0.10961 0.45510 0.76470 -0.02075 9 3 C 1S -0.00281 -0.00039 0.00159 -0.00156 0.25680 10 1PX 0.01441 0.00327 0.02122 -0.00586 -0.51625 11 1PY 0.01071 -0.00768 0.00083 -0.03471 -0.03672 12 1PZ -0.00394 0.00261 -0.03516 -0.08050 0.01551 13 4 C 1S -0.03146 -0.02174 0.00288 -0.00070 0.00774 14 1PX 0.02900 0.02076 -0.00366 0.00080 0.00649 15 1PY 0.00360 0.00307 -0.03510 0.01771 0.00747 16 1PZ -0.00141 -0.00116 0.01794 0.00661 -0.00281 17 5 C 1S 0.00333 0.00373 -0.00824 0.00378 -0.02959 18 1PX 0.00598 -0.00210 -0.00793 0.00148 0.00862 19 1PY -0.01088 0.00717 0.01207 -0.00828 -0.02515 20 1PZ 0.00403 -0.00264 -0.00895 -0.00896 0.00934 21 6 C 1S 0.25989 0.21987 -0.34543 0.12300 -0.00312 22 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0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.854715 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867510 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.868237 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.847354 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.854766 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867246 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.867344 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.851292 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.851292 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.867344 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.867245 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854764 Mulliken charges: 1 1 C -0.000865 2 C -0.184724 3 C -0.267545 4 C -0.262736 5 C -0.256581 6 C -0.292030 7 C -0.000861 8 C -0.184725 9 C -0.267545 10 C -0.262736 11 C -0.256582 12 C -0.292031 13 H 0.142943 14 H 0.145286 15 H 0.132491 16 H 0.131764 17 H 0.152646 18 H 0.142942 19 H 0.145285 20 H 0.132490 21 H 0.131763 22 H 0.152646 23 H 0.145234 24 H 0.132754 25 H 0.132656 26 H 0.148708 27 H 0.148708 28 H 0.132656 29 H 0.132755 30 H 0.145236 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000865 2 C -0.041781 3 C 0.022976 4 C 0.002508 5 C 0.007838 6 C 0.009324 7 C -0.000861 8 C -0.041783 9 C 0.022976 10 C 0.002508 11 C 0.007837 12 C 0.009323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.6616 Z= 0.0004 Tot= 0.6616 N-N= 4.136513848916D+02 E-N=-7.407663455211D+02 KE=-4.429351196001D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179996 -1.238075 2 O -1.174309 -1.227803 3 O -1.055142 -1.106400 4 O -1.020347 -1.072056 5 O -1.011146 -1.061262 6 O -0.949234 -0.992275 7 O -0.840826 -0.870170 8 O -0.820089 -0.846790 9 O -0.779477 -0.814994 10 O -0.752997 -0.778584 11 O -0.652224 -0.683779 12 O -0.647661 -0.676348 13 O -0.645760 -0.664164 14 O -0.600691 -0.642708 15 O -0.594952 -0.665003 16 O -0.561605 -0.532626 17 O -0.554567 -0.596760 18 O -0.548407 -0.587644 19 O -0.531262 -0.567172 20 O -0.528111 -0.507378 21 O -0.490672 -0.518633 22 O -0.487050 -0.527830 23 O -0.478961 -0.494206 24 O -0.476732 -0.505057 25 O -0.471991 -0.522632 26 O -0.430946 -0.448127 27 O -0.418102 -0.441271 28 O -0.406563 -0.419219 29 O -0.402769 -0.429532 30 O -0.389988 -0.456688 31 O -0.388949 -0.456920 32 O -0.340203 -0.414117 33 O -0.295701 -0.380532 34 V 0.030099 -0.311309 35 V 0.074117 -0.287504 36 V 0.150544 -0.218496 37 V 0.158586 -0.218294 38 V 0.164184 -0.210081 39 V 0.167066 -0.206739 40 V 0.185620 -0.183563 41 V 0.189146 -0.207667 42 V 0.190886 -0.186299 43 V 0.192502 -0.202964 44 V 0.197123 -0.280424 45 V 0.197186 -0.280710 46 V 0.198686 -0.223966 47 V 0.200976 -0.206680 48 V 0.207268 -0.214566 49 V 0.213311 -0.262338 50 V 0.213607 -0.262512 51 V 0.228523 -0.247885 52 V 0.228561 -0.245636 53 V 0.229274 -0.230463 54 V 0.229521 -0.278577 55 V 0.237565 -0.213006 56 V 0.238111 -0.243878 57 V 0.242102 -0.229336 58 V 0.242248 -0.228380 59 V 0.246236 -0.240859 60 V 0.249552 -0.242107 61 V 0.256965 -0.243627 62 V 0.259883 -0.235167 63 V 0.260385 -0.245608 64 V 0.262773 -0.248926 65 V 0.265060 -0.250959 66 V 0.267375 -0.247373 Total kinetic energy from orbitals=-4.429351196001D+01 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 0.109369234 -0.074929527 -0.000279554 2 6 -0.103410645 -0.089786905 0.000103706 3 6 0.088933680 -0.048136407 0.000129632 4 6 0.052873819 0.089679269 -0.000106303 5 6 -0.050525315 0.090742444 -0.000311335 6 6 -0.088565151 -0.048140276 0.000759731 7 6 0.091395191 -0.043094868 -0.085817329 8 6 0.037148481 0.128742585 0.028306774 9 6 0.064289931 -0.041938158 -0.065836159 10 6 -0.052619341 -0.089829347 -0.000013761 11 6 -0.085127816 -0.011000610 0.058476469 12 6 0.009348256 0.094713209 0.033231821 13 1 -0.002461366 0.005403450 0.000298935 14 1 0.029127751 -0.004299305 0.025197466 15 1 0.015261762 0.025707929 0.023870305 16 1 -0.014931398 0.026113104 0.024012321 17 1 -0.028784661 -0.003901825 -0.025288519 18 1 -0.005071314 -0.000975170 0.002945066 19 1 -0.001864553 -0.011722488 -0.036890578 20 1 -0.028453278 -0.017949918 -0.018215890 21 1 -0.038131456 0.005084360 -0.001258164 22 1 0.008325809 0.015925060 0.034064457 23 1 0.029227154 -0.004355070 -0.025085467 24 1 0.015285949 0.025633905 -0.023949284 25 1 -0.014892183 0.025951782 -0.024262779 26 1 -0.028652640 -0.002515348 0.025175799 27 1 -0.020995343 0.031705480 -0.003880291 28 1 -0.010927759 -0.010777643 0.035332611 29 1 -0.001575780 -0.033696841 0.018065640 30 1 0.026402984 -0.028352873 0.001224683 ------------------------------------------------------------------- Cartesian Forces: Max 0.128742585 RMS 0.044776555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.161491936 RMS 0.036095684 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01271 0.01869 0.01869 0.02083 0.02083 Eigenvalues --- 0.02129 0.02129 0.02161 0.02161 0.02163 Eigenvalues --- 0.02163 0.03779 0.03779 0.03953 0.03953 Eigenvalues --- 0.04522 0.04522 0.04781 0.04781 0.06077 Eigenvalues --- 0.06077 0.06269 0.06269 0.06665 0.06665 Eigenvalues --- 0.06744 0.06744 0.09702 0.09702 0.10209 Eigenvalues --- 0.10209 0.10274 0.10274 0.11049 0.11049 Eigenvalues --- 0.11059 0.11059 0.11577 0.11577 0.13073 Eigenvalues --- 0.13073 0.13450 0.13450 0.15999 0.15999 Eigenvalues --- 0.22102 0.22102 0.22126 0.22126 0.23535 Eigenvalues --- 0.23535 0.25000 0.25000 0.33640 0.33640 Eigenvalues --- 0.36736 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.41872 0.41872 0.42163 Eigenvalues --- 0.42163 0.45551 0.45551 0.45952 0.45952 Eigenvalues --- 0.46562 0.46562 0.46748 0.46748 RFO step: Lambda=-3.12318583D-01 EMin= 1.27081011D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.04797699 RMS(Int)= 0.00024612 Iteration 2 RMS(Cart)= 0.00036052 RMS(Int)= 0.00010165 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65017 -0.03260 0.00000 -0.02256 -0.02279 2.62739 R2 2.65010 0.10995 0.00000 0.06579 0.06567 2.71577 R3 2.76247 0.01533 0.00000 0.01052 0.01052 2.77299 R4 2.63293 0.11038 0.00000 0.06468 0.06457 2.69750 R5 2.07941 -0.00591 0.00000 -0.00425 -0.00425 2.07516 R6 2.63563 0.15987 0.00000 0.09720 0.09731 2.73294 R7 2.02201 0.03754 0.00000 0.02558 0.02558 2.04758 R8 2.02201 0.03755 0.00000 0.02559 0.02559 2.04759 R9 2.63556 0.15744 0.00000 0.09709 0.09731 2.73287 R10 2.02201 0.03693 0.00000 0.02516 0.02516 2.04717 R11 2.02201 0.03694 0.00000 0.02517 0.02517 2.04718 R12 2.63300 0.16149 0.00000 0.09796 0.09806 2.73107 R13 2.02201 0.03718 0.00000 0.02533 0.02533 2.04734 R14 2.02201 0.03723 0.00000 0.02537 0.02537 2.04737 R15 2.02201 0.03740 0.00000 0.02548 0.02548 2.04749 R16 2.02201 0.03721 0.00000 0.02535 0.02535 2.04736 R17 2.65017 -0.03260 0.00000 -0.02256 -0.02279 2.62739 R18 2.65010 0.10995 0.00000 0.06579 0.06567 2.71577 R19 2.63293 0.11038 0.00000 0.06468 0.06457 2.69750 R20 2.07942 -0.00591 0.00000 -0.00425 -0.00425 2.07517 R21 2.63563 0.15988 0.00000 0.09720 0.09731 2.73294 R22 2.02201 0.03754 0.00000 0.02558 0.02558 2.04758 R23 2.02201 0.03755 0.00000 0.02559 0.02559 2.04759 R24 2.63556 0.15744 0.00000 0.09709 0.09731 2.73287 R25 2.02201 0.03693 0.00000 0.02516 0.02516 2.04717 R26 2.02201 0.03695 0.00000 0.02517 0.02517 2.04718 R27 2.63300 0.16149 0.00000 0.09796 0.09806 2.73106 R28 2.02201 0.03718 0.00000 0.02533 0.02533 2.04734 R29 2.02201 0.03723 0.00000 0.02537 0.02537 2.04737 R30 2.02201 0.03740 0.00000 0.02548 0.02548 2.04749 R31 2.02201 0.03721 0.00000 0.02535 0.02535 2.04736 A1 2.07927 0.02904 0.00000 0.01841 0.01803 2.09731 A2 2.10193 -0.01647 0.00000 -0.01083 -0.01064 2.09129 A3 2.10198 -0.01256 0.00000 -0.00758 -0.00740 2.09459 A4 2.10012 0.03183 0.00000 0.02183 0.02147 2.12159 A5 2.08901 -0.01536 0.00000 -0.01036 -0.01018 2.07883 A6 2.09402 -0.01648 0.00000 -0.01147 -0.01129 2.08274 A7 2.09798 -0.00841 0.00000 -0.00729 -0.00729 2.09069 A8 1.86994 0.00044 0.00000 0.00001 0.00002 1.86996 A9 1.86994 0.00043 0.00000 -0.00004 -0.00002 1.86992 A10 1.86994 0.00682 0.00000 0.00697 0.00697 1.87691 A11 1.86994 0.00680 0.00000 0.00697 0.00697 1.87691 A12 1.87640 -0.00651 0.00000 -0.00723 -0.00726 1.86914 A13 2.09089 -0.02243 0.00000 -0.01336 -0.01297 2.07792 A14 1.87159 0.00767 0.00000 0.00513 0.00504 1.87663 A15 1.87159 0.00760 0.00000 0.00506 0.00496 1.87655 A16 1.87159 0.00785 0.00000 0.00533 0.00524 1.87683 A17 1.87159 0.00784 0.00000 0.00534 0.00524 1.87684 A18 1.87755 -0.00820 0.00000 -0.00775 -0.00772 1.86983 A19 2.09797 -0.02222 0.00000 -0.01306 -0.01268 2.08529 A20 1.86994 0.00782 0.00000 0.00527 0.00518 1.87512 A21 1.86994 0.00768 0.00000 0.00515 0.00505 1.87499 A22 1.86994 0.00756 0.00000 0.00500 0.00491 1.87485 A23 1.86994 0.00761 0.00000 0.00505 0.00495 1.87490 A24 1.87640 -0.00812 0.00000 -0.00768 -0.00765 1.86875 A25 2.10013 -0.00781 0.00000 -0.00654 -0.00656 2.09357 A26 1.86944 0.00006 0.00000 -0.00047 -0.00045 1.86899 A27 1.86944 0.00111 0.00000 0.00071 0.00073 1.87016 A28 1.86944 0.00653 0.00000 0.00661 0.00662 1.87605 A29 1.86944 0.00580 0.00000 0.00586 0.00587 1.87530 A30 1.87605 -0.00610 0.00000 -0.00677 -0.00679 1.86925 A31 2.10193 -0.01647 0.00000 -0.01083 -0.01064 2.09129 A32 2.10199 -0.01256 0.00000 -0.00758 -0.00740 2.09459 A33 2.07927 0.02904 0.00000 0.01841 0.01803 2.09730 A34 2.10013 0.03183 0.00000 0.02183 0.02147 2.12160 A35 2.08901 -0.01536 0.00000 -0.01036 -0.01018 2.07883 A36 2.09402 -0.01647 0.00000 -0.01147 -0.01129 2.08273 A37 2.09798 -0.00840 0.00000 -0.00729 -0.00729 2.09069 A38 1.86994 0.00044 0.00000 0.00000 0.00002 1.86996 A39 1.86994 0.00043 0.00000 -0.00004 -0.00002 1.86992 A40 1.86994 0.00682 0.00000 0.00697 0.00697 1.87691 A41 1.86994 0.00680 0.00000 0.00697 0.00697 1.87691 A42 1.87640 -0.00651 0.00000 -0.00723 -0.00726 1.86914 A43 2.09089 -0.02243 0.00000 -0.01336 -0.01297 2.07792 A44 1.87159 0.00766 0.00000 0.00513 0.00504 1.87663 A45 1.87159 0.00760 0.00000 0.00506 0.00496 1.87656 A46 1.87159 0.00786 0.00000 0.00534 0.00524 1.87683 A47 1.87159 0.00784 0.00000 0.00534 0.00524 1.87684 A48 1.87755 -0.00820 0.00000 -0.00775 -0.00772 1.86983 A49 2.09798 -0.02222 0.00000 -0.01306 -0.01269 2.08529 A50 1.86994 0.00782 0.00000 0.00527 0.00518 1.87512 A51 1.86994 0.00768 0.00000 0.00515 0.00505 1.87499 A52 1.86994 0.00756 0.00000 0.00501 0.00491 1.87485 A53 1.86994 0.00761 0.00000 0.00505 0.00495 1.87489 A54 1.87640 -0.00812 0.00000 -0.00768 -0.00765 1.86875 A55 2.10013 -0.00781 0.00000 -0.00654 -0.00656 2.09357 A56 1.86944 0.00006 0.00000 -0.00047 -0.00045 1.86899 A57 1.86944 0.00111 0.00000 0.00071 0.00073 1.87016 A58 1.86944 0.00653 0.00000 0.00661 0.00661 1.87605 A59 1.86944 0.00580 0.00000 0.00586 0.00587 1.87530 A60 1.87605 -0.00610 0.00000 -0.00677 -0.00679 1.86925 D1 0.00106 -0.00006 0.00000 -0.00011 -0.00010 0.00096 D2 3.13462 -0.00014 0.00000 -0.00019 -0.00020 3.13442 D3 -3.14060 -0.00018 0.00000 -0.00031 -0.00031 -3.14090 D4 -0.00704 -0.00026 0.00000 -0.00040 -0.00040 -0.00744 D5 0.00128 0.00020 0.00000 0.00026 0.00026 0.00153 D6 2.13866 0.00346 0.00000 0.00410 0.00410 2.14276 D7 -2.13611 -0.00300 0.00000 -0.00360 -0.00360 -2.13970 D8 -3.14025 0.00033 0.00000 0.00046 0.00046 -3.13979 D9 -1.00287 0.00359 0.00000 0.00430 0.00430 -0.99857 D10 1.00555 -0.00287 0.00000 -0.00340 -0.00339 1.00216 D11 -0.70930 -0.00030 0.00000 -0.00041 -0.00041 -0.70972 D12 2.43235 -0.00043 0.00000 -0.00062 -0.00062 2.43173 D13 2.43222 -0.00043 0.00000 -0.00061 -0.00061 2.43161 D14 -0.70931 -0.00056 0.00000 -0.00082 -0.00082 -0.71012 D15 -0.00229 -0.00005 0.00000 -0.00004 -0.00004 -0.00233 D16 2.13465 0.00351 0.00000 0.00415 0.00416 2.13880 D17 -2.13923 -0.00358 0.00000 -0.00420 -0.00421 -2.14344 D18 -3.13582 0.00002 0.00000 0.00004 0.00004 -3.13578 D19 -0.99888 0.00358 0.00000 0.00424 0.00424 -0.99464 D20 1.01042 -0.00351 0.00000 -0.00412 -0.00412 1.00630 D21 0.00117 -0.00001 0.00000 0.00002 0.00002 0.00120 D22 2.13664 0.00103 0.00000 0.00204 0.00206 2.13870 D23 -2.13429 -0.00098 0.00000 -0.00193 -0.00195 -2.13624 D24 -2.13576 -0.00048 0.00000 -0.00080 -0.00079 -2.13655 D25 -0.00030 0.00056 0.00000 0.00122 0.00125 0.00095 D26 2.01196 -0.00144 0.00000 -0.00275 -0.00276 2.00920 D27 2.13811 0.00043 0.00000 0.00078 0.00077 2.13888 D28 -2.00961 0.00147 0.00000 0.00280 0.00281 -2.00680 D29 0.00265 -0.00054 0.00000 -0.00117 -0.00121 0.00144 D30 0.00116 0.00005 0.00000 0.00006 0.00007 0.00123 D31 2.13810 0.00100 0.00000 0.00199 0.00201 2.14011 D32 -2.13577 -0.00084 0.00000 -0.00181 -0.00183 -2.13760 D33 -2.13430 -0.00090 0.00000 -0.00185 -0.00187 -2.13617 D34 0.00264 0.00006 0.00000 0.00008 0.00007 0.00271 D35 2.01195 -0.00179 0.00000 -0.00373 -0.00376 2.00818 D36 2.13663 0.00089 0.00000 0.00188 0.00190 2.13853 D37 -2.00962 0.00185 0.00000 0.00381 0.00385 -2.00577 D38 -0.00031 0.00000 0.00000 0.00001 0.00001 -0.00030 D39 -0.00239 -0.00015 0.00000 -0.00021 -0.00021 -0.00260 D40 -2.13978 -0.00029 0.00000 -0.00062 -0.00061 -2.14039 D41 2.13499 0.00078 0.00000 0.00115 0.00114 2.13613 D42 -2.13933 -0.00124 0.00000 -0.00227 -0.00229 -2.14162 D43 2.00647 -0.00137 0.00000 -0.00268 -0.00269 2.00378 D44 -0.00195 -0.00031 0.00000 -0.00090 -0.00093 -0.00288 D45 2.13454 0.00077 0.00000 0.00171 0.00173 2.13628 D46 -0.00284 0.00064 0.00000 0.00130 0.00133 -0.00151 D47 -2.01126 0.00170 0.00000 0.00307 0.00308 -2.00817 D48 -3.14041 -0.00019 0.00000 -0.00031 -0.00031 -3.14072 D49 -0.00722 -0.00026 0.00000 -0.00039 -0.00039 -0.00761 D50 0.00112 -0.00006 0.00000 -0.00011 -0.00011 0.00101 D51 3.13432 -0.00013 0.00000 -0.00019 -0.00019 3.13413 D52 -3.14042 0.00033 0.00000 0.00046 0.00046 -3.13995 D53 -1.00303 0.00359 0.00000 0.00430 0.00430 -0.99873 D54 1.00538 -0.00287 0.00000 -0.00339 -0.00339 1.00199 D55 0.00124 0.00020 0.00000 0.00026 0.00026 0.00149 D56 2.13862 0.00346 0.00000 0.00410 0.00410 2.14272 D57 -2.13615 -0.00300 0.00000 -0.00360 -0.00360 -2.13974 D58 -0.00236 -0.00005 0.00000 -0.00004 -0.00004 -0.00240 D59 2.13458 0.00351 0.00000 0.00416 0.00416 2.13874 D60 -2.13929 -0.00358 0.00000 -0.00420 -0.00420 -2.14350 D61 -3.13553 0.00002 0.00000 0.00003 0.00003 -3.13549 D62 -0.99859 0.00358 0.00000 0.00423 0.00423 -0.99435 D63 1.01072 -0.00351 0.00000 -0.00413 -0.00413 1.00659 D64 0.00122 -0.00001 0.00000 0.00002 0.00002 0.00124 D65 2.13669 0.00103 0.00000 0.00204 0.00206 2.13874 D66 -2.13424 -0.00098 0.00000 -0.00194 -0.00196 -2.13620 D67 -2.13572 -0.00048 0.00000 -0.00080 -0.00079 -2.13650 D68 -0.00025 0.00056 0.00000 0.00122 0.00125 0.00100 D69 2.01201 -0.00144 0.00000 -0.00275 -0.00276 2.00924 D70 2.13816 0.00042 0.00000 0.00078 0.00077 2.13893 D71 -2.00956 0.00147 0.00000 0.00280 0.00280 -2.00675 D72 0.00270 -0.00054 0.00000 -0.00117 -0.00121 0.00149 D73 0.00114 0.00005 0.00000 0.00006 0.00006 0.00120 D74 2.13807 0.00100 0.00000 0.00199 0.00201 2.14009 D75 -2.13580 -0.00084 0.00000 -0.00181 -0.00183 -2.13763 D76 -2.13433 -0.00090 0.00000 -0.00185 -0.00187 -2.13620 D77 0.00261 0.00006 0.00000 0.00007 0.00007 0.00268 D78 2.01192 -0.00179 0.00000 -0.00373 -0.00376 2.00815 D79 2.13660 0.00089 0.00000 0.00188 0.00190 2.13850 D80 -2.00965 0.00185 0.00000 0.00381 0.00385 -2.00580 D81 -0.00034 0.00000 0.00000 0.00001 0.00001 -0.00033 D82 -0.00237 -0.00015 0.00000 -0.00021 -0.00021 -0.00258 D83 -2.13975 -0.00028 0.00000 -0.00062 -0.00061 -2.14036 D84 2.13501 0.00078 0.00000 0.00115 0.00114 2.13616 D85 -2.13931 -0.00124 0.00000 -0.00227 -0.00229 -2.14160 D86 2.00649 -0.00137 0.00000 -0.00268 -0.00269 2.00381 D87 -0.00192 -0.00031 0.00000 -0.00090 -0.00093 -0.00286 D88 2.13457 0.00077 0.00000 0.00171 0.00173 2.13630 D89 -0.00282 0.00064 0.00000 0.00130 0.00133 -0.00148 D90 -2.01123 0.00170 0.00000 0.00307 0.00308 -2.00815 Item Value Threshold Converged? Maximum Force 0.161492 0.000450 NO RMS Force 0.036096 0.000300 NO Maximum Displacement 0.166210 0.001800 NO RMS Displacement 0.048023 0.001200 NO Predicted change in Energy=-1.258096D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845138 0.203450 -0.001551 2 6 0 -0.454855 0.189482 -0.002395 3 6 0 0.304406 1.398261 -0.005034 4 6 0 -0.376301 2.674249 -0.009823 5 6 0 -1.822264 2.698918 -0.010340 6 6 0 -2.554807 1.453125 -0.004532 7 6 0 -2.587639 -1.062231 0.002057 8 6 0 -2.148792 -2.123544 -0.781595 9 6 0 -2.843059 -3.370530 -0.807053 10 6 0 -4.030671 -3.548206 -0.001115 11 6 0 -4.494102 -2.450415 0.818339 12 6 0 -3.764949 -1.202630 0.814190 13 1 0 0.069680 -0.775228 0.006802 14 1 0 0.946483 1.373980 0.867431 15 1 0 -0.040765 3.226203 0.859852 16 1 0 -2.137609 3.264683 0.858127 17 1 0 -3.200022 1.450707 -0.874952 18 1 0 -1.251140 -1.994887 -1.400916 19 1 0 -3.116116 -3.563021 -1.837798 20 1 0 -4.839426 -3.821856 -0.667901 21 1 0 -5.512989 -2.231694 0.522034 22 1 0 -3.473485 -0.992400 1.836340 23 1 0 0.948796 1.368671 -0.875633 24 1 0 -0.040243 3.219850 -0.883303 25 1 0 -2.137005 3.256259 -0.884476 26 1 0 -3.196985 1.457969 0.868037 27 1 0 -4.455453 -0.423899 0.513231 28 1 0 -4.529252 -2.802213 1.842452 29 1 0 -3.856960 -4.393598 0.653652 30 1 0 -2.133962 -4.136761 -0.517002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390353 0.000000 3 C 2.459294 1.427456 0.000000 4 C 2.874439 2.486019 1.446212 0.000000 5 C 2.495589 2.857820 2.492882 1.446173 0.000000 6 C 1.437124 2.450835 2.859739 2.497410 1.445218 7 C 1.467402 2.472969 3.797104 4.341825 3.838255 8 C 2.472969 2.970970 4.361690 5.172637 4.894650 9 C 3.797106 4.361729 5.769848 6.577220 6.206044 10 C 4.341828 5.172695 6.577267 7.216193 6.625987 11 C 3.838258 4.894709 6.206120 6.626033 5.860125 12 C 2.515585 3.682595 4.898511 5.214606 4.435759 13 H 2.150444 1.098129 2.186159 3.478227 3.955937 14 H 3.149352 2.030611 1.083535 2.051836 3.192476 15 H 3.624199 3.183805 2.051473 1.083315 2.051585 16 H 3.193076 3.609573 3.192493 2.050403 1.083405 17 H 2.038183 3.144516 3.611166 3.196701 2.050318 18 H 2.672778 2.713189 3.985180 4.949880 4.928660 19 H 4.378754 4.953009 6.298676 7.053482 6.650229 20 H 5.060916 5.979815 7.358534 7.908978 7.214995 21 H 4.433643 5.632214 6.877242 7.122970 6.181894 22 H 2.731193 3.726918 4.835120 5.142488 4.445514 23 H 3.150846 2.030583 1.083539 2.051839 3.193284 24 H 3.624059 3.182928 2.051420 1.083320 2.051592 25 H 3.191299 3.607328 3.191561 2.050325 1.083423 26 H 2.038993 3.144199 3.609093 3.194719 2.049721 27 H 2.733552 4.080059 5.122999 5.148940 4.118228 28 H 4.431571 5.380930 6.664940 7.118255 6.404925 29 H 5.060590 5.745376 7.162155 7.906304 7.408418 30 H 4.380244 4.669111 6.069944 7.052407 6.861514 6 7 8 9 10 6 C 0.000000 7 C 2.515579 0.000000 8 C 3.682558 1.390354 0.000000 9 C 4.898446 2.459297 1.427455 0.000000 10 C 5.214547 2.874443 2.486017 1.446211 0.000000 11 C 4.435720 2.495590 2.857816 2.492881 1.446174 12 C 3.031136 1.437126 2.450832 2.859738 2.497410 13 H 3.442908 2.672777 2.713143 3.985223 4.949984 14 H 3.609101 4.378814 4.953048 6.298801 7.053676 15 H 3.195524 5.060934 5.979793 7.358554 7.909060 16 H 2.049384 4.433685 5.632211 6.877247 7.123021 17 H 1.083485 2.731120 3.726805 4.834911 5.142247 18 H 3.941855 2.150445 1.098131 2.186155 3.478223 19 H 5.370070 3.149334 2.030610 1.083535 2.051837 20 H 5.786620 3.624212 3.183819 2.051472 1.083315 21 H 4.754577 3.193069 3.609566 3.192483 2.050404 22 H 3.195837 2.038184 3.144501 3.611159 3.196692 23 H 3.611258 4.380183 4.668989 6.069835 7.052344 24 H 3.196339 5.060564 5.745275 7.162032 7.906222 25 H 2.049428 4.431521 5.380800 6.664747 7.118079 26 H 1.083417 2.733612 4.080102 5.123046 5.149005 27 H 2.720984 2.038993 3.144209 3.609100 3.194728 28 H 5.041595 3.191308 3.607326 3.191569 2.050324 29 H 6.026025 3.624052 3.182910 2.051420 1.083320 30 H 5.629081 3.150869 2.030583 1.083539 2.051838 11 12 13 14 15 11 C 0.000000 12 C 1.445216 0.000000 13 H 4.928788 3.941945 0.000000 14 H 6.650441 5.370227 2.475593 0.000000 15 H 7.215118 5.786726 4.092840 2.098916 0.000000 16 H 6.181989 4.754687 4.681640 3.617522 2.097198 17 H 4.445294 3.195707 4.052558 4.498365 4.017815 18 H 3.955933 3.442907 2.283375 4.617814 5.816860 19 H 3.192460 3.609082 4.617752 6.942403 7.926454 20 H 2.051587 3.195535 5.816914 7.926581 8.662350 21 H 1.083405 2.049383 5.792491 7.405738 7.736149 22 H 2.050316 1.083485 3.993544 5.106335 5.525732 23 H 6.861494 5.629075 2.479484 1.743073 2.727923 24 H 7.408397 6.026047 4.094511 2.728724 1.743166 25 H 6.404813 5.041564 4.681530 4.014978 2.727234 26 H 4.118307 2.721079 4.049691 4.144319 3.617795 27 H 2.049720 1.083417 4.566917 5.704273 5.738716 28 H 1.083423 2.049426 5.350556 6.955208 7.579829 29 H 2.051592 3.196329 5.378617 7.508909 8.524508 30 H 3.193299 3.611276 4.053432 6.463285 7.777560 16 17 18 19 20 16 H 0.000000 17 H 2.724480 0.000000 18 H 5.792424 3.993356 0.000000 19 H 7.405608 5.106034 2.475490 0.000000 20 H 7.736123 5.525436 4.092790 2.098917 0.000000 21 H 6.458816 4.567435 4.681578 3.617491 2.097200 22 H 4.567737 3.659872 4.052608 4.498344 4.017815 23 H 4.015804 4.149629 4.053290 6.463038 7.777418 24 H 2.726451 3.621345 5.378445 7.508621 8.524329 25 H 1.742624 2.095260 5.350327 6.954859 7.579558 26 H 2.094418 1.743007 4.566911 5.704246 5.738752 27 H 4.370010 2.649020 4.049640 4.144303 3.617820 28 H 6.595155 5.219048 4.681585 4.014975 2.727225 29 H 7.851576 6.076521 4.094553 2.728742 1.743167 30 H 7.528104 5.699509 2.479577 1.743074 2.727906 21 22 23 24 25 21 H 0.000000 22 H 2.724487 0.000000 23 H 7.527999 5.699651 0.000000 24 H 7.851449 6.076731 2.098838 0.000000 25 H 6.594935 5.219208 3.617352 2.097078 0.000000 26 H 4.370035 2.649222 4.498428 4.017018 2.725565 27 H 2.094417 1.743006 5.860730 5.892477 4.568627 28 H 1.742623 2.095257 7.402247 7.990380 7.061449 29 H 2.726460 3.621319 7.657529 8.654141 7.990269 30 H 4.015806 4.149644 6.319952 7.657516 7.402148 26 27 28 29 30 26 H 0.000000 27 H 2.291518 0.000000 28 H 4.568760 2.725555 0.000000 29 H 5.892569 4.017017 2.097077 0.000000 30 H 5.860832 4.498449 3.617383 2.098838 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.733699 0.030050 -0.002587 2 6 0 1.423727 1.161127 -0.424022 3 6 0 2.850467 1.201363 -0.444678 4 6 0 3.608057 0.046078 -0.017006 5 6 0 2.899155 -1.134635 0.424346 6 6 0 1.453943 -1.136772 0.427648 7 6 0 -0.733695 0.030077 0.002393 8 6 0 -1.423681 1.161163 0.423876 9 6 0 -2.850417 1.201384 0.444742 10 6 0 -3.608055 0.046097 0.017165 11 6 0 -2.899202 -1.134622 -0.424252 12 6 0 -1.453992 -1.136748 -0.427747 13 1 0 0.855913 2.040640 -0.755581 14 1 0 3.148823 1.429526 -1.461032 15 1 0 4.248982 -0.246567 -0.839895 16 1 0 3.223318 -1.959711 -0.198498 17 1 0 1.130946 -1.355489 1.438477 18 1 0 -0.855831 2.040585 0.755623 19 1 0 -3.148625 1.429531 1.461142 20 1 0 -4.248891 -0.246538 0.840127 21 1 0 -3.223276 -1.959686 0.198654 22 1 0 -1.131129 -1.355463 -1.438619 23 1 0 3.155256 2.038364 0.172241 24 1 0 4.253609 0.361350 0.793826 25 1 0 3.226197 -1.350935 1.434327 26 1 0 1.128902 -1.960903 -0.196009 27 1 0 -1.128861 -1.960879 0.195865 28 1 0 -3.226376 -1.350947 -1.434186 29 1 0 -4.253695 0.361360 -0.793601 30 1 0 -3.155307 2.038389 -0.172123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4348611 0.4967466 0.4371703 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.2137084132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000989 0.000000 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.803157733086E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0018 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 0.081489965 -0.041129657 0.001122993 2 6 -0.079545345 -0.050495856 0.000540987 3 6 0.048942103 -0.027351236 -0.000014722 4 6 0.027843428 0.045997191 -0.000157755 5 6 -0.025469272 0.047093115 -0.000278096 6 6 -0.049404590 -0.026525905 0.000671001 7 6 0.056049799 -0.039726846 -0.060108630 8 6 0.014037893 0.089007023 0.027539702 9 6 0.036091390 -0.022636958 -0.036447173 10 6 -0.026707976 -0.046664877 -0.000334315 11 6 -0.043882753 -0.006325624 0.030014457 12 6 0.004825214 0.052735122 0.018459972 13 1 0.000038386 0.005803115 0.000394364 14 1 0.018956389 -0.002862173 0.016056792 15 1 0.009836962 0.015874813 0.014370705 16 1 -0.009264782 0.016320454 0.014476610 17 1 -0.018699919 -0.002311819 -0.016122307 18 1 -0.004663517 -0.003084085 0.001601901 19 1 -0.000972625 -0.007706595 -0.023769937 20 1 -0.017236043 -0.011523270 -0.011199220 21 1 -0.023513408 0.002950932 -0.000420778 22 1 0.005065688 0.010324602 0.021970736 23 1 0.019014134 -0.002934252 -0.015987828 24 1 0.009822845 0.015784321 -0.014492772 25 1 -0.009271834 0.016156923 -0.014696555 26 1 -0.018576495 -0.001118527 0.016053216 27 1 -0.013854962 0.020186129 -0.002142433 28 1 -0.007032648 -0.006574772 0.021686913 29 1 -0.000986497 -0.020980794 0.010700862 30 1 0.017068472 -0.018280494 0.000511312 ------------------------------------------------------------------- Cartesian Forces: Max 0.089007023 RMS 0.027485958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089843710 RMS 0.020809934 Search for a local minimum. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.14D-01 DEPred=-1.26D-01 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0225D-01 Trust test= 9.04D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.558 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.86117. Iteration 1 RMS(Cart)= 0.08847442 RMS(Int)= 0.00087123 Iteration 2 RMS(Cart)= 0.00119993 RMS(Int)= 0.00050198 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00050198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62739 -0.03338 -0.04241 0.00000 -0.04348 2.58391 R2 2.71577 0.06288 0.12223 0.00000 0.12163 2.83740 R3 2.77299 0.01004 0.01958 0.00000 0.01958 2.79257 R4 2.69750 0.06340 0.12017 0.00000 0.11961 2.81711 R5 2.07516 -0.00508 -0.00791 0.00000 -0.00791 2.06725 R6 2.73294 0.08893 0.18112 0.00000 0.18164 2.91458 R7 2.04758 0.02423 0.04760 0.00000 0.04760 2.09519 R8 2.04759 0.02423 0.04762 0.00000 0.04762 2.09521 R9 2.73287 0.08829 0.18112 0.00000 0.18219 2.91506 R10 2.04717 0.02267 0.04683 0.00000 0.04683 2.09400 R11 2.04718 0.02268 0.04685 0.00000 0.04685 2.09403 R12 2.73107 0.08984 0.18251 0.00000 0.18299 2.91406 R13 2.04734 0.02282 0.04715 0.00000 0.04715 2.09449 R14 2.04737 0.02286 0.04721 0.00000 0.04721 2.09458 R15 2.04749 0.02409 0.04743 0.00000 0.04743 2.09492 R16 2.04736 0.02393 0.04719 0.00000 0.04719 2.09455 R17 2.62739 -0.03338 -0.04241 0.00000 -0.04348 2.58391 R18 2.71577 0.06288 0.12223 0.00000 0.12163 2.83741 R19 2.69750 0.06340 0.12017 0.00000 0.11961 2.81711 R20 2.07517 -0.00508 -0.00791 0.00000 -0.00791 2.06726 R21 2.73294 0.08893 0.18112 0.00000 0.18164 2.91458 R22 2.04758 0.02423 0.04760 0.00000 0.04760 2.09519 R23 2.04759 0.02423 0.04762 0.00000 0.04762 2.09521 R24 2.73287 0.08829 0.18112 0.00000 0.18219 2.91506 R25 2.04717 0.02267 0.04683 0.00000 0.04683 2.09400 R26 2.04718 0.02268 0.04685 0.00000 0.04685 2.09403 R27 2.73106 0.08984 0.18251 0.00000 0.18300 2.91406 R28 2.04734 0.02282 0.04715 0.00000 0.04715 2.09449 R29 2.04737 0.02286 0.04721 0.00000 0.04721 2.09458 R30 2.04749 0.02409 0.04743 0.00000 0.04743 2.09492 R31 2.04736 0.02393 0.04719 0.00000 0.04719 2.09455 A1 2.09731 0.01792 0.03356 0.00000 0.03171 2.12902 A2 2.09129 -0.00687 -0.01980 0.00000 -0.01887 2.07242 A3 2.09459 -0.01105 -0.01377 0.00000 -0.01284 2.08175 A4 2.12159 0.01998 0.03996 0.00000 0.03817 2.15976 A5 2.07883 -0.00708 -0.01895 0.00000 -0.01806 2.06077 A6 2.08274 -0.01290 -0.02101 0.00000 -0.02011 2.06262 A7 2.09069 -0.00738 -0.01357 0.00000 -0.01358 2.07710 A8 1.86996 0.00128 0.00004 0.00000 0.00014 1.87010 A9 1.86992 0.00127 -0.00004 0.00000 0.00006 1.86998 A10 1.87691 0.00461 0.01297 0.00000 0.01296 1.88987 A11 1.87691 0.00464 0.01297 0.00000 0.01296 1.88987 A12 1.86914 -0.00457 -0.01350 0.00000 -0.01363 1.85551 A13 2.07792 -0.01194 -0.02414 0.00000 -0.02223 2.05570 A14 1.87663 0.00422 0.00938 0.00000 0.00890 1.88553 A15 1.87655 0.00417 0.00923 0.00000 0.00875 1.88530 A16 1.87683 0.00435 0.00975 0.00000 0.00927 1.88610 A17 1.87684 0.00436 0.00976 0.00000 0.00927 1.88611 A18 1.86983 -0.00501 -0.01437 0.00000 -0.01420 1.85563 A19 2.08529 -0.01167 -0.02361 0.00000 -0.02175 2.06354 A20 1.87512 0.00433 0.00964 0.00000 0.00917 1.88429 A21 1.87499 0.00423 0.00940 0.00000 0.00892 1.88392 A22 1.87485 0.00408 0.00914 0.00000 0.00867 1.88353 A23 1.87490 0.00411 0.00922 0.00000 0.00875 1.88365 A24 1.86875 -0.00494 -0.01423 0.00000 -0.01407 1.85468 A25 2.09357 -0.00691 -0.01220 0.00000 -0.01233 2.08124 A26 1.86899 0.00090 -0.00084 0.00000 -0.00072 1.86827 A27 1.87016 0.00177 0.00135 0.00000 0.00146 1.87162 A28 1.87605 0.00444 0.01231 0.00000 0.01233 1.88839 A29 1.87530 0.00389 0.01092 0.00000 0.01095 1.88626 A30 1.86925 -0.00424 -0.01265 0.00000 -0.01276 1.85650 A31 2.09129 -0.00687 -0.01980 0.00000 -0.01887 2.07242 A32 2.09459 -0.01105 -0.01377 0.00000 -0.01284 2.08175 A33 2.09730 0.01792 0.03357 0.00000 0.03172 2.12902 A34 2.12160 0.01998 0.03996 0.00000 0.03817 2.15977 A35 2.07883 -0.00708 -0.01895 0.00000 -0.01806 2.06077 A36 2.08273 -0.01290 -0.02101 0.00000 -0.02011 2.06262 A37 2.09069 -0.00738 -0.01357 0.00000 -0.01358 2.07710 A38 1.86996 0.00128 0.00004 0.00000 0.00014 1.87010 A39 1.86992 0.00127 -0.00004 0.00000 0.00007 1.86999 A40 1.87691 0.00461 0.01297 0.00000 0.01297 1.88988 A41 1.87691 0.00464 0.01296 0.00000 0.01296 1.88986 A42 1.86914 -0.00457 -0.01350 0.00000 -0.01363 1.85551 A43 2.07792 -0.01194 -0.02414 0.00000 -0.02223 2.05569 A44 1.87663 0.00422 0.00938 0.00000 0.00890 1.88553 A45 1.87656 0.00417 0.00923 0.00000 0.00875 1.88530 A46 1.87683 0.00435 0.00975 0.00000 0.00927 1.88610 A47 1.87684 0.00436 0.00976 0.00000 0.00927 1.88610 A48 1.86983 -0.00501 -0.01437 0.00000 -0.01420 1.85563 A49 2.08529 -0.01167 -0.02361 0.00000 -0.02175 2.06354 A50 1.87512 0.00433 0.00964 0.00000 0.00917 1.88429 A51 1.87499 0.00423 0.00940 0.00000 0.00892 1.88392 A52 1.87485 0.00408 0.00914 0.00000 0.00867 1.88353 A53 1.87489 0.00411 0.00922 0.00000 0.00875 1.88365 A54 1.86875 -0.00494 -0.01423 0.00000 -0.01407 1.85468 A55 2.09357 -0.00691 -0.01220 0.00000 -0.01233 2.08124 A56 1.86899 0.00090 -0.00084 0.00000 -0.00072 1.86827 A57 1.87016 0.00177 0.00135 0.00000 0.00146 1.87162 A58 1.87605 0.00444 0.01231 0.00000 0.01233 1.88838 A59 1.87530 0.00389 0.01092 0.00000 0.01096 1.88626 A60 1.86925 -0.00424 -0.01265 0.00000 -0.01276 1.85650 D1 0.00096 -0.00013 -0.00019 0.00000 -0.00019 0.00076 D2 3.13442 -0.00024 -0.00036 0.00000 -0.00037 3.13405 D3 -3.14090 -0.00017 -0.00057 0.00000 -0.00056 -3.14147 D4 -0.00744 -0.00028 -0.00074 0.00000 -0.00074 -0.00818 D5 0.00153 0.00023 0.00048 0.00000 0.00048 0.00202 D6 2.14276 0.00203 0.00763 0.00000 0.00764 2.15040 D7 -2.13970 -0.00156 -0.00669 0.00000 -0.00668 -2.14638 D8 -3.13979 0.00028 0.00086 0.00000 0.00086 -3.13893 D9 -0.99857 0.00207 0.00801 0.00000 0.00801 -0.99055 D10 1.00216 -0.00152 -0.00632 0.00000 -0.00631 0.99585 D11 -0.70972 -0.00062 -0.00077 0.00000 -0.00079 -0.71050 D12 2.43173 -0.00066 -0.00115 0.00000 -0.00115 2.43058 D13 2.43161 -0.00066 -0.00114 0.00000 -0.00114 2.43047 D14 -0.71012 -0.00070 -0.00152 0.00000 -0.00151 -0.71163 D15 -0.00233 0.00000 -0.00008 0.00000 -0.00009 -0.00242 D16 2.13880 0.00200 0.00773 0.00000 0.00774 2.14654 D17 -2.14344 -0.00204 -0.00783 0.00000 -0.00784 -2.15128 D18 -3.13578 0.00008 0.00008 0.00000 0.00008 -3.13571 D19 -0.99464 0.00209 0.00789 0.00000 0.00790 -0.98674 D20 1.00630 -0.00196 -0.00767 0.00000 -0.00768 0.99863 D21 0.00120 0.00001 0.00004 0.00000 0.00004 0.00123 D22 2.13870 0.00084 0.00383 0.00000 0.00393 2.14263 D23 -2.13624 -0.00081 -0.00364 0.00000 -0.00374 -2.13999 D24 -2.13655 -0.00035 -0.00146 0.00000 -0.00140 -2.13795 D25 0.00095 0.00049 0.00233 0.00000 0.00250 0.00345 D26 2.00920 -0.00116 -0.00514 0.00000 -0.00518 2.00402 D27 2.13888 0.00037 0.00143 0.00000 0.00136 2.14025 D28 -2.00680 0.00121 0.00522 0.00000 0.00526 -2.00154 D29 0.00144 -0.00045 -0.00225 0.00000 -0.00242 -0.00097 D30 0.00123 0.00003 0.00012 0.00000 0.00013 0.00136 D31 2.14011 0.00081 0.00374 0.00000 0.00385 2.14396 D32 -2.13760 -0.00070 -0.00340 0.00000 -0.00349 -2.14109 D33 -2.13617 -0.00074 -0.00348 0.00000 -0.00358 -2.13975 D34 0.00271 0.00003 0.00014 0.00000 0.00014 0.00285 D35 2.00818 -0.00147 -0.00701 0.00000 -0.00720 2.00098 D36 2.13853 0.00075 0.00354 0.00000 0.00364 2.14217 D37 -2.00577 0.00153 0.00716 0.00000 0.00736 -1.99841 D38 -0.00030 0.00002 0.00001 0.00000 0.00002 -0.00028 D39 -0.00260 -0.00016 -0.00039 0.00000 -0.00038 -0.00299 D40 -2.14039 -0.00020 -0.00114 0.00000 -0.00107 -2.14146 D41 2.13613 0.00059 0.00213 0.00000 0.00208 2.13821 D42 -2.14162 -0.00105 -0.00426 0.00000 -0.00435 -2.14597 D43 2.00378 -0.00110 -0.00500 0.00000 -0.00504 1.99874 D44 -0.00288 -0.00030 -0.00174 0.00000 -0.00190 -0.00478 D45 2.13628 0.00063 0.00322 0.00000 0.00333 2.13960 D46 -0.00151 0.00059 0.00248 0.00000 0.00264 0.00113 D47 -2.00817 0.00138 0.00574 0.00000 0.00579 -2.00239 D48 -3.14072 -0.00018 -0.00058 0.00000 -0.00058 -3.14130 D49 -0.00761 -0.00028 -0.00073 0.00000 -0.00073 -0.00834 D50 0.00101 -0.00013 -0.00020 0.00000 -0.00020 0.00082 D51 3.13413 -0.00023 -0.00035 0.00000 -0.00035 3.13378 D52 -3.13995 0.00028 0.00086 0.00000 0.00086 -3.13909 D53 -0.99873 0.00207 0.00801 0.00000 0.00802 -0.99071 D54 1.00199 -0.00152 -0.00631 0.00000 -0.00630 0.99569 D55 0.00149 0.00023 0.00048 0.00000 0.00048 0.00198 D56 2.14272 0.00203 0.00763 0.00000 0.00764 2.15036 D57 -2.13974 -0.00156 -0.00669 0.00000 -0.00668 -2.14643 D58 -0.00240 0.00000 -0.00008 0.00000 -0.00008 -0.00248 D59 2.13874 0.00201 0.00774 0.00000 0.00774 2.14649 D60 -2.14350 -0.00203 -0.00782 0.00000 -0.00783 -2.15133 D61 -3.13549 0.00007 0.00006 0.00000 0.00006 -3.13543 D62 -0.99435 0.00208 0.00788 0.00000 0.00789 -0.98647 D63 1.00659 -0.00196 -0.00768 0.00000 -0.00769 0.99890 D64 0.00124 0.00001 0.00004 0.00000 0.00003 0.00127 D65 2.13874 0.00084 0.00383 0.00000 0.00393 2.14268 D66 -2.13620 -0.00081 -0.00364 0.00000 -0.00374 -2.13994 D67 -2.13650 -0.00035 -0.00146 0.00000 -0.00140 -2.13791 D68 0.00100 0.00049 0.00233 0.00000 0.00250 0.00349 D69 2.00924 -0.00116 -0.00514 0.00000 -0.00518 2.00406 D70 2.13893 0.00037 0.00143 0.00000 0.00136 2.14029 D71 -2.00675 0.00121 0.00522 0.00000 0.00526 -2.00149 D72 0.00149 -0.00045 -0.00225 0.00000 -0.00242 -0.00093 D73 0.00120 0.00003 0.00012 0.00000 0.00013 0.00133 D74 2.14009 0.00081 0.00374 0.00000 0.00385 2.14393 D75 -2.13763 -0.00070 -0.00340 0.00000 -0.00349 -2.14112 D76 -2.13620 -0.00074 -0.00349 0.00000 -0.00358 -2.13979 D77 0.00268 0.00003 0.00014 0.00000 0.00014 0.00282 D78 2.00815 -0.00147 -0.00701 0.00000 -0.00720 2.00095 D79 2.13850 0.00075 0.00354 0.00000 0.00364 2.14214 D80 -2.00580 0.00153 0.00716 0.00000 0.00736 -1.99844 D81 -0.00033 0.00002 0.00001 0.00000 0.00002 -0.00031 D82 -0.00258 -0.00016 -0.00039 0.00000 -0.00038 -0.00296 D83 -2.14036 -0.00020 -0.00113 0.00000 -0.00106 -2.14143 D84 2.13616 0.00059 0.00213 0.00000 0.00208 2.13824 D85 -2.14160 -0.00105 -0.00426 0.00000 -0.00435 -2.14595 D86 2.00381 -0.00110 -0.00500 0.00000 -0.00504 1.99877 D87 -0.00286 -0.00030 -0.00174 0.00000 -0.00189 -0.00475 D88 2.13630 0.00063 0.00322 0.00000 0.00333 2.13963 D89 -0.00148 0.00059 0.00248 0.00000 0.00264 0.00116 D90 -2.00815 0.00138 0.00574 0.00000 0.00579 -2.00236 Item Value Threshold Converged? Maximum Force 0.089844 0.000450 NO RMS Force 0.020810 0.000300 NO Maximum Displacement 0.307551 0.001800 NO RMS Displacement 0.088628 0.001200 NO Predicted change in Energy=-4.910153D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.842035 0.207625 -0.004262 2 6 0 -0.475223 0.169581 -0.006509 3 6 0 0.387049 1.385625 -0.014259 4 6 0 -0.280625 2.775918 -0.023437 5 6 0 -1.822139 2.833286 -0.022424 6 6 0 -2.601617 1.502796 -0.010492 7 6 0 -2.588377 -1.067797 0.003747 8 6 0 -2.137456 -2.098334 -0.773616 9 6 0 -2.802753 -3.430173 -0.850559 10 6 0 -4.071763 -3.681964 -0.010915 11 6 0 -4.590578 -2.528141 0.871742 12 6 0 -3.814185 -1.195836 0.861344 13 1 0 0.012557 -0.809518 0.005635 14 1 0 1.048264 1.323197 0.873532 15 1 0 0.084727 3.337742 0.859033 16 1 0 -2.141628 3.423585 0.859576 17 1 0 -3.268329 1.484220 -0.895988 18 1 0 -1.241698 -1.932569 -1.379301 19 1 0 -3.049197 -3.611420 -1.916246 20 1 0 -4.886112 -3.979730 -0.700880 21 1 0 -5.637192 -2.315222 0.575575 22 1 0 -3.508451 -0.965197 1.901674 23 1 0 1.048475 1.311588 -0.901014 24 1 0 0.083102 3.324990 -0.914579 25 1 0 -2.142972 3.408637 -0.913826 26 1 0 -3.263216 1.499809 0.878780 27 1 0 -4.514009 -0.392377 0.556015 28 1 0 -4.631757 -2.890819 1.918322 29 1 0 -3.882300 -4.556347 0.642898 30 1 0 -2.045185 -4.190462 -0.572439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367344 0.000000 3 C 2.521231 1.490750 0.000000 4 C 3.005744 2.613646 1.542332 0.000000 5 C 2.625799 2.984922 2.641269 1.542582 0.000000 6 C 1.501490 2.509787 2.990965 2.647265 1.542054 7 C 1.477765 2.448802 3.856522 4.483370 3.975708 8 C 2.448801 2.914604 4.368950 5.269623 4.998459 9 C 3.856523 4.368987 5.836621 6.749876 6.393617 10 C 4.483373 5.269680 6.749924 7.488466 6.892708 11 C 3.975712 4.998518 6.393695 6.892756 6.099892 12 C 2.570672 3.710284 5.008093 5.389222 4.580734 13 H 2.115229 1.093943 2.226947 3.597520 4.078838 14 H 3.220071 2.103881 1.108726 2.163537 3.364865 15 H 3.775623 3.331659 2.159815 1.108098 2.160458 16 H 3.343408 3.757067 3.363195 2.159287 1.108355 17 H 2.111678 3.212615 3.761510 3.369897 2.162073 18 H 2.613726 2.625086 3.940376 4.993183 4.989128 19 H 4.438246 4.956653 6.355769 7.214278 6.828358 20 H 5.223564 6.095480 7.554119 8.204159 7.501028 21 H 4.593929 5.758385 7.094763 7.414266 6.435788 22 H 2.790169 3.758903 4.936809 5.302910 4.579768 23 H 3.221482 2.103799 1.108738 2.163541 3.365696 24 H 3.775287 3.330604 2.159652 1.108112 2.160476 25 H 3.341309 3.754477 3.361965 2.159043 1.108405 26 H 2.114061 3.213432 3.759653 3.367239 2.160331 27 H 2.795238 4.116312 5.244699 5.319342 4.240949 28 H 4.591213 5.508884 6.871045 7.403694 6.665270 29 H 5.222731 5.862107 7.346171 8.196229 7.700233 30 H 4.439286 4.668515 6.109016 7.207324 7.048780 6 7 8 9 10 6 C 0.000000 7 C 2.570667 0.000000 8 C 3.710249 1.367344 0.000000 9 C 5.008029 2.521233 1.490750 0.000000 10 C 5.389163 3.005748 2.613645 1.542332 0.000000 11 C 4.580694 2.625801 2.984919 2.641269 1.542582 12 C 3.084322 1.501491 2.509785 2.990964 2.647265 13 H 3.490124 2.613727 2.625040 3.940416 4.993285 14 H 3.759705 4.438303 4.956691 6.355891 7.214469 15 H 3.367424 5.223579 6.095455 7.554133 8.204237 16 H 2.158249 4.593968 5.758379 7.094763 7.414311 17 H 1.108582 2.790098 3.758796 4.936607 5.302671 18 H 3.940146 2.115229 1.093944 2.226944 3.597517 19 H 5.476078 3.220053 2.103878 1.108726 2.163540 20 H 5.979436 3.775638 3.331673 2.159815 1.108098 21 H 4.912785 3.343401 3.757061 3.363186 2.159288 22 H 3.251110 2.111679 3.212600 3.761502 3.369887 23 H 3.762015 4.439229 4.668400 6.108912 7.207265 24 H 3.368305 5.222710 5.862013 7.346052 8.196153 25 H 2.158378 4.591164 5.508759 6.870854 7.403520 26 H 1.108389 2.795298 4.116355 5.244746 5.319406 27 H 2.751337 2.114060 3.213442 3.759661 3.367251 28 H 5.210149 3.341319 3.754477 3.361972 2.159041 29 H 6.227382 3.775279 3.330588 2.159653 1.108112 30 H 5.747921 3.221503 2.103802 1.108738 2.163539 11 12 13 14 15 11 C 0.000000 12 C 1.542054 0.000000 13 H 4.989255 3.940234 0.000000 14 H 6.828569 5.476230 2.524759 0.000000 15 H 7.501148 5.979537 4.234769 2.233160 0.000000 16 H 6.435880 4.912892 4.825857 3.819324 2.228009 17 H 4.579547 3.250981 4.103459 4.667987 4.214099 18 H 4.078835 3.490122 2.180011 4.573751 5.877561 19 H 3.364851 3.759689 4.573688 6.994462 8.112614 20 H 2.160461 3.367438 5.877616 8.112745 8.982648 21 H 1.108355 2.158250 5.874662 7.617230 8.048398 22 H 2.162071 1.108582 4.002087 5.201680 5.702045 23 H 7.048766 5.747917 2.528681 1.774583 2.851645 24 H 7.700219 6.227409 4.236263 2.852376 1.773658 25 H 6.665160 5.210121 4.825406 4.210427 2.847928 26 H 4.241028 2.751431 4.101958 4.315098 3.819307 27 H 2.160332 1.108389 4.578944 5.829484 5.929079 28 H 1.108405 2.158377 5.436897 7.149277 7.884307 29 H 2.160474 3.368292 5.441943 7.676763 8.837458 30 H 3.365709 3.762032 3.999907 6.485422 7.953584 16 17 18 19 20 16 H 0.000000 17 H 2.848262 0.000000 18 H 5.874592 4.001908 0.000000 19 H 7.617097 5.201393 2.524659 0.000000 20 H 8.048372 5.701758 4.234722 2.233164 0.000000 21 H 6.725588 4.713042 4.825799 3.819296 2.228015 22 H 4.713341 3.726153 4.103507 4.667967 4.214101 23 H 4.211528 4.320257 3.999775 6.485184 7.953453 24 H 2.847239 3.823724 5.441781 7.676485 8.837289 25 H 1.773466 2.229378 5.436675 7.148936 7.884043 26 H 2.226936 1.774844 4.578938 5.829462 5.929120 27 H 4.503544 2.679859 4.101909 4.315088 3.819339 28 H 6.869745 5.377755 4.825460 4.210424 2.847919 29 H 8.170447 6.263671 4.236305 2.852396 1.773658 30 H 7.748141 5.814016 2.528774 1.774584 2.851626 21 22 23 24 25 21 H 0.000000 22 H 2.848270 0.000000 23 H 7.748045 5.814153 0.000000 24 H 8.170331 6.263883 2.232917 0.000000 25 H 6.869531 5.377918 3.818784 2.227645 0.000000 26 H 4.503571 2.680057 4.668379 4.212512 2.848159 27 H 2.226939 1.774843 5.997304 6.092199 4.714865 28 H 1.773466 2.229375 7.607491 8.300091 7.341544 29 H 2.847248 3.823694 7.818495 8.959108 8.299977 30 H 4.211530 4.320268 6.320700 7.818483 7.607392 26 27 28 29 30 26 H 0.000000 27 H 2.291075 0.000000 28 H 4.714994 2.848150 0.000000 29 H 6.092284 4.212511 2.227639 0.000000 30 H 5.997401 4.668399 3.818811 2.232915 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.738876 0.032993 -0.003507 2 6 0 1.394447 1.157023 -0.423523 3 6 0 2.879290 1.278870 -0.475759 4 6 0 3.744096 0.081311 -0.032194 5 6 0 3.017240 -1.192737 0.445346 6 6 0 1.475193 -1.194686 0.449388 7 6 0 -0.738873 0.033020 0.003318 8 6 0 -1.394401 1.157058 0.423378 9 6 0 -2.879238 1.278892 0.475818 10 6 0 -3.744093 0.081330 0.032354 11 6 0 -3.017288 -1.192723 -0.445248 12 6 0 -1.475241 -1.194662 -0.449488 13 1 0 0.794214 2.012635 -0.746574 14 1 0 3.149729 1.535324 -1.519967 15 1 0 4.404828 -0.196357 -0.877306 16 1 0 3.357647 -2.037520 -0.186252 17 1 0 1.131988 -1.417876 1.479607 18 1 0 -0.794135 2.012580 0.746607 19 1 0 -3.149533 1.535331 1.520066 20 1 0 -4.404740 -0.196325 0.877536 21 1 0 -3.357609 -2.037495 0.186410 22 1 0 -1.132169 -1.417845 -1.479752 23 1 0 3.157122 2.156376 0.142377 24 1 0 4.410300 0.423430 0.784529 25 1 0 3.361361 -1.416534 1.474936 26 1 0 1.130712 -2.036591 -0.183901 27 1 0 -1.130672 -2.036567 0.183753 28 1 0 -3.361539 -1.416544 -1.474790 29 1 0 -4.410378 0.423441 -0.784307 30 1 0 -3.157165 2.156402 -0.142270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2520317 0.4709333 0.4129859 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 398.7372266928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000001 -0.001782 0.000000 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.917796446083E-02 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033042848 0.006433318 0.003459528 2 6 -0.034713259 0.003957908 0.001084933 3 6 -0.000000873 -0.002337710 -0.000246489 4 6 -0.004974592 -0.006524354 0.000047113 5 6 0.004741545 -0.006782181 -0.000057867 6 6 -0.000911332 -0.003093063 0.000319843 7 6 0.003274244 -0.027783958 -0.019038154 8 6 -0.014339538 0.024878963 0.019931231 9 6 0.001938180 0.001198703 -0.000578013 10 6 0.003459493 0.007415194 0.000604264 11 6 0.006704278 0.000053207 -0.004850825 12 6 0.001921567 0.002500045 -0.000747388 13 1 0.004967680 0.005962660 0.000575046 14 1 0.002303707 0.000469779 0.001098993 15 1 0.000238626 0.000221898 -0.000776543 16 1 -0.000259883 0.000187973 -0.000747818 17 1 -0.002011729 0.000424226 -0.001157307 18 1 -0.003371946 -0.006900646 -0.001248171 19 1 -0.000269033 -0.001665726 -0.001971731 20 1 0.000338208 -0.000561021 0.000529259 21 1 0.000195046 -0.000149836 0.000775551 22 1 -0.000296024 0.000932474 0.002147070 23 1 0.002346533 0.000515641 -0.001083305 24 1 0.000215608 0.000256711 0.000769326 25 1 -0.000292199 0.000176594 0.000711981 26 1 -0.001941398 0.001108872 0.001072959 27 1 -0.002051296 0.001238115 0.000639420 28 1 -0.000624998 0.000362663 -0.000318629 29 1 -0.000562276 -0.000052866 -0.000620719 30 1 0.000932814 -0.002443580 -0.000323556 ------------------------------------------------------------------- Cartesian Forces: Max 0.034713259 RMS 0.007612090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024983256 RMS 0.003681671 Search for a local minimum. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01271 0.01880 0.01880 0.02081 0.02081 Eigenvalues --- 0.02129 0.02129 0.02160 0.02160 0.02163 Eigenvalues --- 0.02163 0.03778 0.03778 0.04007 0.04007 Eigenvalues --- 0.04616 0.04616 0.04830 0.04830 0.06085 Eigenvalues --- 0.06085 0.06294 0.06303 0.06645 0.06668 Eigenvalues --- 0.06731 0.06731 0.09519 0.09519 0.09961 Eigenvalues --- 0.09961 0.10032 0.10032 0.10961 0.10963 Eigenvalues --- 0.10964 0.10989 0.11438 0.11438 0.12942 Eigenvalues --- 0.12942 0.13325 0.13325 0.15971 0.16000 Eigenvalues --- 0.22006 0.22038 0.22038 0.22046 0.23562 Eigenvalues --- 0.23568 0.24918 0.25000 0.33633 0.33640 Eigenvalues --- 0.36733 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37951 0.41730 0.42261 0.42551 Eigenvalues --- 0.42581 0.45364 0.45539 0.45978 0.46400 Eigenvalues --- 0.46565 0.46567 0.46748 0.53442 RFO step: Lambda=-7.55093661D-03 EMin= 1.27075718D-02 Quartic linear search produced a step of -0.02604. Iteration 1 RMS(Cart)= 0.05506508 RMS(Int)= 0.00097691 Iteration 2 RMS(Cart)= 0.00158211 RMS(Int)= 0.00004243 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00004242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58391 -0.02498 0.00113 -0.05644 -0.05527 2.52864 R2 2.83740 -0.00391 -0.00317 -0.00344 -0.00659 2.83081 R3 2.79257 0.00221 -0.00051 0.00669 0.00618 2.79875 R4 2.81711 -0.00349 -0.00311 -0.00255 -0.00564 2.81147 R5 2.06725 -0.00312 0.00021 -0.00930 -0.00910 2.05816 R6 2.91458 -0.00579 -0.00473 -0.00401 -0.00875 2.90584 R7 2.09519 0.00223 -0.00124 0.00800 0.00676 2.10195 R8 2.09521 0.00223 -0.00124 0.00802 0.00677 2.10199 R9 2.91506 -0.00470 -0.00474 -0.00117 -0.00595 2.90911 R10 2.09400 -0.00043 -0.00122 0.00108 -0.00014 2.09386 R11 2.09403 -0.00042 -0.00122 0.00110 -0.00012 2.09391 R12 2.91406 -0.00553 -0.00477 -0.00320 -0.00799 2.90607 R13 2.09449 -0.00042 -0.00123 0.00112 -0.00011 2.09437 R14 2.09458 -0.00040 -0.00123 0.00118 -0.00005 2.09453 R15 2.09492 0.00213 -0.00124 0.00773 0.00650 2.10142 R16 2.09455 0.00202 -0.00123 0.00744 0.00621 2.10076 R17 2.58391 -0.02498 0.00113 -0.05644 -0.05527 2.52864 R18 2.83741 -0.00391 -0.00317 -0.00344 -0.00659 2.83081 R19 2.81711 -0.00349 -0.00311 -0.00255 -0.00564 2.81147 R20 2.06726 -0.00312 0.00021 -0.00930 -0.00910 2.05816 R21 2.91458 -0.00579 -0.00473 -0.00401 -0.00875 2.90584 R22 2.09519 0.00223 -0.00124 0.00800 0.00676 2.10195 R23 2.09521 0.00223 -0.00124 0.00802 0.00677 2.10199 R24 2.91506 -0.00470 -0.00474 -0.00117 -0.00595 2.90911 R25 2.09400 -0.00043 -0.00122 0.00108 -0.00014 2.09386 R26 2.09403 -0.00042 -0.00122 0.00110 -0.00012 2.09391 R27 2.91406 -0.00553 -0.00477 -0.00320 -0.00799 2.90607 R28 2.09449 -0.00042 -0.00123 0.00111 -0.00011 2.09437 R29 2.09458 -0.00040 -0.00123 0.00118 -0.00005 2.09453 R30 2.09492 0.00213 -0.00124 0.00773 0.00650 2.10142 R31 2.09455 0.00202 -0.00123 0.00744 0.00621 2.10076 A1 2.12902 0.00418 -0.00083 0.01479 0.01400 2.14302 A2 2.07242 0.00760 0.00049 0.02943 0.02990 2.10232 A3 2.08175 -0.01178 0.00033 -0.04422 -0.04391 2.03784 A4 2.15976 0.00524 -0.00099 0.02117 0.02023 2.17999 A5 2.06077 0.00472 0.00047 0.03252 0.03296 2.09373 A6 2.06262 -0.00996 0.00052 -0.05371 -0.05321 2.00941 A7 2.07710 -0.00549 0.00035 -0.02469 -0.02429 2.05281 A8 1.87010 0.00234 0.00000 0.01227 0.01223 1.88233 A9 1.86998 0.00231 0.00000 0.01267 0.01265 1.88264 A10 1.88987 0.00115 -0.00034 0.00347 0.00322 1.89309 A11 1.88987 0.00126 -0.00034 0.00531 0.00500 1.89487 A12 1.85551 -0.00128 0.00035 -0.00800 -0.00771 1.84780 A13 2.05570 0.00048 0.00058 0.00491 0.00541 2.06111 A14 1.88553 -0.00009 -0.00023 -0.00079 -0.00098 1.88456 A15 1.88530 -0.00010 -0.00023 0.00034 0.00010 1.88540 A16 1.88610 -0.00006 -0.00024 -0.00017 -0.00039 1.88571 A17 1.88611 0.00001 -0.00024 0.00120 0.00097 1.88708 A18 1.85563 -0.00032 0.00037 -0.00678 -0.00642 1.84921 A19 2.06354 0.00082 0.00057 0.00681 0.00728 2.07083 A20 1.88429 -0.00007 -0.00024 0.00008 -0.00011 1.88418 A21 1.88392 -0.00007 -0.00023 0.00091 0.00068 1.88459 A22 1.88353 -0.00027 -0.00023 -0.00120 -0.00144 1.88209 A23 1.88365 -0.00027 -0.00023 -0.00156 -0.00175 1.88190 A24 1.85468 -0.00025 0.00037 -0.00650 -0.00615 1.84853 A25 2.08124 -0.00524 0.00032 -0.02300 -0.02268 2.05856 A26 1.86827 0.00198 0.00002 0.00864 0.00863 1.87690 A27 1.87162 0.00256 -0.00004 0.01560 0.01553 1.88715 A28 1.88839 0.00117 -0.00032 0.00313 0.00284 1.89122 A29 1.88626 0.00090 -0.00029 0.00284 0.00264 1.88890 A30 1.85650 -0.00108 0.00033 -0.00604 -0.00577 1.85072 A31 2.07242 0.00760 0.00049 0.02943 0.02990 2.10232 A32 2.08175 -0.01178 0.00033 -0.04422 -0.04391 2.03784 A33 2.12902 0.00418 -0.00083 0.01479 0.01400 2.14302 A34 2.15977 0.00524 -0.00099 0.02117 0.02022 2.17999 A35 2.06077 0.00472 0.00047 0.03252 0.03296 2.09373 A36 2.06262 -0.00996 0.00052 -0.05371 -0.05321 2.00941 A37 2.07710 -0.00549 0.00035 -0.02469 -0.02429 2.05281 A38 1.87010 0.00234 0.00000 0.01227 0.01222 1.88232 A39 1.86999 0.00231 0.00000 0.01267 0.01266 1.88265 A40 1.88988 0.00115 -0.00034 0.00348 0.00322 1.89310 A41 1.88986 0.00126 -0.00034 0.00530 0.00500 1.89486 A42 1.85551 -0.00128 0.00035 -0.00800 -0.00771 1.84780 A43 2.05569 0.00048 0.00058 0.00491 0.00541 2.06111 A44 1.88553 -0.00009 -0.00023 -0.00078 -0.00097 1.88456 A45 1.88530 -0.00010 -0.00023 0.00034 0.00009 1.88540 A46 1.88610 -0.00006 -0.00024 -0.00016 -0.00038 1.88572 A47 1.88610 0.00001 -0.00024 0.00119 0.00096 1.88706 A48 1.85563 -0.00032 0.00037 -0.00678 -0.00642 1.84921 A49 2.06354 0.00082 0.00057 0.00681 0.00728 2.07083 A50 1.88429 -0.00007 -0.00024 0.00009 -0.00010 1.88419 A51 1.88392 -0.00007 -0.00023 0.00090 0.00067 1.88458 A52 1.88353 -0.00027 -0.00023 -0.00119 -0.00143 1.88210 A53 1.88365 -0.00028 -0.00023 -0.00156 -0.00176 1.88189 A54 1.85468 -0.00025 0.00037 -0.00650 -0.00615 1.84853 A55 2.08124 -0.00524 0.00032 -0.02300 -0.02268 2.05856 A56 1.86827 0.00199 0.00002 0.00864 0.00864 1.87690 A57 1.87162 0.00256 -0.00004 0.01559 0.01553 1.88715 A58 1.88838 0.00117 -0.00032 0.00312 0.00283 1.89122 A59 1.88626 0.00090 -0.00029 0.00285 0.00264 1.88890 A60 1.85650 -0.00108 0.00033 -0.00604 -0.00577 1.85072 D1 0.00076 -0.00028 0.00000 -0.00956 -0.00962 -0.00886 D2 3.13405 -0.00044 0.00001 -0.01309 -0.01323 3.12082 D3 -3.14147 -0.00014 0.00001 -0.00598 -0.00592 3.13580 D4 -0.00818 -0.00030 0.00002 -0.00952 -0.00953 -0.01771 D5 0.00202 0.00032 -0.00001 0.00990 0.00983 0.01184 D6 2.15040 -0.00019 -0.00020 0.00484 0.00458 2.15497 D7 -2.14638 0.00072 0.00017 0.00936 0.00960 -2.13678 D8 -3.13893 0.00018 -0.00002 0.00628 0.00623 -3.13271 D9 -0.99055 -0.00033 -0.00021 0.00122 0.00098 -0.98958 D10 0.99585 0.00058 0.00016 0.00575 0.00600 1.00185 D11 -0.71050 -0.00128 0.00002 -0.05918 -0.05917 -0.76967 D12 2.43058 -0.00115 0.00003 -0.05578 -0.05575 2.37483 D13 2.43047 -0.00114 0.00003 -0.05569 -0.05566 2.37481 D14 -0.71163 -0.00101 0.00004 -0.05229 -0.05224 -0.76388 D15 -0.00242 0.00008 0.00000 0.00349 0.00346 0.00104 D16 2.14654 -0.00035 -0.00020 0.00077 0.00052 2.14706 D17 -2.15128 0.00038 0.00020 0.00338 0.00365 -2.14762 D18 -3.13571 0.00018 0.00000 0.00664 0.00655 -3.12916 D19 -0.98674 -0.00025 -0.00021 0.00392 0.00361 -0.98314 D20 0.99863 0.00048 0.00020 0.00653 0.00674 1.00537 D21 0.00123 0.00005 0.00000 0.00186 0.00187 0.00310 D22 2.14263 0.00024 -0.00010 0.00454 0.00447 2.14710 D23 -2.13999 -0.00023 0.00010 -0.00359 -0.00346 -2.14345 D24 -2.13795 -0.00004 0.00004 0.00051 0.00051 -2.13744 D25 0.00345 0.00015 -0.00007 0.00319 0.00310 0.00655 D26 2.00402 -0.00033 0.00013 -0.00495 -0.00483 1.99919 D27 2.14025 0.00021 -0.00004 0.00535 0.00531 2.14555 D28 -2.00154 0.00040 -0.00014 0.00803 0.00790 -1.99364 D29 -0.00097 -0.00007 0.00006 -0.00010 -0.00003 -0.00100 D30 0.00136 0.00000 0.00000 -0.00113 -0.00108 0.00027 D31 2.14396 0.00018 -0.00010 0.00230 0.00223 2.14619 D32 -2.14109 -0.00017 0.00009 -0.00478 -0.00465 -2.14574 D33 -2.13975 -0.00018 0.00009 -0.00350 -0.00338 -2.14314 D34 0.00285 0.00001 0.00000 -0.00007 -0.00007 0.00278 D35 2.00098 -0.00035 0.00019 -0.00715 -0.00695 1.99403 D36 2.14217 0.00022 -0.00009 0.00389 0.00382 2.14599 D37 -1.99841 0.00040 -0.00019 0.00732 0.00713 -1.99128 D38 -0.00028 0.00005 0.00000 0.00025 0.00025 -0.00003 D39 -0.00299 -0.00017 0.00001 -0.00435 -0.00429 -0.00728 D40 -2.14146 0.00001 0.00003 -0.00172 -0.00169 -2.14315 D41 2.13821 0.00021 -0.00005 0.00229 0.00226 2.14047 D42 -2.14597 -0.00045 0.00011 -0.00842 -0.00826 -2.15424 D43 1.99874 -0.00028 0.00013 -0.00579 -0.00566 1.99308 D44 -0.00478 -0.00008 0.00005 -0.00179 -0.00171 -0.00649 D45 2.13960 0.00011 -0.00009 0.00053 0.00048 2.14008 D46 0.00113 0.00028 -0.00007 0.00316 0.00308 0.00421 D47 -2.00239 0.00049 -0.00015 0.00717 0.00703 -1.99536 D48 -3.14130 -0.00014 0.00001 -0.00611 -0.00605 3.13584 D49 -0.00834 -0.00030 0.00002 -0.00943 -0.00944 -0.01778 D50 0.00082 -0.00028 0.00001 -0.00959 -0.00966 -0.00884 D51 3.13378 -0.00043 0.00001 -0.01292 -0.01305 3.12072 D52 -3.13909 0.00018 -0.00002 0.00636 0.00631 -3.13278 D53 -0.99071 -0.00033 -0.00021 0.00130 0.00106 -0.98965 D54 0.99569 0.00058 0.00016 0.00583 0.00608 1.00178 D55 0.00198 0.00032 -0.00001 0.00988 0.00981 0.01179 D56 2.15036 -0.00019 -0.00020 0.00482 0.00456 2.15492 D57 -2.14643 0.00072 0.00017 0.00935 0.00959 -2.13684 D58 -0.00248 0.00009 0.00000 0.00355 0.00352 0.00105 D59 2.14649 -0.00035 -0.00020 0.00084 0.00058 2.14707 D60 -2.15133 0.00039 0.00020 0.00344 0.00372 -2.14761 D61 -3.13543 0.00017 0.00000 0.00648 0.00640 -3.12904 D62 -0.98647 -0.00026 -0.00021 0.00377 0.00345 -0.98301 D63 0.99890 0.00047 0.00020 0.00637 0.00659 1.00549 D64 0.00127 0.00005 0.00000 0.00183 0.00183 0.00311 D65 2.14268 0.00024 -0.00010 0.00452 0.00444 2.14712 D66 -2.13994 -0.00023 0.00010 -0.00362 -0.00349 -2.14343 D67 -2.13791 -0.00005 0.00004 0.00047 0.00048 -2.13743 D68 0.00349 0.00015 -0.00007 0.00317 0.00308 0.00658 D69 2.00406 -0.00033 0.00013 -0.00497 -0.00485 1.99922 D70 2.14029 0.00020 -0.00004 0.00532 0.00527 2.14556 D71 -2.00149 0.00040 -0.00014 0.00801 0.00788 -1.99361 D72 -0.00093 -0.00008 0.00006 -0.00012 -0.00005 -0.00097 D73 0.00133 0.00000 0.00000 -0.00114 -0.00109 0.00024 D74 2.14393 0.00018 -0.00010 0.00231 0.00224 2.14617 D75 -2.14112 -0.00017 0.00009 -0.00477 -0.00464 -2.14576 D76 -2.13979 -0.00018 0.00009 -0.00352 -0.00340 -2.14319 D77 0.00282 0.00000 0.00000 -0.00007 -0.00007 0.00275 D78 2.00095 -0.00035 0.00019 -0.00715 -0.00695 1.99400 D79 2.14214 0.00022 -0.00009 0.00387 0.00380 2.14593 D80 -1.99844 0.00040 -0.00019 0.00732 0.00713 -1.99131 D81 -0.00031 0.00005 0.00000 0.00024 0.00025 -0.00007 D82 -0.00296 -0.00017 0.00001 -0.00432 -0.00426 -0.00721 D83 -2.14143 0.00001 0.00003 -0.00169 -0.00166 -2.14309 D84 2.13824 0.00021 -0.00005 0.00232 0.00229 2.14053 D85 -2.14595 -0.00045 0.00011 -0.00841 -0.00824 -2.15419 D86 1.99877 -0.00028 0.00013 -0.00578 -0.00565 1.99312 D87 -0.00475 -0.00008 0.00005 -0.00177 -0.00170 -0.00645 D88 2.13963 0.00011 -0.00009 0.00055 0.00050 2.14012 D89 0.00116 0.00028 -0.00007 0.00318 0.00309 0.00425 D90 -2.00236 0.00049 -0.00015 0.00719 0.00704 -1.99532 Item Value Threshold Converged? Maximum Force 0.024983 0.000450 NO RMS Force 0.003682 0.000300 NO Maximum Displacement 0.177454 0.001800 NO RMS Displacement 0.055034 0.001200 NO Predicted change in Energy=-3.992449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.799183 0.184316 -0.011979 2 6 0 -0.461691 0.181018 0.028116 3 6 0 0.392803 1.398904 0.034885 4 6 0 -0.312440 2.764736 -0.005916 5 6 0 -1.851195 2.785127 -0.046762 6 6 0 -2.606641 1.445649 -0.044480 7 6 0 -2.553014 -1.090475 -0.022255 8 6 0 -2.161575 -2.103577 -0.803858 9 6 0 -2.838758 -3.425699 -0.886724 10 6 0 -4.082749 -3.645623 -0.009999 11 6 0 -4.548821 -2.487421 0.890668 12 6 0 -3.752750 -1.171827 0.871066 13 1 0 0.078903 -0.763543 0.070141 14 1 0 1.034009 1.360470 0.942960 15 1 0 0.015101 3.345311 0.879166 16 1 0 -2.208143 3.377643 0.819165 17 1 0 -3.253028 1.406540 -0.948496 18 1 0 -1.292824 -1.987538 -1.450396 19 1 0 -3.121192 -3.598128 -1.948667 20 1 0 -4.924620 -3.923816 -0.674514 21 1 0 -5.599668 -2.252267 0.628481 22 1 0 -3.414546 -0.951621 1.907269 23 1 0 1.087691 1.333071 -0.831174 24 1 0 0.063136 3.318297 -0.889253 25 1 0 -2.162051 3.348430 -0.949293 26 1 0 -3.296666 1.437122 0.827078 27 1 0 -4.447157 -0.349348 0.593314 28 1 0 -4.571374 -2.854784 1.936153 29 1 0 -3.897411 -4.528950 0.632771 30 1 0 -2.088767 -4.209326 -0.640339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338097 0.000000 3 C 2.506436 1.487767 0.000000 4 C 2.978088 2.588249 1.537702 0.000000 5 C 2.601563 2.952577 2.638902 1.539433 0.000000 6 C 1.498001 2.491058 3.000858 2.646665 1.537824 7 C 1.481033 2.448032 3.857215 4.459046 3.938710 8 C 2.448031 2.966675 4.415395 5.268442 4.956707 9 C 3.857215 4.415404 5.879553 6.743856 6.344696 10 C 4.459048 5.268462 6.743874 7.436931 6.807035 11 C 3.938714 4.956733 6.344725 6.807051 5.996309 12 C 2.536793 3.656750 4.949087 5.301072 4.485064 13 H 2.105324 1.089130 2.185396 3.550731 4.041287 14 H 3.212822 2.113094 1.112305 2.164545 3.366542 15 H 3.752020 3.311248 2.154987 1.108025 2.157362 16 H 3.324964 3.727501 3.360866 2.156410 1.108295 17 H 2.117678 3.201131 3.776133 3.373457 2.163044 18 H 2.653750 2.753074 4.063913 5.062784 5.006025 19 H 4.450320 5.026188 6.422848 7.221455 6.780566 20 H 5.204235 6.104186 7.557089 8.152053 7.406073 21 H 4.559694 5.716653 7.042238 7.316253 6.315246 22 H 2.753773 3.678782 4.850432 5.205252 4.497286 23 H 3.213216 2.113336 1.112323 2.165891 3.370581 24 H 3.749623 3.310518 2.155639 1.108048 2.158408 25 H 3.319916 3.725459 3.361032 2.156785 1.108378 26 H 2.125087 3.202065 3.773753 3.370763 2.161041 27 H 2.768203 4.060133 5.176239 5.210805 4.119909 28 H 4.551526 5.454007 6.808211 7.313628 6.568098 29 H 5.199341 5.861193 7.341857 8.152165 7.625253 30 H 4.447784 4.729622 6.169794 7.224636 7.023613 6 7 8 9 10 6 C 0.000000 7 C 2.536789 0.000000 8 C 3.656740 1.338096 0.000000 9 C 4.949070 2.506437 1.487767 0.000000 10 C 5.301050 2.978090 2.588248 1.537702 0.000000 11 C 4.485043 2.601564 2.952575 2.638902 1.539433 12 C 3.000496 1.498001 2.491057 3.000857 2.646665 13 H 3.479341 2.653753 2.753054 4.063916 5.062821 14 H 3.773146 4.450338 5.026207 6.422888 7.221517 15 H 3.366803 5.204226 6.104168 7.557080 8.152064 16 H 2.153435 4.559715 5.716655 7.042244 7.316278 17 H 1.112021 2.753730 3.678737 4.850358 5.205148 18 H 3.935669 2.105323 1.089130 2.185394 3.550729 19 H 5.415753 3.212820 2.113087 1.112305 2.164551 20 H 5.882273 3.752037 3.311257 2.154988 1.108025 21 H 4.804755 3.324954 3.727491 3.360865 2.156418 22 H 3.195143 2.117683 3.201117 3.776109 3.373434 23 H 3.778842 4.447769 4.729590 6.169763 7.224622 24 H 3.368703 5.199346 5.861173 7.341831 8.152155 25 H 2.153351 4.551497 5.453946 6.808133 7.313558 26 H 1.111674 2.768237 4.060164 5.176276 5.210846 27 H 2.648830 2.125082 3.202076 3.773777 3.370787 28 H 5.126091 3.319928 3.725467 3.361032 2.156777 29 H 6.149845 3.749610 3.310509 2.155638 1.108048 30 H 5.709815 3.213220 2.113343 1.112323 2.165884 11 12 13 14 15 11 C 0.000000 12 C 1.537824 0.000000 13 H 5.006082 3.935701 0.000000 14 H 6.780634 5.415788 2.487061 0.000000 15 H 7.406098 5.882287 4.188230 2.232003 0.000000 16 H 6.315288 4.804808 4.789680 3.820453 2.224289 17 H 4.497170 3.195075 4.104710 4.685981 4.216616 18 H 4.041285 3.479340 2.385755 4.727733 5.964629 19 H 3.366543 3.773154 4.727691 7.086247 8.126765 20 H 2.157371 3.366829 5.964653 8.126818 8.924964 21 H 1.108295 2.153440 5.896966 7.560187 7.932298 22 H 2.163040 1.112021 3.951531 5.105418 5.593129 23 H 7.023615 5.709816 2.495157 1.775158 2.850407 24 H 7.625263 6.149872 4.193102 2.851787 1.769277 25 H 6.568050 5.126085 4.792644 4.212767 2.843107 26 H 4.119949 2.648880 4.100042 4.332903 3.822525 27 H 2.161044 1.111674 4.574985 5.752297 5.800342 28 H 1.108378 2.153346 5.429582 7.083440 7.784224 29 H 2.158399 3.368677 5.505081 7.687678 8.796161 30 H 3.370579 3.778833 4.132432 6.578844 7.987972 16 17 18 19 20 16 H 0.000000 17 H 2.846341 0.000000 18 H 5.896938 3.951464 0.000000 19 H 7.560154 5.105333 2.487007 0.000000 20 H 7.932315 5.593030 4.188211 2.232015 0.000000 21 H 6.575309 4.623899 4.789647 3.820455 2.224312 22 H 4.624057 3.707075 4.104722 4.685969 4.216619 23 H 4.215023 4.342926 4.132399 6.578769 7.987946 24 H 2.842696 3.828220 5.505033 7.687603 8.796137 25 H 1.769299 2.227368 5.429476 7.083316 7.784141 26 H 2.224986 1.776373 4.574993 5.752330 5.800403 27 H 4.353695 2.624169 4.100029 4.332946 3.822588 28 H 6.758377 5.312072 4.792674 4.212768 2.843096 29 H 8.087187 6.176219 4.193118 2.851801 1.769277 30 H 7.726998 5.743554 2.495208 1.775158 2.850394 21 22 23 24 25 21 H 0.000000 22 H 2.846355 0.000000 23 H 7.726966 5.743607 0.000000 24 H 8.087153 6.176326 2.234773 0.000000 25 H 6.758282 5.312167 3.825761 2.226201 0.000000 26 H 4.353717 2.624271 4.688625 4.215789 2.845337 27 H 2.224998 1.776372 5.957705 5.999364 4.612473 28 H 1.769299 2.227356 7.564472 8.220008 7.253309 29 H 2.842707 3.828158 7.833113 8.920862 8.219946 30 H 4.215022 4.342884 6.390967 7.833119 7.564423 26 27 28 29 30 26 H 0.000000 27 H 2.137698 0.000000 28 H 4.612525 2.845321 0.000000 29 H 5.999389 4.215786 2.226177 0.000000 30 H 5.957743 4.688638 3.825759 2.234762 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.740459 0.077019 -0.009324 2 6 0 1.413184 1.146141 -0.450822 3 6 0 2.895871 1.255793 -0.506228 4 6 0 3.718405 0.050455 -0.021331 5 6 0 2.958745 -1.189269 0.484491 6 6 0 1.421131 -1.164173 0.480711 7 6 0 -0.740457 0.077026 0.009268 8 6 0 -1.413168 1.146151 0.450783 9 6 0 -2.895853 1.255805 0.506239 10 6 0 -3.718404 0.050461 0.021385 11 6 0 -2.958762 -1.189271 -0.484442 12 6 0 -1.421148 -1.164159 -0.480760 13 1 0 0.870996 2.017675 -0.815055 14 1 0 3.182278 1.477627 -1.557886 15 1 0 4.380625 -0.267605 -0.850801 16 1 0 3.285526 -2.059822 -0.118559 17 1 0 1.065169 -1.354744 1.516841 18 1 0 -0.870968 2.017644 0.815095 19 1 0 -3.182213 1.477656 1.557906 20 1 0 -4.380612 -0.267576 0.850874 21 1 0 -3.285503 -2.059818 0.118639 22 1 0 -1.065255 -1.354701 -1.516918 23 1 0 3.194340 2.149283 0.085257 24 1 0 4.390139 0.397320 0.788749 25 1 0 3.292161 -1.395409 1.521237 26 1 0 1.060921 -2.020290 -0.130135 27 1 0 -1.060885 -2.020285 0.130041 28 1 0 -3.292235 -1.395429 -1.521166 29 1 0 -4.390149 0.397313 -0.788691 30 1 0 -3.194352 2.149283 -0.085249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2627120 0.4760974 0.4198309 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 400.0498694916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.002209 -0.000002 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.488634316355E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0001 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 0.001030704 0.005245708 0.002073227 2 6 -0.000377750 -0.000456209 0.000790506 3 6 0.001963447 0.001612774 0.000112367 4 6 -0.002402087 -0.002835088 -0.000012488 5 6 0.002514049 -0.002848256 -0.000023250 6 6 -0.001997517 0.001395540 -0.001014364 7 6 -0.004878199 -0.002984486 -0.000422570 8 6 -0.000212578 0.000803295 -0.000544677 9 6 -0.000698085 -0.002356740 -0.000653463 10 6 0.001447874 0.003396149 0.000422392 11 6 0.002975779 -0.000379290 -0.002331167 12 6 -0.001117180 0.000436253 0.002351668 13 1 0.003036975 -0.000040270 0.000084076 14 1 0.000795444 0.000071887 -0.000184670 15 1 0.000183415 0.000558511 -0.000288730 16 1 -0.000144270 0.000495417 -0.000280909 17 1 -0.000851703 0.000170250 0.000001526 18 1 0.000920249 -0.002286052 -0.001777226 19 1 0.000292164 -0.000712357 -0.000281998 20 1 -0.000211068 -0.000541525 0.000300911 21 1 -0.000267023 -0.000253315 0.000456853 22 1 -0.000393096 0.000562223 0.000532136 23 1 0.000648789 0.000147135 0.000238358 24 1 0.000054736 0.000483512 0.000269544 25 1 -0.000117398 0.000483915 0.000227520 26 1 -0.000454849 0.000767029 -0.000140100 27 1 -0.000651779 -0.000117212 0.000614655 28 1 -0.000536458 -0.000099771 0.000053060 29 1 -0.000505967 -0.000218984 -0.000076443 30 1 -0.000046620 -0.000500043 -0.000496746 ------------------------------------------------------------------- Cartesian Forces: Max 0.005245708 RMS 0.001405510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006509251 RMS 0.001078540 Search for a local minimum. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -4.29D-03 DEPred=-3.99D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 8.4853D-01 6.0727D-01 Trust test= 1.07D+00 RLast= 2.02D-01 DXMaxT set to 6.07D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01205 0.01882 0.01883 0.02077 0.02081 Eigenvalues --- 0.02126 0.02130 0.02160 0.02161 0.02163 Eigenvalues --- 0.02163 0.03808 0.03811 0.03969 0.03970 Eigenvalues --- 0.04611 0.04611 0.04922 0.04925 0.06071 Eigenvalues --- 0.06072 0.06218 0.06281 0.06639 0.06669 Eigenvalues --- 0.06763 0.06764 0.09520 0.09522 0.10019 Eigenvalues --- 0.10019 0.10106 0.10108 0.10720 0.10782 Eigenvalues --- 0.10786 0.10794 0.11321 0.11327 0.12839 Eigenvalues --- 0.12856 0.13313 0.13323 0.13859 0.15999 Eigenvalues --- 0.20370 0.22020 0.22025 0.22026 0.23401 Eigenvalues --- 0.23566 0.24818 0.25000 0.33640 0.33794 Eigenvalues --- 0.36222 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37277 0.37862 0.42183 0.42517 0.42581 Eigenvalues --- 0.44350 0.45533 0.45977 0.46342 0.46524 Eigenvalues --- 0.46565 0.46748 0.51535 0.57511 RFO step: Lambda=-1.31025958D-03 EMin= 1.20490932D-02 Quartic linear search produced a step of 0.11191. Iteration 1 RMS(Cart)= 0.06085523 RMS(Int)= 0.00101918 Iteration 2 RMS(Cart)= 0.00184912 RMS(Int)= 0.00002641 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00002640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52864 0.00516 -0.00619 0.01091 0.00472 2.53336 R2 2.83081 0.00172 -0.00074 0.00540 0.00466 2.83548 R3 2.79875 0.00651 0.00069 0.01989 0.02058 2.81933 R4 2.81147 0.00137 -0.00063 0.00436 0.00373 2.81520 R5 2.05816 0.00155 -0.00102 0.00465 0.00363 2.06179 R6 2.90584 -0.00125 -0.00098 -0.00233 -0.00332 2.90252 R7 2.10195 0.00031 0.00076 0.00156 0.00232 2.10427 R8 2.10199 0.00021 0.00076 0.00129 0.00204 2.10403 R9 2.90911 -0.00123 -0.00067 -0.00256 -0.00323 2.90588 R10 2.09386 0.00012 -0.00002 0.00074 0.00073 2.09459 R11 2.09391 0.00005 -0.00001 0.00053 0.00052 2.09443 R12 2.90607 -0.00104 -0.00089 -0.00172 -0.00261 2.90345 R13 2.09437 0.00009 -0.00001 0.00067 0.00066 2.09503 R14 2.09453 0.00009 -0.00001 0.00068 0.00067 2.09521 R15 2.10142 0.00049 0.00073 0.00209 0.00282 2.10423 R16 2.10076 0.00017 0.00069 0.00113 0.00182 2.10258 R17 2.52864 0.00516 -0.00619 0.01091 0.00472 2.53336 R18 2.83081 0.00172 -0.00074 0.00540 0.00466 2.83548 R19 2.81147 0.00137 -0.00063 0.00436 0.00373 2.81520 R20 2.05816 0.00155 -0.00102 0.00465 0.00363 2.06179 R21 2.90584 -0.00125 -0.00098 -0.00233 -0.00332 2.90252 R22 2.10195 0.00031 0.00076 0.00156 0.00232 2.10427 R23 2.10199 0.00021 0.00076 0.00128 0.00204 2.10403 R24 2.90911 -0.00123 -0.00067 -0.00256 -0.00323 2.90588 R25 2.09386 0.00012 -0.00002 0.00074 0.00072 2.09459 R26 2.09391 0.00005 -0.00001 0.00053 0.00052 2.09443 R27 2.90607 -0.00104 -0.00089 -0.00172 -0.00261 2.90345 R28 2.09437 0.00009 -0.00001 0.00067 0.00066 2.09503 R29 2.09453 0.00009 -0.00001 0.00068 0.00068 2.09521 R30 2.10142 0.00049 0.00073 0.00209 0.00282 2.10423 R31 2.10076 0.00017 0.00069 0.00113 0.00182 2.10258 A1 2.14302 0.00005 0.00157 0.00306 0.00458 2.14760 A2 2.10232 0.00107 0.00335 0.00452 0.00781 2.11012 A3 2.03784 -0.00111 -0.00491 -0.00752 -0.01249 2.02535 A4 2.17999 0.00019 0.00226 0.00413 0.00639 2.18638 A5 2.09373 0.00259 0.00369 0.01768 0.02136 2.11509 A6 2.00941 -0.00279 -0.00595 -0.02178 -0.02774 1.98167 A7 2.05281 -0.00194 -0.00272 -0.01063 -0.01333 2.03948 A8 1.88233 0.00078 0.00137 0.00599 0.00737 1.88970 A9 1.88264 0.00078 0.00142 0.00477 0.00617 1.88881 A10 1.89309 0.00065 0.00036 0.00452 0.00492 1.89800 A11 1.89487 0.00046 0.00056 0.00161 0.00218 1.89705 A12 1.84780 -0.00065 -0.00086 -0.00612 -0.00701 1.84079 A13 2.06111 0.00181 0.00061 0.00671 0.00731 2.06842 A14 1.88456 -0.00034 -0.00011 0.00129 0.00118 1.88573 A15 1.88540 -0.00039 0.00001 0.00015 0.00015 1.88555 A16 1.88571 -0.00055 -0.00004 -0.00090 -0.00097 1.88474 A17 1.88708 -0.00063 0.00011 -0.00259 -0.00249 1.88459 A18 1.84921 -0.00006 -0.00072 -0.00606 -0.00679 1.84243 A19 2.07083 0.00201 0.00081 0.00800 0.00881 2.07963 A20 1.88418 -0.00060 -0.00001 -0.00169 -0.00172 1.88246 A21 1.88459 -0.00066 0.00008 -0.00198 -0.00192 1.88268 A22 1.88209 -0.00048 -0.00016 -0.00011 -0.00029 1.88180 A23 1.88190 -0.00044 -0.00020 0.00011 -0.00009 1.88181 A24 1.84853 -0.00001 -0.00069 -0.00589 -0.00658 1.84195 A25 2.05856 -0.00212 -0.00254 -0.01125 -0.01376 2.04480 A26 1.87690 0.00085 0.00097 0.00561 0.00654 1.88344 A27 1.88715 0.00125 0.00174 0.00970 0.01141 1.89857 A28 1.89122 0.00051 0.00032 0.00189 0.00224 1.89346 A29 1.88890 0.00016 0.00030 -0.00104 -0.00071 1.88818 A30 1.85072 -0.00054 -0.00065 -0.00451 -0.00520 1.84552 A31 2.10232 0.00107 0.00335 0.00452 0.00781 2.11012 A32 2.03784 -0.00111 -0.00491 -0.00753 -0.01250 2.02535 A33 2.14302 0.00005 0.00157 0.00306 0.00458 2.14760 A34 2.17999 0.00019 0.00226 0.00413 0.00639 2.18638 A35 2.09373 0.00260 0.00369 0.01768 0.02136 2.11509 A36 2.00941 -0.00279 -0.00595 -0.02178 -0.02774 1.98167 A37 2.05281 -0.00194 -0.00272 -0.01063 -0.01333 2.03948 A38 1.88232 0.00078 0.00137 0.00600 0.00738 1.88970 A39 1.88265 0.00078 0.00142 0.00476 0.00617 1.88881 A40 1.89310 0.00065 0.00036 0.00451 0.00491 1.89801 A41 1.89486 0.00046 0.00056 0.00161 0.00218 1.89704 A42 1.84780 -0.00065 -0.00086 -0.00612 -0.00701 1.84079 A43 2.06111 0.00181 0.00061 0.00671 0.00731 2.06842 A44 1.88456 -0.00034 -0.00011 0.00129 0.00118 1.88573 A45 1.88540 -0.00039 0.00001 0.00015 0.00015 1.88555 A46 1.88572 -0.00055 -0.00004 -0.00090 -0.00097 1.88475 A47 1.88706 -0.00063 0.00011 -0.00258 -0.00248 1.88458 A48 1.84921 -0.00006 -0.00072 -0.00606 -0.00679 1.84243 A49 2.07083 0.00201 0.00081 0.00800 0.00881 2.07963 A50 1.88419 -0.00060 -0.00001 -0.00169 -0.00172 1.88247 A51 1.88458 -0.00066 0.00007 -0.00197 -0.00192 1.88267 A52 1.88210 -0.00048 -0.00016 -0.00012 -0.00029 1.88180 A53 1.88189 -0.00044 -0.00020 0.00011 -0.00009 1.88181 A54 1.84853 -0.00001 -0.00069 -0.00589 -0.00658 1.84195 A55 2.05856 -0.00212 -0.00254 -0.01125 -0.01376 2.04480 A56 1.87690 0.00085 0.00097 0.00560 0.00654 1.88345 A57 1.88715 0.00126 0.00174 0.00970 0.01142 1.89857 A58 1.89122 0.00051 0.00032 0.00189 0.00224 1.89346 A59 1.88890 0.00016 0.00030 -0.00104 -0.00072 1.88818 A60 1.85072 -0.00054 -0.00065 -0.00451 -0.00520 1.84552 D1 -0.00886 0.00010 -0.00108 0.00362 0.00256 -0.00630 D2 3.12082 0.00011 -0.00148 0.00610 0.00467 3.12550 D3 3.13580 -0.00026 -0.00066 -0.01678 -0.01755 3.11825 D4 -0.01771 -0.00025 -0.00107 -0.01430 -0.01544 -0.03314 D5 0.01184 -0.00003 0.00110 -0.00151 -0.00041 0.01143 D6 2.15497 -0.00015 0.00051 -0.00237 -0.00186 2.15312 D7 -2.13678 0.00026 0.00107 -0.00003 0.00111 -2.13567 D8 -3.13271 0.00032 0.00070 0.01820 0.01882 -3.11388 D9 -0.98958 0.00020 0.00011 0.01734 0.01738 -0.97220 D10 1.00185 0.00061 0.00067 0.01968 0.02035 1.02220 D11 -0.76967 -0.00085 -0.00662 -0.06929 -0.07595 -0.84562 D12 2.37483 -0.00119 -0.00624 -0.08853 -0.09477 2.28006 D13 2.37481 -0.00119 -0.00623 -0.08851 -0.09474 2.28007 D14 -0.76388 -0.00153 -0.00585 -0.10775 -0.11355 -0.87743 D15 0.00104 -0.00009 0.00039 -0.00297 -0.00260 -0.00156 D16 2.14706 0.00002 0.00006 0.00039 0.00042 2.14748 D17 -2.14762 0.00004 0.00041 -0.00139 -0.00096 -2.14859 D18 -3.12916 -0.00014 0.00073 -0.00557 -0.00485 -3.13401 D19 -0.98314 -0.00003 0.00040 -0.00222 -0.00184 -0.98497 D20 1.00537 -0.00001 0.00075 -0.00399 -0.00322 1.00215 D21 0.00310 0.00001 0.00021 0.00023 0.00045 0.00356 D22 2.14710 0.00030 0.00050 0.00502 0.00553 2.15263 D23 -2.14345 -0.00014 -0.00039 -0.00133 -0.00171 -2.14516 D24 -2.13744 -0.00016 0.00006 -0.00382 -0.00376 -2.14120 D25 0.00655 0.00013 0.00035 0.00097 0.00132 0.00787 D26 1.99919 -0.00030 -0.00054 -0.00538 -0.00592 1.99327 D27 2.14555 0.00002 0.00059 0.00018 0.00078 2.14633 D28 -1.99364 0.00031 0.00088 0.00497 0.00586 -1.98778 D29 -0.00100 -0.00012 0.00000 -0.00138 -0.00138 -0.00238 D30 0.00027 0.00006 -0.00012 0.00161 0.00150 0.00178 D31 2.14619 0.00038 0.00025 0.00592 0.00617 2.15237 D32 -2.14574 -0.00027 -0.00052 -0.00277 -0.00328 -2.14902 D33 -2.14314 -0.00033 -0.00038 -0.00429 -0.00465 -2.14779 D34 0.00278 -0.00001 -0.00001 0.00002 0.00002 0.00280 D35 1.99403 -0.00066 -0.00078 -0.00866 -0.00944 1.98460 D36 2.14599 0.00033 0.00043 0.00455 0.00498 2.15097 D37 -1.99128 0.00065 0.00080 0.00886 0.00965 -1.98163 D38 -0.00003 0.00000 0.00003 0.00017 0.00020 0.00017 D39 -0.00728 -0.00006 -0.00048 -0.00110 -0.00159 -0.00886 D40 -2.14315 -0.00008 -0.00019 -0.00203 -0.00224 -2.14539 D41 2.14047 0.00021 0.00025 0.00282 0.00308 2.14354 D42 -2.15424 -0.00032 -0.00092 -0.00462 -0.00554 -2.15978 D43 1.99308 -0.00034 -0.00063 -0.00555 -0.00620 1.98688 D44 -0.00649 -0.00005 -0.00019 -0.00070 -0.00088 -0.00737 D45 2.14008 0.00015 0.00005 0.00222 0.00228 2.14236 D46 0.00421 0.00013 0.00034 0.00129 0.00163 0.00584 D47 -1.99536 0.00042 0.00079 0.00614 0.00694 -1.98842 D48 3.13584 -0.00027 -0.00068 -0.01682 -0.01761 3.11823 D49 -0.01778 -0.00024 -0.00106 -0.01424 -0.01537 -0.03315 D50 -0.00884 0.00009 -0.00108 0.00360 0.00254 -0.00630 D51 3.12072 0.00012 -0.00146 0.00617 0.00477 3.12550 D52 -3.13278 0.00032 0.00071 0.01823 0.01886 -3.11393 D53 -0.98965 0.00020 0.00012 0.01737 0.01741 -0.97224 D54 1.00178 0.00061 0.00068 0.01971 0.02039 1.02216 D55 0.01179 -0.00003 0.00110 -0.00150 -0.00041 0.01138 D56 2.15492 -0.00015 0.00051 -0.00236 -0.00186 2.15307 D57 -2.13684 0.00026 0.00107 -0.00003 0.00112 -2.13572 D58 0.00105 -0.00009 0.00039 -0.00294 -0.00257 -0.00152 D59 2.14707 0.00002 0.00007 0.00041 0.00045 2.14752 D60 -2.14761 0.00004 0.00042 -0.00137 -0.00094 -2.14855 D61 -3.12904 -0.00014 0.00072 -0.00564 -0.00494 -3.13398 D62 -0.98301 -0.00003 0.00039 -0.00229 -0.00192 -0.98494 D63 1.00549 -0.00001 0.00074 -0.00407 -0.00331 1.00218 D64 0.00311 0.00001 0.00021 0.00022 0.00044 0.00355 D65 2.14712 0.00030 0.00050 0.00500 0.00551 2.15263 D66 -2.14343 -0.00014 -0.00039 -0.00134 -0.00173 -2.14515 D67 -2.13743 -0.00016 0.00005 -0.00383 -0.00378 -2.14121 D68 0.00658 0.00013 0.00034 0.00095 0.00130 0.00787 D69 1.99922 -0.00030 -0.00054 -0.00540 -0.00594 1.99327 D70 2.14556 0.00002 0.00059 0.00017 0.00076 2.14633 D71 -1.99361 0.00031 0.00088 0.00495 0.00584 -1.98777 D72 -0.00097 -0.00012 -0.00001 -0.00140 -0.00140 -0.00238 D73 0.00024 0.00006 -0.00012 0.00160 0.00150 0.00173 D74 2.14617 0.00038 0.00025 0.00591 0.00616 2.15234 D75 -2.14576 -0.00027 -0.00052 -0.00278 -0.00329 -2.14905 D76 -2.14319 -0.00033 -0.00038 -0.00429 -0.00466 -2.14785 D77 0.00275 -0.00001 -0.00001 0.00002 0.00001 0.00276 D78 1.99400 -0.00066 -0.00078 -0.00867 -0.00944 1.98455 D79 2.14593 0.00033 0.00042 0.00455 0.00498 2.15091 D80 -1.99131 0.00065 0.00080 0.00885 0.00965 -1.98167 D81 -0.00007 0.00000 0.00003 0.00017 0.00019 0.00013 D82 -0.00721 -0.00006 -0.00048 -0.00109 -0.00157 -0.00879 D83 -2.14309 -0.00008 -0.00019 -0.00202 -0.00223 -2.14532 D84 2.14053 0.00021 0.00026 0.00283 0.00309 2.14362 D85 -2.15419 -0.00032 -0.00092 -0.00460 -0.00553 -2.15972 D86 1.99312 -0.00034 -0.00063 -0.00553 -0.00618 1.98694 D87 -0.00645 -0.00005 -0.00019 -0.00068 -0.00086 -0.00731 D88 2.14012 0.00015 0.00006 0.00223 0.00230 2.14242 D89 0.00425 0.00013 0.00035 0.00130 0.00164 0.00589 D90 -1.99532 0.00042 0.00079 0.00616 0.00696 -1.98836 Item Value Threshold Converged? Maximum Force 0.006509 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.208660 0.001800 NO RMS Displacement 0.061061 0.001200 NO Predicted change in Energy=-7.556639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.798897 0.190267 0.001086 2 6 0 -0.461558 0.190161 0.094451 3 6 0 0.400105 1.405375 0.105308 4 6 0 -0.312209 2.761956 -0.001599 5 6 0 -1.846252 2.779251 -0.106555 6 6 0 -2.612096 1.447307 -0.098733 7 6 0 -2.564853 -1.089636 -0.030438 8 6 0 -2.205797 -2.086814 -0.851357 9 6 0 -2.880983 -3.411655 -0.942171 10 6 0 -4.082947 -3.642863 -0.014292 11 6 0 -4.509239 -2.507709 0.931383 12 6 0 -3.725278 -1.186415 0.915846 13 1 0 0.098696 -0.742090 0.180559 14 1 0 1.008956 1.393329 1.037569 15 1 0 -0.022341 3.372144 0.877160 16 1 0 -2.236899 3.400095 0.724732 17 1 0 -3.224145 1.386469 -1.026960 18 1 0 -1.365146 -1.978131 -1.538298 19 1 0 -3.207236 -3.565748 -1.995627 20 1 0 -4.955633 -3.910436 -0.643095 21 1 0 -5.572807 -2.273612 0.723749 22 1 0 -3.346206 -0.988654 1.944002 23 1 0 1.132594 1.320231 -0.728887 24 1 0 0.097002 3.295896 -0.882413 25 1 0 -2.117655 3.321246 -1.034928 26 1 0 -3.340426 1.470470 0.742080 27 1 0 -4.438605 -0.362013 0.693378 28 1 0 -4.488770 -2.902215 1.967357 29 1 0 -3.873570 -4.540446 0.601245 30 1 0 -2.122426 -4.203068 -0.747425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340594 0.000000 3 C 2.514550 1.489740 0.000000 4 C 2.970494 2.577918 1.535948 0.000000 5 C 2.591653 2.942986 2.641693 1.537726 0.000000 6 C 1.500469 2.498510 3.019396 2.650890 1.536442 7 C 1.491923 2.465224 3.877432 4.462062 3.935793 8 C 2.465223 3.020189 4.461089 5.274309 4.935848 9 C 3.877432 4.461085 5.921699 6.752536 6.332158 10 C 4.462063 5.274311 6.752538 7.432384 6.801093 11 C 3.935795 4.935857 6.332163 6.801094 6.010055 12 C 2.538303 3.636141 4.938941 5.299092 4.505835 13 H 2.121876 1.091051 2.169819 3.532756 4.033001 14 H 3.225786 2.121201 1.113533 2.167600 3.373724 15 H 3.748066 3.306139 2.154623 1.108409 2.155428 16 H 3.319414 3.721930 3.363984 2.153882 1.108644 17 H 2.125820 3.212570 3.797049 3.379749 2.164619 18 H 2.694400 2.860740 4.155197 5.092990 4.991396 19 H 4.480840 5.100395 6.491448 7.238588 6.758689 20 H 5.214951 6.128261 7.582999 8.154368 7.396488 21 H 4.564575 5.708859 7.042237 7.318263 6.333092 22 H 2.749353 3.623760 4.811135 5.201690 4.544420 23 H 3.225418 2.120439 1.113404 2.166789 3.374841 24 H 3.744321 3.303308 2.154422 1.108322 2.155252 25 H 3.313301 3.717774 3.363007 2.154114 1.108735 26 H 2.136423 3.216596 3.794903 3.375069 2.160010 27 H 2.784302 4.059620 5.184844 5.222003 4.150629 28 H 4.545886 5.411931 6.776699 7.307755 6.600232 29 H 5.200395 5.854683 7.339144 8.146888 7.628169 30 H 4.468370 4.771551 6.208457 7.234964 7.017105 6 7 8 9 10 6 C 0.000000 7 C 2.538302 0.000000 8 C 3.636143 1.340595 0.000000 9 C 4.938947 2.514551 1.489740 0.000000 10 C 5.299090 2.970495 2.577917 1.535948 0.000000 11 C 4.505823 2.591654 2.942985 2.641693 1.537726 12 C 3.033980 1.500469 2.498509 3.019396 2.650890 13 H 3.495692 2.694402 2.860738 4.155187 5.092994 14 H 3.795539 4.480833 5.100400 6.491445 7.238585 15 H 3.371083 5.214938 6.128252 7.582989 8.154356 16 H 2.152266 4.564594 5.708870 7.042254 7.318285 17 H 1.113513 2.749331 3.623751 4.811127 5.201655 18 H 3.919293 2.121876 1.091051 2.169819 3.532756 19 H 5.392876 3.225795 2.121197 1.113533 2.167604 20 H 5.873151 3.748078 3.306141 2.154623 1.108408 21 H 4.825715 3.319396 3.721910 3.363978 2.153888 22 H 3.262758 2.125824 3.212557 3.797020 3.379723 23 H 3.799467 4.468378 4.771563 6.208464 7.234972 24 H 3.372039 5.200406 5.854692 7.339155 8.146900 25 H 2.152343 4.545862 5.411893 6.776667 7.307727 26 H 1.112640 2.784320 4.059642 5.184875 5.222031 27 H 2.690207 2.136420 3.216610 3.794934 3.375095 28 H 5.168072 3.313319 3.717794 3.363013 2.154108 29 H 6.159097 3.744310 3.303306 2.154422 1.108323 30 H 5.708530 3.225410 2.120444 1.113404 2.166785 11 12 13 14 15 11 C 0.000000 12 C 1.536442 0.000000 13 H 4.991414 3.919292 0.000000 14 H 6.758687 5.392853 2.474481 0.000000 15 H 7.396476 5.873134 4.174545 2.237189 0.000000 16 H 6.333117 4.825751 4.786317 3.828911 2.219974 17 H 4.544359 3.262724 4.126759 4.709722 4.221389 18 H 4.033001 3.495691 2.573927 4.861913 6.021877 19 H 3.373729 3.795559 4.861893 7.181155 8.156642 20 H 2.155433 3.371107 6.021882 8.156646 8.926618 21 H 1.108643 2.152270 5.899709 7.540859 7.918698 22 H 2.164618 1.113513 3.877870 5.046077 5.585945 23 H 7.017115 5.708532 2.479759 1.772285 2.850194 24 H 7.628181 6.159113 4.175554 2.852675 1.765263 25 H 6.600209 5.168073 4.785428 4.217560 2.837078 26 H 4.150646 2.690231 4.127746 4.360090 3.826787 27 H 2.160011 1.112640 4.581980 5.733726 5.786285 28 H 1.108736 2.152339 5.376209 7.038550 7.778502 29 H 2.155247 3.372016 5.512112 7.696696 8.804384 30 H 3.374836 3.799447 4.215792 6.656682 8.027046 16 17 18 19 20 16 H 0.000000 17 H 2.845658 0.000000 18 H 5.899710 3.877871 0.000000 19 H 7.540880 5.046093 2.474463 0.000000 20 H 7.918733 5.585930 4.174540 2.237196 0.000000 21 H 6.581735 4.688005 4.786290 3.828910 2.219990 22 H 4.688102 3.805618 4.126751 4.709714 4.221391 23 H 4.218095 4.367426 4.215809 6.656692 8.027063 24 H 2.835642 3.833644 5.512117 7.696713 8.804409 25 H 1.765458 2.228844 5.376156 7.038523 7.778488 26 H 2.222954 1.774847 4.581998 5.733783 5.786342 27 H 4.359122 2.737091 4.127755 4.360154 3.826851 28 H 6.806919 5.381266 4.785454 4.217564 2.837063 29 H 8.108399 6.180706 4.175558 2.852680 1.765263 30 H 7.745220 5.703933 2.479777 1.772285 2.850189 21 22 23 24 25 21 H 0.000000 22 H 2.845680 0.000000 23 H 7.745209 5.703940 0.000000 24 H 8.108386 6.180750 2.235905 0.000000 25 H 6.806868 5.381319 3.829078 2.220047 0.000000 26 H 4.359130 2.737141 4.711074 4.217472 2.842234 27 H 2.222960 1.774846 5.990913 6.036153 4.684041 28 H 1.765457 2.228837 7.529841 8.219919 7.305297 29 H 2.835657 3.833580 7.821666 8.909262 8.219884 30 H 4.218090 4.367365 6.411110 7.821671 7.529806 26 27 28 29 30 26 H 0.000000 27 H 2.136905 0.000000 28 H 4.684055 2.842211 0.000000 29 H 6.036157 4.217471 2.220030 0.000000 30 H 5.990925 4.711083 3.829079 2.235898 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.745715 0.071537 -0.019182 2 6 0 1.421825 1.120546 -0.508720 3 6 0 2.905926 1.235851 -0.567654 4 6 0 3.716145 0.052117 -0.018603 5 6 0 2.955397 -1.160092 0.543901 6 6 0 1.419015 -1.148909 0.536322 7 6 0 -0.745714 0.071537 0.019181 8 6 0 -1.421824 1.120542 0.508728 9 6 0 -2.905925 1.235857 0.567644 10 6 0 -3.716145 0.052118 0.018610 11 6 0 -2.955398 -1.160102 -0.543874 12 6 0 -1.419016 -1.148898 -0.536347 13 1 0 0.900786 1.986836 -0.919151 14 1 0 3.200731 1.410589 -1.627141 15 1 0 4.386508 -0.308288 -0.824390 16 1 0 3.290861 -2.059347 -0.010982 17 1 0 1.059709 -1.292988 1.580378 18 1 0 -0.900784 1.986823 0.919176 19 1 0 -3.200733 1.410621 1.627126 20 1 0 -4.386521 -0.308267 0.824394 21 1 0 -3.290837 -2.059348 0.011038 22 1 0 -1.059745 -1.292937 -1.580420 23 1 0 3.205495 2.157874 -0.020113 24 1 0 4.386361 0.434634 0.776928 25 1 0 3.288421 -1.315238 1.589998 26 1 0 1.068064 -2.040402 -0.029400 27 1 0 -1.068033 -2.040405 0.029332 28 1 0 -3.288450 -1.315276 -1.589959 29 1 0 -4.386348 0.434624 -0.776939 30 1 0 -3.205489 2.157868 0.020081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2523618 0.4721449 0.4213875 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 399.5549437844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000488 -0.000001 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.412090614304E-02 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0001 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 0.000701171 -0.000231252 -0.000451084 2 6 -0.002063938 -0.001604814 0.000664904 3 6 0.000034930 0.001586170 0.000307459 4 6 -0.000752045 -0.000973993 0.000052141 5 6 0.000981887 -0.000925097 -0.000035954 6 6 -0.000181754 -0.000281994 -0.000788568 7 6 0.000647179 -0.000561842 -0.000126918 8 6 0.000226329 0.002685298 0.000123947 9 6 -0.001381467 -0.000794562 0.000269375 10 6 0.000488736 0.001128839 0.000061697 11 6 0.001033669 -0.000259919 -0.000827857 12 6 0.000602923 0.000034666 0.000607547 13 1 -0.000553137 -0.000750373 -0.000256531 14 1 -0.000219693 -0.000107756 -0.000599824 15 1 0.000129212 0.000334090 -0.000017941 16 1 -0.000133467 0.000373343 -0.000015754 17 1 0.000004579 -0.000322861 0.000684566 18 1 0.000550487 0.000751919 0.000257659 19 1 0.000351138 0.000029724 0.000543351 20 1 -0.000207305 -0.000287894 0.000051417 21 1 -0.000319036 -0.000107157 0.000209174 22 1 -0.000133802 0.000399214 -0.000629226 23 1 -0.000255204 -0.000189113 0.000520992 24 1 0.000133322 0.000374688 -0.000043731 25 1 -0.000115360 0.000329777 -0.000065150 26 1 0.000361333 -0.000443599 -0.000567299 27 1 0.000769806 -0.000221717 0.000082224 28 1 -0.000253127 -0.000113307 0.000223012 29 1 -0.000222524 -0.000322563 0.000081502 30 1 -0.000224844 0.000472087 -0.000315127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002685298 RMS 0.000636528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003433063 RMS 0.000557682 Search for a local minimum. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -7.65D-04 DEPred=-7.56D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 1.0213D+00 6.4856D-01 Trust test= 1.01D+00 RLast= 2.16D-01 DXMaxT set to 6.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00810 0.01883 0.01894 0.02081 0.02084 Eigenvalues --- 0.02124 0.02129 0.02160 0.02161 0.02163 Eigenvalues --- 0.02163 0.03821 0.03823 0.03932 0.03933 Eigenvalues --- 0.04591 0.04591 0.04970 0.04975 0.06056 Eigenvalues --- 0.06056 0.06093 0.06264 0.06608 0.06680 Eigenvalues --- 0.06779 0.06780 0.09544 0.09548 0.10083 Eigenvalues --- 0.10094 0.10189 0.10192 0.10679 0.10689 Eigenvalues --- 0.10696 0.10855 0.11269 0.11273 0.12821 Eigenvalues --- 0.12824 0.13345 0.13346 0.15899 0.15999 Eigenvalues --- 0.20036 0.22002 0.22016 0.22016 0.23526 Eigenvalues --- 0.23557 0.24996 0.26362 0.33640 0.33793 Eigenvalues --- 0.37121 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37822 0.38954 0.42144 0.42611 0.42974 Eigenvalues --- 0.44064 0.45532 0.45976 0.46483 0.46518 Eigenvalues --- 0.46564 0.46748 0.51874 0.62542 RFO step: Lambda=-4.66137866D-04 EMin= 8.10088248D-03 Quartic linear search produced a step of 0.09333. Iteration 1 RMS(Cart)= 0.06244183 RMS(Int)= 0.00100179 Iteration 2 RMS(Cart)= 0.00158475 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53336 -0.00288 0.00044 -0.00811 -0.00767 2.52569 R2 2.83548 -0.00122 0.00044 -0.00238 -0.00194 2.83354 R3 2.81933 -0.00343 0.00192 -0.00571 -0.00379 2.81554 R4 2.81520 0.00070 0.00035 0.00219 0.00254 2.81774 R5 2.06179 0.00034 0.00034 0.00152 0.00186 2.06365 R6 2.90252 -0.00024 -0.00031 -0.00160 -0.00191 2.90061 R7 2.10427 -0.00062 0.00022 -0.00109 -0.00088 2.10339 R8 2.10403 -0.00054 0.00019 -0.00092 -0.00073 2.10329 R9 2.90588 -0.00061 -0.00030 -0.00239 -0.00269 2.90319 R10 2.09459 0.00020 0.00007 0.00074 0.00081 2.09540 R11 2.09443 0.00026 0.00005 0.00088 0.00093 2.09535 R12 2.90345 -0.00018 -0.00024 -0.00141 -0.00165 2.90180 R13 2.09503 0.00024 0.00006 0.00085 0.00091 2.09595 R14 2.09521 0.00024 0.00006 0.00085 0.00092 2.09612 R15 2.10423 -0.00056 0.00026 -0.00081 -0.00054 2.10369 R16 2.10258 -0.00067 0.00017 -0.00138 -0.00121 2.10138 R17 2.53336 -0.00288 0.00044 -0.00811 -0.00767 2.52569 R18 2.83548 -0.00122 0.00044 -0.00238 -0.00194 2.83354 R19 2.81520 0.00070 0.00035 0.00219 0.00254 2.81774 R20 2.06179 0.00034 0.00034 0.00152 0.00186 2.06365 R21 2.90252 -0.00024 -0.00031 -0.00160 -0.00191 2.90061 R22 2.10427 -0.00062 0.00022 -0.00109 -0.00088 2.10339 R23 2.10403 -0.00054 0.00019 -0.00093 -0.00073 2.10329 R24 2.90588 -0.00061 -0.00030 -0.00239 -0.00269 2.90319 R25 2.09459 0.00020 0.00007 0.00074 0.00081 2.09540 R26 2.09443 0.00026 0.00005 0.00088 0.00093 2.09536 R27 2.90345 -0.00018 -0.00024 -0.00141 -0.00165 2.90180 R28 2.09503 0.00024 0.00006 0.00085 0.00091 2.09594 R29 2.09521 0.00024 0.00006 0.00085 0.00092 2.09613 R30 2.10423 -0.00056 0.00026 -0.00081 -0.00054 2.10369 R31 2.10258 -0.00067 0.00017 -0.00138 -0.00121 2.10138 A1 2.14760 0.00146 0.00043 0.00752 0.00793 2.15553 A2 2.11012 -0.00147 0.00073 -0.00358 -0.00286 2.10726 A3 2.02535 0.00001 -0.00117 -0.00400 -0.00518 2.02016 A4 2.18638 -0.00082 0.00060 -0.00212 -0.00152 2.18486 A5 2.11509 -0.00049 0.00199 0.00161 0.00360 2.11870 A6 1.98167 0.00131 -0.00259 0.00052 -0.00207 1.97961 A7 2.03948 0.00005 -0.00124 -0.00299 -0.00423 2.03525 A8 1.88970 -0.00006 0.00069 0.00195 0.00265 1.89235 A9 1.88881 -0.00017 0.00058 -0.00038 0.00020 1.88900 A10 1.89800 0.00014 0.00046 0.00315 0.00361 1.90162 A11 1.89705 0.00013 0.00020 0.00151 0.00172 1.89876 A12 1.84079 -0.00011 -0.00065 -0.00341 -0.00406 1.83672 A13 2.06842 -0.00010 0.00068 0.00196 0.00263 2.07105 A14 1.88573 0.00011 0.00011 0.00133 0.00144 1.88717 A15 1.88555 0.00012 0.00001 0.00102 0.00103 1.88658 A16 1.88474 0.00002 -0.00009 -0.00021 -0.00031 1.88443 A17 1.88459 0.00000 -0.00023 -0.00055 -0.00078 1.88381 A18 1.84243 -0.00017 -0.00063 -0.00435 -0.00498 1.83744 A19 2.07963 -0.00022 0.00082 0.00135 0.00217 2.08180 A20 1.88246 0.00001 -0.00016 -0.00074 -0.00091 1.88155 A21 1.88268 0.00009 -0.00018 0.00053 0.00035 1.88302 A22 1.88180 0.00015 -0.00003 0.00082 0.00079 1.88258 A23 1.88181 0.00013 -0.00001 0.00141 0.00140 1.88321 A24 1.84195 -0.00018 -0.00061 -0.00413 -0.00474 1.83721 A25 2.04480 -0.00038 -0.00128 -0.00573 -0.00700 2.03780 A26 1.88344 -0.00009 0.00061 0.00046 0.00108 1.88452 A27 1.89857 -0.00017 0.00107 0.00047 0.00154 1.90011 A28 1.89346 0.00044 0.00021 0.00497 0.00518 1.89864 A29 1.88818 0.00044 -0.00007 0.00352 0.00346 1.89164 A30 1.84552 -0.00024 -0.00049 -0.00365 -0.00415 1.84137 A31 2.11012 -0.00147 0.00073 -0.00358 -0.00286 2.10726 A32 2.02535 0.00001 -0.00117 -0.00401 -0.00518 2.02016 A33 2.14760 0.00146 0.00043 0.00752 0.00793 2.15553 A34 2.18638 -0.00082 0.00060 -0.00212 -0.00152 2.18486 A35 2.11509 -0.00049 0.00199 0.00161 0.00360 2.11870 A36 1.98167 0.00131 -0.00259 0.00052 -0.00207 1.97961 A37 2.03948 0.00005 -0.00124 -0.00299 -0.00423 2.03525 A38 1.88970 -0.00006 0.00069 0.00196 0.00266 1.89235 A39 1.88881 -0.00017 0.00058 -0.00038 0.00019 1.88900 A40 1.89801 0.00014 0.00046 0.00314 0.00361 1.90162 A41 1.89704 0.00013 0.00020 0.00152 0.00172 1.89876 A42 1.84079 -0.00011 -0.00065 -0.00341 -0.00406 1.83672 A43 2.06842 -0.00010 0.00068 0.00196 0.00263 2.07105 A44 1.88573 0.00011 0.00011 0.00133 0.00144 1.88717 A45 1.88555 0.00012 0.00001 0.00102 0.00103 1.88658 A46 1.88475 0.00002 -0.00009 -0.00022 -0.00032 1.88443 A47 1.88458 0.00000 -0.00023 -0.00054 -0.00078 1.88381 A48 1.84243 -0.00017 -0.00063 -0.00435 -0.00498 1.83744 A49 2.07963 -0.00022 0.00082 0.00135 0.00217 2.08180 A50 1.88247 0.00001 -0.00016 -0.00075 -0.00091 1.88156 A51 1.88267 0.00009 -0.00018 0.00054 0.00035 1.88302 A52 1.88180 0.00015 -0.00003 0.00081 0.00078 1.88259 A53 1.88181 0.00013 -0.00001 0.00141 0.00140 1.88320 A54 1.84195 -0.00018 -0.00061 -0.00413 -0.00474 1.83721 A55 2.04480 -0.00038 -0.00128 -0.00573 -0.00700 2.03780 A56 1.88345 -0.00009 0.00061 0.00046 0.00108 1.88452 A57 1.89857 -0.00017 0.00107 0.00047 0.00154 1.90011 A58 1.89346 0.00044 0.00021 0.00497 0.00518 1.89865 A59 1.88818 0.00044 -0.00007 0.00352 0.00345 1.89164 A60 1.84552 -0.00024 -0.00049 -0.00365 -0.00415 1.84137 D1 -0.00630 0.00008 0.00024 0.00345 0.00370 -0.00260 D2 3.12550 0.00011 0.00044 0.00574 0.00620 3.13170 D3 3.11825 0.00007 -0.00164 -0.00152 -0.00318 3.11508 D4 -0.03314 0.00009 -0.00144 0.00078 -0.00067 -0.03381 D5 0.01143 0.00000 -0.00004 0.00020 0.00016 0.01159 D6 2.15312 0.00024 -0.00017 0.00311 0.00293 2.15605 D7 -2.13567 -0.00017 0.00010 -0.00069 -0.00059 -2.13625 D8 -3.11388 0.00003 0.00176 0.00495 0.00671 -3.10718 D9 -0.97220 0.00026 0.00162 0.00786 0.00948 -0.96272 D10 1.02220 -0.00015 0.00190 0.00405 0.00596 1.02816 D11 -0.84562 -0.00084 -0.00709 -0.08498 -0.09211 -0.93772 D12 2.28006 -0.00083 -0.00884 -0.08950 -0.09835 2.18172 D13 2.28007 -0.00084 -0.00884 -0.08951 -0.09835 2.18173 D14 -0.87743 -0.00083 -0.01060 -0.09403 -0.10459 -0.98202 D15 -0.00156 -0.00010 -0.00024 -0.00439 -0.00463 -0.00619 D16 2.14748 0.00007 0.00004 -0.00075 -0.00071 2.14677 D17 -2.14859 -0.00017 -0.00009 -0.00393 -0.00402 -2.15261 D18 -3.13401 -0.00012 -0.00045 -0.00654 -0.00698 -3.14099 D19 -0.98497 0.00005 -0.00017 -0.00290 -0.00307 -0.98804 D20 1.00215 -0.00019 -0.00030 -0.00608 -0.00638 0.99577 D21 0.00356 0.00005 0.00004 0.00168 0.00173 0.00529 D22 2.15263 0.00010 0.00052 0.00399 0.00452 2.15714 D23 -2.14516 0.00001 -0.00016 0.00010 -0.00006 -2.14521 D24 -2.14120 -0.00003 -0.00035 -0.00133 -0.00168 -2.14288 D25 0.00787 0.00003 0.00012 0.00098 0.00111 0.00897 D26 1.99327 -0.00006 -0.00055 -0.00291 -0.00346 1.98980 D27 2.14633 -0.00004 0.00007 0.00024 0.00031 2.14665 D28 -1.98778 0.00001 0.00055 0.00255 0.00310 -1.98468 D29 -0.00238 -0.00007 -0.00013 -0.00134 -0.00147 -0.00385 D30 0.00178 0.00002 0.00014 0.00155 0.00169 0.00347 D31 2.15237 0.00008 0.00058 0.00303 0.00361 2.15597 D32 -2.14902 -0.00008 -0.00031 -0.00186 -0.00216 -2.15119 D33 -2.14779 -0.00007 -0.00043 -0.00153 -0.00196 -2.14975 D34 0.00280 -0.00002 0.00000 -0.00005 -0.00005 0.00275 D35 1.98460 -0.00017 -0.00088 -0.00494 -0.00582 1.97878 D36 2.15097 0.00011 0.00047 0.00391 0.00437 2.15534 D37 -1.98163 0.00017 0.00090 0.00539 0.00629 -1.97534 D38 0.00017 0.00001 0.00002 0.00050 0.00052 0.00069 D39 -0.00886 -0.00004 -0.00015 -0.00254 -0.00269 -0.01156 D40 -2.14539 0.00000 -0.00021 -0.00310 -0.00331 -2.14870 D41 2.14354 -0.00017 0.00029 -0.00318 -0.00289 2.14065 D42 -2.15978 -0.00003 -0.00052 -0.00326 -0.00378 -2.16356 D43 1.98688 0.00001 -0.00058 -0.00382 -0.00439 1.98249 D44 -0.00737 -0.00016 -0.00008 -0.00389 -0.00398 -0.01135 D45 2.14236 0.00004 0.00021 0.00043 0.00065 2.14301 D46 0.00584 0.00008 0.00015 -0.00012 0.00003 0.00587 D47 -1.98842 -0.00009 0.00065 -0.00020 0.00045 -1.98797 D48 3.11823 0.00007 -0.00164 -0.00152 -0.00318 3.11505 D49 -0.03315 0.00009 -0.00143 0.00080 -0.00065 -0.03380 D50 -0.00630 0.00008 0.00024 0.00344 0.00369 -0.00261 D51 3.12550 0.00011 0.00045 0.00576 0.00623 3.13172 D52 -3.11393 0.00003 0.00176 0.00495 0.00671 -3.10721 D53 -0.97224 0.00026 0.00163 0.00786 0.00949 -0.96275 D54 1.02216 -0.00015 0.00190 0.00406 0.00596 1.02813 D55 0.01138 0.00000 -0.00004 0.00021 0.00017 0.01154 D56 2.15307 0.00024 -0.00017 0.00312 0.00294 2.15600 D57 -2.13572 -0.00017 0.00010 -0.00068 -0.00058 -2.13630 D58 -0.00152 -0.00010 -0.00024 -0.00438 -0.00462 -0.00615 D59 2.14752 0.00007 0.00004 -0.00075 -0.00071 2.14681 D60 -2.14855 -0.00017 -0.00009 -0.00393 -0.00402 -2.15257 D61 -3.13398 -0.00012 -0.00046 -0.00656 -0.00701 -3.14099 D62 -0.98494 0.00005 -0.00018 -0.00292 -0.00310 -0.98804 D63 1.00218 -0.00019 -0.00031 -0.00610 -0.00641 0.99578 D64 0.00355 0.00005 0.00004 0.00169 0.00173 0.00528 D65 2.15263 0.00010 0.00051 0.00399 0.00451 2.15714 D66 -2.14515 0.00001 -0.00016 0.00010 -0.00007 -2.14522 D67 -2.14121 -0.00003 -0.00035 -0.00133 -0.00168 -2.14289 D68 0.00787 0.00003 0.00012 0.00097 0.00109 0.00897 D69 1.99327 -0.00006 -0.00055 -0.00292 -0.00348 1.98980 D70 2.14633 -0.00004 0.00007 0.00024 0.00031 2.14664 D71 -1.98777 0.00001 0.00055 0.00254 0.00308 -1.98469 D72 -0.00238 -0.00007 -0.00013 -0.00135 -0.00149 -0.00386 D73 0.00173 0.00002 0.00014 0.00154 0.00169 0.00342 D74 2.15234 0.00008 0.00058 0.00301 0.00359 2.15593 D75 -2.14905 -0.00008 -0.00031 -0.00187 -0.00218 -2.15123 D76 -2.14785 -0.00007 -0.00043 -0.00153 -0.00196 -2.14980 D77 0.00276 -0.00002 0.00000 -0.00005 -0.00005 0.00271 D78 1.98455 -0.00017 -0.00088 -0.00494 -0.00582 1.97873 D79 2.15091 0.00011 0.00046 0.00391 0.00438 2.15529 D80 -1.98167 0.00017 0.00090 0.00538 0.00628 -1.97539 D81 0.00013 0.00001 0.00002 0.00049 0.00051 0.00064 D82 -0.00879 -0.00004 -0.00015 -0.00254 -0.00269 -0.01148 D83 -2.14532 0.00000 -0.00021 -0.00310 -0.00330 -2.14862 D84 2.14362 -0.00017 0.00029 -0.00317 -0.00289 2.14073 D85 -2.15972 -0.00003 -0.00052 -0.00325 -0.00376 -2.16348 D86 1.98694 0.00001 -0.00058 -0.00380 -0.00438 1.98256 D87 -0.00731 -0.00016 -0.00008 -0.00388 -0.00396 -0.01128 D88 2.14242 0.00004 0.00021 0.00045 0.00066 2.14308 D89 0.00589 0.00008 0.00015 -0.00011 0.00005 0.00594 D90 -1.98836 -0.00009 0.00065 -0.00019 0.00046 -1.98790 Item Value Threshold Converged? Maximum Force 0.003433 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.201383 0.001800 NO RMS Displacement 0.062493 0.001200 NO Predicted change in Energy=-2.437565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805244 0.192734 0.007318 2 6 0 -0.477027 0.187576 0.156118 3 6 0 0.390071 1.400467 0.175299 4 6 0 -0.315163 2.752642 0.001232 5 6 0 -1.841643 2.770775 -0.171255 6 6 0 -2.614479 1.443913 -0.160062 7 6 0 -2.572199 -1.084054 -0.030806 8 6 0 -2.243157 -2.053174 -0.890380 9 6 0 -2.919549 -3.378178 -0.991321 10 6 0 -4.078280 -3.634557 -0.017850 11 6 0 -4.465021 -2.527936 0.975147 12 6 0 -3.689007 -1.202941 0.962638 13 1 0 0.077350 -0.744452 0.284688 14 1 0 0.959995 1.410374 1.131338 15 1 0 -0.061878 3.388647 0.873508 16 1 0 -2.265121 3.417892 0.623773 17 1 0 -3.190157 1.356367 -1.108850 18 1 0 -1.428285 -1.926106 -1.606185 19 1 0 -3.287995 -3.506551 -2.033765 20 1 0 -4.978432 -3.890291 -0.612699 21 1 0 -5.538548 -2.294955 0.822113 22 1 0 -3.266679 -1.025273 1.977203 23 1 0 1.158690 1.291686 -0.622319 24 1 0 0.133439 3.264852 -0.873905 25 1 0 -2.070743 3.290727 -1.123900 26 1 0 -3.377586 1.489350 0.647497 27 1 0 -4.411508 -0.374982 0.792275 28 1 0 -4.400992 -2.950875 1.998570 29 1 0 -3.843265 -4.548642 0.564117 30 1 0 -2.152210 -4.172343 -0.852413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336536 0.000000 3 C 2.511224 1.491084 0.000000 4 C 2.962012 2.574831 1.534937 0.000000 5 C 2.584475 2.939774 2.641664 1.536302 0.000000 6 C 1.499443 2.499411 3.023520 2.650593 1.535566 7 C 1.489919 2.457993 3.871740 4.451458 3.925958 8 C 2.457993 3.038969 4.471823 5.254332 4.893755 9 C 3.871739 4.471816 5.928747 6.734608 6.296349 10 C 4.451458 5.254330 6.734607 7.413348 6.786336 11 C 3.925958 4.893762 6.296350 6.786335 6.022681 12 C 2.531622 3.591773 4.902705 5.287133 4.526466 13 H 2.121181 1.092035 2.170354 3.530450 4.030787 14 H 3.223758 2.123987 1.113069 2.169066 3.375887 15 H 3.742122 3.306638 2.155137 1.108838 2.154265 16 H 3.315592 3.721682 3.364695 2.152313 1.109126 17 H 2.125526 3.213611 3.803816 3.383410 2.167516 18 H 2.689790 2.911745 4.188818 5.070850 4.928548 19 H 4.477642 5.132612 6.518202 7.221942 6.705647 20 H 5.208131 6.122314 7.578515 8.139506 7.375915 21 H 4.559610 5.676751 7.015913 7.309982 6.349449 22 H 2.738572 3.545350 4.743721 5.185417 4.588745 23 H 3.223204 2.121460 1.113016 2.166899 3.375376 24 H 3.738042 3.302006 2.154674 1.108813 2.153782 25 H 3.308732 3.715901 3.364016 2.153491 1.109221 26 H 2.136189 3.217034 3.798171 3.375204 2.161371 27 H 2.780480 4.025085 5.156359 5.214195 4.174732 28 H 4.537099 5.351823 6.724045 7.294757 6.632925 29 H 5.190779 5.824927 7.311922 8.128536 7.623721 30 H 4.462445 4.778313 6.210926 7.215184 6.983361 6 7 8 9 10 6 C 0.000000 7 C 2.531623 0.000000 8 C 3.591777 1.336536 0.000000 9 C 4.902716 2.511224 1.491084 0.000000 10 C 5.287135 2.962011 2.574831 1.534937 0.000000 11 C 4.526454 2.584475 2.939774 2.641664 1.536302 12 C 3.069349 1.499442 2.499411 3.023520 2.650593 13 H 3.497526 2.689791 2.911750 4.188808 5.070847 14 H 3.800750 4.477627 5.132610 6.518188 7.221923 15 H 3.371354 5.208124 6.122312 7.578509 8.139496 16 H 2.152449 4.559636 5.676768 7.015936 7.310010 17 H 1.113225 2.738559 3.545351 4.743729 5.185399 18 H 3.854265 2.121181 1.092035 2.170355 3.530451 19 H 5.335868 3.223771 2.123987 1.113069 2.169066 20 H 5.852084 3.742128 3.306635 2.155136 1.108837 21 H 4.847059 3.315566 3.721652 3.364680 2.152314 22 H 3.330187 2.125526 3.213597 3.803787 3.383385 23 H 3.804427 4.462461 4.778337 6.210944 7.215200 24 H 3.372898 5.190788 5.824936 7.311934 8.128545 25 H 2.152987 4.537072 5.351779 6.724012 7.294731 26 H 1.112001 2.780495 4.025105 5.156389 5.214219 27 H 2.728486 2.136189 3.217049 3.798202 3.375229 28 H 5.212052 3.308757 3.715932 3.364032 2.153490 29 H 6.159956 3.738035 3.302009 2.154674 1.108814 30 H 5.677621 3.223191 2.121460 1.113016 2.166899 11 12 13 14 15 11 C 0.000000 12 C 1.535566 0.000000 13 H 4.928558 3.854254 0.000000 14 H 6.705630 5.335831 2.477731 0.000000 15 H 7.375904 5.852068 4.177152 2.241487 0.000000 16 H 6.349479 4.847100 4.788241 3.832639 2.217544 17 H 4.588696 3.330162 4.126983 4.716473 4.224457 18 H 4.030787 3.497526 2.690472 4.932546 6.021840 19 H 3.375890 3.800771 4.932541 7.227686 8.148855 20 H 2.154265 3.371373 6.021838 8.148842 8.908662 21 H 1.109125 2.152450 5.850743 7.487065 7.893028 22 H 2.167518 1.113225 3.758457 4.951023 5.565212 23 H 6.983376 5.677625 2.477461 1.768864 2.850357 24 H 7.623727 6.159965 4.173728 2.853644 1.762648 25 H 6.632903 5.212051 4.783418 4.219858 2.834567 26 H 4.174740 2.728503 4.130143 4.365197 3.827836 27 H 2.161369 1.112002 4.532549 5.670582 5.752459 28 H 1.109222 2.152986 5.278375 6.965111 7.764227 29 H 2.153782 3.372881 5.470024 7.674823 8.797452 30 H 3.375374 3.804406 4.244334 6.692370 8.032240 16 17 18 19 20 16 H 0.000000 17 H 2.847377 0.000000 18 H 5.850754 3.758480 0.000000 19 H 7.487101 4.951062 2.477731 0.000000 20 H 7.893063 5.565206 4.177150 2.241487 0.000000 21 H 6.587206 4.751391 4.788209 3.832623 2.217547 22 H 4.751484 3.898948 4.126968 4.716467 4.224455 23 H 4.218528 4.376456 4.244363 6.692404 8.032263 24 H 2.831881 3.839766 5.470034 7.674854 8.797473 25 H 1.763041 2.234963 5.278323 6.965095 7.764213 26 H 2.226525 1.771319 4.532571 5.670645 5.752507 27 H 4.361337 2.846673 4.130159 4.365262 3.827892 28 H 6.856617 5.447432 4.783451 4.219866 2.834549 29 H 8.121560 6.172074 4.173731 2.853641 1.762648 30 H 7.733275 5.631140 2.477463 1.768864 2.850359 21 22 23 24 25 21 H 0.000000 22 H 2.847405 0.000000 23 H 7.733264 5.631137 0.000000 24 H 8.121537 6.172098 2.237816 0.000000 25 H 6.856565 5.447473 3.831056 2.218465 0.000000 26 H 4.361331 2.846708 4.714796 4.218337 2.844406 27 H 2.226523 1.771318 5.983809 6.056491 4.752718 28 H 1.763041 2.234965 7.468498 8.212639 7.357818 29 H 2.831899 3.839712 7.780528 8.884411 8.212608 30 H 4.218520 4.376393 6.393013 7.780523 7.468451 26 27 28 29 30 26 H 0.000000 27 H 2.136747 0.000000 28 H 4.752721 2.844377 0.000000 29 H 6.056496 4.218340 2.218462 0.000000 30 H 5.983815 4.714804 3.831072 2.237817 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.744618 0.065181 -0.022570 2 6 0 1.411679 1.089991 -0.562126 3 6 0 2.896513 1.207907 -0.630656 4 6 0 3.706612 0.055285 -0.021369 5 6 0 2.950511 -1.127790 0.602223 6 6 0 1.414967 -1.125846 0.594209 7 6 0 -0.744618 0.065180 0.022575 8 6 0 -1.411680 1.089984 0.562142 9 6 0 -2.896514 1.207913 0.630646 10 6 0 -3.706612 0.055285 0.021366 11 6 0 -2.950510 -1.127803 -0.602200 12 6 0 -1.414966 -1.125833 -0.594230 13 1 0 0.887807 1.936697 -1.010665 14 1 0 3.190669 1.332489 -1.696898 15 1 0 4.380889 -0.344726 -0.805501 16 1 0 3.292224 -2.053506 0.095820 17 1 0 1.050908 -1.220689 1.641937 18 1 0 -0.887809 1.936692 1.010678 19 1 0 -3.190687 1.332517 1.696881 20 1 0 -4.380900 -0.344710 0.805496 21 1 0 -3.292195 -2.053505 -0.095757 22 1 0 -1.050933 -1.220633 -1.641971 23 1 0 3.193775 2.157698 -0.132322 24 1 0 4.377863 0.478013 0.753351 25 1 0 3.285817 -1.229835 1.654615 26 1 0 1.065825 -2.044515 0.073927 27 1 0 -1.065797 -2.044518 -0.073992 28 1 0 -3.285842 -1.229889 -1.654580 29 1 0 -4.377853 0.478006 -0.753368 30 1 0 -3.193760 2.157696 0.132288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2512237 0.4710045 0.4260666 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 399.8018286664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.376891086381E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0001 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 -0.002596387 0.000403658 -0.001252020 2 6 0.003521954 -0.000930671 0.001243905 3 6 -0.000245486 0.000801739 0.000150884 4 6 0.000258107 0.000088452 0.000071835 5 6 -0.000297035 0.000249137 -0.000152240 6 6 0.000137009 -0.000037179 -0.000564877 7 6 -0.000406462 0.001361829 0.002539619 8 6 0.001102733 -0.001788087 -0.003224784 9 6 -0.000777131 -0.000200564 0.000286634 10 6 -0.000028254 -0.000223564 -0.000169502 11 6 -0.000197034 0.000041308 0.000364863 12 6 0.000386990 -0.000270988 0.000339623 13 1 -0.000981891 -0.000534544 -0.000303396 14 1 -0.000464619 -0.000076038 -0.000348583 15 1 0.000103988 0.000078154 0.000104272 16 1 -0.000168422 0.000175853 0.000046853 17 1 0.000121290 -0.000100066 0.000463435 18 1 0.000278251 0.000948179 0.000603974 19 1 0.000111039 0.000283862 0.000500283 20 1 -0.000086948 -0.000088490 -0.000111878 21 1 -0.000213566 0.000048705 0.000116449 22 1 -0.000145453 0.000114215 -0.000452995 23 1 -0.000283695 -0.000159980 0.000229311 24 1 0.000149571 0.000124214 -0.000116749 25 1 -0.000047059 0.000045237 -0.000124027 26 1 0.000244052 -0.000513848 -0.000198392 27 1 0.000581319 0.000028685 -0.000155399 28 1 0.000019938 -0.000029303 0.000135199 29 1 0.000015988 -0.000221245 0.000045486 30 1 -0.000092786 0.000381340 -0.000067783 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521954 RMS 0.000777600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001712396 RMS 0.000363403 Search for a local minimum. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -3.52D-04 DEPred=-2.44D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 1.0907D+00 6.0682D-01 Trust test= 1.44D+00 RLast= 2.02D-01 DXMaxT set to 6.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00319 0.01885 0.01993 0.02081 0.02109 Eigenvalues --- 0.02124 0.02124 0.02160 0.02162 0.02163 Eigenvalues --- 0.02168 0.03823 0.03828 0.03917 0.03918 Eigenvalues --- 0.04582 0.04582 0.04992 0.04997 0.06048 Eigenvalues --- 0.06048 0.06216 0.06255 0.06660 0.06677 Eigenvalues --- 0.06779 0.06788 0.09560 0.09575 0.10127 Eigenvalues --- 0.10146 0.10220 0.10243 0.10637 0.10666 Eigenvalues --- 0.10673 0.10727 0.11255 0.11267 0.12807 Eigenvalues --- 0.12825 0.13355 0.13360 0.16000 0.17327 Eigenvalues --- 0.21642 0.21992 0.22006 0.22024 0.23554 Eigenvalues --- 0.24177 0.24993 0.25747 0.33640 0.34049 Eigenvalues --- 0.37093 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37267 Eigenvalues --- 0.37697 0.38213 0.42117 0.42620 0.42627 Eigenvalues --- 0.45418 0.45529 0.45976 0.46290 0.46514 Eigenvalues --- 0.46564 0.46747 0.51994 0.73731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.93717845D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.93803 -0.93803 Iteration 1 RMS(Cart)= 0.12436262 RMS(Int)= 0.00398613 Iteration 2 RMS(Cart)= 0.00660247 RMS(Int)= 0.00001267 Iteration 3 RMS(Cart)= 0.00001764 RMS(Int)= 0.00001067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52569 0.00166 -0.00719 0.00540 -0.00179 2.52389 R2 2.83354 -0.00049 -0.00182 -0.00102 -0.00284 2.83070 R3 2.81554 -0.00063 -0.00355 0.00322 -0.00033 2.81521 R4 2.81774 0.00025 0.00238 0.00115 0.00354 2.82128 R5 2.06365 -0.00008 0.00174 -0.00040 0.00135 2.06499 R6 2.90061 0.00038 -0.00179 0.00021 -0.00158 2.89903 R7 2.10339 -0.00054 -0.00082 -0.00144 -0.00226 2.10113 R8 2.10329 -0.00034 -0.00069 -0.00060 -0.00129 2.10201 R9 2.90319 0.00050 -0.00252 0.00088 -0.00165 2.90154 R10 2.09540 0.00015 0.00076 0.00073 0.00149 2.09689 R11 2.09535 0.00021 0.00087 0.00095 0.00182 2.09717 R12 2.90180 0.00027 -0.00155 -0.00021 -0.00176 2.90004 R13 2.09595 0.00020 0.00085 0.00094 0.00180 2.09774 R14 2.09612 0.00014 0.00086 0.00064 0.00150 2.09763 R15 2.10369 -0.00045 -0.00051 -0.00096 -0.00147 2.10222 R16 2.10138 -0.00033 -0.00113 -0.00056 -0.00169 2.09969 R17 2.52569 0.00166 -0.00719 0.00540 -0.00179 2.52389 R18 2.83354 -0.00049 -0.00182 -0.00102 -0.00284 2.83070 R19 2.81774 0.00025 0.00238 0.00115 0.00354 2.82128 R20 2.06365 -0.00008 0.00174 -0.00040 0.00135 2.06499 R21 2.90061 0.00038 -0.00179 0.00021 -0.00158 2.89903 R22 2.10339 -0.00054 -0.00082 -0.00144 -0.00226 2.10113 R23 2.10329 -0.00034 -0.00069 -0.00060 -0.00129 2.10201 R24 2.90319 0.00050 -0.00252 0.00088 -0.00165 2.90154 R25 2.09540 0.00015 0.00076 0.00073 0.00149 2.09689 R26 2.09536 0.00021 0.00087 0.00095 0.00182 2.09717 R27 2.90180 0.00027 -0.00155 -0.00021 -0.00176 2.90004 R28 2.09594 0.00020 0.00085 0.00094 0.00180 2.09774 R29 2.09613 0.00014 0.00086 0.00064 0.00150 2.09763 R30 2.10369 -0.00045 -0.00051 -0.00096 -0.00147 2.10222 R31 2.10138 -0.00033 -0.00113 -0.00056 -0.00169 2.09969 A1 2.15553 0.00040 0.00744 0.00396 0.01139 2.16692 A2 2.10726 -0.00035 -0.00269 0.00201 -0.00068 2.10658 A3 2.02016 -0.00004 -0.00486 -0.00576 -0.01063 2.00953 A4 2.18486 -0.00109 -0.00143 -0.00507 -0.00650 2.17836 A5 2.11870 -0.00063 0.00338 -0.00166 0.00172 2.12042 A6 1.97961 0.00171 -0.00194 0.00673 0.00479 1.98440 A7 2.03525 0.00064 -0.00397 0.00110 -0.00288 2.03237 A8 1.89235 -0.00028 0.00249 -0.00072 0.00178 1.89414 A9 1.88900 -0.00034 0.00018 -0.00155 -0.00137 1.88763 A10 1.90162 -0.00014 0.00339 0.00023 0.00362 1.90523 A11 1.89876 -0.00006 0.00161 0.00111 0.00273 1.90149 A12 1.83672 0.00014 -0.00381 -0.00032 -0.00414 1.83258 A13 2.07105 -0.00002 0.00247 0.00165 0.00409 2.07514 A14 1.88717 -0.00003 0.00135 -0.00065 0.00071 1.88788 A15 1.88658 -0.00002 0.00096 -0.00030 0.00065 1.88723 A16 1.88443 0.00003 -0.00029 -0.00003 -0.00035 1.88408 A17 1.88381 0.00007 -0.00073 0.00108 0.00035 1.88416 A18 1.83744 -0.00003 -0.00467 -0.00223 -0.00691 1.83054 A19 2.08180 -0.00033 0.00204 -0.00081 0.00120 2.08301 A20 1.88155 0.00010 -0.00085 0.00058 -0.00026 1.88129 A21 1.88302 0.00017 0.00033 0.00165 0.00196 1.88499 A22 1.88258 0.00009 0.00074 -0.00009 0.00065 1.88323 A23 1.88321 0.00007 0.00131 0.00050 0.00182 1.88502 A24 1.83721 -0.00008 -0.00445 -0.00208 -0.00653 1.83068 A25 2.03780 0.00039 -0.00657 -0.00088 -0.00743 2.03037 A26 1.88452 -0.00022 0.00101 -0.00023 0.00081 1.88533 A27 1.90011 -0.00046 0.00144 -0.00266 -0.00121 1.89890 A28 1.89864 0.00004 0.00486 0.00220 0.00705 1.90570 A29 1.89164 0.00023 0.00324 0.00392 0.00715 1.89879 A30 1.84137 -0.00002 -0.00389 -0.00260 -0.00652 1.83485 A31 2.10726 -0.00035 -0.00268 0.00201 -0.00068 2.10658 A32 2.02016 -0.00004 -0.00486 -0.00576 -0.01063 2.00953 A33 2.15553 0.00040 0.00744 0.00396 0.01139 2.16693 A34 2.18486 -0.00109 -0.00143 -0.00507 -0.00651 2.17836 A35 2.11870 -0.00063 0.00338 -0.00166 0.00173 2.12042 A36 1.97961 0.00171 -0.00194 0.00673 0.00479 1.98440 A37 2.03525 0.00064 -0.00397 0.00110 -0.00288 2.03237 A38 1.89235 -0.00028 0.00249 -0.00072 0.00179 1.89415 A39 1.88900 -0.00034 0.00018 -0.00155 -0.00138 1.88762 A40 1.90162 -0.00014 0.00338 0.00023 0.00361 1.90523 A41 1.89876 -0.00006 0.00161 0.00112 0.00274 1.90150 A42 1.83672 0.00014 -0.00381 -0.00032 -0.00414 1.83258 A43 2.07105 -0.00002 0.00247 0.00165 0.00409 2.07514 A44 1.88717 -0.00003 0.00135 -0.00065 0.00071 1.88788 A45 1.88658 -0.00002 0.00097 -0.00030 0.00065 1.88723 A46 1.88443 0.00003 -0.00030 -0.00004 -0.00036 1.88407 A47 1.88381 0.00007 -0.00073 0.00108 0.00036 1.88417 A48 1.83744 -0.00003 -0.00467 -0.00223 -0.00691 1.83054 A49 2.08180 -0.00033 0.00204 -0.00081 0.00120 2.08301 A50 1.88156 0.00010 -0.00085 0.00058 -0.00027 1.88129 A51 1.88302 0.00017 0.00033 0.00165 0.00197 1.88499 A52 1.88259 0.00009 0.00073 -0.00009 0.00064 1.88323 A53 1.88320 0.00007 0.00131 0.00051 0.00182 1.88503 A54 1.83721 -0.00008 -0.00445 -0.00208 -0.00653 1.83068 A55 2.03780 0.00039 -0.00657 -0.00088 -0.00743 2.03037 A56 1.88452 -0.00022 0.00101 -0.00024 0.00080 1.88533 A57 1.90011 -0.00046 0.00144 -0.00266 -0.00120 1.89891 A58 1.89865 0.00004 0.00486 0.00220 0.00706 1.90571 A59 1.89164 0.00023 0.00324 0.00392 0.00715 1.89879 A60 1.84137 -0.00002 -0.00389 -0.00260 -0.00652 1.83485 D1 -0.00260 0.00001 0.00347 0.00027 0.00373 0.00114 D2 3.13170 0.00002 0.00582 0.00107 0.00689 3.13859 D3 3.11508 0.00015 -0.00298 0.01103 0.00806 3.12314 D4 -0.03381 0.00017 -0.00063 0.01183 0.01122 -0.02260 D5 0.01159 0.00004 0.00015 0.00405 0.00420 0.01579 D6 2.15605 0.00019 0.00275 0.00615 0.00891 2.16495 D7 -2.13625 -0.00018 -0.00055 0.00163 0.00107 -2.13518 D8 -3.10718 -0.00009 0.00629 -0.00632 -0.00002 -3.10720 D9 -0.96272 0.00006 0.00889 -0.00421 0.00469 -0.95803 D10 1.02816 -0.00032 0.00559 -0.00873 -0.00314 1.02502 D11 -0.93772 -0.00081 -0.08640 -0.11686 -0.20326 -1.14099 D12 2.18172 -0.00067 -0.09225 -0.10677 -0.19903 1.98269 D13 2.18173 -0.00067 -0.09225 -0.10677 -0.19903 1.98270 D14 -0.98202 -0.00053 -0.09811 -0.09669 -0.19479 -1.17681 D15 -0.00619 -0.00005 -0.00434 -0.00374 -0.00807 -0.01425 D16 2.14677 0.00000 -0.00067 -0.00323 -0.00388 2.14288 D17 -2.15261 -0.00015 -0.00377 -0.00476 -0.00852 -2.16113 D18 -3.14099 -0.00006 -0.00655 -0.00446 -0.01100 3.13119 D19 -0.98804 0.00000 -0.00288 -0.00394 -0.00681 -0.99485 D20 0.99577 -0.00015 -0.00598 -0.00547 -0.01145 0.98432 D21 0.00529 0.00004 0.00162 0.00270 0.00434 0.00963 D22 2.15714 0.00004 0.00424 0.00333 0.00758 2.16472 D23 -2.14521 -0.00002 -0.00005 0.00026 0.00022 -2.14500 D24 -2.14288 0.00006 -0.00157 0.00267 0.00111 -2.14178 D25 0.00897 0.00006 0.00104 0.00330 0.00434 0.01332 D26 1.98980 0.00000 -0.00325 0.00023 -0.00302 1.98679 D27 2.14665 0.00000 0.00029 0.00233 0.00264 2.14928 D28 -1.98468 0.00000 0.00291 0.00296 0.00587 -1.97881 D29 -0.00385 -0.00006 -0.00138 -0.00011 -0.00149 -0.00534 D30 0.00347 0.00000 0.00159 0.00139 0.00300 0.00647 D31 2.15597 -0.00003 0.00338 0.00118 0.00456 2.16053 D32 -2.15119 0.00001 -0.00203 -0.00014 -0.00217 -2.15336 D33 -2.14975 0.00003 -0.00184 0.00107 -0.00075 -2.15050 D34 0.00275 -0.00001 -0.00004 0.00085 0.00081 0.00357 D35 1.97878 0.00003 -0.00546 -0.00047 -0.00592 1.97286 D36 2.15534 0.00002 0.00410 0.00314 0.00726 2.16260 D37 -1.97534 -0.00002 0.00590 0.00293 0.00882 -1.96652 D38 0.00069 0.00002 0.00049 0.00161 0.00209 0.00278 D39 -0.01156 -0.00004 -0.00253 -0.00465 -0.00718 -0.01874 D40 -2.14870 -0.00006 -0.00310 -0.00550 -0.00859 -2.15728 D41 2.14065 -0.00017 -0.00272 -0.00563 -0.00836 2.13228 D42 -2.16356 -0.00001 -0.00354 -0.00477 -0.00830 -2.17186 D43 1.98249 -0.00003 -0.00412 -0.00561 -0.00971 1.97278 D44 -0.01135 -0.00014 -0.00373 -0.00574 -0.00949 -0.02084 D45 2.14301 0.00000 0.00061 -0.00256 -0.00194 2.14107 D46 0.00587 -0.00002 0.00003 -0.00340 -0.00335 0.00252 D47 -1.98797 -0.00013 0.00042 -0.00354 -0.00313 -1.99109 D48 3.11505 0.00015 -0.00299 0.01104 0.00806 3.12311 D49 -0.03380 0.00017 -0.00061 0.01183 0.01124 -0.02256 D50 -0.00261 0.00001 0.00346 0.00027 0.00373 0.00112 D51 3.13172 0.00002 0.00584 0.00106 0.00691 3.13863 D52 -3.10721 -0.00009 0.00629 -0.00632 -0.00002 -3.10723 D53 -0.96275 0.00006 0.00890 -0.00422 0.00469 -0.95806 D54 1.02813 -0.00032 0.00559 -0.00874 -0.00314 1.02499 D55 0.01154 0.00004 0.00016 0.00404 0.00419 0.01574 D56 2.15600 0.00019 0.00276 0.00615 0.00891 2.16491 D57 -2.13630 -0.00018 -0.00055 0.00163 0.00107 -2.13523 D58 -0.00615 -0.00005 -0.00434 -0.00375 -0.00807 -0.01421 D59 2.14681 0.00000 -0.00066 -0.00323 -0.00388 2.14293 D60 -2.15257 -0.00015 -0.00377 -0.00476 -0.00852 -2.16109 D61 -3.14099 -0.00006 -0.00658 -0.00446 -0.01102 3.13118 D62 -0.98804 0.00000 -0.00291 -0.00394 -0.00684 -0.99487 D63 0.99578 -0.00015 -0.00601 -0.00547 -0.01147 0.98430 D64 0.00528 0.00004 0.00163 0.00270 0.00435 0.00963 D65 2.15714 0.00004 0.00423 0.00333 0.00757 2.16471 D66 -2.14522 -0.00002 -0.00006 0.00026 0.00021 -2.14501 D67 -2.14289 0.00006 -0.00158 0.00267 0.00111 -2.14178 D68 0.00897 0.00006 0.00103 0.00329 0.00433 0.01330 D69 1.98980 0.00000 -0.00326 0.00023 -0.00303 1.98676 D70 2.14664 0.00000 0.00029 0.00234 0.00264 2.14927 D71 -1.98469 0.00000 0.00289 0.00296 0.00586 -1.97883 D72 -0.00386 -0.00006 -0.00139 -0.00011 -0.00150 -0.00536 D73 0.00342 0.00000 0.00158 0.00139 0.00298 0.00640 D74 2.15593 -0.00003 0.00337 0.00117 0.00454 2.16046 D75 -2.15123 0.00001 -0.00205 -0.00016 -0.00220 -2.15343 D76 -2.14980 0.00003 -0.00183 0.00107 -0.00075 -2.15055 D77 0.00271 -0.00001 -0.00005 0.00085 0.00080 0.00351 D78 1.97873 0.00003 -0.00546 -0.00047 -0.00593 1.97280 D79 2.15529 0.00002 0.00411 0.00314 0.00726 2.16255 D80 -1.97539 -0.00002 0.00589 0.00292 0.00881 -1.96658 D81 0.00064 0.00002 0.00048 0.00160 0.00208 0.00272 D82 -0.01148 -0.00004 -0.00253 -0.00465 -0.00717 -0.01865 D83 -2.14862 -0.00006 -0.00310 -0.00549 -0.00857 -2.15719 D84 2.14073 -0.00017 -0.00271 -0.00562 -0.00835 2.13237 D85 -2.16348 -0.00001 -0.00353 -0.00476 -0.00828 -2.17177 D86 1.98256 -0.00003 -0.00410 -0.00560 -0.00968 1.97288 D87 -0.01128 -0.00014 -0.00372 -0.00573 -0.00946 -0.02074 D88 2.14308 0.00000 0.00062 -0.00255 -0.00192 2.14116 D89 0.00594 -0.00002 0.00005 -0.00339 -0.00332 0.00262 D90 -1.98790 -0.00013 0.00043 -0.00352 -0.00310 -1.99100 Item Value Threshold Converged? Maximum Force 0.001712 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.423783 0.001800 NO RMS Displacement 0.126132 0.001200 NO Predicted change in Energy=-3.001793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805667 0.192820 0.009421 2 6 0 -0.496694 0.192478 0.274716 3 6 0 0.364632 1.411179 0.317152 4 6 0 -0.325851 2.746768 0.012361 5 6 0 -1.829582 2.750782 -0.297993 6 6 0 -2.603317 1.425520 -0.287290 7 6 0 -2.573575 -1.083084 -0.032140 8 6 0 -2.319486 -2.001642 -0.967811 9 6 0 -3.015158 -3.317729 -1.081261 10 6 0 -4.083287 -3.619455 -0.022241 11 6 0 -4.374868 -2.568032 1.058052 12 6 0 -3.600081 -1.243388 1.046943 13 1 0 0.042199 -0.733845 0.488293 14 1 0 0.845752 1.469082 1.317866 15 1 0 -0.151725 3.429770 0.869368 16 1 0 -2.322236 3.439327 0.419968 17 1 0 -3.100916 1.284681 -1.272228 18 1 0 -1.561424 -1.837779 -1.737608 19 1 0 -3.472876 -3.389424 -2.092010 20 1 0 -5.035355 -3.845125 -0.545606 21 1 0 -5.458303 -2.329981 1.015980 22 1 0 -3.092490 -1.108448 2.027598 23 1 0 1.204290 1.267196 -0.398063 24 1 0 0.200971 3.220917 -0.841596 25 1 0 -1.973511 3.224078 -1.291679 26 1 0 -3.432556 1.501110 0.448377 27 1 0 -4.325785 -0.404824 0.978214 28 1 0 -4.225781 -3.044396 2.049509 29 1 0 -3.806833 -4.565829 0.487221 30 1 0 -2.245110 -4.120035 -1.056387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335587 0.000000 3 C 2.507847 1.492955 0.000000 4 C 2.951696 2.573405 1.534099 0.000000 5 C 2.576479 2.941004 2.643391 1.535429 0.000000 6 C 1.497942 2.504816 3.028907 2.649969 1.534634 7 C 1.489745 2.456553 3.869937 4.440947 3.914426 8 C 2.456554 3.111368 4.528021 5.242396 4.824334 9 C 3.869937 4.528012 5.978387 6.723578 6.232651 10 C 4.440945 5.242391 6.723574 7.392450 6.762777 11 C 3.914425 4.824341 6.232649 6.762773 6.050382 12 C 2.521719 3.505575 4.826828 5.264246 4.571314 13 H 2.121942 1.092747 2.175864 3.532229 4.032919 14 H 3.220388 2.126039 1.111871 2.170133 3.378042 15 H 3.735355 3.309482 2.155522 1.109627 2.153824 16 H 3.312884 3.727698 3.367969 2.152053 1.110077 17 H 2.124254 3.219925 3.814728 3.389521 2.171377 18 H 2.689813 3.050416 4.299704 5.060346 4.816564 19 H 4.475273 5.223894 6.601236 7.210062 6.604623 20 H 5.200379 6.129813 7.585047 8.120579 7.337867 21 H 4.551860 5.615143 6.956379 7.288531 6.380305 22 H 2.724381 3.391631 4.607151 5.155401 4.679420 23 H 3.221827 2.121555 1.112335 2.167698 3.378672 24 H 3.730977 3.302170 2.155140 1.109775 2.153990 25 H 3.302961 3.718223 3.367767 2.154792 1.110016 26 H 2.133324 3.219000 3.800519 3.375409 2.165243 27 H 2.765272 3.938733 5.072956 5.183133 4.221088 28 H 4.527525 5.247222 6.627602 7.273033 6.696016 29 H 5.184371 5.800316 7.290725 8.112755 7.619638 30 H 4.464278 4.840099 6.268309 7.209630 6.925024 6 7 8 9 10 6 C 0.000000 7 C 2.521722 0.000000 8 C 3.505583 1.335587 0.000000 9 C 4.826843 2.507846 1.492955 0.000000 10 C 5.264251 2.951695 2.573405 1.534099 0.000000 11 C 4.571301 2.576479 2.941005 2.643391 1.535429 12 C 3.145916 1.497942 2.504817 3.028907 2.649969 13 H 3.501877 2.689812 3.050427 4.299696 5.060338 14 H 3.804537 4.475250 5.223885 6.601212 7.210029 15 H 3.371228 5.200377 6.129816 7.585047 8.120574 16 H 2.152821 4.551898 5.615166 6.956410 7.288570 17 H 1.112449 2.724375 3.391640 4.607169 5.155393 18 H 3.719957 2.121941 1.092747 2.175865 3.532229 19 H 5.215058 3.220405 2.126045 1.111872 2.170129 20 H 5.810442 3.735355 3.309475 2.155520 1.109627 21 H 4.894205 3.312848 3.727654 3.367940 2.152049 22 H 3.466842 2.124250 3.219908 3.814697 3.389495 23 H 3.812507 4.464300 4.840136 6.268336 7.209651 24 H 3.375608 5.184375 5.800323 7.290735 8.112761 25 H 2.154127 4.527489 5.247164 6.627559 7.273003 26 H 1.111106 2.765285 3.938754 5.072990 5.183157 27 H 2.813993 2.133328 3.219018 3.800552 3.375436 28 H 5.298412 3.302997 3.718269 3.367795 2.154796 29 H 6.159918 3.730975 3.302177 2.155142 1.109775 30 H 5.610081 3.221808 2.121548 1.112335 2.167702 11 12 13 14 15 11 C 0.000000 12 C 1.534634 0.000000 13 H 4.816570 3.719936 0.000000 14 H 6.604595 5.215009 2.487323 0.000000 15 H 7.337859 5.810430 4.185513 2.245085 0.000000 16 H 6.380346 4.894262 4.796935 3.837217 2.216567 17 H 4.679376 3.466822 4.129534 4.724275 4.229133 18 H 4.032920 3.501877 2.957179 5.105462 6.044058 19 H 3.378041 3.804560 5.105469 7.340496 8.142555 20 H 2.153817 3.371240 6.044051 8.142527 8.875589 21 H 1.110076 2.152819 5.751662 7.366486 7.833007 22 H 2.171382 1.112449 3.512273 4.759951 5.530372 23 H 6.925045 5.610085 2.477952 1.764573 2.849892 24 H 7.619638 6.159918 4.175399 2.854460 1.759378 25 H 6.695990 5.298408 4.785033 4.223504 2.833962 26 H 4.221087 2.814003 4.131651 4.365886 3.828944 27 H 2.165237 1.111107 4.407670 5.511051 5.669103 28 H 1.110017 2.154129 5.098205 6.828414 7.739864 29 H 2.153998 3.375597 5.431312 7.665290 8.799742 30 H 3.378674 3.812485 4.368535 6.813863 8.067859 16 17 18 19 20 16 H 0.000000 17 H 2.848222 0.000000 18 H 5.751679 3.512317 0.000000 19 H 7.366535 4.760006 2.487338 0.000000 20 H 7.833045 5.530366 4.185511 2.245076 0.000000 21 H 6.593562 4.884563 4.796892 3.837178 2.216551 22 H 4.884672 4.076272 4.129511 4.724269 4.229126 23 H 4.221814 4.393093 4.368572 6.813915 8.067884 24 H 2.829455 3.851870 5.431323 7.665330 8.799753 25 H 1.760022 2.243363 5.098142 6.828398 7.739841 26 H 2.233899 1.765590 4.407702 5.511126 5.669144 27 H 4.370737 3.069075 4.131675 4.365955 3.828993 28 H 6.951083 5.571371 4.785079 4.223516 2.833937 29 H 8.141933 6.149996 4.175402 2.854450 1.759378 30 H 7.702566 5.476308 2.477939 1.764573 2.849901 21 22 23 24 25 21 H 0.000000 22 H 2.848260 0.000000 23 H 7.702554 5.476297 0.000000 24 H 8.141893 6.150004 2.240624 0.000000 25 H 6.951017 5.571400 3.837494 2.220576 0.000000 26 H 4.370707 3.069100 4.719271 4.221881 2.850478 27 H 2.233887 1.765590 5.938982 6.078587 4.884110 28 H 1.760022 2.243373 7.352966 8.198095 7.451847 29 H 2.829480 3.851822 7.740753 8.857858 8.198061 30 H 4.221802 4.393026 6.430708 7.740737 7.352899 26 27 28 29 30 26 H 0.000000 27 H 2.170523 0.000000 28 H 4.884102 2.850441 0.000000 29 H 6.078597 4.221889 2.220591 0.000000 30 H 5.938991 4.719280 3.837532 2.240633 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.744501 0.066283 -0.023506 2 6 0 1.406421 1.032847 -0.664917 3 6 0 2.893385 1.135270 -0.750734 4 6 0 3.696139 0.047792 -0.025174 5 6 0 2.938867 -1.062368 0.717541 6 6 0 1.404259 -1.061741 0.708691 7 6 0 -0.744502 0.066283 0.023513 8 6 0 -1.406424 1.032837 0.664937 9 6 0 -2.893388 1.135275 0.750724 10 6 0 -3.696139 0.047794 0.025165 11 6 0 -2.938864 -1.062384 -0.717520 12 6 0 -1.404256 -1.061725 -0.708712 13 1 0 0.880024 1.834842 -1.188182 14 1 0 3.185179 1.149740 -1.823537 15 1 0 4.371839 -0.433269 -0.762251 16 1 0 3.282026 -2.036986 0.311793 17 1 0 1.032573 -1.055583 1.757192 18 1 0 -0.880028 1.834843 1.188186 19 1 0 -3.185211 1.149763 1.823519 20 1 0 -4.371845 -0.433258 0.762242 21 1 0 -3.281990 -2.036987 -0.311708 22 1 0 -1.032591 -1.055515 -1.757220 23 1 0 3.195513 2.130658 -0.356768 24 1 0 4.373199 0.544515 0.700399 25 1 0 3.275861 -1.059135 1.775162 26 1 0 1.048389 -2.023287 0.280503 27 1 0 -1.048361 -2.023284 -0.280573 28 1 0 -3.275890 -1.059215 -1.775131 29 1 0 -4.373193 0.544513 -0.700418 30 1 0 -3.195490 2.130663 0.356738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2462961 0.4657749 0.4345203 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 399.9164972447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000272 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.336226508188E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0001 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 -0.001784519 -0.000499813 -0.001088320 2 6 0.003929081 0.000179719 0.001475727 3 6 -0.000770746 -0.000770549 -0.000305030 4 6 0.001158156 0.001367797 0.000080266 5 6 -0.001507053 0.001463445 -0.000424329 6 6 0.000773581 -0.000011170 -0.000228737 7 6 0.000445356 0.001287659 0.001661996 8 6 0.000244994 -0.002633767 -0.003262701 9 6 0.000525684 0.000914646 0.000409160 10 6 -0.000739975 -0.001613679 -0.000259332 11 6 -0.001350432 0.000216555 0.001649960 12 6 0.000374251 -0.000664063 -0.000263942 13 1 -0.001266590 0.000086174 -0.000458732 14 1 -0.000577497 0.000004299 0.000170884 15 1 -0.000060147 -0.000285801 0.000163116 16 1 -0.000029170 -0.000177393 0.000028736 17 1 0.000211732 0.000254239 -0.000068023 18 1 -0.000199914 0.000775968 0.001085820 19 1 -0.000276183 0.000498375 0.000195396 20 1 0.000109536 0.000255958 -0.000184655 21 1 0.000110806 0.000129297 -0.000063806 22 1 -0.000092236 -0.000324992 0.000017009 23 1 -0.000149748 0.000005047 -0.000209055 24 1 -0.000080343 -0.000306421 -0.000088154 25 1 0.000228918 -0.000409233 -0.000022567 26 1 0.000044502 -0.000230319 0.000335887 27 1 0.000002907 0.000202927 -0.000355892 28 1 0.000397658 0.000040939 -0.000246639 29 1 0.000260443 0.000201357 0.000011261 30 1 0.000066951 0.000042799 0.000244696 ------------------------------------------------------------------- Cartesian Forces: Max 0.003929081 RMS 0.000882080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001477917 RMS 0.000386117 Search for a local minimum. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -4.07D-04 DEPred=-3.00D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 1.0907D+00 1.2122D+00 Trust test= 1.35D+00 RLast= 4.04D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00188 0.01887 0.01987 0.02080 0.02106 Eigenvalues --- 0.02123 0.02124 0.02157 0.02160 0.02163 Eigenvalues --- 0.02163 0.03822 0.03836 0.03900 0.03913 Eigenvalues --- 0.04569 0.04570 0.05004 0.05012 0.06037 Eigenvalues --- 0.06038 0.06244 0.06316 0.06668 0.06728 Eigenvalues --- 0.06772 0.06808 0.09578 0.09596 0.10175 Eigenvalues --- 0.10196 0.10244 0.10271 0.10603 0.10656 Eigenvalues --- 0.10658 0.10865 0.11242 0.11270 0.12798 Eigenvalues --- 0.12814 0.13368 0.13372 0.16000 0.16771 Eigenvalues --- 0.21970 0.21981 0.21991 0.22643 0.23064 Eigenvalues --- 0.23552 0.24996 0.25979 0.33640 0.34296 Eigenvalues --- 0.37126 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37259 Eigenvalues --- 0.37919 0.38381 0.42084 0.42637 0.42967 Eigenvalues --- 0.45134 0.45525 0.45976 0.46498 0.46564 Eigenvalues --- 0.46747 0.46920 0.51951 0.73095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.96171552D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.93520 -1.43161 0.49642 Iteration 1 RMS(Cart)= 0.11874074 RMS(Int)= 0.00362496 Iteration 2 RMS(Cart)= 0.00593198 RMS(Int)= 0.00001445 Iteration 3 RMS(Cart)= 0.00001378 RMS(Int)= 0.00001338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52389 0.00148 0.00213 -0.00287 -0.00073 2.52316 R2 2.83070 0.00036 -0.00169 0.00133 -0.00036 2.83034 R3 2.81521 0.00062 0.00157 0.00100 0.00257 2.81778 R4 2.82128 -0.00062 0.00205 -0.00188 0.00017 2.82145 R5 2.06499 -0.00079 0.00034 -0.00302 -0.00268 2.06231 R6 2.89903 0.00072 -0.00053 0.00121 0.00068 2.89971 R7 2.10113 -0.00010 -0.00168 0.00038 -0.00130 2.09984 R8 2.10201 0.00002 -0.00084 0.00043 -0.00041 2.10160 R9 2.90154 0.00083 -0.00021 0.00091 0.00069 2.90223 R10 2.09689 -0.00006 0.00099 -0.00037 0.00062 2.09752 R11 2.09717 -0.00010 0.00124 -0.00070 0.00054 2.09771 R12 2.90004 0.00037 -0.00083 0.00032 -0.00051 2.89953 R13 2.09774 -0.00008 0.00123 -0.00057 0.00066 2.09840 R14 2.09763 -0.00018 0.00095 -0.00089 0.00006 2.09768 R15 2.10222 -0.00007 -0.00110 0.00042 -0.00068 2.10154 R16 2.09969 0.00017 -0.00098 0.00090 -0.00009 2.09960 R17 2.52389 0.00148 0.00213 -0.00287 -0.00073 2.52316 R18 2.83070 0.00036 -0.00169 0.00133 -0.00036 2.83034 R19 2.82128 -0.00062 0.00205 -0.00188 0.00017 2.82145 R20 2.06499 -0.00079 0.00034 -0.00302 -0.00268 2.06231 R21 2.89903 0.00072 -0.00053 0.00121 0.00068 2.89971 R22 2.10113 -0.00010 -0.00168 0.00038 -0.00130 2.09984 R23 2.10201 0.00002 -0.00084 0.00043 -0.00040 2.10160 R24 2.90154 0.00083 -0.00021 0.00091 0.00069 2.90223 R25 2.09689 -0.00006 0.00099 -0.00037 0.00063 2.09752 R26 2.09717 -0.00010 0.00124 -0.00070 0.00054 2.09771 R27 2.90004 0.00037 -0.00083 0.00032 -0.00051 2.89953 R28 2.09774 -0.00008 0.00123 -0.00057 0.00066 2.09840 R29 2.09763 -0.00018 0.00095 -0.00090 0.00005 2.09768 R30 2.10222 -0.00007 -0.00110 0.00042 -0.00068 2.10154 R31 2.09969 0.00017 -0.00098 0.00090 -0.00009 2.09960 A1 2.16692 -0.00053 0.00672 -0.00188 0.00482 2.17175 A2 2.10658 0.00019 0.00078 0.00019 0.00095 2.10753 A3 2.00953 0.00034 -0.00737 0.00173 -0.00566 2.00387 A4 2.17836 -0.00055 -0.00533 -0.00118 -0.00650 2.17186 A5 2.12042 -0.00084 -0.00018 -0.00453 -0.00471 2.11571 A6 1.98440 0.00139 0.00551 0.00572 0.01122 1.99562 A7 2.03237 0.00105 -0.00059 0.00371 0.00312 2.03549 A8 1.89414 -0.00045 0.00035 -0.00297 -0.00261 1.89152 A9 1.88763 -0.00032 -0.00138 0.00027 -0.00112 1.88651 A10 1.90523 -0.00038 0.00159 -0.00243 -0.00084 1.90439 A11 1.90149 -0.00034 0.00170 -0.00187 -0.00017 1.90133 A12 1.83258 0.00039 -0.00185 0.00336 0.00151 1.83409 A13 2.07514 -0.00033 0.00252 -0.00167 0.00084 2.07598 A14 1.88788 -0.00001 -0.00005 -0.00026 -0.00030 1.88758 A15 1.88723 0.00000 0.00010 -0.00074 -0.00065 1.88658 A16 1.88408 0.00012 -0.00017 0.00052 0.00035 1.88443 A17 1.88416 0.00015 0.00071 -0.00033 0.00039 1.88455 A18 1.83054 0.00012 -0.00399 0.00314 -0.00084 1.82969 A19 2.08301 -0.00067 0.00005 -0.00305 -0.00302 2.07999 A20 1.88129 0.00024 0.00021 0.00138 0.00160 1.88289 A21 1.88499 0.00020 0.00166 -0.00097 0.00069 1.88568 A22 1.88323 0.00013 0.00021 0.00056 0.00077 1.88400 A23 1.88502 0.00014 0.00101 -0.00012 0.00089 1.88592 A24 1.83068 0.00006 -0.00375 0.00302 -0.00073 1.82995 A25 2.03037 0.00104 -0.00348 0.00405 0.00057 2.03093 A26 1.88533 -0.00020 0.00022 0.00112 0.00135 1.88668 A27 1.89890 -0.00051 -0.00189 -0.00156 -0.00346 1.89544 A28 1.90570 -0.00049 0.00403 -0.00428 -0.00025 1.90544 A29 1.89879 -0.00017 0.00497 -0.00138 0.00360 1.90239 A30 1.83485 0.00027 -0.00404 0.00191 -0.00214 1.83271 A31 2.10658 0.00019 0.00078 0.00019 0.00095 2.10753 A32 2.00953 0.00034 -0.00737 0.00173 -0.00566 2.00387 A33 2.16693 -0.00053 0.00672 -0.00188 0.00482 2.17175 A34 2.17836 -0.00055 -0.00533 -0.00118 -0.00650 2.17186 A35 2.12042 -0.00084 -0.00018 -0.00453 -0.00471 2.11571 A36 1.98440 0.00139 0.00551 0.00571 0.01122 1.99562 A37 2.03237 0.00105 -0.00059 0.00371 0.00312 2.03549 A38 1.89415 -0.00045 0.00036 -0.00297 -0.00261 1.89153 A39 1.88762 -0.00032 -0.00139 0.00027 -0.00112 1.88650 A40 1.90523 -0.00038 0.00159 -0.00242 -0.00084 1.90439 A41 1.90150 -0.00034 0.00171 -0.00188 -0.00017 1.90133 A42 1.83258 0.00039 -0.00185 0.00336 0.00151 1.83409 A43 2.07514 -0.00033 0.00252 -0.00167 0.00084 2.07598 A44 1.88788 -0.00001 -0.00005 -0.00026 -0.00030 1.88758 A45 1.88723 0.00000 0.00010 -0.00074 -0.00065 1.88658 A46 1.88407 0.00012 -0.00017 0.00052 0.00035 1.88442 A47 1.88417 0.00015 0.00072 -0.00034 0.00039 1.88456 A48 1.83054 0.00012 -0.00399 0.00314 -0.00084 1.82969 A49 2.08301 -0.00067 0.00005 -0.00305 -0.00302 2.07999 A50 1.88129 0.00024 0.00020 0.00138 0.00160 1.88288 A51 1.88499 0.00020 0.00167 -0.00098 0.00069 1.88569 A52 1.88323 0.00013 0.00021 0.00056 0.00077 1.88400 A53 1.88503 0.00014 0.00101 -0.00013 0.00089 1.88592 A54 1.83068 0.00006 -0.00375 0.00302 -0.00073 1.82995 A55 2.03037 0.00104 -0.00348 0.00405 0.00057 2.03093 A56 1.88533 -0.00020 0.00022 0.00113 0.00135 1.88668 A57 1.89891 -0.00051 -0.00189 -0.00157 -0.00346 1.89545 A58 1.90571 -0.00049 0.00403 -0.00428 -0.00026 1.90545 A59 1.89879 -0.00017 0.00497 -0.00138 0.00360 1.90239 A60 1.83485 0.00027 -0.00404 0.00191 -0.00214 1.83271 D1 0.00114 -0.00004 0.00166 0.00083 0.00247 0.00361 D2 3.13859 0.00001 0.00337 0.00316 0.00649 -3.13811 D3 3.12314 0.00010 0.00911 0.00309 0.01226 3.13539 D4 -0.02260 0.00015 0.01082 0.00542 0.01627 -0.00632 D5 0.01579 0.00003 0.00384 0.00032 0.00417 0.01996 D6 2.16495 -0.00004 0.00687 -0.00155 0.00532 2.17028 D7 -2.13518 -0.00009 0.00130 0.00047 0.00177 -2.13341 D8 -3.10720 -0.00010 -0.00335 -0.00181 -0.00515 -3.11235 D9 -0.95803 -0.00018 -0.00032 -0.00368 -0.00400 -0.96203 D10 1.02502 -0.00022 -0.00590 -0.00166 -0.00755 1.01747 D11 -1.14099 -0.00050 -0.14437 -0.05399 -0.19827 -1.33926 D12 1.98269 -0.00038 -0.13731 -0.05197 -0.18928 1.79341 D13 1.98270 -0.00038 -0.13731 -0.05197 -0.18928 1.79342 D14 -1.17681 -0.00026 -0.13025 -0.04994 -0.18028 -1.35709 D15 -0.01425 0.00003 -0.00525 -0.00082 -0.00605 -0.02030 D16 2.14288 -0.00008 -0.00328 -0.00377 -0.00704 2.13585 D17 -2.16113 -0.00001 -0.00597 -0.00120 -0.00715 -2.16828 D18 3.13119 -0.00001 -0.00682 -0.00297 -0.00979 3.12140 D19 -0.99485 -0.00012 -0.00485 -0.00592 -0.01078 -1.00563 D20 0.98432 -0.00005 -0.00754 -0.00335 -0.01089 0.97343 D21 0.00963 -0.00001 0.00320 -0.00030 0.00291 0.01254 D22 2.16472 -0.00010 0.00484 -0.00108 0.00376 2.16848 D23 -2.14500 0.00004 0.00023 0.00207 0.00231 -2.14269 D24 -2.14178 0.00012 0.00187 0.00292 0.00480 -2.13698 D25 0.01332 0.00003 0.00351 0.00214 0.00565 0.01897 D26 1.98679 0.00017 -0.00110 0.00530 0.00420 1.99098 D27 2.14928 0.00005 0.00231 0.00123 0.00355 2.15283 D28 -1.97881 -0.00004 0.00395 0.00045 0.00440 -1.97441 D29 -0.00534 0.00009 -0.00066 0.00360 0.00295 -0.00240 D30 0.00647 0.00000 0.00196 0.00133 0.00330 0.00977 D31 2.16053 -0.00012 0.00248 0.00102 0.00350 2.16403 D32 -2.15336 0.00015 -0.00096 0.00472 0.00377 -2.14959 D33 -2.15050 0.00015 0.00027 0.00250 0.00277 -2.14773 D34 0.00357 0.00003 0.00078 0.00218 0.00297 0.00654 D35 1.97286 0.00030 -0.00265 0.00588 0.00323 1.97610 D36 2.16260 -0.00011 0.00462 -0.00124 0.00339 2.16599 D37 -1.96652 -0.00024 0.00513 -0.00155 0.00358 -1.96293 D38 0.00278 0.00003 0.00170 0.00215 0.00385 0.00663 D39 -0.01874 -0.00001 -0.00538 -0.00136 -0.00673 -0.02547 D40 -2.15728 -0.00010 -0.00639 -0.00235 -0.00873 -2.16601 D41 2.13228 -0.00007 -0.00639 -0.00161 -0.00799 2.12430 D42 -2.17186 0.00006 -0.00589 -0.00144 -0.00732 -2.17918 D43 1.97278 -0.00003 -0.00690 -0.00243 -0.00933 1.96346 D44 -0.02084 0.00000 -0.00690 -0.00169 -0.00858 -0.02942 D45 2.14107 -0.00013 -0.00214 -0.00515 -0.00729 2.13378 D46 0.00252 -0.00023 -0.00315 -0.00614 -0.00929 -0.00677 D47 -1.99109 -0.00019 -0.00315 -0.00540 -0.00855 -1.99964 D48 3.12311 0.00010 0.00912 0.00310 0.01227 3.13537 D49 -0.02256 0.00015 0.01083 0.00539 0.01625 -0.00631 D50 0.00112 -0.00004 0.00166 0.00084 0.00248 0.00360 D51 3.13863 0.00001 0.00337 0.00314 0.00647 -3.13808 D52 -3.10723 -0.00010 -0.00335 -0.00182 -0.00517 -3.11240 D53 -0.95806 -0.00018 -0.00032 -0.00370 -0.00402 -0.96208 D54 1.02499 -0.00022 -0.00590 -0.00167 -0.00757 1.01742 D55 0.01574 0.00003 0.00384 0.00031 0.00416 0.01989 D56 2.16491 -0.00004 0.00687 -0.00157 0.00531 2.17022 D57 -2.13523 -0.00009 0.00129 0.00046 0.00176 -2.13347 D58 -0.01421 0.00003 -0.00525 -0.00082 -0.00606 -0.02027 D59 2.14293 -0.00008 -0.00328 -0.00377 -0.00704 2.13588 D60 -2.16109 -0.00001 -0.00597 -0.00120 -0.00716 -2.16824 D61 3.13118 -0.00001 -0.00682 -0.00294 -0.00977 3.12141 D62 -0.99487 -0.00011 -0.00485 -0.00589 -0.01075 -1.00562 D63 0.98430 -0.00005 -0.00755 -0.00332 -0.01087 0.97343 D64 0.00963 -0.00001 0.00321 -0.00030 0.00292 0.01254 D65 2.16471 -0.00010 0.00484 -0.00108 0.00377 2.16848 D66 -2.14501 0.00004 0.00023 0.00208 0.00232 -2.14270 D67 -2.14178 0.00012 0.00187 0.00293 0.00480 -2.13698 D68 0.01330 0.00003 0.00351 0.00215 0.00566 0.01895 D69 1.98676 0.00017 -0.00111 0.00531 0.00420 1.99097 D70 2.14927 0.00005 0.00231 0.00124 0.00355 2.15283 D71 -1.97883 -0.00004 0.00395 0.00046 0.00441 -1.97443 D72 -0.00536 0.00009 -0.00067 0.00362 0.00295 -0.00241 D73 0.00640 0.00000 0.00195 0.00133 0.00329 0.00969 D74 2.16046 -0.00012 0.00246 0.00102 0.00348 2.16395 D75 -2.15343 0.00015 -0.00097 0.00472 0.00375 -2.14968 D76 -2.15055 0.00015 0.00027 0.00249 0.00276 -2.14779 D77 0.00351 0.00003 0.00078 0.00218 0.00295 0.00646 D78 1.97280 0.00030 -0.00266 0.00587 0.00322 1.97602 D79 2.16255 -0.00012 0.00461 -0.00125 0.00338 2.16592 D80 -1.96658 -0.00024 0.00512 -0.00156 0.00357 -1.96301 D81 0.00272 0.00003 0.00169 0.00214 0.00384 0.00655 D82 -0.01865 -0.00001 -0.00537 -0.00135 -0.00671 -0.02536 D83 -2.15719 -0.00010 -0.00638 -0.00234 -0.00871 -2.16591 D84 2.13237 -0.00007 -0.00638 -0.00160 -0.00797 2.12440 D85 -2.17177 0.00006 -0.00588 -0.00144 -0.00730 -2.17907 D86 1.97288 -0.00003 -0.00688 -0.00243 -0.00931 1.96357 D87 -0.02074 0.00000 -0.00688 -0.00168 -0.00856 -0.02930 D88 2.14116 -0.00013 -0.00212 -0.00515 -0.00727 2.13389 D89 0.00262 -0.00023 -0.00313 -0.00614 -0.00927 -0.00665 D90 -1.99100 -0.00019 -0.00313 -0.00540 -0.00853 -1.99953 Item Value Threshold Converged? Maximum Force 0.001478 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.406335 0.001800 NO RMS Displacement 0.120096 0.001200 NO Predicted change in Energy=-1.676470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801994 0.191449 0.008073 2 6 0 -0.520557 0.205102 0.382895 3 6 0 0.327367 1.432333 0.447056 4 6 0 -0.336206 2.749549 0.023757 5 6 0 -1.807649 2.732873 -0.415838 6 6 0 -2.575817 1.404672 -0.407318 7 6 0 -2.570629 -1.085602 -0.033618 8 6 0 -2.397189 -1.954553 -1.032418 9 6 0 -3.115727 -3.257849 -1.152051 10 6 0 -4.095000 -3.609262 -0.024177 11 6 0 -4.288277 -2.613926 1.129347 12 6 0 -3.508280 -1.292678 1.115814 13 1 0 -0.006165 -0.712688 0.672823 14 1 0 0.714807 1.536652 1.483271 15 1 0 -0.237130 3.471351 0.861129 16 1 0 -2.362254 3.452964 0.222069 17 1 0 -2.993439 1.217759 -1.420924 18 1 0 -1.696053 -1.751351 -1.843660 19 1 0 -3.657846 -3.271260 -2.121928 20 1 0 -5.088966 -3.804979 -0.477757 21 1 0 -5.370127 -2.371922 1.193203 22 1 0 -2.924595 -1.203432 2.058198 23 1 0 1.228007 1.263100 -0.183040 24 1 0 0.262980 3.187769 -0.801578 25 1 0 -1.865310 3.157089 -1.440006 26 1 0 -3.462183 1.503699 0.255258 27 1 0 -4.228569 -0.447140 1.142370 28 1 0 -4.057853 -3.139759 2.079403 29 1 0 -3.784722 -4.582134 0.411121 30 1 0 -2.355248 -4.065134 -1.234348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335200 0.000000 3 C 2.503334 1.493047 0.000000 4 C 2.948331 2.576271 1.534460 0.000000 5 C 2.576542 2.946898 2.644671 1.535796 0.000000 6 C 1.497753 2.507489 3.026417 2.647712 1.534364 7 C 1.491106 2.458088 3.869035 4.438956 3.912670 8 C 2.458089 3.192017 4.591628 5.243256 4.764419 9 C 3.869035 4.591622 6.034057 6.722878 6.175906 10 C 4.438955 5.243256 6.722877 7.386834 6.753373 11 C 3.912670 4.764433 6.175913 6.753374 6.093387 12 C 2.518161 3.421550 4.752380 5.253022 4.630676 13 H 2.117630 1.091328 2.182506 3.537979 4.037626 14 H 3.212486 2.123670 1.111186 2.169315 3.376440 15 H 3.732863 3.313219 2.155854 1.109957 2.154652 16 H 3.316198 3.737154 3.371591 2.153832 1.110425 17 H 2.124826 3.224032 3.816169 3.390336 2.170683 18 H 2.686002 3.188581 4.413327 5.059104 4.707376 19 H 4.468941 5.310538 6.678727 7.203290 6.510267 20 H 5.197274 6.139368 7.590875 8.111849 7.315353 21 H 4.550492 5.551215 6.891338 7.275812 6.429556 22 H 2.721936 3.251155 4.485342 5.144391 4.781518 23 H 3.219606 2.120640 1.112120 2.167730 3.380774 24 H 3.727946 3.303514 2.155177 1.110062 2.154815 25 H 3.300904 3.720961 3.368029 2.155655 1.110046 26 H 2.130570 3.218044 3.795071 3.373050 2.167653 27 H 2.753669 3.840778 4.977191 5.159516 4.289679 28 H 4.525069 5.155453 6.542074 7.263627 6.765903 29 H 5.184665 5.794239 7.285904 8.111467 7.622467 30 H 4.468579 4.921025 6.343949 7.217982 6.868968 6 7 8 9 10 6 C 0.000000 7 C 2.518163 0.000000 8 C 3.421557 1.335200 0.000000 9 C 4.752392 2.503333 1.493047 0.000000 10 C 5.253023 2.948331 2.576272 1.534460 0.000000 11 C 4.630657 2.576543 2.946899 2.644671 1.535796 12 C 3.234983 1.497753 2.507489 3.026418 2.647713 13 H 3.500433 2.686001 3.188585 4.413319 5.059103 14 H 3.797361 4.468922 5.310530 6.678709 7.203268 15 H 3.368913 5.197270 6.139365 7.590872 8.111844 16 H 2.153425 4.550537 5.551234 6.891367 7.275857 17 H 1.112089 2.721922 3.251156 4.485344 5.144363 18 H 3.577366 2.117630 1.091328 2.182506 3.537980 19 H 5.096569 3.212503 2.123677 1.111186 2.169311 20 H 5.784578 3.732866 3.313214 2.155852 1.109959 21 H 4.963114 3.316157 3.737104 3.371558 2.153829 22 H 3.605914 2.124822 3.224011 3.816132 3.390304 23 H 3.813059 4.468598 4.921055 6.343972 7.218002 24 H 3.375447 5.184670 5.794243 7.285909 8.111472 25 H 2.154584 4.525023 5.155377 6.542010 7.263581 26 H 1.111061 2.753688 3.840811 4.977237 5.159546 27 H 2.926145 2.130574 3.218066 3.795111 3.373084 28 H 5.388140 3.300947 3.721014 3.368062 2.155659 29 H 6.162235 3.727942 3.303519 2.155178 1.110061 30 H 5.536372 3.219589 2.120634 1.112121 2.167734 11 12 13 14 15 11 C 0.000000 12 C 1.534364 0.000000 13 H 4.707399 3.577351 0.000000 14 H 6.510253 5.096528 2.497230 0.000000 15 H 7.315348 5.784571 4.194638 2.244171 0.000000 16 H 6.429609 4.963192 4.806973 3.838123 2.219209 17 H 4.781453 3.605883 4.127253 4.720925 4.228910 18 H 4.037627 3.500434 3.204252 5.262288 6.059782 19 H 3.376436 3.797384 5.262290 7.431929 8.127898 20 H 2.154645 3.368931 6.059783 8.127880 8.847480 21 H 1.110425 2.153423 5.638790 7.237922 7.784714 22 H 2.170688 1.112089 3.267618 4.591714 5.523498 23 H 6.868993 5.536374 2.481818 1.764879 2.848382 24 H 7.622471 6.162240 4.178500 2.854974 1.759297 25 H 6.765867 5.388135 4.784939 4.222365 2.836362 26 H 4.289673 2.926159 4.126838 4.353888 3.826186 27 H 2.167648 1.111061 4.256723 5.337472 5.600468 28 H 1.110046 2.154586 4.928013 6.708388 7.732327 29 H 2.154823 3.375431 5.414665 7.670385 8.811728 30 H 3.380778 3.813038 4.516015 6.941952 8.104076 16 17 18 19 20 16 H 0.000000 17 H 2.844989 0.000000 18 H 5.638790 3.267649 0.000000 19 H 7.237960 4.591746 2.497236 0.000000 20 H 7.784758 5.523468 4.194632 2.244162 0.000000 21 H 6.627194 5.036677 4.806919 3.838074 2.219192 22 H 5.036826 4.239244 4.127230 4.720914 4.228903 23 H 4.224877 4.399434 4.516049 6.941993 8.104100 24 H 2.830200 3.856007 5.414669 7.670413 8.811737 25 H 1.759826 2.243667 4.927918 6.708344 7.732289 26 H 2.238433 1.763822 4.256762 5.337558 5.600518 27 H 4.420509 3.296651 4.126861 4.353966 3.826249 28 H 7.056114 5.689747 4.784997 4.222379 2.836332 29 H 8.162228 6.133619 4.178506 2.854965 1.759297 30 H 7.657872 5.324572 2.481812 1.764879 2.848390 21 22 23 24 25 21 H 0.000000 22 H 2.845034 0.000000 23 H 7.657859 5.324568 0.000000 24 H 8.162182 6.133644 2.240137 0.000000 25 H 7.056026 5.689785 3.838719 2.222194 0.000000 26 H 4.420456 3.296688 4.716764 4.222538 2.856155 27 H 2.238421 1.763822 5.869910 6.096351 5.024353 28 H 1.759826 2.243677 7.241831 8.185795 7.539481 29 H 2.830230 3.855946 7.723163 8.844542 8.185744 30 H 4.224864 4.399359 6.506539 7.723147 7.241744 26 27 28 29 30 26 H 0.000000 27 H 2.275980 0.000000 28 H 5.024343 2.856111 0.000000 29 H 6.096367 4.222547 2.222209 0.000000 30 H 5.869935 4.716779 3.838767 2.240146 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.745193 0.072230 -0.023151 2 6 0 1.405479 0.971894 -0.756217 3 6 0 2.893035 1.051891 -0.856049 4 6 0 3.693294 0.036002 -0.030143 5 6 0 2.934254 -0.993397 0.820071 6 6 0 1.399939 -0.986116 0.810201 7 6 0 -0.745194 0.072232 0.023149 8 6 0 -1.405478 0.971887 0.756228 9 6 0 -2.893034 1.051901 0.856041 10 6 0 -3.693294 0.036008 0.030141 11 6 0 -2.934255 -0.993419 -0.820041 12 6 0 -1.399940 -0.986093 -0.810228 13 1 0 0.874245 1.723544 -1.342569 14 1 0 3.177988 0.956239 -1.925809 15 1 0 4.364891 -0.517378 -0.719153 16 1 0 3.273569 -2.005342 0.513677 17 1 0 1.028455 -0.883447 1.853370 18 1 0 -0.874243 1.723537 1.342579 19 1 0 -3.178009 0.956267 1.925797 20 1 0 -4.364896 -0.517360 0.719156 21 1 0 -3.273528 -2.005354 -0.513566 22 1 0 -1.028491 -0.883364 -1.853403 23 1 0 3.203947 2.079072 -0.564425 24 1 0 4.375567 0.598390 0.641022 25 1 0 3.272042 -0.886510 1.872058 26 1 0 1.035680 -1.979646 0.471573 27 1 0 -1.035647 -1.979632 -0.471661 28 1 0 -3.272088 -0.886612 -1.872022 29 1 0 -4.375562 0.598389 -0.641033 30 1 0 -3.203923 2.079083 0.564398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2443394 0.4587938 0.4421279 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 399.8920570363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.307650800465E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0001 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 -0.002001678 -0.001024290 -0.000670020 2 6 0.002324389 0.000951077 0.000881071 3 6 -0.000304340 -0.001272828 -0.000355554 4 6 0.001026820 0.001449972 0.000102722 5 6 -0.001221988 0.001322498 -0.000374309 6 6 0.000488585 -0.000292584 0.000073075 7 6 0.000547130 0.001879737 0.001293492 8 6 -0.000509345 -0.002018310 -0.001658235 9 6 0.001084132 0.000814449 0.000020901 10 6 -0.000856800 -0.001549966 -0.000176131 11 6 -0.001183231 0.000091647 0.001405050 12 6 0.000334222 -0.000191458 -0.000425927 13 1 -0.000301697 0.000151560 -0.000122482 14 1 -0.000315876 0.000111070 0.000435022 15 1 -0.000142640 -0.000426940 0.000057927 16 1 0.000154599 -0.000334770 -0.000033689 17 1 0.000177902 0.000139279 -0.000235070 18 1 -0.000141339 0.000108923 0.000311564 19 1 -0.000426007 0.000325832 -0.000116822 20 1 0.000252066 0.000362087 -0.000104792 21 1 0.000323837 0.000053568 -0.000171330 22 1 0.000079437 -0.000291011 0.000124855 23 1 0.000026746 0.000108855 -0.000241041 24 1 -0.000218880 -0.000386649 -0.000015491 25 1 0.000278219 -0.000470374 0.000060568 26 1 0.000013721 -0.000001094 0.000365752 27 1 -0.000199564 0.000110823 -0.000285738 28 1 0.000413260 0.000063754 -0.000357103 29 1 0.000239002 0.000375354 0.000007534 30 1 0.000059317 -0.000160209 0.000204203 ------------------------------------------------------------------- Cartesian Forces: Max 0.002324389 RMS 0.000713236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001623804 RMS 0.000282959 Search for a local minimum. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -2.86D-04 DEPred=-1.68D-04 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 1.8344D+00 1.1541D+00 Trust test= 1.70D+00 RLast= 3.85D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00095 0.01888 0.01975 0.02080 0.02105 Eigenvalues --- 0.02125 0.02127 0.02144 0.02160 0.02163 Eigenvalues --- 0.02163 0.03818 0.03823 0.03904 0.03905 Eigenvalues --- 0.04568 0.04570 0.04991 0.04995 0.06038 Eigenvalues --- 0.06039 0.06103 0.06244 0.06606 0.06663 Eigenvalues --- 0.06767 0.06771 0.09579 0.09590 0.10184 Eigenvalues --- 0.10193 0.10221 0.10246 0.10615 0.10679 Eigenvalues --- 0.10684 0.10836 0.11245 0.11254 0.12805 Eigenvalues --- 0.12822 0.13366 0.13369 0.16000 0.16778 Eigenvalues --- 0.20656 0.21984 0.21986 0.21999 0.23553 Eigenvalues --- 0.23830 0.24999 0.25897 0.33640 0.33957 Eigenvalues --- 0.37201 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37237 0.37771 Eigenvalues --- 0.37947 0.38357 0.42080 0.42641 0.42904 Eigenvalues --- 0.44674 0.45523 0.45976 0.46506 0.46564 Eigenvalues --- 0.46570 0.46747 0.52018 0.71164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.47178260D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88479 -0.59912 -0.58945 0.30378 Iteration 1 RMS(Cart)= 0.12641860 RMS(Int)= 0.00682229 Iteration 2 RMS(Cart)= 0.02363702 RMS(Int)= 0.00013547 Iteration 3 RMS(Cart)= 0.00023584 RMS(Int)= 0.00001886 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52316 0.00162 0.00117 0.00028 0.00145 2.52462 R2 2.83034 0.00006 -0.00054 -0.00050 -0.00103 2.82931 R3 2.81778 0.00001 0.00333 -0.00297 0.00036 2.81815 R4 2.82145 -0.00065 0.00039 -0.00148 -0.00109 2.82036 R5 2.06231 -0.00030 -0.00255 -0.00029 -0.00284 2.05947 R6 2.89971 0.00050 0.00073 0.00105 0.00177 2.90148 R7 2.09984 0.00031 -0.00153 0.00180 0.00027 2.10011 R8 2.10160 0.00014 -0.00050 0.00071 0.00021 2.10181 R9 2.90223 0.00060 0.00096 0.00102 0.00197 2.90420 R10 2.09752 -0.00025 0.00073 -0.00099 -0.00026 2.09726 R11 2.09771 -0.00026 0.00072 -0.00103 -0.00031 2.09740 R12 2.89953 0.00036 -0.00045 0.00094 0.00048 2.90001 R13 2.09840 -0.00031 0.00082 -0.00133 -0.00051 2.09789 R14 2.09768 -0.00025 0.00020 -0.00084 -0.00063 2.09705 R15 2.10154 0.00012 -0.00086 0.00085 0.00000 2.10154 R16 2.09960 0.00021 -0.00019 0.00071 0.00052 2.10012 R17 2.52316 0.00162 0.00117 0.00028 0.00145 2.52462 R18 2.83034 0.00006 -0.00054 -0.00050 -0.00103 2.82931 R19 2.82145 -0.00065 0.00039 -0.00148 -0.00109 2.82036 R20 2.06231 -0.00030 -0.00255 -0.00029 -0.00284 2.05947 R21 2.89971 0.00050 0.00073 0.00105 0.00177 2.90148 R22 2.09984 0.00031 -0.00153 0.00180 0.00027 2.10011 R23 2.10160 0.00014 -0.00050 0.00071 0.00021 2.10181 R24 2.90223 0.00060 0.00096 0.00102 0.00197 2.90420 R25 2.09752 -0.00025 0.00074 -0.00099 -0.00026 2.09726 R26 2.09771 -0.00026 0.00072 -0.00103 -0.00031 2.09740 R27 2.89953 0.00036 -0.00045 0.00094 0.00048 2.90001 R28 2.09840 -0.00031 0.00082 -0.00133 -0.00051 2.09789 R29 2.09768 -0.00025 0.00020 -0.00083 -0.00064 2.09705 R30 2.10154 0.00012 -0.00086 0.00085 0.00000 2.10154 R31 2.09960 0.00021 -0.00019 0.00071 0.00052 2.10012 A1 2.17175 -0.00072 0.00511 -0.00247 0.00260 2.17435 A2 2.10753 0.00057 0.00152 0.00271 0.00418 2.11171 A3 2.00387 0.00015 -0.00647 -0.00023 -0.00675 1.99713 A4 2.17186 0.00007 -0.00715 0.00221 -0.00494 2.16692 A5 2.11571 -0.00023 -0.00477 0.00126 -0.00351 2.11220 A6 1.99562 0.00016 0.01192 -0.00347 0.00845 2.00407 A7 2.03549 0.00047 0.00322 0.00013 0.00334 2.03883 A8 1.89152 -0.00018 -0.00261 -0.00073 -0.00333 1.88819 A9 1.88651 -0.00005 -0.00144 0.00203 0.00058 1.88709 A10 1.90439 -0.00026 -0.00081 -0.00199 -0.00280 1.90159 A11 1.90133 -0.00025 0.00011 -0.00140 -0.00128 1.90004 A12 1.83409 0.00026 0.00139 0.00226 0.00365 1.83774 A13 2.07598 -0.00024 0.00111 -0.00115 -0.00006 2.07592 A14 1.88758 -0.00002 -0.00050 -0.00064 -0.00113 1.88645 A15 1.88658 0.00000 -0.00070 -0.00043 -0.00114 1.88544 A16 1.88443 0.00007 0.00031 -0.00001 0.00030 1.88474 A17 1.88455 0.00007 0.00068 -0.00075 -0.00005 1.88449 A18 1.82969 0.00016 -0.00121 0.00367 0.00246 1.83215 A19 2.07999 -0.00025 -0.00298 -0.00021 -0.00321 2.07678 A20 1.88289 0.00007 0.00161 -0.00026 0.00137 1.88426 A21 1.88568 0.00003 0.00107 -0.00157 -0.00051 1.88518 A22 1.88400 0.00002 0.00063 0.00006 0.00069 1.88470 A23 1.88592 0.00003 0.00088 -0.00087 0.00002 1.88594 A24 1.82995 0.00015 -0.00107 0.00341 0.00233 1.83228 A25 2.03093 0.00066 0.00051 0.00144 0.00194 2.03287 A26 1.88668 -0.00014 0.00109 -0.00034 0.00076 1.88744 A27 1.89544 -0.00025 -0.00387 0.00001 -0.00388 1.89157 A28 1.90544 -0.00035 0.00022 -0.00212 -0.00192 1.90353 A29 1.90239 -0.00021 0.00418 -0.00126 0.00294 1.90534 A30 1.83271 0.00026 -0.00250 0.00243 -0.00007 1.83265 A31 2.10753 0.00057 0.00152 0.00271 0.00418 2.11171 A32 2.00387 0.00015 -0.00647 -0.00023 -0.00674 1.99713 A33 2.17175 -0.00072 0.00511 -0.00247 0.00260 2.17435 A34 2.17186 0.00007 -0.00715 0.00221 -0.00494 2.16692 A35 2.11571 -0.00023 -0.00477 0.00126 -0.00351 2.11220 A36 1.99562 0.00016 0.01192 -0.00347 0.00845 2.00407 A37 2.03549 0.00047 0.00322 0.00013 0.00334 2.03883 A38 1.89153 -0.00019 -0.00261 -0.00073 -0.00333 1.88820 A39 1.88650 -0.00005 -0.00144 0.00203 0.00058 1.88708 A40 1.90439 -0.00026 -0.00081 -0.00199 -0.00280 1.90159 A41 1.90133 -0.00025 0.00011 -0.00141 -0.00129 1.90005 A42 1.83409 0.00026 0.00139 0.00226 0.00365 1.83774 A43 2.07598 -0.00024 0.00111 -0.00115 -0.00006 2.07592 A44 1.88758 -0.00002 -0.00050 -0.00064 -0.00113 1.88645 A45 1.88658 0.00000 -0.00070 -0.00043 -0.00114 1.88545 A46 1.88442 0.00007 0.00031 0.00000 0.00031 1.88473 A47 1.88456 0.00007 0.00068 -0.00075 -0.00006 1.88450 A48 1.82969 0.00016 -0.00121 0.00367 0.00246 1.83215 A49 2.07999 -0.00025 -0.00298 -0.00021 -0.00321 2.07678 A50 1.88288 0.00007 0.00161 -0.00025 0.00138 1.88426 A51 1.88569 0.00003 0.00107 -0.00157 -0.00051 1.88518 A52 1.88400 0.00002 0.00063 0.00006 0.00069 1.88470 A53 1.88592 0.00003 0.00089 -0.00088 0.00002 1.88594 A54 1.82995 0.00015 -0.00107 0.00341 0.00233 1.83228 A55 2.03093 0.00066 0.00051 0.00145 0.00194 2.03287 A56 1.88668 -0.00014 0.00109 -0.00034 0.00076 1.88744 A57 1.89545 -0.00025 -0.00387 0.00000 -0.00388 1.89157 A58 1.90545 -0.00035 0.00022 -0.00212 -0.00192 1.90353 A59 1.90239 -0.00021 0.00418 -0.00125 0.00295 1.90533 A60 1.83271 0.00026 -0.00249 0.00243 -0.00007 1.83265 D1 0.00361 -0.00003 0.00213 0.00043 0.00255 0.00616 D2 -3.13811 -0.00004 0.00583 -0.00178 0.00399 -3.13412 D3 3.13539 0.00004 0.01411 0.00049 0.01469 -3.13311 D4 -0.00632 0.00003 0.01781 -0.00173 0.01613 0.00980 D5 0.01996 0.00003 0.00484 0.00153 0.00637 0.02633 D6 2.17028 -0.00007 0.00636 -0.00052 0.00583 2.17611 D7 -2.13341 0.00003 0.00205 0.00214 0.00420 -2.12921 D8 -3.11235 -0.00004 -0.00660 0.00146 -0.00511 -3.11745 D9 -0.96203 -0.00014 -0.00508 -0.00059 -0.00565 -0.96768 D10 1.01747 -0.00004 -0.00939 0.00208 -0.00728 1.01019 D11 -1.33926 -0.00030 -0.20552 -0.03827 -0.24371 -1.58297 D12 1.79341 -0.00024 -0.19445 -0.03824 -0.23269 1.56072 D13 1.79342 -0.00024 -0.19445 -0.03824 -0.23269 1.56073 D14 -1.35709 -0.00018 -0.18339 -0.03821 -0.22167 -1.57876 D15 -0.02030 0.00002 -0.00625 -0.00138 -0.00762 -0.02792 D16 2.13585 -0.00013 -0.00712 -0.00456 -0.01166 2.12418 D17 -2.16828 0.00006 -0.00754 -0.00126 -0.00879 -2.17707 D18 3.12140 0.00003 -0.00968 0.00070 -0.00898 3.11243 D19 -1.00563 -0.00012 -0.01055 -0.00247 -0.01303 -1.01865 D20 0.97343 0.00006 -0.01097 0.00082 -0.01015 0.96328 D21 0.01254 -0.00002 0.00329 0.00031 0.00360 0.01614 D22 2.16848 -0.00011 0.00412 -0.00114 0.00298 2.17147 D23 -2.14269 0.00007 0.00212 0.00260 0.00472 -2.13796 D24 -2.13698 0.00010 0.00507 0.00284 0.00792 -2.12906 D25 0.01897 0.00000 0.00590 0.00139 0.00730 0.02626 D26 1.99098 0.00018 0.00390 0.00512 0.00903 2.00002 D27 2.15283 0.00006 0.00379 0.00197 0.00577 2.15860 D28 -1.97441 -0.00004 0.00463 0.00052 0.00515 -1.96926 D29 -0.00240 0.00014 0.00263 0.00425 0.00689 0.00449 D30 0.00977 0.00001 0.00327 0.00152 0.00479 0.01456 D31 2.16403 -0.00008 0.00330 0.00121 0.00452 2.16855 D32 -2.14959 0.00014 0.00337 0.00427 0.00765 -2.14194 D33 -2.14773 0.00015 0.00283 0.00327 0.00611 -2.14161 D34 0.00654 0.00006 0.00287 0.00297 0.00584 0.01238 D35 1.97610 0.00028 0.00294 0.00603 0.00897 1.98507 D36 2.16599 -0.00010 0.00374 -0.00061 0.00314 2.16913 D37 -1.96293 -0.00020 0.00378 -0.00091 0.00287 -1.96006 D38 0.00663 0.00003 0.00385 0.00215 0.00600 0.01263 D39 -0.02547 -0.00002 -0.00719 -0.00242 -0.00959 -0.03506 D40 -2.16601 -0.00004 -0.00917 -0.00130 -0.01047 -2.17648 D41 2.12430 -0.00004 -0.00858 -0.00238 -0.01094 2.11336 D42 -2.17918 0.00004 -0.00770 -0.00196 -0.00966 -2.18884 D43 1.96346 0.00003 -0.00969 -0.00084 -0.01053 1.95292 D44 -0.02942 0.00003 -0.00910 -0.00192 -0.01101 -0.04043 D45 2.13378 -0.00015 -0.00720 -0.00552 -0.01272 2.12106 D46 -0.00677 -0.00017 -0.00919 -0.00440 -0.01359 -0.02036 D47 -1.99964 -0.00017 -0.00859 -0.00548 -0.01406 -2.01370 D48 3.13537 0.00004 0.01412 0.00048 0.01470 -3.13312 D49 -0.00631 0.00003 0.01779 -0.00173 0.01611 0.00980 D50 0.00360 -0.00003 0.00214 0.00043 0.00256 0.00616 D51 -3.13808 -0.00004 0.00580 -0.00179 0.00397 -3.13412 D52 -3.11240 -0.00004 -0.00662 0.00145 -0.00513 -3.11754 D53 -0.96208 -0.00014 -0.00510 -0.00060 -0.00567 -0.96775 D54 1.01742 -0.00004 -0.00940 0.00207 -0.00731 1.01011 D55 0.01989 0.00003 0.00483 0.00152 0.00635 0.02624 D56 2.17022 -0.00007 0.00635 -0.00054 0.00581 2.17602 D57 -2.13347 0.00003 0.00204 0.00213 0.00417 -2.12930 D58 -0.02027 0.00002 -0.00626 -0.00138 -0.00761 -0.02788 D59 2.13588 -0.00013 -0.00712 -0.00455 -0.01166 2.12423 D60 -2.16824 0.00006 -0.00755 -0.00125 -0.00878 -2.17702 D61 3.12141 0.00003 -0.00966 0.00071 -0.00895 3.11246 D62 -1.00562 -0.00012 -0.01053 -0.00246 -0.01299 -1.01861 D63 0.97343 0.00007 -0.01095 0.00083 -0.01011 0.96332 D64 0.01254 -0.00002 0.00330 0.00031 0.00361 0.01616 D65 2.16848 -0.00011 0.00413 -0.00113 0.00300 2.17147 D66 -2.14270 0.00007 0.00213 0.00260 0.00474 -2.13796 D67 -2.13698 0.00010 0.00508 0.00284 0.00793 -2.12905 D68 0.01895 0.00000 0.00591 0.00140 0.00731 0.02626 D69 1.99097 0.00018 0.00391 0.00513 0.00905 2.00002 D70 2.15283 0.00006 0.00380 0.00197 0.00578 2.15861 D71 -1.97443 -0.00004 0.00463 0.00053 0.00517 -1.96926 D72 -0.00241 0.00014 0.00263 0.00426 0.00690 0.00449 D73 0.00969 0.00001 0.00325 0.00151 0.00476 0.01445 D74 2.16395 -0.00008 0.00329 0.00121 0.00450 2.16845 D75 -2.14968 0.00014 0.00335 0.00427 0.00763 -2.14205 D76 -2.14779 0.00015 0.00282 0.00326 0.00608 -2.14171 D77 0.00646 0.00006 0.00286 0.00296 0.00582 0.01229 D78 1.97602 0.00028 0.00292 0.00602 0.00895 1.98498 D79 2.16592 -0.00010 0.00373 -0.00062 0.00311 2.16903 D80 -1.96301 -0.00020 0.00377 -0.00092 0.00285 -1.96016 D81 0.00655 0.00003 0.00383 0.00214 0.00598 0.01253 D82 -0.02536 -0.00002 -0.00717 -0.00241 -0.00956 -0.03492 D83 -2.16591 -0.00004 -0.00916 -0.00129 -0.01043 -2.17634 D84 2.12440 -0.00004 -0.00856 -0.00236 -0.01091 2.11349 D85 -2.17907 0.00004 -0.00769 -0.00196 -0.00963 -2.18870 D86 1.96357 0.00003 -0.00967 -0.00084 -0.01051 1.95306 D87 -0.02930 0.00003 -0.00908 -0.00191 -0.01098 -0.04029 D88 2.13389 -0.00015 -0.00718 -0.00551 -0.01269 2.12120 D89 -0.00665 -0.00017 -0.00917 -0.00440 -0.01356 -0.02022 D90 -1.99953 -0.00017 -0.00857 -0.00547 -0.01404 -2.01356 Item Value Threshold Converged? Maximum Force 0.001624 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.506512 0.001800 NO RMS Displacement 0.148517 0.001200 NO Predicted change in Energy=-1.549329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797628 0.188943 0.007732 2 6 0 -0.561510 0.229867 0.512856 3 6 0 0.266875 1.468167 0.601533 4 6 0 -0.349967 2.756058 0.037360 5 6 0 -1.766788 2.704257 -0.555773 6 6 0 -2.528046 1.371783 -0.548148 7 6 0 -2.567163 -1.087701 -0.036623 8 6 0 -2.501697 -1.893798 -1.099983 9 6 0 -3.248502 -3.180057 -1.223639 10 6 0 -4.111867 -3.597765 -0.024653 11 6 0 -4.175253 -2.675782 1.203273 12 6 0 -3.389318 -1.357815 1.185147 13 1 0 -0.081535 -0.670172 0.896613 14 1 0 0.532335 1.632232 1.668149 15 1 0 -0.342358 3.522181 0.840291 16 1 0 -2.387520 3.456709 -0.025723 17 1 0 -2.843242 1.127577 -1.586297 18 1 0 -1.877429 -1.642919 -1.957342 19 1 0 -3.891108 -3.122417 -2.128510 20 1 0 -5.148719 -3.758827 -0.386179 21 1 0 -5.241842 -2.436221 1.396785 22 1 0 -2.716322 -1.324021 2.069835 23 1 0 1.232931 1.275859 0.084995 24 1 0 0.333617 3.151286 -0.742629 25 1 0 -1.713217 3.063788 -1.604260 26 1 0 -3.475909 1.496304 0.018522 27 1 0 -4.094312 -0.510586 1.327450 28 1 0 -3.847274 -3.259692 2.088109 29 1 0 -3.768007 -4.596998 0.314708 30 1 0 -2.513848 -3.987550 -1.436473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335969 0.000000 3 C 2.500237 1.492471 0.000000 4 C 2.947317 2.579241 1.535399 0.000000 5 C 2.577846 2.952502 2.646330 1.536838 0.000000 6 C 1.497205 2.509376 3.023680 2.646330 1.534620 7 C 1.491298 2.461820 3.869299 4.438007 3.910123 8 C 2.461820 3.297807 4.675784 5.248300 4.688109 9 C 3.869299 4.675781 6.106972 6.725257 6.104644 10 C 4.438007 5.248307 6.725262 7.384226 6.745144 11 C 3.910124 4.688136 6.104663 6.745150 6.151404 12 C 2.512418 3.311980 4.657738 5.242043 4.707848 13 H 2.114986 1.089824 2.186540 3.542516 4.041816 14 H 3.204496 2.120807 1.111331 2.168159 3.373578 15 H 3.731145 3.315806 2.155724 1.109820 2.155689 16 H 3.320751 3.746584 3.375435 2.155577 1.110156 17 H 2.124916 3.227790 3.817778 3.391848 2.169482 18 H 2.687676 3.367618 4.563413 5.065863 4.568870 19 H 4.462208 5.413026 6.768709 7.196328 6.398154 20 H 5.193252 6.144952 7.591159 8.102538 7.296415 21 H 4.547919 5.458468 6.798723 7.262110 6.504844 22 H 2.717596 3.079280 4.341853 5.135916 4.901271 23 H 3.220504 2.120656 1.112231 2.167678 3.383670 24 H 3.725684 3.303359 2.155021 1.109899 2.155563 25 H 3.297025 3.720177 3.366347 2.155937 1.109711 26 H 2.127424 3.215890 3.788024 3.370289 2.170268 27 H 2.739663 3.700342 4.843798 5.133752 4.393076 28 H 4.519082 5.045265 6.441179 7.254376 6.847424 29 H 5.184772 5.798234 7.290320 8.113405 7.620429 30 H 4.476806 5.039654 6.453738 7.234003 6.790730 6 7 8 9 10 6 C 0.000000 7 C 2.512419 0.000000 8 C 3.311984 1.335969 0.000000 9 C 4.657745 2.500237 1.492471 0.000000 10 C 5.242036 2.947317 2.579241 1.535398 0.000000 11 C 4.707818 2.577848 2.952503 2.646330 1.536838 12 C 3.346163 1.497205 2.509376 3.023682 2.646331 13 H 3.498905 2.687677 3.367616 4.563406 5.065877 14 H 3.787577 4.462193 5.413020 6.768699 7.196322 15 H 3.365889 5.193241 6.144936 7.591145 8.102528 16 H 2.153971 4.547972 5.458480 6.798747 7.262161 17 H 1.112087 2.717566 3.079263 4.341827 5.135854 18 H 3.390805 2.114986 1.089824 2.186539 3.542517 19 H 4.955130 3.204512 2.120810 1.111331 2.168157 20 H 5.763446 3.731158 3.315807 2.155723 1.109822 21 H 5.064420 3.320704 3.746527 3.375399 2.155577 22 H 3.762531 2.124914 3.227763 3.817729 3.391804 23 H 3.815105 4.476820 5.039677 6.453755 7.234024 24 H 3.375437 5.184783 5.798240 7.290326 8.113415 25 H 2.154577 4.519023 5.045162 6.441085 7.254307 26 H 1.111334 2.739697 3.700397 4.843865 5.133794 27 H 3.084537 2.127426 3.215918 3.788077 3.370336 28 H 5.490061 3.297077 3.720238 3.366385 2.155937 29 H 6.156977 3.725671 3.303359 2.155022 1.109897 30 H 5.432474 3.220489 2.120653 1.112231 2.167679 11 12 13 14 15 11 C 0.000000 12 C 1.534621 0.000000 13 H 4.568921 3.390802 0.000000 14 H 6.398162 4.955101 2.504630 0.000000 15 H 7.296410 5.763441 4.200837 2.241059 0.000000 16 H 6.504912 5.064529 4.816578 3.837117 2.221926 17 H 4.901172 3.762482 4.125987 4.715995 4.228106 18 H 4.041818 3.498905 3.509492 5.447730 6.071364 19 H 3.373574 3.787604 5.447726 7.522510 8.096795 20 H 2.155685 3.365920 6.071384 8.096799 8.810131 21 H 1.110157 2.153972 5.477031 7.068739 7.734158 22 H 2.169486 1.112087 2.957376 4.410731 5.534723 23 H 6.790763 5.432473 2.484669 1.767545 2.845694 24 H 7.620444 6.156993 4.178876 2.856373 1.760721 25 H 6.847374 5.490053 4.781131 4.219066 2.839931 26 H 4.393064 3.084559 4.121461 4.336561 3.820815 27 H 2.170264 1.111334 4.038994 5.110147 5.529710 28 H 1.109709 2.154576 4.722930 6.579381 7.735328 29 H 2.155566 3.375408 5.417440 7.689476 8.827932 30 H 3.383675 3.815081 4.729104 7.106325 8.142179 16 17 18 19 20 16 H 0.000000 17 H 2.840410 0.000000 18 H 5.477002 2.957384 0.000000 19 H 7.068762 4.410722 2.504619 0.000000 20 H 7.734217 5.534659 4.200829 2.241053 0.000000 21 H 6.700546 5.229982 4.816511 3.837063 2.221918 22 H 5.230187 4.403832 4.125966 4.715978 4.228101 23 H 4.228006 4.407992 4.729138 7.106350 8.142206 24 H 2.830516 3.860001 5.417440 7.689494 8.827951 25 H 1.760923 2.241918 4.722788 6.579300 7.735274 26 H 2.242708 1.763993 4.039047 5.110256 5.529780 27 H 4.525887 3.569128 4.121482 4.336659 3.820912 28 H 7.190912 5.810117 4.781205 4.219080 2.839893 29 H 8.178254 6.102439 4.178885 2.856372 1.760721 30 H 7.577807 5.127911 2.484679 1.767545 2.845694 21 22 23 24 25 21 H 0.000000 22 H 2.840465 0.000000 23 H 7.577798 5.127920 0.000000 24 H 8.178207 6.102496 2.238516 0.000000 25 H 7.190798 5.810169 3.837976 2.222519 0.000000 26 H 4.525801 3.569186 4.714466 4.222654 2.863130 27 H 2.242700 1.763993 5.754529 6.107462 5.200066 28 H 1.760923 2.241921 7.098744 8.160488 7.627200 29 H 2.830554 3.859908 7.717033 8.830469 8.160407 30 H 4.227992 4.407899 6.637521 7.717024 7.098629 26 27 28 29 30 26 H 0.000000 27 H 2.474534 0.000000 28 H 5.200057 2.863077 0.000000 29 H 6.107485 4.222663 2.222526 0.000000 30 H 5.754582 4.714490 3.838030 2.238521 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.745265 -0.023934 -0.079880 2 6 0 1.406684 -0.860299 -0.884760 3 6 0 2.893959 -0.974058 -0.935197 4 6 0 3.691952 -0.034463 -0.019873 5 6 0 2.929629 0.936596 0.895429 6 6 0 1.395141 0.923429 0.880218 7 6 0 -0.745265 0.023923 -0.079885 8 6 0 -1.406677 0.860320 -0.884738 9 6 0 -2.893951 0.974072 -0.935192 10 6 0 -3.691952 0.034471 -0.019882 11 6 0 -2.929637 -0.936574 0.895442 12 6 0 -1.395148 -0.923485 0.880164 13 1 0 0.873787 -1.521697 -1.567613 14 1 0 3.169526 -2.025119 -0.701982 15 1 0 4.356021 -0.655462 0.616582 16 1 0 3.263641 0.757106 1.938820 17 1 0 1.025271 1.948610 0.658996 18 1 0 -0.873773 1.521749 -1.567557 19 1 0 -3.169530 2.025131 -0.701979 20 1 0 -4.356033 0.655469 0.616565 21 1 0 -3.263593 -0.757006 1.938839 22 1 0 -1.025336 -1.948665 0.658841 23 1 0 3.217831 -0.812282 -1.986859 24 1 0 4.379331 0.561973 -0.655207 25 1 0 3.267113 1.967066 0.659432 26 1 0 1.022027 0.697300 1.902331 27 1 0 -1.021982 -0.697457 1.902280 28 1 0 -3.267181 -1.967040 0.659520 29 1 0 -4.379319 -0.561969 -0.655222 30 1 0 -3.217806 0.812297 -1.986860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2425032 0.4518998 0.4496757 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 399.9003567204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707110 0.707103 0.000159 -0.000159 Ang= 90.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.287994605998E-02 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0001 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 -0.000794758 -0.001307796 -0.000120113 2 6 -0.000162572 0.001254915 -0.000261053 3 6 0.000202396 -0.001016427 -0.000172593 4 6 0.000482354 0.000905972 0.000072141 5 6 -0.000498114 0.000634092 -0.000138882 6 6 0.000215808 0.000138333 0.000043458 7 6 0.000828084 0.001288192 0.000105728 8 6 -0.000868599 -0.000648794 0.000702985 9 6 0.000940699 0.000344443 -0.000317382 10 6 -0.000589281 -0.000843123 -0.000027008 11 6 -0.000563952 -0.000009578 0.000593199 12 6 -0.000063771 -0.000227810 -0.000108291 13 1 0.000438479 0.000048037 0.000258838 14 1 -0.000040655 0.000116863 0.000352350 15 1 -0.000135266 -0.000359529 -0.000051025 16 1 0.000217247 -0.000293865 -0.000045376 17 1 0.000060110 0.000092444 -0.000215391 18 1 -0.000047170 -0.000278058 -0.000426656 19 1 -0.000299839 0.000083579 -0.000206452 20 1 0.000263912 0.000283811 -0.000003671 21 1 0.000318677 -0.000020888 -0.000184516 22 1 0.000068329 -0.000168131 0.000160244 23 1 0.000031450 0.000143453 -0.000041763 24 1 -0.000267825 -0.000266065 0.000022771 25 1 0.000204494 -0.000336071 0.000076964 26 1 0.000034440 0.000201629 0.000251331 27 1 -0.000285207 -0.000053972 -0.000143434 28 1 0.000278013 0.000052061 -0.000283377 29 1 0.000109950 0.000358961 0.000045499 30 1 -0.000077433 -0.000116677 0.000061476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307796 RMS 0.000424356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842566 RMS 0.000204141 Search for a local minimum. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.97D-04 DEPred=-1.55D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 1.9410D+00 1.4191D+00 Trust test= 1.27D+00 RLast= 4.73D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00075 0.01888 0.01976 0.02080 0.02120 Eigenvalues --- 0.02122 0.02125 0.02137 0.02161 0.02163 Eigenvalues --- 0.02165 0.03808 0.03816 0.03906 0.03913 Eigenvalues --- 0.04574 0.04574 0.04974 0.04986 0.05832 Eigenvalues --- 0.06042 0.06046 0.06249 0.06563 0.06662 Eigenvalues --- 0.06765 0.06773 0.09572 0.09587 0.10178 Eigenvalues --- 0.10183 0.10189 0.10221 0.10633 0.10693 Eigenvalues --- 0.10697 0.10782 0.11251 0.11263 0.12809 Eigenvalues --- 0.12828 0.13360 0.13362 0.16000 0.17079 Eigenvalues --- 0.19801 0.21987 0.21991 0.22002 0.23554 Eigenvalues --- 0.25000 0.25145 0.25768 0.33640 0.34213 Eigenvalues --- 0.37157 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37247 0.37592 Eigenvalues --- 0.37925 0.38360 0.42082 0.42644 0.42861 Eigenvalues --- 0.45032 0.45522 0.45976 0.46440 0.46557 Eigenvalues --- 0.46564 0.46746 0.52090 0.70451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.67895818D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97590 -1.51408 0.43182 0.29542 -0.18906 Iteration 1 RMS(Cart)= 0.09308580 RMS(Int)= 0.00223573 Iteration 2 RMS(Cart)= 0.00367470 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52462 0.00057 0.00055 0.00026 0.00082 2.52543 R2 2.82931 0.00033 -0.00088 0.00158 0.00069 2.83000 R3 2.81815 -0.00004 -0.00171 0.00099 -0.00072 2.81743 R4 2.82036 -0.00037 -0.00105 -0.00029 -0.00134 2.81902 R5 2.05947 0.00024 -0.00112 0.00099 -0.00013 2.05933 R6 2.90148 0.00008 0.00117 0.00010 0.00128 2.90276 R7 2.10011 0.00035 0.00104 0.00028 0.00132 2.10144 R8 2.10181 0.00002 0.00042 -0.00045 -0.00003 2.10178 R9 2.90420 0.00003 0.00122 -0.00005 0.00117 2.90537 R10 2.09726 -0.00029 -0.00059 -0.00053 -0.00112 2.09613 R11 2.09740 -0.00028 -0.00061 -0.00045 -0.00106 2.09635 R12 2.90001 0.00010 0.00062 0.00012 0.00074 2.90075 R13 2.09789 -0.00034 -0.00087 -0.00057 -0.00143 2.09646 R14 2.09705 -0.00017 -0.00064 -0.00013 -0.00077 2.09628 R15 2.10154 0.00016 0.00042 0.00012 0.00054 2.10208 R16 2.10012 0.00012 0.00050 0.00010 0.00060 2.10072 R17 2.52462 0.00057 0.00055 0.00026 0.00082 2.52543 R18 2.82931 0.00033 -0.00088 0.00158 0.00069 2.83000 R19 2.82036 -0.00037 -0.00105 -0.00029 -0.00134 2.81902 R20 2.05947 0.00024 -0.00112 0.00099 -0.00013 2.05934 R21 2.90148 0.00008 0.00117 0.00010 0.00128 2.90276 R22 2.10011 0.00035 0.00104 0.00029 0.00132 2.10144 R23 2.10181 0.00002 0.00042 -0.00045 -0.00003 2.10178 R24 2.90420 0.00003 0.00122 -0.00005 0.00117 2.90537 R25 2.09726 -0.00029 -0.00059 -0.00053 -0.00113 2.09613 R26 2.09740 -0.00028 -0.00061 -0.00045 -0.00106 2.09634 R27 2.90001 0.00010 0.00062 0.00012 0.00074 2.90075 R28 2.09789 -0.00034 -0.00087 -0.00057 -0.00144 2.09646 R29 2.09705 -0.00017 -0.00064 -0.00013 -0.00076 2.09628 R30 2.10154 0.00016 0.00042 0.00012 0.00054 2.10208 R31 2.10012 0.00012 0.00050 0.00010 0.00060 2.10072 A1 2.17435 -0.00084 0.00023 -0.00345 -0.00321 2.17114 A2 2.11171 0.00033 0.00310 0.00032 0.00343 2.11514 A3 1.99713 0.00052 -0.00339 0.00313 -0.00024 1.99689 A4 2.16692 0.00064 -0.00091 0.00257 0.00165 2.16857 A5 2.11220 0.00013 -0.00039 0.00045 0.00006 2.11226 A6 2.00407 -0.00078 0.00131 -0.00302 -0.00171 2.00235 A7 2.03883 -0.00005 0.00109 -0.00009 0.00100 2.03983 A8 1.88819 0.00004 -0.00153 0.00000 -0.00153 1.88666 A9 1.88709 0.00012 0.00135 0.00059 0.00195 1.88904 A10 1.90159 -0.00006 -0.00199 -0.00019 -0.00218 1.89941 A11 1.90004 -0.00009 -0.00113 -0.00017 -0.00130 1.89874 A12 1.83774 0.00005 0.00242 -0.00015 0.00227 1.84001 A13 2.07592 -0.00014 -0.00045 -0.00090 -0.00136 2.07456 A14 1.88645 0.00001 -0.00074 -0.00005 -0.00080 1.88566 A15 1.88544 0.00004 -0.00063 0.00033 -0.00030 1.88514 A16 1.88474 0.00002 0.00009 -0.00005 0.00003 1.88477 A17 1.88449 -0.00001 -0.00045 -0.00044 -0.00089 1.88360 A18 1.83215 0.00012 0.00265 0.00142 0.00406 1.83621 A19 2.07678 0.00013 -0.00123 0.00046 -0.00077 2.07600 A20 1.88426 -0.00007 0.00034 -0.00051 -0.00017 1.88409 A21 1.88518 -0.00008 -0.00101 -0.00022 -0.00123 1.88395 A22 1.88470 -0.00005 0.00034 -0.00021 0.00013 1.88483 A23 1.88594 -0.00007 -0.00039 -0.00069 -0.00108 1.88485 A24 1.83228 0.00015 0.00247 0.00131 0.00378 1.83606 A25 2.03287 0.00026 0.00105 0.00131 0.00236 2.03523 A26 1.88744 -0.00001 0.00014 0.00055 0.00069 1.88813 A27 1.89157 0.00001 -0.00150 -0.00006 -0.00155 1.89002 A28 1.90353 -0.00020 -0.00150 -0.00141 -0.00292 1.90061 A29 1.90534 -0.00022 0.00083 -0.00120 -0.00037 1.90496 A30 1.83265 0.00016 0.00100 0.00082 0.00181 1.83445 A31 2.11171 0.00033 0.00310 0.00032 0.00343 2.11514 A32 1.99713 0.00052 -0.00339 0.00313 -0.00024 1.99689 A33 2.17435 -0.00084 0.00023 -0.00345 -0.00321 2.17114 A34 2.16692 0.00064 -0.00091 0.00257 0.00165 2.16857 A35 2.11220 0.00013 -0.00039 0.00045 0.00006 2.11226 A36 2.00407 -0.00078 0.00130 -0.00302 -0.00171 2.00235 A37 2.03883 -0.00005 0.00109 -0.00009 0.00100 2.03983 A38 1.88820 0.00004 -0.00154 0.00000 -0.00154 1.88666 A39 1.88708 0.00012 0.00136 0.00059 0.00196 1.88904 A40 1.90159 -0.00006 -0.00198 -0.00019 -0.00218 1.89941 A41 1.90005 -0.00009 -0.00113 -0.00017 -0.00130 1.89874 A42 1.83774 0.00005 0.00242 -0.00015 0.00227 1.84001 A43 2.07592 -0.00014 -0.00045 -0.00090 -0.00136 2.07456 A44 1.88645 0.00001 -0.00074 -0.00005 -0.00079 1.88566 A45 1.88545 0.00004 -0.00063 0.00033 -0.00030 1.88515 A46 1.88473 0.00002 0.00009 -0.00005 0.00004 1.88477 A47 1.88450 -0.00001 -0.00045 -0.00044 -0.00090 1.88360 A48 1.83215 0.00012 0.00265 0.00142 0.00406 1.83621 A49 2.07678 0.00013 -0.00123 0.00046 -0.00077 2.07601 A50 1.88426 -0.00007 0.00034 -0.00051 -0.00017 1.88409 A51 1.88518 -0.00008 -0.00101 -0.00022 -0.00123 1.88394 A52 1.88470 -0.00005 0.00034 -0.00021 0.00013 1.88483 A53 1.88594 -0.00007 -0.00039 -0.00069 -0.00109 1.88485 A54 1.83228 0.00015 0.00247 0.00131 0.00378 1.83606 A55 2.03287 0.00026 0.00105 0.00131 0.00236 2.03523 A56 1.88744 -0.00001 0.00014 0.00055 0.00069 1.88813 A57 1.89157 0.00001 -0.00151 -0.00006 -0.00156 1.89001 A58 1.90353 -0.00020 -0.00151 -0.00141 -0.00292 1.90061 A59 1.90533 -0.00022 0.00083 -0.00120 -0.00037 1.90496 A60 1.83265 0.00016 0.00100 0.00082 0.00181 1.83445 D1 0.00616 -0.00001 0.00146 -0.00076 0.00071 0.00687 D2 -3.13412 -0.00004 0.00084 -0.00119 -0.00032 -3.13443 D3 -3.13311 -0.00004 0.00628 -0.00069 0.00556 -3.12754 D4 0.00980 -0.00006 0.00566 -0.00112 0.00454 0.01434 D5 0.02633 0.00003 0.00356 0.00264 0.00619 0.03253 D6 2.17611 -0.00007 0.00244 0.00214 0.00457 2.18068 D7 -2.12921 0.00012 0.00292 0.00334 0.00625 -2.12296 D8 -3.11745 0.00005 -0.00094 0.00257 0.00164 -3.11581 D9 -0.96768 -0.00005 -0.00206 0.00208 0.00002 -0.96766 D10 1.01019 0.00014 -0.00158 0.00327 0.00170 1.01189 D11 -1.58297 -0.00009 -0.12693 -0.02397 -0.15095 -1.73392 D12 1.56072 -0.00011 -0.12264 -0.02390 -0.14655 1.41418 D13 1.56073 -0.00011 -0.12264 -0.02390 -0.14655 1.41418 D14 -1.57876 -0.00012 -0.11836 -0.02384 -0.14215 -1.72091 D15 -0.02792 0.00000 -0.00419 -0.00096 -0.00516 -0.03308 D16 2.12418 -0.00008 -0.00732 -0.00128 -0.00860 2.11558 D17 -2.17707 0.00005 -0.00458 -0.00115 -0.00574 -2.18281 D18 3.11243 0.00003 -0.00364 -0.00055 -0.00419 3.10824 D19 -1.01865 -0.00006 -0.00677 -0.00087 -0.00763 -1.02628 D20 0.96328 0.00008 -0.00403 -0.00075 -0.00477 0.95851 D21 0.01614 -0.00001 0.00182 0.00063 0.00244 0.01858 D22 2.17147 -0.00008 0.00093 -0.00017 0.00076 2.17223 D23 -2.13796 0.00008 0.00333 0.00162 0.00494 -2.13302 D24 -2.12906 0.00002 0.00471 0.00085 0.00555 -2.12351 D25 0.02626 -0.00004 0.00383 0.00005 0.00388 0.03014 D26 2.00002 0.00012 0.00622 0.00184 0.00806 2.00808 D27 2.15860 0.00004 0.00350 0.00121 0.00471 2.16331 D28 -1.96926 -0.00002 0.00262 0.00042 0.00304 -1.96622 D29 0.00449 0.00014 0.00502 0.00220 0.00722 0.01171 D30 0.01456 0.00002 0.00290 0.00120 0.00409 0.01864 D31 2.16855 -0.00001 0.00272 0.00081 0.00353 2.17208 D32 -2.14194 0.00009 0.00526 0.00198 0.00723 -2.13471 D33 -2.14161 0.00009 0.00418 0.00199 0.00617 -2.13544 D34 0.01238 0.00006 0.00401 0.00160 0.00561 0.01800 D35 1.98507 0.00016 0.00655 0.00277 0.00932 1.99439 D36 2.16913 -0.00005 0.00129 0.00059 0.00188 2.17101 D37 -1.96006 -0.00008 0.00112 0.00020 0.00132 -1.95874 D38 0.01263 0.00002 0.00366 0.00137 0.00503 0.01765 D39 -0.03506 -0.00003 -0.00549 -0.00277 -0.00826 -0.04332 D40 -2.17648 -0.00004 -0.00523 -0.00330 -0.00853 -2.18501 D41 2.11336 -0.00001 -0.00603 -0.00287 -0.00891 2.10445 D42 -2.18884 0.00001 -0.00532 -0.00224 -0.00756 -2.19640 D43 1.95292 0.00001 -0.00506 -0.00277 -0.00782 1.94510 D44 -0.04043 0.00004 -0.00586 -0.00234 -0.00821 -0.04863 D45 2.12106 -0.00011 -0.00816 -0.00332 -0.01148 2.10958 D46 -0.02036 -0.00011 -0.00790 -0.00385 -0.01175 -0.03210 D47 -2.01370 -0.00008 -0.00871 -0.00342 -0.01213 -2.02583 D48 -3.13312 -0.00004 0.00628 -0.00069 0.00557 -3.12755 D49 0.00980 -0.00006 0.00566 -0.00112 0.00453 0.01433 D50 0.00616 -0.00001 0.00146 -0.00076 0.00071 0.00687 D51 -3.13412 -0.00004 0.00083 -0.00118 -0.00032 -3.13444 D52 -3.11754 0.00005 -0.00096 0.00257 0.00162 -3.11592 D53 -0.96775 -0.00005 -0.00208 0.00207 -0.00001 -0.96776 D54 1.01011 0.00014 -0.00160 0.00327 0.00167 1.01178 D55 0.02624 0.00003 0.00354 0.00263 0.00617 0.03241 D56 2.17602 -0.00007 0.00242 0.00213 0.00455 2.18057 D57 -2.12930 0.00012 0.00290 0.00333 0.00623 -2.12307 D58 -0.02788 0.00000 -0.00419 -0.00095 -0.00515 -0.03303 D59 2.12423 -0.00008 -0.00731 -0.00127 -0.00859 2.11564 D60 -2.17702 0.00005 -0.00457 -0.00115 -0.00573 -2.18276 D61 3.11246 0.00003 -0.00363 -0.00055 -0.00417 3.10829 D62 -1.01861 -0.00006 -0.00675 -0.00087 -0.00761 -1.02623 D63 0.96332 0.00008 -0.00401 -0.00075 -0.00475 0.95857 D64 0.01616 -0.00001 0.00182 0.00063 0.00244 0.01860 D65 2.17147 -0.00008 0.00094 -0.00017 0.00077 2.17225 D66 -2.13796 0.00008 0.00334 0.00162 0.00495 -2.13301 D67 -2.12905 0.00002 0.00471 0.00085 0.00556 -2.12349 D68 0.02626 -0.00004 0.00384 0.00005 0.00389 0.03015 D69 2.00002 0.00012 0.00623 0.00184 0.00807 2.00809 D70 2.15861 0.00004 0.00351 0.00122 0.00472 2.16333 D71 -1.96926 -0.00002 0.00263 0.00042 0.00305 -1.96621 D72 0.00449 0.00014 0.00503 0.00221 0.00723 0.01172 D73 0.01445 0.00002 0.00288 0.00119 0.00406 0.01851 D74 2.16845 -0.00001 0.00271 0.00080 0.00351 2.17196 D75 -2.14205 0.00009 0.00525 0.00197 0.00721 -2.13483 D76 -2.14171 0.00009 0.00416 0.00198 0.00614 -2.13557 D77 0.01229 0.00006 0.00400 0.00159 0.00559 0.01788 D78 1.98498 0.00016 0.00653 0.00276 0.00929 1.99427 D79 2.16903 -0.00005 0.00127 0.00058 0.00185 2.17088 D80 -1.96016 -0.00008 0.00111 0.00019 0.00130 -1.95886 D81 0.01253 0.00002 0.00365 0.00136 0.00500 0.01753 D82 -0.03492 -0.00003 -0.00546 -0.00275 -0.00823 -0.04315 D83 -2.17634 -0.00004 -0.00521 -0.00329 -0.00849 -2.18484 D84 2.11349 -0.00001 -0.00601 -0.00286 -0.00888 2.10462 D85 -2.18870 0.00001 -0.00530 -0.00222 -0.00753 -2.19623 D86 1.95306 0.00001 -0.00504 -0.00276 -0.00780 1.94526 D87 -0.04029 0.00004 -0.00585 -0.00233 -0.00818 -0.04847 D88 2.12120 -0.00011 -0.00814 -0.00330 -0.01145 2.10975 D89 -0.02022 -0.00011 -0.00789 -0.00384 -0.01172 -0.03194 D90 -2.01356 -0.00008 -0.00869 -0.00341 -0.01210 -2.02567 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.318032 0.001800 NO RMS Displacement 0.094023 0.001200 NO Predicted change in Energy=-3.765382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801086 0.190707 0.010554 2 6 0 -0.599770 0.252998 0.592727 3 6 0 0.220915 1.494627 0.693654 4 6 0 -0.353697 2.761587 0.042380 5 6 0 -1.728269 2.686088 -0.642184 6 6 0 -2.491771 1.354475 -0.630786 7 6 0 -2.571160 -1.085081 -0.036241 8 6 0 -2.576037 -1.850730 -1.131560 9 6 0 -3.334636 -3.128858 -1.259109 10 6 0 -4.120081 -3.596272 -0.024554 11 6 0 -4.100996 -2.723916 1.241307 12 6 0 -3.318502 -1.403467 1.221864 13 1 0 -0.144744 -0.631591 1.037717 14 1 0 0.408392 1.698187 1.770702 15 1 0 -0.399453 3.555056 0.816133 16 1 0 -2.380392 3.458929 -0.185881 17 1 0 -2.743797 1.074729 -1.677494 18 1 0 -2.005670 -1.568943 -2.016343 19 1 0 -4.037433 -3.029479 -2.115156 20 1 0 -5.178002 -3.740933 -0.324987 21 1 0 -5.151563 -2.495695 1.515143 22 1 0 -2.593951 -1.401600 2.065899 23 1 0 1.221015 1.287503 0.253290 24 1 0 0.380407 3.126112 -0.705179 25 1 0 -1.601515 2.999397 -1.698749 26 1 0 -3.471413 1.500195 -0.125967 27 1 0 -4.014860 -0.563812 1.435969 28 1 0 -3.710464 -3.341419 2.076012 29 1 0 -3.755255 -4.606816 0.251731 30 1 0 -2.620838 -3.929288 -1.553768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336401 0.000000 3 C 2.501065 1.491762 0.000000 4 C 2.950487 2.580010 1.536075 0.000000 5 C 2.580368 2.952701 2.646387 1.537458 0.000000 6 C 1.497571 2.507968 3.021995 2.646597 1.535011 7 C 1.490919 2.464232 3.870830 4.440741 3.911438 8 C 2.464231 3.362212 4.727131 5.252656 4.641219 9 C 3.870831 4.727128 6.150760 6.728834 6.064207 10 C 4.440741 5.252667 6.728843 7.390027 6.750576 11 C 3.911440 4.641256 6.064235 6.750586 6.200444 12 C 2.512213 3.245180 4.604935 5.246801 4.767387 13 H 2.115350 1.089753 2.184695 3.542318 4.041858 14 H 3.201939 2.119572 1.112032 2.167648 3.370948 15 H 3.732610 3.315663 2.155278 1.109225 2.155818 16 H 3.324976 3.748979 3.376221 2.155431 1.109396 17 H 2.125959 3.228931 3.819447 3.393528 2.167865 18 H 2.691938 3.478975 4.656955 5.071572 4.480017 19 H 4.459763 5.470358 6.818393 7.194534 6.337949 20 H 5.193644 6.144420 7.589271 8.105038 7.301223 21 H 4.550411 5.396757 6.742480 7.268257 6.574486 22 H 2.718184 2.980720 4.265520 5.142519 4.979188 23 H 3.224124 2.121479 1.112214 2.167285 3.384700 24 H 3.726632 3.301529 2.154974 1.109338 2.155019 25 H 3.293977 3.714440 3.362912 2.155257 1.109305 26 H 2.126827 3.212220 3.782209 3.367433 2.170569 27 H 2.738960 3.611243 4.767599 5.138529 4.484314 28 H 4.515280 4.979597 6.383886 7.256048 6.902791 29 H 5.185862 5.804409 7.296084 8.118361 7.621955 30 H 4.482572 5.116999 6.522678 7.242612 6.737274 6 7 8 9 10 6 C 0.000000 7 C 2.512213 0.000000 8 C 3.245183 1.336401 0.000000 9 C 4.604941 2.501065 1.491762 0.000000 10 C 5.246790 2.950487 2.580010 1.536074 0.000000 11 C 4.767348 2.580369 2.952703 2.646388 1.537458 12 C 3.423746 1.497571 2.507969 3.021997 2.646599 13 H 3.498127 2.691939 3.478972 4.656948 5.071593 14 H 3.781036 4.459749 5.470352 6.818386 7.194534 15 H 3.363619 5.193623 6.144392 7.589245 8.105019 16 H 2.153851 4.550474 5.396764 6.742503 7.268316 17 H 1.112372 2.718141 2.980687 4.265475 5.142433 18 H 3.271458 2.115350 1.089753 2.184694 3.542318 19 H 4.879700 3.201957 2.119573 1.112032 2.167648 20 H 5.768234 3.732633 3.315667 2.155276 1.109226 21 H 5.148136 3.324921 3.748913 3.376180 2.155433 22 H 3.857266 2.125958 3.228899 3.819387 3.393472 23 H 3.817179 4.482586 5.117022 6.522695 7.242635 24 H 3.375447 5.185882 5.804422 7.296097 8.118380 25 H 2.153804 4.515208 4.979471 6.383769 7.255960 26 H 1.111654 2.739007 3.611318 4.767688 5.138583 27 H 3.204856 2.126827 3.212254 3.782276 3.367494 28 H 5.555482 3.294038 3.714512 3.362955 2.155253 29 H 6.157289 3.726611 3.301524 2.154975 1.109337 30 H 5.365324 3.224108 2.121479 1.112215 2.167285 11 12 13 14 15 11 C 0.000000 12 C 1.535011 0.000000 13 H 4.480089 3.271458 0.000000 14 H 6.337968 4.879674 2.504215 0.000000 15 H 7.301211 5.768224 4.200236 2.238699 0.000000 16 H 6.574566 5.148271 4.819509 3.834808 2.222025 17 H 4.979065 3.857203 4.127829 4.713284 4.226837 18 H 4.041861 3.498128 3.697155 5.553696 6.071097 19 H 3.370943 3.781069 5.553693 7.564131 8.073628 20 H 2.155816 3.363664 6.071133 8.073645 8.795916 21 H 1.109397 2.153854 5.363865 6.969007 7.725461 22 H 2.167868 1.112372 2.765626 4.325493 5.562929 23 H 6.737318 5.365321 2.482649 1.769620 2.843326 24 H 7.621982 6.157313 4.175380 2.858275 1.762545 25 H 6.902728 5.555469 4.774359 4.215443 2.842242 26 H 4.484298 3.204885 4.118908 4.323129 3.814046 27 H 2.170566 1.111654 3.891143 4.979342 5.515473 28 H 1.109305 2.153801 4.597345 6.515814 7.753158 29 H 2.155020 3.375405 5.427336 7.706900 8.842857 30 H 3.384706 3.817151 4.870487 7.203944 8.158823 16 17 18 19 20 16 H 0.000000 17 H 2.835733 0.000000 18 H 5.363815 2.765620 0.000000 19 H 6.969027 4.325456 2.504195 0.000000 20 H 7.725541 5.562843 4.200228 2.238698 0.000000 21 H 6.784572 5.360801 4.819430 3.834746 2.222025 22 H 5.361051 4.490840 4.127806 4.713263 4.226835 23 H 4.228250 4.415080 4.870525 7.203968 8.158859 24 H 2.828860 3.861893 5.427344 7.706922 8.842893 25 H 1.762552 2.238216 4.597167 6.515708 7.753098 26 H 2.242890 1.765696 3.891213 4.979478 5.515567 27 H 4.635120 3.740864 4.118931 4.323252 3.814179 28 H 7.289032 5.875850 4.774449 4.215460 2.842195 29 H 8.193778 6.084809 4.175390 2.858280 1.762545 30 H 7.517625 5.007056 2.482667 1.769620 2.843320 21 22 23 24 25 21 H 0.000000 22 H 2.835798 0.000000 23 H 7.517620 5.007074 0.000000 24 H 8.193731 6.084888 2.237357 0.000000 25 H 7.288894 5.875907 3.835064 2.220642 0.000000 26 H 4.635006 3.740940 4.712532 4.220854 2.866665 27 H 2.242885 1.765696 5.678070 6.125229 5.324204 28 H 1.762551 2.238214 7.004907 8.142433 7.674792 29 H 2.828907 3.861767 7.714030 8.821426 8.142325 30 H 4.228235 4.414965 6.726084 7.714029 7.004764 26 27 28 29 30 26 H 0.000000 27 H 2.644827 0.000000 28 H 5.324198 2.866602 0.000000 29 H 6.125260 4.220864 2.220639 0.000000 30 H 5.678150 4.712563 3.835125 2.237359 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.745026 -0.025442 -0.078306 2 6 0 1.406959 -0.920105 -0.818163 3 6 0 2.893165 -1.042875 -0.856542 4 6 0 3.694817 -0.038101 -0.015525 5 6 0 2.933788 1.002137 0.822638 6 6 0 1.398899 0.986674 0.810957 7 6 0 -0.745025 0.025425 -0.078315 8 6 0 -1.406949 0.920111 -0.818152 9 6 0 -2.893154 1.042876 -0.856556 10 6 0 -3.694817 0.038113 -0.015537 11 6 0 -2.933799 -1.002092 0.822676 12 6 0 -1.398910 -0.986725 0.810903 13 1 0 0.874524 -1.628622 -1.452260 14 1 0 3.162983 -2.073537 -0.537874 15 1 0 4.355275 -0.611149 0.666965 16 1 0 3.269471 0.904699 1.875530 17 1 0 1.030677 1.994851 0.518788 18 1 0 -0.874505 1.628655 -1.452211 19 1 0 -3.162981 2.073543 -0.537911 20 1 0 -4.355297 0.611173 0.666923 21 1 0 -3.269416 -0.904546 1.875580 22 1 0 -1.030764 -1.994899 0.518630 23 1 0 3.221508 -0.965427 -1.916359 24 1 0 4.381462 0.507226 -0.695062 25 1 0 3.268783 2.010089 0.502687 26 1 0 1.027940 0.831893 1.847397 27 1 0 -1.027882 -0.832050 1.847334 28 1 0 -3.268870 -2.010052 0.502830 29 1 0 -4.381439 -0.507237 -0.695075 30 1 0 -3.221479 0.965409 -1.916378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2434254 0.4574506 0.4432695 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 399.8527304432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000000 0.000248 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.283369390138E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0001 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 -0.000367921 -0.000826425 -0.000057104 2 6 -0.000629633 0.000628220 -0.000478251 3 6 0.000239207 -0.000217290 0.000011589 4 6 0.000002708 0.000138324 0.000049270 5 6 0.000080187 -0.000053454 0.000072898 6 6 0.000015618 0.000240111 -0.000071358 7 6 0.000553981 0.000716882 -0.000022927 8 6 -0.000408721 -0.000017753 0.000923247 9 6 0.000234165 -0.000060998 -0.000214537 10 6 -0.000133245 -0.000061574 0.000006613 11 6 0.000024181 -0.000007858 -0.000118264 12 6 -0.000139150 -0.000167429 0.000124734 13 1 0.000420062 -0.000075716 0.000237446 14 1 0.000085070 0.000014362 0.000069085 15 1 -0.000029513 -0.000098154 -0.000035420 16 1 0.000039517 -0.000042002 -0.000066816 17 1 -0.000089703 0.000055764 0.000005186 18 1 0.000054475 -0.000203251 -0.000440751 19 1 -0.000023737 -0.000050508 -0.000095474 20 1 0.000086495 0.000064552 0.000011395 21 1 0.000082151 -0.000029171 0.000014120 22 1 -0.000073093 0.000039958 0.000064421 23 1 -0.000012087 0.000052249 0.000089855 24 1 -0.000096794 -0.000034302 0.000017065 25 1 0.000084563 -0.000103794 -0.000015226 26 1 0.000103264 0.000073611 0.000150239 27 1 -0.000109109 -0.000070135 -0.000147257 28 1 0.000113908 -0.000013275 -0.000069496 29 1 -0.000012533 0.000098663 0.000029989 30 1 -0.000094310 0.000010392 -0.000044268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923247 RMS 0.000231176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590058 RMS 0.000122468 Search for a local minimum. Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -4.63D-05 DEPred=-3.77D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 2.3867D+00 8.9791D-01 Trust test= 1.23D+00 RLast= 2.99D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00118 0.01887 0.01932 0.01984 0.02080 Eigenvalues --- 0.02124 0.02125 0.02141 0.02160 0.02161 Eigenvalues --- 0.02163 0.03808 0.03818 0.03906 0.03922 Eigenvalues --- 0.04581 0.04581 0.04932 0.04983 0.05371 Eigenvalues --- 0.06048 0.06053 0.06255 0.06553 0.06666 Eigenvalues --- 0.06768 0.06776 0.09561 0.09572 0.10159 Eigenvalues --- 0.10166 0.10175 0.10205 0.10549 0.10646 Eigenvalues --- 0.10697 0.10719 0.11252 0.11265 0.12811 Eigenvalues --- 0.12832 0.13353 0.13354 0.16000 0.16116 Eigenvalues --- 0.17732 0.21993 0.21996 0.22008 0.22276 Eigenvalues --- 0.23554 0.24999 0.25874 0.33640 0.34009 Eigenvalues --- 0.36590 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37242 0.37261 Eigenvalues --- 0.37891 0.38449 0.42092 0.42639 0.42705 Eigenvalues --- 0.45011 0.45523 0.45975 0.46373 0.46553 Eigenvalues --- 0.46564 0.46745 0.51917 0.70215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.34706403D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30173 -0.67966 0.24188 0.02694 0.10911 Iteration 1 RMS(Cart)= 0.05765772 RMS(Int)= 0.00084889 Iteration 2 RMS(Cart)= 0.00136260 RMS(Int)= 0.00001061 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52543 0.00010 -0.00001 0.00080 0.00079 2.52622 R2 2.83000 0.00015 0.00096 -0.00008 0.00088 2.83087 R3 2.81743 -0.00029 -0.00067 -0.00128 -0.00195 2.81548 R4 2.81902 -0.00003 -0.00040 -0.00006 -0.00046 2.81856 R5 2.05933 0.00033 0.00125 0.00048 0.00174 2.06107 R6 2.90276 -0.00011 -0.00020 -0.00001 -0.00022 2.90254 R7 2.10144 0.00008 0.00072 -0.00018 0.00054 2.10197 R8 2.10178 -0.00006 0.00011 -0.00023 -0.00013 2.10165 R9 2.90537 -0.00011 -0.00031 0.00012 -0.00018 2.90519 R10 2.09613 -0.00009 -0.00049 -0.00004 -0.00053 2.09560 R11 2.09635 -0.00009 -0.00047 -0.00003 -0.00051 2.09584 R12 2.90075 -0.00003 0.00030 0.00005 0.00036 2.90111 R13 2.09646 -0.00008 -0.00053 0.00005 -0.00047 2.09598 R14 2.09628 -0.00001 -0.00016 0.00007 -0.00009 2.09619 R15 2.10208 0.00000 0.00042 -0.00030 0.00012 2.10219 R16 2.10072 -0.00001 0.00018 -0.00017 0.00002 2.10074 R17 2.52543 0.00010 -0.00001 0.00080 0.00079 2.52622 R18 2.83000 0.00015 0.00096 -0.00008 0.00088 2.83087 R19 2.81902 -0.00003 -0.00040 -0.00006 -0.00046 2.81856 R20 2.05934 0.00033 0.00125 0.00048 0.00174 2.06107 R21 2.90276 -0.00011 -0.00020 -0.00001 -0.00022 2.90254 R22 2.10144 0.00008 0.00072 -0.00018 0.00054 2.10197 R23 2.10178 -0.00006 0.00011 -0.00023 -0.00013 2.10165 R24 2.90537 -0.00011 -0.00031 0.00012 -0.00018 2.90519 R25 2.09613 -0.00009 -0.00049 -0.00004 -0.00053 2.09560 R26 2.09634 -0.00009 -0.00047 -0.00003 -0.00051 2.09584 R27 2.90075 -0.00003 0.00030 0.00005 0.00036 2.90111 R28 2.09646 -0.00008 -0.00053 0.00005 -0.00047 2.09598 R29 2.09628 0.00000 -0.00016 0.00007 -0.00009 2.09619 R30 2.10208 0.00000 0.00042 -0.00030 0.00012 2.10219 R31 2.10072 -0.00001 0.00018 -0.00017 0.00002 2.10074 A1 2.17114 -0.00042 -0.00385 -0.00095 -0.00478 2.16636 A2 2.11514 0.00002 -0.00060 -0.00024 -0.00082 2.11433 A3 1.99689 0.00040 0.00441 0.00118 0.00561 2.00249 A4 2.16857 0.00045 0.00396 0.00047 0.00443 2.17301 A5 2.11226 0.00014 0.00180 -0.00033 0.00147 2.11373 A6 2.00235 -0.00059 -0.00576 -0.00014 -0.00590 1.99645 A7 2.03983 -0.00019 -0.00107 0.00014 -0.00092 2.03891 A8 1.88666 0.00007 0.00096 -0.00012 0.00083 1.88749 A9 1.88904 0.00008 0.00067 -0.00020 0.00047 1.88952 A10 1.89941 0.00006 0.00012 0.00025 0.00037 1.89978 A11 1.89874 0.00004 -0.00018 0.00011 -0.00008 1.89867 A12 1.84001 -0.00007 -0.00045 -0.00023 -0.00067 1.83933 A13 2.07456 -0.00004 -0.00095 -0.00036 -0.00129 2.07327 A14 1.88566 0.00001 0.00015 0.00004 0.00018 1.88584 A15 1.88514 0.00003 0.00036 0.00000 0.00036 1.88550 A16 1.88477 0.00000 -0.00012 0.00013 0.00001 1.88478 A17 1.88360 -0.00002 -0.00034 0.00008 -0.00027 1.88333 A18 1.83621 0.00002 0.00116 0.00018 0.00134 1.83756 A19 2.07600 0.00020 0.00126 0.00014 0.00141 2.07742 A20 1.88409 -0.00008 -0.00076 -0.00007 -0.00084 1.88325 A21 1.88395 -0.00005 -0.00049 0.00016 -0.00032 1.88363 A22 1.88483 -0.00006 -0.00040 -0.00025 -0.00064 1.88418 A23 1.88485 -0.00007 -0.00066 -0.00012 -0.00079 1.88407 A24 1.83606 0.00005 0.00107 0.00015 0.00122 1.83729 A25 2.03523 0.00000 0.00071 0.00047 0.00119 2.03642 A26 1.88813 0.00004 -0.00035 0.00020 -0.00017 1.88796 A27 1.89002 0.00001 0.00160 -0.00115 0.00046 1.89047 A28 1.90061 -0.00003 -0.00089 0.00003 -0.00085 1.89976 A29 1.90496 -0.00005 -0.00250 0.00019 -0.00233 1.90264 A30 1.83445 0.00004 0.00157 0.00025 0.00182 1.83628 A31 2.11514 0.00002 -0.00060 -0.00023 -0.00081 2.11433 A32 1.99689 0.00040 0.00441 0.00118 0.00561 2.00249 A33 2.17114 -0.00042 -0.00385 -0.00095 -0.00478 2.16636 A34 2.16857 0.00045 0.00396 0.00047 0.00443 2.17301 A35 2.11226 0.00014 0.00180 -0.00033 0.00147 2.11373 A36 2.00235 -0.00059 -0.00576 -0.00014 -0.00590 1.99645 A37 2.03983 -0.00019 -0.00107 0.00014 -0.00092 2.03891 A38 1.88666 0.00007 0.00096 -0.00012 0.00083 1.88749 A39 1.88904 0.00008 0.00067 -0.00020 0.00047 1.88951 A40 1.89941 0.00006 0.00012 0.00025 0.00037 1.89978 A41 1.89874 0.00004 -0.00018 0.00011 -0.00008 1.89867 A42 1.84001 -0.00007 -0.00045 -0.00023 -0.00067 1.83933 A43 2.07456 -0.00004 -0.00095 -0.00036 -0.00129 2.07327 A44 1.88566 0.00001 0.00015 0.00004 0.00018 1.88583 A45 1.88515 0.00003 0.00036 0.00000 0.00036 1.88550 A46 1.88477 0.00000 -0.00011 0.00013 0.00001 1.88478 A47 1.88360 -0.00002 -0.00034 0.00008 -0.00027 1.88333 A48 1.83621 0.00002 0.00116 0.00018 0.00134 1.83756 A49 2.07601 0.00020 0.00126 0.00014 0.00141 2.07742 A50 1.88409 -0.00008 -0.00076 -0.00007 -0.00084 1.88325 A51 1.88394 -0.00005 -0.00049 0.00016 -0.00032 1.88362 A52 1.88483 -0.00006 -0.00040 -0.00025 -0.00064 1.88419 A53 1.88485 -0.00007 -0.00066 -0.00012 -0.00079 1.88406 A54 1.83606 0.00005 0.00107 0.00015 0.00122 1.83728 A55 2.03523 0.00000 0.00071 0.00047 0.00119 2.03642 A56 1.88813 0.00004 -0.00035 0.00020 -0.00017 1.88796 A57 1.89001 0.00001 0.00160 -0.00115 0.00046 1.89047 A58 1.90061 -0.00003 -0.00089 0.00003 -0.00085 1.89976 A59 1.90496 -0.00005 -0.00250 0.00018 -0.00233 1.90263 A60 1.83445 0.00004 0.00157 0.00025 0.00182 1.83628 D1 0.00687 -0.00001 -0.00149 -0.00098 -0.00246 0.00441 D2 -3.13443 0.00000 -0.00324 0.00017 -0.00305 -3.13749 D3 -3.12754 -0.00005 -0.00642 -0.00023 -0.00669 -3.13423 D4 0.01434 -0.00004 -0.00816 0.00092 -0.00728 0.00706 D5 0.03253 0.00004 -0.00156 0.00244 0.00087 0.03340 D6 2.18068 0.00002 -0.00252 0.00298 0.00046 2.18114 D7 -2.12296 0.00009 -0.00006 0.00279 0.00273 -2.12023 D8 -3.11581 0.00007 0.00313 0.00173 0.00483 -3.11098 D9 -0.96766 0.00005 0.00217 0.00227 0.00442 -0.96323 D10 1.01189 0.00012 0.00463 0.00209 0.00670 1.01858 D11 -1.73392 0.00010 0.09571 -0.00050 0.09519 -1.63873 D12 1.41418 0.00007 0.09119 0.00018 0.09137 1.50554 D13 1.41418 0.00007 0.09119 0.00018 0.09137 1.50555 D14 -1.72091 0.00004 0.08666 0.00087 0.08755 -1.63336 D15 -0.03308 -0.00001 0.00303 -0.00052 0.00249 -0.03059 D16 2.11558 0.00000 0.00319 -0.00019 0.00300 2.11858 D17 -2.18281 0.00000 0.00349 -0.00061 0.00287 -2.17994 D18 3.10824 -0.00002 0.00466 -0.00160 0.00305 3.11129 D19 -1.02628 -0.00001 0.00483 -0.00127 0.00356 -1.02273 D20 0.95851 -0.00001 0.00513 -0.00169 0.00343 0.96194 D21 0.01858 0.00000 -0.00150 0.00040 -0.00109 0.01749 D22 2.17223 -0.00001 -0.00224 0.00034 -0.00189 2.17034 D23 -2.13302 0.00003 -0.00063 0.00057 -0.00007 -2.13309 D24 -2.12351 -0.00001 -0.00209 0.00026 -0.00184 -2.12535 D25 0.03014 -0.00003 -0.00283 0.00020 -0.00264 0.02751 D26 2.00808 0.00002 -0.00122 0.00042 -0.00081 2.00727 D27 2.16331 0.00001 -0.00153 0.00034 -0.00119 2.16212 D28 -1.96622 0.00000 -0.00227 0.00028 -0.00200 -1.96822 D29 0.01171 0.00004 -0.00067 0.00050 -0.00017 0.01154 D30 0.01864 0.00002 -0.00135 0.00106 -0.00030 0.01835 D31 2.17208 0.00002 -0.00162 0.00077 -0.00085 2.17123 D32 -2.13471 0.00002 -0.00098 0.00099 0.00000 -2.13471 D33 -2.13544 0.00002 -0.00074 0.00117 0.00042 -2.13503 D34 0.01800 0.00003 -0.00101 0.00087 -0.00014 0.01786 D35 1.99439 0.00002 -0.00037 0.00109 0.00071 1.99510 D36 2.17101 0.00001 -0.00187 0.00086 -0.00101 2.16999 D37 -1.95874 0.00001 -0.00214 0.00057 -0.00157 -1.96031 D38 0.01765 0.00001 -0.00150 0.00079 -0.00072 0.01693 D39 -0.04332 -0.00004 0.00283 -0.00240 0.00042 -0.04291 D40 -2.18501 -0.00006 0.00351 -0.00303 0.00047 -2.18454 D41 2.10445 -0.00006 0.00345 -0.00344 0.00000 2.10444 D42 -2.19640 -0.00003 0.00327 -0.00219 0.00107 -2.19533 D43 1.94510 -0.00005 0.00395 -0.00282 0.00112 1.94622 D44 -0.04863 -0.00005 0.00389 -0.00323 0.00065 -0.04798 D45 2.10958 -0.00003 0.00254 -0.00218 0.00035 2.10993 D46 -0.03210 -0.00005 0.00322 -0.00281 0.00040 -0.03170 D47 -2.02583 -0.00005 0.00316 -0.00323 -0.00007 -2.02590 D48 -3.12755 -0.00005 -0.00642 -0.00023 -0.00670 -3.13425 D49 0.01433 -0.00004 -0.00816 0.00092 -0.00728 0.00705 D50 0.00687 -0.00001 -0.00150 -0.00098 -0.00247 0.00440 D51 -3.13444 0.00000 -0.00323 0.00017 -0.00305 -3.13749 D52 -3.11592 0.00007 0.00313 0.00173 0.00483 -3.11109 D53 -0.96776 0.00005 0.00218 0.00227 0.00442 -0.96334 D54 1.01178 0.00012 0.00464 0.00208 0.00670 1.01848 D55 0.03241 0.00004 -0.00156 0.00243 0.00087 0.03328 D56 2.18057 0.00002 -0.00252 0.00297 0.00046 2.18103 D57 -2.12307 0.00009 -0.00005 0.00279 0.00273 -2.12034 D58 -0.03303 -0.00001 0.00303 -0.00052 0.00250 -0.03053 D59 2.11564 0.00000 0.00320 -0.00019 0.00301 2.11864 D60 -2.18276 0.00000 0.00349 -0.00061 0.00288 -2.17988 D61 3.10829 -0.00002 0.00465 -0.00160 0.00304 3.11134 D62 -1.02623 -0.00001 0.00482 -0.00127 0.00355 -1.02267 D63 0.95857 -0.00001 0.00512 -0.00169 0.00342 0.96199 D64 0.01860 0.00000 -0.00150 0.00041 -0.00109 0.01751 D65 2.17225 -0.00001 -0.00224 0.00035 -0.00189 2.17035 D66 -2.13301 0.00003 -0.00063 0.00057 -0.00007 -2.13307 D67 -2.12349 -0.00001 -0.00209 0.00026 -0.00184 -2.12533 D68 0.03015 -0.00003 -0.00283 0.00020 -0.00264 0.02752 D69 2.00809 0.00002 -0.00123 0.00042 -0.00081 2.00728 D70 2.16333 0.00001 -0.00153 0.00034 -0.00119 2.16213 D71 -1.96621 0.00000 -0.00227 0.00028 -0.00199 -1.96821 D72 0.01172 0.00004 -0.00067 0.00050 -0.00017 0.01155 D73 0.01851 0.00002 -0.00135 0.00105 -0.00031 0.01821 D74 2.17196 0.00002 -0.00161 0.00076 -0.00086 2.17110 D75 -2.13483 0.00002 -0.00098 0.00098 -0.00001 -2.13484 D76 -2.13557 0.00002 -0.00074 0.00116 0.00041 -2.13516 D77 0.01788 0.00003 -0.00100 0.00086 -0.00014 0.01773 D78 1.99427 0.00002 -0.00037 0.00108 0.00071 1.99497 D79 2.17088 0.00001 -0.00187 0.00085 -0.00102 2.16986 D80 -1.95886 0.00001 -0.00213 0.00056 -0.00157 -1.96043 D81 0.01753 0.00001 -0.00150 0.00078 -0.00073 0.01681 D82 -0.04315 -0.00004 0.00283 -0.00239 0.00043 -0.04272 D83 -2.18484 -0.00006 0.00350 -0.00301 0.00048 -2.18436 D84 2.10462 -0.00006 0.00344 -0.00343 0.00000 2.10462 D85 -2.19623 -0.00003 0.00327 -0.00218 0.00108 -2.19516 D86 1.94526 -0.00005 0.00394 -0.00281 0.00113 1.94639 D87 -0.04847 -0.00005 0.00388 -0.00322 0.00065 -0.04781 D88 2.10975 -0.00003 0.00254 -0.00217 0.00036 2.11011 D89 -0.03194 -0.00005 0.00321 -0.00280 0.00041 -0.03153 D90 -2.02567 -0.00005 0.00315 -0.00321 -0.00006 -2.02573 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.195686 0.001800 NO RMS Displacement 0.057897 0.001200 NO Predicted change in Energy=-7.638190D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805061 0.192490 0.010891 2 6 0 -0.580394 0.243160 0.544469 3 6 0 0.250753 1.478224 0.636312 4 6 0 -0.344630 2.760472 0.035874 5 6 0 -1.746721 2.702302 -0.592013 6 6 0 -2.515096 1.373312 -0.576998 7 6 0 -2.573945 -1.082890 -0.033683 8 6 0 -2.535457 -1.876140 -1.109022 9 6 0 -3.280694 -3.161709 -1.237699 10 6 0 -4.112785 -3.604777 -0.025064 11 6 0 -4.147271 -2.702077 1.218892 12 6 0 -3.370320 -1.378128 1.200306 13 1 0 -0.107694 -0.649425 0.956065 14 1 0 0.485540 1.658824 1.708462 15 1 0 -0.355621 3.537449 0.827040 16 1 0 -2.376054 3.466791 -0.092310 17 1 0 -2.810617 1.117257 -1.618445 18 1 0 -1.934775 -1.614570 -1.980990 19 1 0 -3.948544 -3.087732 -2.124124 20 1 0 -5.157098 -3.761386 -0.363651 21 1 0 -5.208742 -2.472489 1.444227 22 1 0 -2.680304 -1.354079 2.072550 23 1 0 1.230182 1.276145 0.149738 24 1 0 0.358590 3.137513 -0.734423 25 1 0 -1.662768 3.036736 -1.646317 26 1 0 -3.471770 1.514266 -0.028635 27 1 0 -4.080371 -0.539157 1.366892 28 1 0 -3.787415 -3.297511 2.082846 29 1 0 -3.754325 -4.605934 0.289939 30 1 0 -2.551216 -3.964247 -1.484005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336818 0.000000 3 C 2.504124 1.491517 0.000000 4 C 2.954322 2.578975 1.535959 0.000000 5 C 2.581871 2.949456 2.645195 1.537363 0.000000 6 C 1.498034 2.505594 3.022094 2.647781 1.535200 7 C 1.489887 2.463111 3.871320 4.443660 3.914552 8 C 2.463111 3.323814 4.696905 5.254396 4.674563 9 C 3.871320 4.696901 6.124705 6.731618 6.095622 10 C 4.443660 5.254405 6.731626 7.397236 6.760099 11 C 3.914554 4.674599 6.095649 6.760107 6.184604 12 C 2.516263 3.292777 4.646397 5.257253 4.743247 13 H 2.117363 1.090672 2.181196 3.539815 4.039435 14 H 3.206047 2.120188 1.112316 2.168032 3.371056 15 H 3.735736 3.314016 2.155104 1.108944 2.155537 16 H 3.325317 3.744554 3.374228 2.154530 1.109147 17 H 2.126282 3.227404 3.819190 3.393820 2.167442 18 H 2.692560 3.415180 4.603497 5.073194 4.538723 19 H 4.462361 5.436972 6.789850 7.201061 6.381214 20 H 5.197073 6.148764 7.595940 8.115054 7.311778 21 H 4.554295 5.441132 6.787263 7.281959 6.550597 22 H 2.721830 3.048906 4.321552 5.151015 4.942236 23 H 3.225878 2.121569 1.112147 2.167078 3.383205 24 H 3.729617 3.300687 2.154945 1.109070 2.154536 25 H 3.294894 3.711488 3.361685 2.154896 1.109258 26 H 2.127575 3.210017 3.781618 3.366926 2.169013 27 H 2.747923 3.679434 4.833447 5.158965 4.448628 28 H 4.516949 5.018759 6.419260 7.262370 6.878739 29 H 5.186749 5.801063 7.292297 8.121238 7.630113 30 H 4.479947 5.069627 6.478215 7.238846 6.773901 6 7 8 9 10 6 C 0.000000 7 C 2.516264 0.000000 8 C 3.292781 1.336818 0.000000 9 C 4.646406 2.504124 1.491517 0.000000 10 C 5.257244 2.954322 2.578975 1.535959 0.000000 11 C 4.743207 2.581872 2.949458 2.645196 1.537363 12 C 3.385357 1.498034 2.505595 3.022096 2.647782 13 H 3.498190 2.692561 3.415178 4.603487 5.073211 14 H 3.782679 4.462344 5.436967 6.789839 7.201056 15 H 3.364244 5.197051 6.148737 7.595914 8.115032 16 H 2.153349 4.554361 5.441142 6.787290 7.282021 17 H 1.112434 2.721789 3.048877 4.321515 5.150933 18 H 3.351926 2.117363 1.090672 2.181196 3.539816 19 H 4.934500 3.206066 2.120189 1.112316 2.168032 20 H 5.778479 3.735760 3.314021 2.155103 1.108944 21 H 5.111875 3.325260 3.744484 3.374185 2.154533 22 H 3.806055 2.126281 3.227371 3.819128 3.393763 23 H 3.816372 4.479963 5.069656 6.478235 7.238871 24 H 3.375686 5.186772 5.801082 7.292316 8.121260 25 H 2.153343 4.516875 5.018628 6.419142 7.262282 26 H 1.111663 2.747970 3.679507 4.833538 5.159023 27 H 3.144254 2.127575 3.210052 3.781687 3.366989 28 H 5.523599 3.294958 3.711565 3.361730 2.154893 29 H 6.167548 3.729593 3.300682 2.154946 1.109070 30 H 5.414195 3.225859 2.121568 1.112147 2.167078 11 12 13 14 15 11 C 0.000000 12 C 1.535200 0.000000 13 H 4.538793 3.351923 0.000000 14 H 6.381228 4.934466 2.499208 0.000000 15 H 7.311760 5.778462 4.196192 2.239127 0.000000 16 H 6.550679 5.112011 4.815370 3.834090 2.220889 17 H 4.942109 3.805991 4.129777 4.714473 4.226669 18 H 4.039437 3.498190 3.591103 5.494096 6.076352 19 H 3.371051 3.782714 5.494091 7.541857 8.093916 20 H 2.155535 3.364292 6.076383 8.093930 8.817308 21 H 1.109146 2.153351 5.438984 7.040057 7.749390 22 H 2.167446 1.112433 2.891608 4.385512 5.557201 23 H 6.773946 5.414192 2.479495 1.769338 2.843766 24 H 7.630140 6.167573 4.173257 2.858378 1.763013 25 H 6.878674 5.523588 4.772676 4.215260 2.841979 26 H 4.448615 3.144286 4.119247 4.324200 3.812588 27 H 2.169009 1.111663 3.995384 5.078910 5.548326 28 H 1.109258 2.153341 4.671439 6.554660 7.750544 29 H 2.154537 3.375642 5.421771 7.696483 8.840494 30 H 3.383211 3.816342 4.786730 7.143715 8.150890 16 17 18 19 20 16 H 0.000000 17 H 2.835180 0.000000 18 H 5.438940 2.891611 0.000000 19 H 7.040083 4.385490 2.499191 0.000000 20 H 7.749476 5.557125 4.196185 2.239125 0.000000 21 H 6.757227 5.293131 4.815287 3.834026 2.220889 22 H 5.293390 4.443863 4.129752 4.714452 4.226667 23 H 4.226400 4.413589 4.786772 7.143743 8.150929 24 H 2.828253 3.860932 5.421784 7.696515 8.840537 25 H 1.763140 2.236679 4.671257 6.554554 7.750487 26 H 2.239866 1.766985 3.995454 5.079053 5.548430 27 H 4.591469 3.642557 4.119272 4.324327 3.812726 28 H 7.244241 5.843275 4.772769 4.215278 2.841929 29 H 8.198453 6.106343 4.173264 2.858384 1.763013 30 H 7.562263 5.089896 2.479511 1.769338 2.843759 21 22 23 24 25 21 H 0.000000 22 H 2.835247 0.000000 23 H 7.562255 5.089910 0.000000 24 H 8.198403 6.106421 2.237433 0.000000 25 H 7.244098 5.843339 3.833361 2.219819 0.000000 26 H 4.591363 3.642636 4.711355 4.219564 2.864838 27 H 2.239860 1.766984 5.742713 6.134965 5.264147 28 H 1.763140 2.236678 7.059144 8.156954 7.651370 29 H 2.828302 3.860800 7.711278 8.827590 8.156844 30 H 4.226384 4.413470 6.665568 7.711280 7.058998 26 27 28 29 30 26 H 0.000000 27 H 2.556255 0.000000 28 H 5.264141 2.864773 0.000000 29 H 6.134996 4.219573 2.219815 0.000000 30 H 5.742789 4.711387 3.833425 2.237434 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.744535 -0.024689 -0.073201 2 6 0 1.407811 -0.883178 -0.854318 3 6 0 2.893593 -1.002571 -0.907427 4 6 0 3.698433 -0.037053 -0.024717 5 6 0 2.938947 0.961734 0.863591 6 6 0 1.403840 0.945688 0.858352 7 6 0 -0.744534 0.024673 -0.073209 8 6 0 -1.407801 0.883193 -0.854299 9 6 0 -2.893583 1.002576 -0.907435 10 6 0 -3.698432 0.037063 -0.024729 11 6 0 -2.938957 -0.961692 0.863624 12 6 0 -1.403849 -0.945746 0.858293 13 1 0 0.877059 -1.566754 -1.518089 14 1 0 3.166979 -2.046979 -0.639628 15 1 0 4.361922 -0.640113 0.627860 16 1 0 3.278863 0.815106 1.909136 17 1 0 1.034597 1.966313 0.614440 18 1 0 -0.877041 1.566799 -1.518033 19 1 0 -3.166982 2.046986 -0.639654 20 1 0 -4.361948 0.640127 0.627818 21 1 0 -3.278805 -0.814957 1.909176 22 1 0 -1.034683 -1.966371 0.614268 23 1 0 3.215916 -0.874894 -1.964157 24 1 0 4.380571 0.540644 -0.681216 25 1 0 3.271063 1.983885 0.589076 26 1 0 1.040262 0.742563 1.889053 27 1 0 -1.040201 -0.742737 1.888993 28 1 0 -3.271152 -1.983846 0.589212 29 1 0 -4.380544 -0.540657 -0.681234 30 1 0 -3.215886 0.874884 -1.964170 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2457124 0.4528967 0.4460541 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 399.7242432919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000208 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.282506676007E-02 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.0001 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 0.000720894 0.000266729 0.000272629 2 6 -0.000512307 -0.000217975 -0.000088921 3 6 0.000003873 0.000148520 0.000024560 4 6 -0.000087801 -0.000096606 0.000062779 5 6 0.000115284 -0.000146464 0.000002170 6 6 -0.000235811 -0.000170387 -0.000026384 7 6 -0.000136371 -0.000610359 -0.000523670 8 6 0.000060092 0.000483826 0.000283056 9 6 -0.000127075 -0.000076090 0.000028003 10 6 0.000012508 0.000140881 -0.000030090 11 6 0.000146686 -0.000007560 -0.000114652 12 6 0.000073533 0.000265796 0.000096244 13 1 -0.000077427 -0.000094560 -0.000051051 14 1 0.000003085 -0.000019020 -0.000062701 15 1 0.000017508 0.000025397 0.000012477 16 1 -0.000070700 0.000086064 -0.000091934 17 1 -0.000131659 -0.000047099 0.000114049 18 1 0.000077451 0.000094547 0.000051006 19 1 0.000050712 -0.000012616 0.000039647 20 1 -0.000021219 -0.000023559 -0.000010736 21 1 -0.000036456 -0.000022815 0.000137244 22 1 -0.000067939 0.000164394 -0.000028572 23 1 -0.000000102 -0.000022006 0.000059105 24 1 0.000017243 0.000055788 -0.000000976 25 1 0.000055203 -0.000031310 -0.000038409 26 1 0.000077010 -0.000085479 0.000043999 27 1 0.000064785 0.000002186 -0.000104310 28 1 0.000061968 -0.000037849 -0.000011822 29 1 -0.000036720 -0.000044001 0.000009382 30 1 -0.000016250 0.000031628 -0.000052122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720894 RMS 0.000166734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000648765 RMS 0.000113830 Search for a local minimum. Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -8.63D-06 DEPred=-7.64D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 2.3867D+00 5.5560D-01 Trust test= 1.13D+00 RLast= 1.85D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00116 0.01150 0.01886 0.01980 0.02080 Eigenvalues --- 0.02124 0.02125 0.02139 0.02159 0.02161 Eigenvalues --- 0.02163 0.03820 0.03835 0.03921 0.03922 Eigenvalues --- 0.04583 0.04584 0.04984 0.04987 0.05881 Eigenvalues --- 0.06049 0.06058 0.06256 0.06585 0.06668 Eigenvalues --- 0.06766 0.06770 0.09559 0.09570 0.10145 Eigenvalues --- 0.10154 0.10184 0.10210 0.10649 0.10691 Eigenvalues --- 0.10694 0.10953 0.11254 0.11264 0.12811 Eigenvalues --- 0.12830 0.13352 0.13353 0.16000 0.16013 Eigenvalues --- 0.20268 0.21753 0.21995 0.21997 0.22067 Eigenvalues --- 0.23554 0.25000 0.25959 0.33640 0.33694 Eigenvalues --- 0.36600 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37244 0.37268 Eigenvalues --- 0.37881 0.38474 0.42101 0.42632 0.42983 Eigenvalues --- 0.45101 0.45525 0.45975 0.46516 0.46564 Eigenvalues --- 0.46568 0.46745 0.51954 0.75637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.34862057D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51765 0.77318 -0.51029 0.15290 0.06657 Iteration 1 RMS(Cart)= 0.01649903 RMS(Int)= 0.00007146 Iteration 2 RMS(Cart)= 0.00011169 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52622 -0.00065 -0.00041 0.00003 -0.00039 2.52583 R2 2.83087 -0.00027 0.00003 -0.00015 -0.00012 2.83075 R3 2.81548 -0.00035 0.00048 -0.00092 -0.00044 2.81504 R4 2.81856 0.00006 0.00006 -0.00007 -0.00001 2.81855 R5 2.06107 0.00002 -0.00007 0.00035 0.00028 2.06135 R6 2.90254 0.00003 0.00004 0.00006 0.00010 2.90264 R7 2.10197 -0.00006 0.00015 -0.00009 0.00006 2.10204 R8 2.10165 -0.00002 0.00003 -0.00012 -0.00009 2.10156 R9 2.90519 0.00004 -0.00005 0.00018 0.00013 2.90532 R10 2.09560 0.00003 -0.00006 -0.00005 -0.00011 2.09549 R11 2.09584 0.00003 -0.00003 -0.00005 -0.00009 2.09575 R12 2.90111 -0.00004 -0.00003 0.00001 -0.00002 2.90109 R13 2.09598 0.00006 -0.00012 0.00004 -0.00008 2.09591 R14 2.09619 0.00003 -0.00004 0.00004 -0.00001 2.09618 R15 2.10219 -0.00006 0.00015 -0.00019 -0.00005 2.10215 R16 2.10074 -0.00006 0.00006 -0.00008 -0.00002 2.10071 R17 2.52622 -0.00065 -0.00041 0.00003 -0.00039 2.52583 R18 2.83087 -0.00027 0.00003 -0.00015 -0.00012 2.83075 R19 2.81856 0.00006 0.00006 -0.00007 -0.00001 2.81855 R20 2.06107 0.00002 -0.00007 0.00035 0.00028 2.06135 R21 2.90254 0.00003 0.00004 0.00006 0.00010 2.90264 R22 2.10197 -0.00006 0.00015 -0.00009 0.00006 2.10204 R23 2.10165 -0.00002 0.00003 -0.00012 -0.00009 2.10156 R24 2.90519 0.00004 -0.00005 0.00018 0.00013 2.90532 R25 2.09560 0.00003 -0.00006 -0.00005 -0.00011 2.09549 R26 2.09584 0.00003 -0.00003 -0.00005 -0.00009 2.09575 R27 2.90111 -0.00004 -0.00003 0.00001 -0.00002 2.90109 R28 2.09598 0.00006 -0.00012 0.00004 -0.00008 2.09590 R29 2.09619 0.00003 -0.00004 0.00004 -0.00001 2.09619 R30 2.10219 -0.00006 0.00015 -0.00019 -0.00005 2.10215 R31 2.10074 -0.00006 0.00006 -0.00008 -0.00002 2.10072 A1 2.16636 0.00044 0.00048 -0.00022 0.00027 2.16662 A2 2.11433 0.00000 0.00041 0.00012 0.00054 2.11487 A3 2.00249 -0.00043 -0.00092 0.00010 -0.00081 2.00168 A4 2.17301 -0.00014 -0.00014 0.00029 0.00015 2.17316 A5 2.11373 -0.00006 0.00039 -0.00020 0.00019 2.11392 A6 1.99645 0.00020 -0.00025 -0.00009 -0.00034 1.99611 A7 2.03891 -0.00008 -0.00021 -0.00010 -0.00031 2.03860 A8 1.88749 0.00003 0.00006 0.00001 0.00007 1.88755 A9 1.88952 0.00000 0.00029 -0.00006 0.00023 1.88974 A10 1.89978 0.00004 -0.00014 0.00025 0.00011 1.89989 A11 1.89867 0.00004 -0.00005 0.00009 0.00004 1.89870 A12 1.83933 -0.00003 0.00008 -0.00020 -0.00012 1.83922 A13 2.07327 0.00001 0.00019 -0.00017 0.00002 2.07329 A14 1.88584 0.00001 -0.00005 0.00007 0.00002 1.88585 A15 1.88550 -0.00001 0.00003 -0.00010 -0.00006 1.88544 A16 1.88478 -0.00001 -0.00009 0.00007 -0.00001 1.88477 A17 1.88333 0.00000 -0.00014 -0.00002 -0.00016 1.88317 A18 1.83756 -0.00002 0.00005 0.00019 0.00024 1.83779 A19 2.07742 -0.00005 0.00000 0.00010 0.00010 2.07752 A20 1.88325 0.00003 -0.00005 0.00000 -0.00006 1.88319 A21 1.88363 0.00002 -0.00014 0.00008 -0.00005 1.88357 A22 1.88418 0.00000 0.00014 -0.00025 -0.00011 1.88408 A23 1.88407 0.00002 0.00000 -0.00008 -0.00008 1.88399 A24 1.83729 -0.00002 0.00005 0.00017 0.00022 1.83751 A25 2.03642 -0.00019 -0.00035 -0.00002 -0.00037 2.03605 A26 1.88796 0.00000 0.00003 0.00012 0.00014 1.88810 A27 1.89047 0.00002 0.00041 -0.00074 -0.00033 1.89015 A28 1.89976 0.00013 0.00000 0.00017 0.00018 1.89994 A29 1.90264 0.00012 0.00013 0.00032 0.00044 1.90308 A30 1.83628 -0.00006 -0.00020 0.00016 -0.00004 1.83624 A31 2.11433 0.00000 0.00041 0.00012 0.00054 2.11487 A32 2.00249 -0.00043 -0.00092 0.00010 -0.00081 2.00168 A33 2.16636 0.00044 0.00048 -0.00022 0.00027 2.16663 A34 2.17301 -0.00014 -0.00014 0.00029 0.00015 2.17316 A35 2.11373 -0.00006 0.00039 -0.00020 0.00019 2.11392 A36 1.99645 0.00020 -0.00025 -0.00009 -0.00034 1.99611 A37 2.03891 -0.00008 -0.00021 -0.00010 -0.00031 2.03860 A38 1.88749 0.00003 0.00006 0.00001 0.00007 1.88756 A39 1.88951 0.00000 0.00029 -0.00006 0.00023 1.88974 A40 1.89978 0.00004 -0.00014 0.00025 0.00011 1.89989 A41 1.89867 0.00004 -0.00005 0.00009 0.00004 1.89870 A42 1.83933 -0.00003 0.00008 -0.00020 -0.00012 1.83922 A43 2.07327 0.00001 0.00019 -0.00017 0.00002 2.07329 A44 1.88583 0.00001 -0.00005 0.00007 0.00002 1.88585 A45 1.88550 -0.00001 0.00003 -0.00010 -0.00006 1.88544 A46 1.88478 -0.00001 -0.00009 0.00007 -0.00001 1.88477 A47 1.88333 0.00000 -0.00014 -0.00002 -0.00016 1.88317 A48 1.83756 -0.00002 0.00005 0.00019 0.00024 1.83779 A49 2.07742 -0.00005 0.00000 0.00010 0.00010 2.07752 A50 1.88325 0.00003 -0.00005 0.00000 -0.00006 1.88319 A51 1.88362 0.00002 -0.00014 0.00008 -0.00005 1.88357 A52 1.88419 0.00000 0.00014 -0.00025 -0.00011 1.88408 A53 1.88406 0.00002 0.00000 -0.00008 -0.00008 1.88398 A54 1.83728 -0.00002 0.00005 0.00017 0.00022 1.83751 A55 2.03642 -0.00019 -0.00035 -0.00002 -0.00037 2.03605 A56 1.88796 0.00000 0.00003 0.00012 0.00014 1.88810 A57 1.89047 0.00002 0.00041 -0.00074 -0.00033 1.89015 A58 1.89976 0.00013 0.00000 0.00017 0.00018 1.89994 A59 1.90263 0.00012 0.00013 0.00032 0.00044 1.90307 A60 1.83628 -0.00006 -0.00020 0.00016 -0.00004 1.83624 D1 0.00441 0.00000 0.00067 -0.00092 -0.00024 0.00416 D2 -3.13749 -0.00001 0.00007 -0.00007 0.00001 -3.13748 D3 -3.13423 0.00001 0.00081 -0.00029 0.00049 -3.13374 D4 0.00706 0.00001 0.00021 0.00055 0.00074 0.00780 D5 0.03340 0.00005 -0.00029 0.00296 0.00266 0.03606 D6 2.18114 0.00008 -0.00053 0.00327 0.00275 2.18389 D7 -2.12023 0.00002 -0.00054 0.00315 0.00261 -2.11762 D8 -3.11098 0.00004 -0.00039 0.00237 0.00197 -3.10901 D9 -0.96323 0.00007 -0.00062 0.00269 0.00205 -0.96118 D10 1.01858 0.00000 -0.00064 0.00256 0.00192 1.02050 D11 -1.63873 -0.00006 -0.02313 -0.00268 -0.02580 -1.66454 D12 1.50554 -0.00005 -0.02302 -0.00211 -0.02513 1.48041 D13 1.50555 -0.00005 -0.02302 -0.00211 -0.02513 1.48042 D14 -1.63336 -0.00003 -0.02292 -0.00154 -0.02446 -1.65782 D15 -0.03059 -0.00003 -0.00063 -0.00091 -0.00154 -0.03213 D16 2.11858 -0.00001 -0.00092 -0.00064 -0.00156 2.11702 D17 -2.17994 -0.00003 -0.00065 -0.00090 -0.00155 -2.18149 D18 3.11129 -0.00003 -0.00007 -0.00170 -0.00178 3.10951 D19 -1.02273 -0.00001 -0.00036 -0.00144 -0.00180 -1.02452 D20 0.96194 -0.00003 -0.00009 -0.00170 -0.00179 0.96015 D21 0.01749 0.00001 0.00025 0.00052 0.00077 0.01826 D22 2.17034 0.00003 0.00023 0.00055 0.00079 2.17112 D23 -2.13309 0.00001 0.00028 0.00076 0.00104 -2.13205 D24 -2.12535 0.00000 0.00044 0.00038 0.00082 -2.12453 D25 0.02751 0.00001 0.00042 0.00041 0.00083 0.02834 D26 2.00727 0.00000 0.00047 0.00061 0.00108 2.00835 D27 2.16212 -0.00001 0.00044 0.00044 0.00088 2.16300 D28 -1.96822 0.00001 0.00042 0.00047 0.00089 -1.96733 D29 0.01154 -0.00001 0.00047 0.00067 0.00114 0.01268 D30 0.01835 0.00003 0.00006 0.00150 0.00157 0.01991 D31 2.17123 0.00003 0.00021 0.00123 0.00144 2.17268 D32 -2.13471 0.00002 0.00018 0.00147 0.00165 -2.13307 D33 -2.13503 0.00001 0.00007 0.00147 0.00154 -2.13349 D34 0.01786 0.00001 0.00022 0.00120 0.00142 0.01928 D35 1.99510 0.00000 0.00018 0.00144 0.00162 1.99672 D36 2.16999 0.00003 0.00012 0.00123 0.00135 2.17134 D37 -1.96031 0.00003 0.00027 0.00096 0.00123 -1.95908 D38 0.01693 0.00002 0.00024 0.00120 0.00143 0.01837 D39 -0.04291 -0.00006 -0.00005 -0.00314 -0.00319 -0.04610 D40 -2.18454 -0.00002 0.00017 -0.00342 -0.00326 -2.18780 D41 2.10444 -0.00008 0.00034 -0.00388 -0.00354 2.10090 D42 -2.19533 -0.00007 -0.00011 -0.00299 -0.00309 -2.19843 D43 1.94622 -0.00003 0.00012 -0.00327 -0.00316 1.94306 D44 -0.04798 -0.00009 0.00029 -0.00372 -0.00344 -0.05142 D45 2.10993 -0.00005 -0.00023 -0.00302 -0.00326 2.10668 D46 -0.03170 -0.00001 -0.00001 -0.00331 -0.00332 -0.03502 D47 -2.02590 -0.00007 0.00016 -0.00376 -0.00360 -2.02951 D48 -3.13425 0.00001 0.00081 -0.00030 0.00049 -3.13376 D49 0.00705 0.00001 0.00021 0.00055 0.00074 0.00780 D50 0.00440 0.00000 0.00067 -0.00092 -0.00025 0.00415 D51 -3.13749 -0.00001 0.00007 -0.00007 0.00001 -3.13748 D52 -3.11109 0.00004 -0.00039 0.00237 0.00196 -3.10912 D53 -0.96334 0.00007 -0.00062 0.00268 0.00205 -0.96129 D54 1.01848 0.00000 -0.00064 0.00256 0.00191 1.02039 D55 0.03328 0.00005 -0.00029 0.00295 0.00266 0.03594 D56 2.18103 0.00008 -0.00053 0.00327 0.00274 2.18377 D57 -2.12034 0.00002 -0.00054 0.00314 0.00260 -2.11774 D58 -0.03053 -0.00003 -0.00063 -0.00091 -0.00154 -0.03207 D59 2.11864 -0.00001 -0.00092 -0.00064 -0.00156 2.11709 D60 -2.17988 -0.00003 -0.00065 -0.00090 -0.00155 -2.18143 D61 3.11134 -0.00003 -0.00007 -0.00170 -0.00178 3.10956 D62 -1.02267 -0.00001 -0.00036 -0.00143 -0.00179 -1.02447 D63 0.96199 -0.00003 -0.00009 -0.00169 -0.00178 0.96020 D64 0.01751 0.00001 0.00025 0.00053 0.00078 0.01828 D65 2.17035 0.00003 0.00023 0.00056 0.00079 2.17114 D66 -2.13307 0.00001 0.00028 0.00076 0.00104 -2.13203 D67 -2.12533 0.00000 0.00044 0.00038 0.00082 -2.12450 D68 0.02752 0.00001 0.00042 0.00041 0.00083 0.02835 D69 2.00728 0.00000 0.00047 0.00062 0.00109 2.00836 D70 2.16213 -0.00001 0.00044 0.00044 0.00088 2.16302 D71 -1.96821 0.00001 0.00042 0.00047 0.00089 -1.96731 D72 0.01155 -0.00001 0.00047 0.00068 0.00115 0.01270 D73 0.01821 0.00003 0.00006 0.00149 0.00155 0.01976 D74 2.17110 0.00003 0.00022 0.00122 0.00143 2.17253 D75 -2.13484 0.00002 0.00018 0.00146 0.00163 -2.13321 D76 -2.13516 0.00001 0.00007 0.00146 0.00153 -2.13363 D77 0.01773 0.00001 0.00022 0.00119 0.00141 0.01914 D78 1.99497 0.00000 0.00018 0.00143 0.00161 1.99658 D79 2.16986 0.00003 0.00012 0.00122 0.00134 2.17120 D80 -1.96043 0.00003 0.00027 0.00094 0.00122 -1.95921 D81 0.01681 0.00002 0.00024 0.00118 0.00142 0.01823 D82 -0.04272 -0.00006 -0.00005 -0.00312 -0.00318 -0.04590 D83 -2.18436 -0.00002 0.00017 -0.00341 -0.00324 -2.18760 D84 2.10462 -0.00008 0.00034 -0.00386 -0.00352 2.10110 D85 -2.19516 -0.00007 -0.00011 -0.00297 -0.00308 -2.19824 D86 1.94639 -0.00003 0.00011 -0.00326 -0.00314 1.94325 D87 -0.04781 -0.00009 0.00029 -0.00371 -0.00343 -0.05124 D88 2.11011 -0.00005 -0.00024 -0.00301 -0.00324 2.10687 D89 -0.03153 -0.00001 -0.00001 -0.00330 -0.00331 -0.03484 D90 -2.02573 -0.00007 0.00016 -0.00375 -0.00359 -2.02932 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.057719 0.001800 NO RMS Displacement 0.016505 0.001200 NO Predicted change in Energy=-8.863567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.806018 0.192896 0.011903 2 6 0 -0.587637 0.246703 0.558882 3 6 0 0.242601 1.482195 0.653062 4 6 0 -0.345252 2.760372 0.036602 5 6 0 -1.739861 2.698121 -0.607512 6 6 0 -2.509760 1.370047 -0.590571 7 6 0 -2.575118 -1.082044 -0.033779 8 6 0 -2.548492 -1.867761 -1.114739 9 6 0 -3.295646 -3.152097 -1.244540 10 6 0 -4.113307 -3.604004 -0.025302 11 6 0 -4.133260 -2.710166 1.225437 12 6 0 -3.358552 -1.384917 1.206547 13 1 0 -0.119299 -0.643521 0.980841 14 1 0 0.463941 1.669881 1.726889 15 1 0 -0.365409 3.542852 0.822064 16 1 0 -2.374341 3.467243 -0.121710 17 1 0 -2.796093 1.107102 -1.632841 18 1 0 -1.956781 -1.600714 -1.991353 19 1 0 -3.974020 -3.071116 -2.122362 20 1 0 -5.161470 -3.758469 -0.352603 21 1 0 -5.192081 -2.483738 1.465735 22 1 0 -2.659950 -1.364434 2.071988 23 1 0 1.228063 1.276990 0.180282 24 1 0 0.367066 3.131636 -0.728056 25 1 0 -1.642929 3.023510 -1.663527 26 1 0 -3.471232 1.515119 -0.051783 27 1 0 -4.067869 -0.547670 1.384460 28 1 0 -3.761509 -3.311185 2.080435 29 1 0 -3.750766 -4.607127 0.278415 30 1 0 -2.569643 -3.953010 -1.505736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336614 0.000000 3 C 2.504040 1.491511 0.000000 4 C 2.954045 2.578771 1.536011 0.000000 5 C 2.581513 2.949161 2.645313 1.537430 0.000000 6 C 1.497969 2.505534 3.022365 2.647913 1.535191 7 C 1.489655 2.463107 3.871254 4.443131 3.913626 8 C 2.463107 3.334205 4.705054 5.253520 4.664595 9 C 3.871254 4.705049 6.131618 6.730782 6.086980 10 C 4.443131 5.253529 6.730790 7.396442 6.759364 11 C 3.913628 4.664635 6.087008 6.759373 6.191739 12 C 2.515359 3.280187 4.636268 5.256631 4.752071 13 H 2.117417 1.090820 2.181073 3.539651 4.039265 14 H 3.205523 2.120257 1.112350 2.168187 3.370971 15 H 3.735495 3.314098 2.155121 1.108888 2.155545 16 H 3.325988 3.745316 3.374770 2.154514 1.109106 17 H 2.126312 3.228191 3.820956 3.395138 2.167549 18 H 2.693102 3.433833 4.618933 5.072347 4.521290 19 H 4.461960 5.446521 6.798199 7.199676 6.369485 20 H 5.196654 6.147533 7.594729 8.114353 7.311631 21 H 4.554494 5.429420 6.776786 7.282504 6.562609 22 H 2.720005 3.029808 4.305979 5.149238 4.952842 23 H 3.226339 2.121696 1.112100 2.167115 3.383609 24 H 3.729078 3.300076 2.154909 1.109024 2.154439 25 H 3.293333 3.709906 3.361170 2.154912 1.109253 26 H 2.127267 3.208880 3.780270 3.366038 2.169325 27 H 2.747421 3.663963 4.820316 5.159238 4.463489 28 H 4.514571 5.004713 6.406776 7.260294 6.886500 29 H 5.185874 5.800321 7.291583 8.120101 7.628582 30 H 4.480500 5.082184 6.489266 7.238523 6.762610 6 7 8 9 10 6 C 0.000000 7 C 2.515360 0.000000 8 C 3.280191 1.336613 0.000000 9 C 4.636278 2.504041 1.491510 0.000000 10 C 5.256622 2.954045 2.578771 1.536011 0.000000 11 C 4.752029 2.581514 2.949163 2.645314 1.537430 12 C 3.397045 1.497969 2.505535 3.022367 2.647915 13 H 3.498299 2.693103 3.433832 4.618923 5.072364 14 H 3.781986 4.461942 5.446515 6.798187 7.199669 15 H 3.363757 5.196628 6.147503 7.594700 8.114328 16 H 2.153231 4.554564 5.429430 6.776814 7.282571 17 H 1.112409 2.719961 3.029777 4.305938 5.149152 18 H 3.330675 2.117417 1.090820 2.181073 3.539652 19 H 4.920810 3.205544 2.120258 1.112350 2.168187 20 H 5.778397 3.735522 3.314104 2.155119 1.108888 21 H 5.125905 3.325926 3.745242 3.374723 2.154516 22 H 3.819577 2.126311 3.228156 3.820890 3.395076 23 H 3.817616 4.480518 5.082215 6.489288 7.238549 24 H 3.376125 5.185900 5.800343 7.291605 8.120126 25 H 2.153270 4.514491 5.004573 6.406649 7.260200 26 H 1.111650 2.747471 3.664042 4.820415 5.159301 27 H 3.163241 2.127267 3.208917 3.780345 3.366107 28 H 5.533090 3.293402 3.709989 3.361219 2.154909 29 H 6.166185 3.729052 3.300070 2.154910 1.109024 30 H 5.401486 3.226319 2.121694 1.112100 2.167115 11 12 13 14 15 11 C 0.000000 12 C 1.535191 0.000000 13 H 4.521364 3.330672 0.000000 14 H 6.369500 4.920773 2.499717 0.000000 15 H 7.311610 5.778377 4.196606 2.239319 0.000000 16 H 6.562697 5.126051 4.816556 3.834537 2.220862 17 H 4.952707 3.819509 4.130526 4.715117 4.227015 18 H 4.039268 3.498299 3.623051 5.511988 6.074871 19 H 3.370965 3.782024 5.511983 7.549125 8.089270 20 H 2.155543 3.363809 6.074905 8.089285 8.814269 21 H 1.109105 2.153233 5.417992 7.022203 7.747958 22 H 2.167553 1.112409 2.857486 4.368622 5.559558 23 H 6.762658 5.401482 2.478838 1.769248 2.843444 24 H 7.628611 6.166212 4.172372 2.858822 1.763091 25 H 6.886429 5.533075 4.770875 4.214989 2.842523 26 H 4.463475 3.163274 4.118433 4.321251 3.810701 27 H 2.169321 1.111651 3.970303 5.056886 5.545888 28 H 1.109254 2.153267 4.646637 6.541440 7.752084 29 H 2.154441 3.376077 5.421359 7.698225 8.841853 30 H 3.383617 3.817585 4.810402 7.160265 8.152622 16 17 18 19 20 16 H 0.000000 17 H 2.834018 0.000000 18 H 5.417944 2.857489 0.000000 19 H 7.022231 4.368598 2.499700 0.000000 20 H 7.748053 5.559479 4.196599 2.239317 0.000000 21 H 6.773022 5.313762 4.816467 3.834465 2.220862 22 H 5.314037 4.455647 4.130499 4.715095 4.227014 23 H 4.226786 4.417025 4.810448 7.160297 8.152665 24 H 2.827648 3.863023 5.421376 7.698262 8.841901 25 H 1.763253 2.236817 4.646443 6.541329 7.752026 26 H 2.240279 1.766928 3.970379 5.057039 5.546001 27 H 4.610436 3.668759 4.118460 4.321388 3.810851 28 H 7.260907 5.851642 4.770976 4.215009 2.842468 29 H 8.200616 6.100551 4.172379 2.858829 1.763091 30 H 7.550750 5.066771 2.478854 1.769248 2.843436 21 22 23 24 25 21 H 0.000000 22 H 2.834091 0.000000 23 H 7.550742 5.066786 0.000000 24 H 8.200564 6.100632 2.237433 0.000000 25 H 7.260754 5.851706 3.833088 2.219657 0.000000 26 H 4.610319 3.668843 4.711044 4.219360 2.866296 27 H 2.240272 1.766928 5.729426 6.137480 5.284306 28 H 1.763253 2.236815 7.039727 8.151238 7.657284 29 H 2.827702 3.862880 7.708515 8.823716 8.151119 30 H 4.226769 4.416898 6.679680 7.708518 7.039569 26 27 28 29 30 26 H 0.000000 27 H 2.583383 0.000000 28 H 5.284300 2.866226 0.000000 29 H 6.137513 4.219370 2.219653 0.000000 30 H 5.729509 4.711078 3.833159 2.237434 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.744400 -0.025242 -0.072480 2 6 0 1.407227 -0.893837 -0.842375 3 6 0 2.892921 -1.014998 -0.893735 4 6 0 3.698032 -0.037378 -0.024606 5 6 0 2.938784 0.973637 0.850085 6 6 0 1.403693 0.956322 0.847181 7 6 0 -0.744400 0.025225 -0.072488 8 6 0 -1.407217 0.893852 -0.842356 9 6 0 -2.892910 1.015002 -0.893746 10 6 0 -3.698032 0.037388 -0.024620 11 6 0 -2.938795 -0.973590 0.850123 12 6 0 -1.403703 -0.956382 0.847119 13 1 0 0.876326 -1.585441 -1.497903 14 1 0 3.165659 -2.055699 -0.611113 15 1 0 4.361662 -0.631346 0.636022 16 1 0 3.280112 0.842416 1.897173 17 1 0 1.033112 1.973744 0.592279 18 1 0 -0.876307 1.585486 -1.497846 19 1 0 -3.165663 2.055706 -0.611143 20 1 0 -4.361692 0.631361 0.635973 21 1 0 -3.280049 -0.842252 1.897219 22 1 0 -1.033203 -1.973803 0.592098 23 1 0 3.215582 -0.902597 -1.952046 24 1 0 4.379761 0.531329 -0.689252 25 1 0 3.269624 1.991941 0.560182 26 1 0 1.041257 0.764317 1.880400 27 1 0 -1.041191 -0.764499 1.880334 28 1 0 -3.269719 -1.991900 0.560334 29 1 0 -4.379731 -0.531346 -0.689272 30 1 0 -3.215549 0.902584 -1.952061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2456577 0.4540797 0.4451365 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 399.7484748414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.281454276512E-02 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0001 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 0.000574941 0.000310591 0.000138626 2 6 -0.000195185 -0.000274243 0.000043393 3 6 -0.000037884 0.000195534 0.000020755 4 6 -0.000114031 -0.000138566 0.000064875 5 6 0.000114139 -0.000149842 -0.000017394 6 6 -0.000184132 -0.000087193 -0.000009845 7 6 -0.000139871 -0.000566359 -0.000325608 8 6 0.000126759 0.000314468 -0.000013770 9 6 -0.000174003 -0.000070965 0.000069777 10 6 0.000035648 0.000184663 -0.000030761 11 6 0.000159978 -0.000011329 -0.000100229 12 6 0.000016187 0.000185936 0.000082116 13 1 -0.000116509 -0.000054754 -0.000081625 14 1 -0.000012741 -0.000020276 -0.000080341 15 1 0.000023787 0.000041165 0.000023977 16 1 -0.000078198 0.000110760 -0.000101450 17 1 -0.000141184 -0.000009732 0.000100219 18 1 0.000051940 0.000092714 0.000109247 19 1 0.000056728 -0.000005557 0.000061515 20 1 -0.000037914 -0.000033284 -0.000017808 21 1 -0.000052486 -0.000033674 0.000156793 22 1 -0.000091808 0.000146647 -0.000000423 23 1 0.000007454 -0.000028123 0.000046251 24 1 0.000034489 0.000075169 -0.000006232 25 1 0.000057715 -0.000022746 -0.000035266 26 1 0.000069210 -0.000062935 0.000056620 27 1 0.000038014 -0.000000021 -0.000102062 28 1 0.000054329 -0.000043404 -0.000012817 29 1 -0.000043355 -0.000069541 0.000010083 30 1 -0.000002018 0.000024898 -0.000048614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574941 RMS 0.000136122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391254 RMS 0.000081838 Search for a local minimum. Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.05D-05 DEPred=-8.86D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-02 DXNew= 2.3867D+00 1.6116D-01 Trust test= 1.19D+00 RLast= 5.37D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00085 0.00817 0.01886 0.01983 0.02080 Eigenvalues --- 0.02125 0.02128 0.02131 0.02159 0.02161 Eigenvalues --- 0.02163 0.03809 0.03821 0.03916 0.03922 Eigenvalues --- 0.04583 0.04584 0.04966 0.04986 0.05700 Eigenvalues --- 0.06049 0.06052 0.06256 0.06573 0.06668 Eigenvalues --- 0.06765 0.06770 0.09559 0.09573 0.10145 Eigenvalues --- 0.10156 0.10184 0.10212 0.10647 0.10675 Eigenvalues --- 0.10688 0.10807 0.11249 0.11262 0.12809 Eigenvalues --- 0.12828 0.13351 0.13352 0.16000 0.16321 Eigenvalues --- 0.18819 0.21825 0.21995 0.21996 0.22015 Eigenvalues --- 0.23553 0.25000 0.26133 0.33640 0.33864 Eigenvalues --- 0.37059 0.37217 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37323 Eigenvalues --- 0.37896 0.38404 0.42099 0.42632 0.42906 Eigenvalues --- 0.45495 0.45525 0.45975 0.46457 0.46564 Eigenvalues --- 0.46621 0.46745 0.51925 0.74176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.62405479D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28445 -0.77084 0.83292 -0.70955 0.36302 Iteration 1 RMS(Cart)= 0.01507429 RMS(Int)= 0.00006418 Iteration 2 RMS(Cart)= 0.00009822 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52583 -0.00039 -0.00074 0.00021 -0.00053 2.52530 R2 2.83075 -0.00014 0.00015 -0.00015 0.00000 2.83076 R3 2.81504 -0.00009 0.00044 -0.00109 -0.00065 2.81439 R4 2.81855 0.00007 0.00015 -0.00010 0.00005 2.81860 R5 2.06135 -0.00004 0.00022 0.00043 0.00065 2.06200 R6 2.90264 0.00002 -0.00007 0.00008 0.00001 2.90265 R7 2.10204 -0.00008 0.00012 -0.00011 0.00001 2.10205 R8 2.10156 -0.00001 -0.00005 -0.00011 -0.00016 2.10140 R9 2.90532 0.00002 -0.00019 0.00024 0.00005 2.90537 R10 2.09549 0.00005 -0.00007 -0.00008 -0.00015 2.09535 R11 2.09575 0.00005 -0.00003 -0.00006 -0.00010 2.09565 R12 2.90109 -0.00003 -0.00010 0.00004 -0.00006 2.90103 R13 2.09591 0.00008 -0.00011 0.00007 -0.00004 2.09587 R14 2.09618 0.00003 0.00001 0.00003 0.00004 2.09622 R15 2.10215 -0.00006 0.00012 -0.00026 -0.00014 2.10201 R16 2.10071 -0.00004 0.00001 -0.00010 -0.00009 2.10062 R17 2.52583 -0.00039 -0.00074 0.00021 -0.00053 2.52530 R18 2.83075 -0.00014 0.00015 -0.00015 0.00000 2.83076 R19 2.81855 0.00007 0.00015 -0.00010 0.00005 2.81860 R20 2.06135 -0.00004 0.00022 0.00043 0.00065 2.06200 R21 2.90264 0.00002 -0.00007 0.00008 0.00001 2.90265 R22 2.10204 -0.00008 0.00012 -0.00011 0.00001 2.10205 R23 2.10156 -0.00001 -0.00005 -0.00011 -0.00016 2.10140 R24 2.90532 0.00002 -0.00019 0.00024 0.00005 2.90537 R25 2.09549 0.00005 -0.00007 -0.00008 -0.00015 2.09535 R26 2.09575 0.00005 -0.00003 -0.00006 -0.00010 2.09565 R27 2.90109 -0.00003 -0.00010 0.00004 -0.00006 2.90103 R28 2.09590 0.00008 -0.00011 0.00007 -0.00004 2.09587 R29 2.09619 0.00003 0.00001 0.00003 0.00004 2.09622 R30 2.10215 -0.00006 0.00012 -0.00026 -0.00014 2.10201 R31 2.10072 -0.00004 0.00001 -0.00010 -0.00009 2.10062 A1 2.16662 0.00034 0.00034 -0.00030 0.00005 2.16667 A2 2.11487 -0.00003 0.00022 0.00027 0.00051 2.11538 A3 2.00168 -0.00030 -0.00059 0.00003 -0.00056 2.00113 A4 2.17316 -0.00017 0.00025 0.00035 0.00060 2.17376 A5 2.11392 -0.00006 0.00064 -0.00021 0.00043 2.11435 A6 1.99611 0.00023 -0.00089 -0.00015 -0.00103 1.99507 A7 2.03860 -0.00002 -0.00051 -0.00015 -0.00066 2.03794 A8 1.88755 0.00001 0.00029 0.00008 0.00037 1.88793 A9 1.88974 -0.00002 0.00030 -0.00007 0.00023 1.88997 A10 1.89989 0.00002 0.00012 0.00031 0.00043 1.90032 A11 1.89870 0.00003 0.00006 0.00007 0.00013 1.89883 A12 1.83922 -0.00002 -0.00024 -0.00026 -0.00050 1.83872 A13 2.07329 0.00003 0.00019 -0.00020 -0.00001 2.07328 A14 1.88585 0.00001 0.00005 0.00011 0.00016 1.88602 A15 1.88544 -0.00001 0.00012 -0.00016 -0.00005 1.88539 A16 1.88477 -0.00001 -0.00011 0.00008 -0.00003 1.88474 A17 1.88317 0.00000 -0.00020 -0.00004 -0.00024 1.88293 A18 1.83779 -0.00002 -0.00007 0.00027 0.00020 1.83799 A19 2.07752 -0.00005 0.00024 0.00012 0.00037 2.07789 A20 1.88319 0.00002 -0.00017 -0.00008 -0.00025 1.88294 A21 1.88357 0.00002 -0.00010 0.00009 0.00000 1.88357 A22 1.88408 0.00001 0.00008 -0.00034 -0.00027 1.88381 A23 1.88399 0.00003 -0.00003 0.00000 -0.00003 1.88396 A24 1.83751 -0.00003 -0.00007 0.00024 0.00017 1.83767 A25 2.03605 -0.00013 -0.00057 -0.00009 -0.00066 2.03538 A26 1.88810 0.00000 0.00008 0.00021 0.00029 1.88840 A27 1.89015 0.00001 0.00055 -0.00093 -0.00037 1.88978 A28 1.89994 0.00008 0.00015 0.00018 0.00034 1.90028 A29 1.90308 0.00009 0.00006 0.00041 0.00046 1.90354 A30 1.83624 -0.00005 -0.00025 0.00025 -0.00001 1.83623 A31 2.11487 -0.00003 0.00022 0.00027 0.00051 2.11538 A32 2.00168 -0.00030 -0.00059 0.00003 -0.00056 2.00112 A33 2.16663 0.00034 0.00034 -0.00030 0.00005 2.16667 A34 2.17316 -0.00017 0.00025 0.00035 0.00060 2.17376 A35 2.11392 -0.00006 0.00064 -0.00021 0.00043 2.11435 A36 1.99611 0.00023 -0.00089 -0.00015 -0.00103 1.99507 A37 2.03860 -0.00002 -0.00051 -0.00015 -0.00066 2.03794 A38 1.88756 0.00001 0.00029 0.00008 0.00037 1.88793 A39 1.88974 -0.00002 0.00030 -0.00007 0.00023 1.88997 A40 1.89989 0.00002 0.00012 0.00031 0.00043 1.90032 A41 1.89870 0.00003 0.00006 0.00007 0.00013 1.89883 A42 1.83922 -0.00002 -0.00024 -0.00026 -0.00050 1.83872 A43 2.07329 0.00003 0.00019 -0.00020 -0.00001 2.07328 A44 1.88585 0.00001 0.00005 0.00011 0.00016 1.88601 A45 1.88544 -0.00001 0.00012 -0.00016 -0.00005 1.88539 A46 1.88477 -0.00001 -0.00011 0.00008 -0.00003 1.88474 A47 1.88317 0.00000 -0.00020 -0.00004 -0.00024 1.88293 A48 1.83779 -0.00002 -0.00007 0.00027 0.00020 1.83799 A49 2.07752 -0.00005 0.00024 0.00013 0.00037 2.07789 A50 1.88319 0.00002 -0.00017 -0.00008 -0.00025 1.88294 A51 1.88357 0.00002 -0.00010 0.00009 0.00000 1.88357 A52 1.88408 0.00001 0.00008 -0.00034 -0.00027 1.88381 A53 1.88398 0.00003 -0.00003 -0.00001 -0.00003 1.88395 A54 1.83751 -0.00003 -0.00007 0.00024 0.00017 1.83767 A55 2.03605 -0.00013 -0.00057 -0.00009 -0.00066 2.03539 A56 1.88810 0.00000 0.00008 0.00021 0.00029 1.88840 A57 1.89015 0.00001 0.00055 -0.00093 -0.00037 1.88978 A58 1.89994 0.00008 0.00015 0.00018 0.00034 1.90028 A59 1.90307 0.00009 0.00006 0.00041 0.00046 1.90353 A60 1.83624 -0.00005 -0.00025 0.00024 -0.00001 1.83623 D1 0.00416 0.00000 0.00045 -0.00155 -0.00110 0.00306 D2 -3.13748 -0.00001 -0.00007 -0.00070 -0.00077 -3.13826 D3 -3.13374 0.00001 -0.00001 -0.00037 -0.00040 -3.13414 D4 0.00780 0.00001 -0.00053 0.00048 -0.00007 0.00773 D5 0.03606 0.00006 0.00017 0.00572 0.00588 0.04194 D6 2.18389 0.00008 0.00003 0.00607 0.00610 2.18998 D7 -2.11762 0.00003 0.00006 0.00600 0.00605 -2.11157 D8 -3.10901 0.00004 0.00063 0.00461 0.00522 -3.10378 D9 -0.96118 0.00006 0.00049 0.00496 0.00544 -0.95575 D10 1.02050 0.00001 0.00052 0.00489 0.00539 1.02589 D11 -1.66454 -0.00003 -0.01747 -0.00421 -0.02168 -1.68622 D12 1.48041 -0.00002 -0.01790 -0.00314 -0.02104 1.45937 D13 1.48042 -0.00002 -0.01790 -0.00314 -0.02104 1.45938 D14 -1.65782 -0.00001 -0.01833 -0.00206 -0.02040 -1.67822 D15 -0.03213 -0.00003 -0.00067 -0.00201 -0.00269 -0.03482 D16 2.11702 -0.00001 -0.00065 -0.00164 -0.00229 2.11473 D17 -2.18149 -0.00004 -0.00064 -0.00194 -0.00257 -2.18406 D18 3.10951 -0.00003 -0.00018 -0.00281 -0.00300 3.10651 D19 -1.02452 -0.00001 -0.00016 -0.00244 -0.00260 -1.02712 D20 0.96015 -0.00003 -0.00015 -0.00273 -0.00288 0.95727 D21 0.01826 0.00001 0.00029 0.00108 0.00137 0.01963 D22 2.17112 0.00003 0.00033 0.00113 0.00146 2.17258 D23 -2.13205 0.00000 0.00033 0.00142 0.00175 -2.13030 D24 -2.12453 0.00000 0.00018 0.00083 0.00100 -2.12352 D25 0.02834 0.00002 0.00021 0.00088 0.00110 0.02943 D26 2.00835 -0.00001 0.00021 0.00117 0.00138 2.00973 D27 2.16300 0.00000 0.00037 0.00093 0.00130 2.16430 D28 -1.96733 0.00001 0.00041 0.00099 0.00139 -1.96593 D29 0.01268 -0.00001 0.00041 0.00127 0.00168 0.01437 D30 0.01991 0.00004 0.00027 0.00304 0.00331 0.02322 D31 2.17268 0.00003 0.00041 0.00259 0.00300 2.17567 D32 -2.13307 0.00002 0.00020 0.00287 0.00307 -2.13000 D33 -2.13349 0.00001 0.00015 0.00296 0.00312 -2.13037 D34 0.01928 0.00001 0.00029 0.00252 0.00281 0.02209 D35 1.99672 0.00000 0.00009 0.00280 0.00288 1.99960 D36 2.17134 0.00004 0.00039 0.00263 0.00302 2.17437 D37 -1.95908 0.00004 0.00053 0.00218 0.00271 -1.95636 D38 0.01837 0.00002 0.00032 0.00246 0.00279 0.02115 D39 -0.04610 -0.00006 -0.00049 -0.00623 -0.00672 -0.05282 D40 -2.18780 -0.00004 -0.00031 -0.00660 -0.00691 -2.19471 D41 2.10090 -0.00008 -0.00012 -0.00720 -0.00733 2.09358 D42 -2.19843 -0.00007 -0.00051 -0.00591 -0.00642 -2.20485 D43 1.94306 -0.00005 -0.00033 -0.00628 -0.00661 1.93645 D44 -0.05142 -0.00008 -0.00014 -0.00688 -0.00703 -0.05845 D45 2.10668 -0.00005 -0.00046 -0.00601 -0.00647 2.10020 D46 -0.03502 -0.00003 -0.00028 -0.00638 -0.00666 -0.04168 D47 -2.02951 -0.00006 -0.00009 -0.00698 -0.00707 -2.03658 D48 -3.13376 0.00001 -0.00001 -0.00037 -0.00040 -3.13416 D49 0.00780 0.00001 -0.00053 0.00047 -0.00007 0.00773 D50 0.00415 0.00000 0.00045 -0.00155 -0.00110 0.00305 D51 -3.13748 -0.00001 -0.00007 -0.00070 -0.00077 -3.13825 D52 -3.10912 0.00004 0.00063 0.00459 0.00521 -3.10392 D53 -0.96129 0.00006 0.00049 0.00495 0.00542 -0.95587 D54 1.02039 0.00001 0.00052 0.00487 0.00538 1.02577 D55 0.03594 0.00006 0.00017 0.00570 0.00587 0.04180 D56 2.18377 0.00008 0.00003 0.00605 0.00608 2.18985 D57 -2.11774 0.00003 0.00006 0.00598 0.00604 -2.11170 D58 -0.03207 -0.00003 -0.00067 -0.00201 -0.00268 -0.03475 D59 2.11709 -0.00001 -0.00065 -0.00164 -0.00228 2.11480 D60 -2.18143 -0.00004 -0.00064 -0.00193 -0.00257 -2.18399 D61 3.10956 -0.00003 -0.00018 -0.00280 -0.00299 3.10657 D62 -1.02447 -0.00001 -0.00016 -0.00243 -0.00259 -1.02706 D63 0.96020 -0.00003 -0.00015 -0.00273 -0.00288 0.95733 D64 0.01828 0.00001 0.00029 0.00109 0.00138 0.01966 D65 2.17114 0.00003 0.00033 0.00114 0.00147 2.17261 D66 -2.13203 0.00000 0.00033 0.00143 0.00176 -2.13028 D67 -2.12450 0.00000 0.00018 0.00084 0.00101 -2.12349 D68 0.02835 0.00002 0.00021 0.00089 0.00110 0.02945 D69 2.00836 -0.00001 0.00021 0.00118 0.00139 2.00975 D70 2.16302 0.00000 0.00037 0.00094 0.00131 2.16433 D71 -1.96731 0.00001 0.00041 0.00099 0.00140 -1.96591 D72 0.01270 -0.00001 0.00041 0.00128 0.00169 0.01439 D73 0.01976 0.00004 0.00027 0.00301 0.00328 0.02304 D74 2.17253 0.00003 0.00041 0.00256 0.00297 2.17550 D75 -2.13321 0.00002 0.00020 0.00284 0.00304 -2.13017 D76 -2.13363 0.00001 0.00015 0.00294 0.00309 -2.13054 D77 0.01914 0.00001 0.00029 0.00249 0.00278 0.02192 D78 1.99658 0.00000 0.00008 0.00277 0.00285 1.99944 D79 2.17120 0.00004 0.00039 0.00261 0.00300 2.17419 D80 -1.95921 0.00004 0.00053 0.00216 0.00269 -1.95653 D81 0.01823 0.00002 0.00032 0.00244 0.00276 0.02099 D82 -0.04590 -0.00006 -0.00049 -0.00620 -0.00669 -0.05259 D83 -2.18760 -0.00004 -0.00031 -0.00656 -0.00688 -2.19448 D84 2.10110 -0.00008 -0.00012 -0.00717 -0.00729 2.09380 D85 -2.19824 -0.00007 -0.00051 -0.00588 -0.00639 -2.20463 D86 1.94325 -0.00005 -0.00033 -0.00625 -0.00658 1.93667 D87 -0.05124 -0.00008 -0.00014 -0.00685 -0.00699 -0.05823 D88 2.10687 -0.00005 -0.00046 -0.00598 -0.00644 2.10042 D89 -0.03484 -0.00003 -0.00028 -0.00635 -0.00663 -0.04146 D90 -2.02932 -0.00006 -0.00009 -0.00695 -0.00704 -2.03636 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.055475 0.001800 NO RMS Displacement 0.015079 0.001200 NO Predicted change in Energy=-1.100615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.808179 0.193932 0.013716 2 6 0 -0.595412 0.250048 0.572134 3 6 0 0.235134 1.485207 0.668379 4 6 0 -0.344505 2.759526 0.036332 5 6 0 -1.732174 2.694127 -0.622359 6 6 0 -2.506069 1.368488 -0.600521 7 6 0 -2.577596 -1.080354 -0.033603 8 6 0 -2.560891 -1.859246 -1.119343 9 6 0 -3.308847 -3.142957 -1.250993 10 6 0 -4.112271 -3.604206 -0.025794 11 6 0 -4.119508 -2.718777 1.231083 12 6 0 -3.350630 -1.390186 1.211524 13 1 0 -0.130990 -0.638257 1.003250 14 1 0 0.444269 1.679689 1.743448 15 1 0 -0.372193 3.547809 0.815627 16 1 0 -2.369797 3.469623 -0.151066 17 1 0 -2.788060 1.099171 -1.642270 18 1 0 -1.976997 -1.587218 -2.000084 19 1 0 -3.996897 -3.055914 -2.120674 20 1 0 -5.163752 -3.758107 -0.342277 21 1 0 -5.176062 -2.498195 1.486244 22 1 0 -2.646078 -1.369392 2.072025 23 1 0 1.225946 1.276128 0.208869 24 1 0 0.376290 3.124146 -0.723489 25 1 0 -1.622903 3.008647 -1.680481 26 1 0 -3.469701 1.519355 -0.067313 27 1 0 -4.061926 -0.556288 1.396811 28 1 0 -3.734447 -3.324020 2.077189 29 1 0 -3.744719 -4.608605 0.267308 30 1 0 -2.585658 -3.941482 -1.526546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336332 0.000000 3 C 2.504217 1.491538 0.000000 4 C 2.953832 2.578278 1.536019 0.000000 5 C 2.580958 2.948316 2.645335 1.537458 0.000000 6 C 1.497972 2.505323 3.022900 2.648193 1.535158 7 C 1.489311 2.462913 3.871218 4.442551 3.912554 8 C 2.462913 3.342653 4.711589 5.251762 4.654780 9 C 3.871218 4.711583 6.137076 6.729327 6.078868 10 C 4.442551 5.251771 6.729334 7.395743 6.759420 11 C 3.912557 4.654825 6.078900 6.759429 6.199528 12 C 2.514623 3.269620 4.628239 5.257183 4.760687 13 H 2.117706 1.091163 2.180662 3.539132 4.038711 14 H 3.205147 2.120562 1.112355 2.168516 3.370910 15 H 3.735453 3.314263 2.155193 1.108809 2.155488 16 H 3.327569 3.746615 3.375657 2.154336 1.109086 17 H 2.126479 3.229907 3.824634 3.397859 2.167717 18 H 2.693769 3.449730 4.631849 5.070129 4.504219 19 H 4.461795 5.454421 6.805196 7.198054 6.359001 20 H 5.196654 6.145827 7.593533 8.114680 7.313378 21 H 4.556152 5.419483 6.768858 7.286276 6.577749 22 H 2.717112 3.012888 4.291893 5.146771 4.960556 23 H 3.227250 2.121825 1.112013 2.167154 3.384101 24 H 3.728475 3.298982 2.154841 1.108972 2.154243 25 H 3.290479 3.706735 3.360107 2.154950 1.109273 26 H 2.126962 3.206489 3.777328 3.363869 2.169600 27 H 2.748664 3.653353 4.812799 5.163791 4.479954 28 H 4.510479 4.989258 6.393042 7.257158 6.893095 29 H 5.184483 5.798066 7.289351 8.118138 7.627040 30 H 4.480907 5.092589 6.497962 7.236633 6.751096 6 7 8 9 10 6 C 0.000000 7 C 2.514625 0.000000 8 C 3.269625 1.336332 0.000000 9 C 4.628251 2.504217 1.491538 0.000000 10 C 5.257175 2.953832 2.578278 1.536019 0.000000 11 C 4.760640 2.580960 2.948319 2.645336 1.537458 12 C 3.406915 1.497972 2.505324 3.022903 2.648195 13 H 3.498587 2.693770 3.449730 4.631837 5.070147 14 H 3.780944 4.461772 5.454413 6.805180 7.198043 15 H 3.362788 5.196622 6.145792 7.593498 8.114647 16 H 2.152985 4.556233 5.419494 6.768890 7.286355 17 H 1.112336 2.717063 3.012854 4.291849 5.146677 18 H 3.312838 2.117706 1.091163 2.180662 3.539132 19 H 4.910068 3.205171 2.120564 1.112355 2.168515 20 H 5.780307 3.735485 3.314271 2.155190 1.108809 21 H 5.141468 3.327497 3.746527 3.375600 2.154338 22 H 3.828589 2.126477 3.229868 3.824559 3.397788 23 H 3.819893 4.480929 5.092627 6.497989 7.236663 24 H 3.377196 5.184515 5.798097 7.289382 8.118170 25 H 2.153235 4.510385 4.989097 6.392895 7.257050 26 H 1.111601 2.748722 3.653443 4.812913 5.163865 27 H 3.180375 2.126962 3.206531 3.777414 3.363948 28 H 5.540639 3.290561 3.706834 3.360166 2.154947 29 H 6.165470 3.728443 3.298974 2.154843 1.108973 30 H 5.390699 3.227227 2.121823 1.112013 2.167154 11 12 13 14 15 11 C 0.000000 12 C 1.535158 0.000000 13 H 4.504303 3.312833 0.000000 14 H 6.359015 4.910024 2.500338 0.000000 15 H 7.313349 5.780279 4.197206 2.239941 0.000000 16 H 6.577850 5.141636 4.818649 3.835625 2.220592 17 H 4.960407 3.828514 4.132488 4.716783 4.227706 18 H 4.038715 3.498588 3.650793 5.527138 6.072243 19 H 3.370901 3.780986 5.527134 7.555219 8.085141 20 H 2.155484 3.362849 6.072281 8.085157 8.813410 21 H 1.109085 2.152988 5.398648 7.007780 7.751197 22 H 2.167722 1.112335 2.828870 4.353746 5.561291 23 H 6.751152 5.390695 2.477334 1.768845 2.843016 24 H 7.627077 6.165501 4.170688 2.859520 1.763120 25 H 6.893013 5.540620 4.767403 4.214573 2.843506 26 H 4.479938 3.180413 4.116842 4.315521 3.806411 27 H 2.169595 1.111602 3.951439 5.042374 5.549371 28 H 1.109274 2.153232 4.620776 6.527645 7.753601 29 H 2.154246 3.377139 5.418885 7.698653 8.843172 30 H 3.384112 3.819858 4.830792 7.174321 8.153201 16 17 18 19 20 16 H 0.000000 17 H 2.831550 0.000000 18 H 5.398592 2.828876 0.000000 19 H 7.007813 4.353721 2.500321 0.000000 20 H 7.751311 5.561209 4.197200 2.239939 0.000000 21 H 6.794906 5.332091 4.818546 3.835537 2.220590 22 H 5.332404 4.462057 4.132456 4.716757 4.227706 23 H 4.227333 4.423830 4.830846 7.174360 8.153252 24 H 2.826308 3.867531 5.418912 7.698703 8.843234 25 H 1.763366 2.237220 4.620553 6.527520 7.753539 26 H 2.240613 1.766827 3.951527 5.042550 5.549506 27 H 4.633268 3.687721 4.116873 4.315677 3.806586 28 H 7.278803 5.856163 4.767522 4.214596 2.843442 29 H 8.205072 6.094292 4.170694 2.859529 1.763120 30 H 7.540756 5.046041 2.477350 1.768845 2.843006 21 22 23 24 25 21 H 0.000000 22 H 2.831634 0.000000 23 H 7.540749 5.046057 0.000000 24 H 8.205014 6.094382 2.237494 0.000000 25 H 7.278626 5.856230 3.832390 2.219447 0.000000 26 H 4.633132 3.687815 4.710046 4.218716 2.868966 27 H 2.240603 1.766827 5.721061 6.143209 5.303520 28 H 1.763366 2.237218 7.018367 8.143758 7.660378 29 H 2.826372 3.867366 7.703311 8.818154 8.143619 30 H 4.227313 4.423687 6.690548 7.703320 7.018183 26 27 28 29 30 26 H 0.000000 27 H 2.608195 0.000000 28 H 5.303514 2.868885 0.000000 29 H 6.143248 4.218729 2.219444 0.000000 30 H 5.721156 4.710087 3.832477 2.237496 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.744198 -0.026122 -0.070343 2 6 0 1.406150 -0.903367 -0.830635 3 6 0 2.891709 -1.026630 -0.881685 4 6 0 3.697681 -0.037533 -0.026437 5 6 0 2.939260 0.984533 0.836091 6 6 0 1.404239 0.964263 0.839274 7 6 0 -0.744197 0.026105 -0.070352 8 6 0 -1.406139 0.903386 -0.830611 9 6 0 -2.891698 1.026635 -0.881696 10 6 0 -3.697681 0.037541 -0.026455 11 6 0 -2.939271 -0.984481 0.836137 12 6 0 -1.404249 -0.964329 0.839204 13 1 0 0.874903 -1.602046 -1.478908 14 1 0 3.164114 -2.063657 -0.585534 15 1 0 4.362502 -0.622454 0.640899 16 1 0 3.284505 0.868973 1.883719 17 1 0 1.030371 1.978785 0.578013 18 1 0 -0.874883 1.602098 -1.478843 19 1 0 -3.164122 2.063663 -0.585565 20 1 0 -4.362540 0.622465 0.640840 21 1 0 -3.284434 -0.868781 1.883775 22 1 0 -1.030472 -1.978850 0.577806 23 1 0 3.213725 -0.928959 -1.941562 24 1 0 4.377974 0.522930 -0.699418 25 1 0 3.266989 1.999215 0.530314 26 1 0 1.045710 0.779154 1.875059 27 1 0 -1.045633 -0.779359 1.874984 28 1 0 -3.267097 -1.999173 0.530493 29 1 0 -4.377936 -0.522955 -0.699446 30 1 0 -3.213687 0.928946 -1.941580 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2457409 0.4551333 0.4443204 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 399.7719828405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000064 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.280131572856E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0001 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 0.000382779 0.000434804 -0.000052826 2 6 0.000322148 -0.000405679 0.000302499 3 6 -0.000131822 0.000234831 -0.000005524 4 6 -0.000121939 -0.000165021 0.000074595 5 6 0.000070597 -0.000105041 -0.000080415 6 6 -0.000094466 -0.000042172 0.000053456 7 6 -0.000187168 -0.000549756 -0.000031528 8 6 0.000241815 0.000074107 -0.000543885 9 6 -0.000218536 -0.000028859 0.000155298 10 6 0.000048333 0.000208323 -0.000042353 11 6 0.000147593 -0.000023257 -0.000013134 12 6 -0.000026390 0.000113218 -0.000001423 13 1 -0.000225246 0.000018861 -0.000167143 14 1 -0.000063914 -0.000017065 -0.000089095 15 1 0.000034612 0.000057207 0.000052554 16 1 -0.000091768 0.000143342 -0.000125092 17 1 -0.000150283 0.000038175 0.000071201 18 1 0.000009758 0.000107826 0.000259378 19 1 0.000043502 0.000029201 0.000097930 20 1 -0.000063041 -0.000041103 -0.000040329 21 1 -0.000068588 -0.000048803 0.000193059 22 1 -0.000115098 0.000117734 0.000042505 23 1 0.000030016 -0.000039085 0.000009031 24 1 0.000060748 0.000098972 -0.000015118 25 1 0.000068266 -0.000030073 -0.000024904 26 1 0.000049830 -0.000046432 0.000081791 27 1 0.000005344 0.000014126 -0.000104819 28 1 0.000057270 -0.000044027 -0.000029068 29 1 -0.000048548 -0.000105549 0.000009964 30 1 0.000034196 0.000001195 -0.000036606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549756 RMS 0.000153482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351524 RMS 0.000075673 Search for a local minimum. Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.32D-05 DEPred=-1.10D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 2.3867D+00 1.7192D-01 Trust test= 1.20D+00 RLast= 5.73D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00339 0.01886 0.01987 0.02080 Eigenvalues --- 0.02122 0.02125 0.02159 0.02161 0.02163 Eigenvalues --- 0.02192 0.03783 0.03822 0.03911 0.03922 Eigenvalues --- 0.04584 0.04584 0.04953 0.04988 0.05522 Eigenvalues --- 0.06049 0.06055 0.06256 0.06556 0.06668 Eigenvalues --- 0.06770 0.06815 0.09558 0.09580 0.10144 Eigenvalues --- 0.10169 0.10187 0.10213 0.10641 0.10643 Eigenvalues --- 0.10684 0.10829 0.11252 0.11258 0.12807 Eigenvalues --- 0.12826 0.13351 0.13353 0.16000 0.17136 Eigenvalues --- 0.18518 0.21994 0.21995 0.22012 0.23551 Eigenvalues --- 0.24993 0.25000 0.27003 0.33640 0.35113 Eigenvalues --- 0.37172 0.37227 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37258 0.37646 Eigenvalues --- 0.37939 0.40415 0.42097 0.42632 0.43502 Eigenvalues --- 0.45525 0.45560 0.45974 0.46509 0.46564 Eigenvalues --- 0.46744 0.47235 0.52000 0.92768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.71012635D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.67876 -3.63463 0.00000 0.24908 -0.29321 Iteration 1 RMS(Cart)= 0.10069278 RMS(Int)= 0.00294144 Iteration 2 RMS(Cart)= 0.00455427 RMS(Int)= 0.00008052 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.00008042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52530 -0.00006 -0.00170 -0.00111 -0.00279 2.52251 R2 2.83076 -0.00002 0.00025 0.00027 0.00047 2.83123 R3 2.81439 0.00023 -0.00271 -0.00152 -0.00422 2.81016 R4 2.81860 0.00007 -0.00022 0.00020 0.00005 2.81865 R5 2.06200 -0.00018 0.00243 0.00167 0.00410 2.06610 R6 2.90265 0.00003 0.00042 -0.00020 0.00029 2.90294 R7 2.10205 -0.00010 0.00045 -0.00021 0.00024 2.10229 R8 2.10140 0.00003 -0.00062 -0.00034 -0.00097 2.10043 R9 2.90537 0.00003 0.00053 -0.00006 0.00046 2.90584 R10 2.09535 0.00008 -0.00090 -0.00027 -0.00118 2.09417 R11 2.09565 0.00008 -0.00070 -0.00010 -0.00080 2.09485 R12 2.90103 -0.00001 0.00000 -0.00024 -0.00032 2.90071 R13 2.09587 0.00010 -0.00058 0.00017 -0.00041 2.09546 R14 2.09622 0.00002 -0.00009 0.00014 0.00005 2.09627 R15 2.10201 -0.00004 -0.00035 -0.00051 -0.00086 2.10115 R16 2.10062 -0.00001 -0.00016 -0.00031 -0.00047 2.10015 R17 2.52530 -0.00006 -0.00170 -0.00111 -0.00279 2.52251 R18 2.83076 -0.00002 0.00025 0.00027 0.00047 2.83123 R19 2.81860 0.00007 -0.00022 0.00020 0.00005 2.81865 R20 2.06200 -0.00018 0.00243 0.00167 0.00410 2.06610 R21 2.90265 0.00003 0.00042 -0.00020 0.00028 2.90294 R22 2.10205 -0.00010 0.00045 -0.00021 0.00025 2.10229 R23 2.10140 0.00003 -0.00062 -0.00034 -0.00097 2.10043 R24 2.90537 0.00003 0.00053 -0.00006 0.00046 2.90584 R25 2.09535 0.00008 -0.00091 -0.00027 -0.00118 2.09417 R26 2.09565 0.00008 -0.00069 -0.00010 -0.00080 2.09486 R27 2.90103 -0.00001 0.00000 -0.00024 -0.00032 2.90071 R28 2.09587 0.00010 -0.00058 0.00017 -0.00042 2.09545 R29 2.09622 0.00002 -0.00009 0.00014 0.00005 2.09627 R30 2.10201 -0.00004 -0.00035 -0.00051 -0.00086 2.10115 R31 2.10062 -0.00001 -0.00016 -0.00030 -0.00046 2.10016 A1 2.16667 0.00025 -0.00097 -0.00041 -0.00166 2.16501 A2 2.11538 -0.00006 0.00286 0.00061 0.00360 2.11898 A3 2.00113 -0.00019 -0.00190 -0.00020 -0.00198 1.99915 A4 2.17376 -0.00027 0.00291 0.00171 0.00449 2.17825 A5 2.11435 -0.00009 0.00167 0.00094 0.00268 2.11703 A6 1.99507 0.00035 -0.00458 -0.00266 -0.00717 1.98790 A7 2.03794 0.00009 -0.00218 -0.00168 -0.00395 2.03399 A8 1.88793 -0.00004 0.00096 0.00125 0.00224 1.89017 A9 1.88997 -0.00005 0.00145 0.00021 0.00167 1.89164 A10 1.90032 -0.00002 0.00095 0.00154 0.00253 1.90284 A11 1.89883 -0.00001 0.00009 0.00027 0.00039 1.89922 A12 1.83872 0.00002 -0.00121 -0.00164 -0.00287 1.83585 A13 2.07328 0.00005 -0.00049 -0.00014 -0.00081 2.07247 A14 1.88602 -0.00001 0.00038 0.00072 0.00115 1.88717 A15 1.88539 -0.00002 -0.00025 -0.00019 -0.00039 1.88500 A16 1.88474 -0.00001 -0.00011 0.00009 0.00003 1.88477 A17 1.88293 0.00000 -0.00117 -0.00056 -0.00168 1.88125 A18 1.83799 -0.00002 0.00199 0.00011 0.00207 1.84006 A19 2.07789 -0.00009 0.00119 0.00096 0.00181 2.07970 A20 1.88294 0.00004 -0.00101 -0.00078 -0.00169 1.88125 A21 1.88357 0.00003 -0.00038 0.00032 0.00005 1.88362 A22 1.88381 0.00003 -0.00098 -0.00093 -0.00181 1.88200 A23 1.88396 0.00005 -0.00046 0.00032 -0.00004 1.88392 A24 1.83767 -0.00004 0.00179 0.00003 0.00177 1.83944 A25 2.03538 -0.00003 -0.00171 -0.00172 -0.00382 2.03157 A26 1.88840 0.00001 0.00128 0.00106 0.00246 1.89086 A27 1.88978 -0.00001 -0.00179 -0.00099 -0.00266 1.88712 A28 1.90028 0.00002 0.00036 0.00072 0.00121 1.90149 A29 1.90354 0.00005 0.00149 0.00097 0.00254 1.90608 A30 1.83623 -0.00003 0.00059 0.00013 0.00066 1.83690 A31 2.11538 -0.00006 0.00286 0.00061 0.00360 2.11898 A32 2.00112 -0.00019 -0.00191 -0.00020 -0.00198 1.99914 A33 2.16667 0.00025 -0.00097 -0.00041 -0.00165 2.16502 A34 2.17376 -0.00027 0.00291 0.00171 0.00449 2.17825 A35 2.11435 -0.00009 0.00167 0.00094 0.00268 2.11703 A36 1.99507 0.00035 -0.00458 -0.00266 -0.00717 1.98790 A37 2.03794 0.00009 -0.00218 -0.00168 -0.00394 2.03400 A38 1.88793 -0.00004 0.00096 0.00126 0.00225 1.89018 A39 1.88997 -0.00005 0.00144 0.00020 0.00167 1.89163 A40 1.90032 -0.00002 0.00095 0.00154 0.00252 1.90284 A41 1.89883 -0.00001 0.00010 0.00027 0.00039 1.89922 A42 1.83872 0.00002 -0.00121 -0.00164 -0.00287 1.83585 A43 2.07328 0.00005 -0.00049 -0.00013 -0.00080 2.07247 A44 1.88601 -0.00001 0.00038 0.00072 0.00114 1.88716 A45 1.88539 -0.00002 -0.00025 -0.00019 -0.00039 1.88500 A46 1.88474 -0.00001 -0.00011 0.00008 0.00002 1.88476 A47 1.88293 0.00000 -0.00116 -0.00056 -0.00167 1.88126 A48 1.83799 -0.00002 0.00199 0.00011 0.00207 1.84006 A49 2.07789 -0.00009 0.00119 0.00096 0.00182 2.07971 A50 1.88294 0.00004 -0.00101 -0.00078 -0.00169 1.88125 A51 1.88357 0.00003 -0.00038 0.00031 0.00004 1.88361 A52 1.88381 0.00003 -0.00098 -0.00093 -0.00181 1.88200 A53 1.88395 0.00005 -0.00046 0.00032 -0.00004 1.88391 A54 1.83767 -0.00004 0.00179 0.00003 0.00177 1.83944 A55 2.03539 -0.00003 -0.00171 -0.00172 -0.00381 2.03158 A56 1.88840 0.00001 0.00128 0.00106 0.00246 1.89085 A57 1.88978 -0.00001 -0.00179 -0.00099 -0.00266 1.88712 A58 1.90028 0.00002 0.00036 0.00073 0.00122 1.90150 A59 1.90353 0.00005 0.00149 0.00096 0.00253 1.90606 A60 1.83623 -0.00003 0.00059 0.00013 0.00066 1.83690 D1 0.00306 0.00000 -0.00396 -0.00455 -0.00853 -0.00547 D2 -3.13826 -0.00001 -0.00307 -0.00376 -0.00684 3.13809 D3 -3.13414 0.00002 -0.00010 -0.00274 -0.00287 -3.13700 D4 0.00773 0.00002 0.00078 -0.00195 -0.00118 0.00655 D5 0.04194 0.00006 0.02362 0.02265 0.04623 0.08817 D6 2.18998 0.00007 0.02391 0.02323 0.04708 2.23707 D7 -2.11157 0.00003 0.02434 0.02341 0.04776 -2.06381 D8 -3.10378 0.00004 0.02000 0.02095 0.04092 -3.06286 D9 -0.95575 0.00005 0.02029 0.02153 0.04178 -0.91396 D10 1.02589 0.00000 0.02072 0.02172 0.04246 1.06835 D11 -1.68622 -0.00002 -0.12095 -0.02053 -0.14149 -1.82770 D12 1.45937 0.00001 -0.11745 -0.01889 -0.13633 1.32304 D13 1.45938 0.00001 -0.11745 -0.01888 -0.13633 1.32305 D14 -1.67822 0.00003 -0.11394 -0.01724 -0.13117 -1.80939 D15 -0.03482 -0.00004 -0.01137 -0.00970 -0.02107 -0.05589 D16 2.11473 -0.00002 -0.01089 -0.00784 -0.01873 2.09600 D17 -2.18406 -0.00004 -0.01109 -0.00902 -0.02010 -2.20416 D18 3.10651 -0.00003 -0.01219 -0.01044 -0.02265 3.08387 D19 -1.02712 -0.00001 -0.01171 -0.00858 -0.02031 -1.04742 D20 0.95727 -0.00004 -0.01192 -0.00976 -0.02167 0.93560 D21 0.01963 0.00002 0.00574 0.00462 0.01037 0.03000 D22 2.17258 0.00003 0.00555 0.00526 0.01081 2.18339 D23 -2.13030 -0.00001 0.00793 0.00565 0.01360 -2.11671 D24 -2.12352 0.00001 0.00528 0.00290 0.00819 -2.11533 D25 0.02943 0.00003 0.00509 0.00355 0.00863 0.03806 D26 2.00973 -0.00001 0.00746 0.00394 0.01142 2.02115 D27 2.16430 0.00000 0.00616 0.00388 0.01004 2.17434 D28 -1.96593 0.00002 0.00597 0.00453 0.01048 -1.95545 D29 0.01437 -0.00002 0.00834 0.00492 0.01327 0.02763 D30 0.02322 0.00004 0.01342 0.01312 0.02654 0.04976 D31 2.17567 0.00004 0.01208 0.01188 0.02394 2.19961 D32 -2.13000 0.00002 0.01348 0.01169 0.02519 -2.10481 D33 -2.13037 0.00002 0.01337 0.01217 0.02555 -2.10481 D34 0.02209 0.00002 0.01204 0.01093 0.02295 0.04504 D35 1.99960 0.00000 0.01343 0.01073 0.02420 2.02380 D36 2.17437 0.00005 0.01169 0.01228 0.02396 2.19833 D37 -1.95636 0.00005 0.01036 0.01104 0.02136 -1.93501 D38 0.02115 0.00003 0.01175 0.01084 0.02260 0.04375 D39 -0.05282 -0.00007 -0.02728 -0.02595 -0.05324 -0.10606 D40 -2.19471 -0.00007 -0.02804 -0.02670 -0.05472 -2.24943 D41 2.09358 -0.00007 -0.02972 -0.02775 -0.05752 2.03606 D42 -2.20485 -0.00008 -0.02594 -0.02478 -0.05069 -2.25554 D43 1.93645 -0.00008 -0.02670 -0.02554 -0.05218 1.88427 D44 -0.05845 -0.00007 -0.02837 -0.02658 -0.05497 -0.11342 D45 2.10020 -0.00006 -0.02731 -0.02451 -0.05184 2.04837 D46 -0.04168 -0.00006 -0.02807 -0.02526 -0.05333 -0.09500 D47 -2.03658 -0.00006 -0.02974 -0.02631 -0.05612 -2.09270 D48 -3.13416 0.00002 -0.00011 -0.00276 -0.00290 -3.13706 D49 0.00773 0.00002 0.00079 -0.00195 -0.00117 0.00656 D50 0.00305 0.00000 -0.00397 -0.00456 -0.00856 -0.00551 D51 -3.13825 -0.00001 -0.00307 -0.00375 -0.00683 3.13810 D52 -3.10392 0.00004 0.01993 0.02088 0.04079 -3.06313 D53 -0.95587 0.00005 0.02023 0.02148 0.04167 -0.91420 D54 1.02577 0.00000 0.02066 0.02166 0.04234 1.06810 D55 0.04180 0.00006 0.02355 0.02258 0.04609 0.08789 D56 2.18985 0.00007 0.02384 0.02317 0.04696 2.23682 D57 -2.11170 0.00003 0.02427 0.02335 0.04763 -2.06407 D58 -0.03475 -0.00004 -0.01133 -0.00968 -0.02101 -0.05576 D59 2.11480 -0.00002 -0.01085 -0.00781 -0.01867 2.09614 D60 -2.18399 -0.00004 -0.01106 -0.00899 -0.02003 -2.20403 D61 3.10657 -0.00003 -0.01218 -0.01043 -0.02263 3.08394 D62 -1.02706 -0.00001 -0.01170 -0.00857 -0.02028 -1.04734 D63 0.95733 -0.00004 -0.01191 -0.00974 -0.02165 0.93568 D64 0.01966 0.00002 0.00578 0.00466 0.01044 0.03010 D65 2.17261 0.00003 0.00558 0.00529 0.01087 2.18348 D66 -2.13028 -0.00001 0.00796 0.00568 0.01365 -2.11662 D67 -2.12349 0.00001 0.00531 0.00294 0.00826 -2.11524 D68 0.02945 0.00003 0.00511 0.00358 0.00868 0.03814 D69 2.00975 -0.00001 0.00749 0.00396 0.01147 2.02122 D70 2.16433 0.00000 0.00619 0.00392 0.01011 2.17443 D71 -1.96591 0.00002 0.00599 0.00456 0.01053 -1.95538 D72 0.01439 -0.00002 0.00837 0.00494 0.01332 0.02771 D73 0.02304 0.00004 0.01331 0.01301 0.02631 0.04935 D74 2.17550 0.00004 0.01198 0.01177 0.02372 2.19922 D75 -2.13017 0.00002 0.01337 0.01157 0.02496 -2.10521 D76 -2.13054 0.00002 0.01326 0.01206 0.02533 -2.10521 D77 0.02192 0.00002 0.01193 0.01082 0.02274 0.04466 D78 1.99944 0.00000 0.01333 0.01062 0.02398 2.02342 D79 2.17419 0.00005 0.01158 0.01217 0.02374 2.19793 D80 -1.95653 0.00005 0.01025 0.01093 0.02115 -1.93538 D81 0.02099 0.00003 0.01165 0.01073 0.02239 0.04338 D82 -0.05259 -0.00007 -0.02715 -0.02582 -0.05298 -0.10557 D83 -2.19448 -0.00007 -0.02792 -0.02658 -0.05447 -2.24895 D84 2.09380 -0.00007 -0.02959 -0.02762 -0.05726 2.03654 D85 -2.20463 -0.00007 -0.02581 -0.02466 -0.05044 -2.25507 D86 1.93667 -0.00008 -0.02658 -0.02542 -0.05194 1.88473 D87 -0.05823 -0.00007 -0.02825 -0.02646 -0.05473 -0.11296 D88 2.10042 -0.00006 -0.02718 -0.02439 -0.05159 2.04884 D89 -0.04146 -0.00006 -0.02794 -0.02514 -0.05308 -0.09455 D90 -2.03636 -0.00006 -0.02962 -0.02619 -0.05587 -2.09224 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.380507 0.001800 NO RMS Displacement 0.101412 0.001200 NO Predicted change in Energy=-5.389250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825332 0.202472 0.026818 2 6 0 -0.651396 0.275135 0.658035 3 6 0 0.181427 1.507677 0.767653 4 6 0 -0.336247 2.753439 0.032869 5 6 0 -1.673888 2.665127 -0.720421 6 6 0 -2.480960 1.360791 -0.661013 7 6 0 -2.596776 -1.067532 -0.031115 8 6 0 -2.645597 -1.801613 -1.144928 9 6 0 -3.398303 -3.081254 -1.288873 10 6 0 -4.103081 -3.608376 -0.029808 11 6 0 -4.024373 -2.779988 1.263292 12 6 0 -3.302996 -1.425254 1.240872 13 1 0 -0.215194 -0.599234 1.148527 14 1 0 0.307671 1.749139 1.846254 15 1 0 -0.410661 3.580500 0.766701 16 1 0 -2.324607 3.484108 -0.352422 17 1 0 -2.742414 1.050555 -1.696230 18 1 0 -2.114428 -1.495928 -2.050352 19 1 0 -4.149953 -2.955108 -2.099264 20 1 0 -5.173230 -3.762689 -0.272793 21 1 0 -5.060503 -2.607108 1.618439 22 1 0 -2.564267 -1.395797 2.071346 23 1 0 1.203942 1.273664 0.400043 24 1 0 0.440171 3.071129 -0.691790 25 1 0 -1.480906 2.899244 -1.787420 26 1 0 -3.453602 1.555115 -0.159701 27 1 0 -4.032487 -0.618712 1.469883 28 1 0 -3.546943 -3.408465 2.042793 29 1 0 -3.701985 -4.618183 0.189958 30 1 0 -2.697704 -3.860161 -1.660224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334856 0.000000 3 C 2.505888 1.491566 0.000000 4 C 2.953785 2.575295 1.536170 0.000000 5 C 2.577979 2.942396 2.645042 1.537702 0.000000 6 C 1.498220 2.503166 3.025056 2.649667 1.534988 7 C 1.487075 2.462151 3.871452 4.440035 3.906355 8 C 2.462150 3.397116 4.754096 5.241070 4.590882 9 C 3.871451 4.754082 6.172686 6.720628 6.026412 10 C 4.440035 5.241080 6.720636 7.393623 6.762749 11 C 3.906368 4.590978 6.026481 6.762768 6.253733 12 C 2.511356 3.203437 4.578998 5.265202 4.819946 13 H 2.119789 1.093333 2.177487 3.535501 4.034453 14 H 3.201910 2.122348 1.112485 2.170626 3.369485 15 H 3.736281 3.315901 2.155728 1.108186 2.155268 16 H 3.340994 3.757415 3.382462 2.153115 1.108868 17 H 2.128187 3.242868 3.850782 3.417490 2.168131 18 H 2.698661 3.551406 4.715267 5.055577 4.390578 19 H 4.460314 5.502460 6.848103 7.188731 6.294375 20 H 5.198143 6.133306 7.584961 8.120946 7.332298 21 H 4.570922 5.354430 6.718119 7.319023 6.688490 22 H 2.698255 2.906637 4.203405 5.131825 5.007778 23 H 3.234695 2.122710 1.111502 2.167195 3.387258 24 H 3.725331 3.291068 2.154368 1.108549 2.152882 25 H 3.268435 3.681614 3.350851 2.155216 1.109296 26 H 2.125017 3.187381 3.751755 3.345290 2.171155 27 H 2.761940 3.590241 4.771973 5.205632 4.598263 28 H 4.479617 4.885761 6.300411 7.233079 6.930528 29 H 5.175631 5.785305 7.276041 8.105164 7.615023 30 H 4.484654 5.163561 6.557260 7.223762 6.671642 6 7 8 9 10 6 C 0.000000 7 C 2.511362 0.000000 8 C 3.203448 1.334855 0.000000 9 C 4.579027 2.505888 1.491565 0.000000 10 C 5.265199 2.953785 2.575295 1.536169 0.000000 11 C 4.819867 2.577989 2.942408 2.645047 1.537703 12 C 3.472025 1.498220 2.503171 3.025067 2.649677 13 H 3.499976 2.698664 3.551410 4.715244 5.055598 14 H 3.770102 4.460265 5.502437 6.848063 7.188693 15 H 3.354342 5.198058 6.133222 7.584877 8.120858 16 H 2.151314 4.571077 5.354433 6.718166 7.319179 17 H 1.111881 2.698168 2.906574 4.203330 5.131668 18 H 3.197726 2.119788 1.093333 2.177486 3.535502 19 H 4.845729 3.201959 2.122355 1.112485 2.170623 20 H 5.800783 3.736361 3.315926 2.155722 1.108185 21 H 5.253015 3.340849 3.757231 3.382334 2.153117 22 H 3.882203 2.128182 3.242795 3.850644 3.417353 23 H 3.835614 4.484703 5.163644 6.557318 7.223821 24 H 3.385145 5.175718 5.785406 7.276140 8.105254 25 H 2.153076 4.479407 4.885423 6.300105 7.232850 26 H 1.111354 2.762058 3.590428 4.772212 5.205799 27 H 3.296420 2.125017 3.187468 3.751938 3.345467 28 H 5.585042 3.268621 3.681843 3.350994 2.155210 29 H 6.161427 3.725249 3.291039 2.154371 1.108551 30 H 5.320126 3.234649 2.122701 1.111502 2.167196 11 12 13 14 15 11 C 0.000000 12 C 1.534989 0.000000 13 H 4.390751 3.197711 0.000000 14 H 6.294397 4.845635 2.505009 0.000000 15 H 7.332211 5.800691 4.201687 2.243952 0.000000 16 H 6.688694 5.253348 4.834889 3.843590 2.219215 17 H 5.007519 3.882068 4.147443 4.726545 4.231279 18 H 4.034468 3.499978 3.826744 5.619658 6.050515 19 H 3.369454 3.770186 5.619663 7.587323 8.056688 20 H 2.155257 3.354484 6.050596 8.056729 8.813912 21 H 1.108865 2.151317 5.265870 6.917086 7.786718 22 H 2.168143 1.111879 2.646554 4.264893 5.577064 23 H 6.671774 5.320117 2.466156 1.766608 2.839519 24 H 7.615121 6.161489 4.157864 2.864765 1.763680 25 H 6.930349 5.584966 4.739321 4.210147 2.851853 26 H 4.598240 3.296496 4.103653 4.267162 3.770927 27 H 2.171142 1.111356 3.830845 4.958361 5.589764 28 H 1.109300 2.153071 4.448825 6.441860 7.765971 29 H 2.152892 3.385027 5.406340 7.704768 8.853465 30 H 3.387295 3.835558 4.968458 7.265804 8.153769 16 17 18 19 20 16 H 0.000000 17 H 2.811150 0.000000 18 H 5.265729 2.646573 0.000000 19 H 6.917142 4.264849 2.504987 0.000000 20 H 7.786981 5.576949 4.201689 2.243943 0.000000 21 H 6.962208 5.453354 4.834677 3.843374 2.219197 22 H 5.453949 4.495665 4.147382 4.726504 4.231295 23 H 4.231185 4.474133 4.968567 7.265896 8.153888 24 H 2.815976 3.901342 5.406447 7.704917 8.853638 25 H 1.764402 2.239948 4.448373 6.441622 7.765868 26 H 2.243387 1.766717 3.831033 4.958722 5.590077 27 H 4.803205 3.804604 4.103719 4.267476 3.771314 28 H 7.398563 5.874557 4.739593 4.210201 2.851706 29 H 8.236411 6.050874 4.157860 2.864791 1.763680 30 H 7.469125 4.911051 2.466172 1.766608 2.839488 21 22 23 24 25 21 H 0.000000 22 H 2.811333 0.000000 23 H 7.469147 4.911077 0.000000 24 H 8.236319 6.051032 2.237482 0.000000 25 H 7.398196 5.874617 3.825692 2.218217 0.000000 26 H 4.802918 3.804783 4.699494 4.212230 2.889235 27 H 2.243347 1.766717 5.669729 6.188087 5.431077 28 H 1.764401 2.239934 6.869634 8.084563 7.663305 29 H 2.816123 3.900999 7.669819 8.778408 8.084239 30 H 4.231145 4.473869 6.769320 7.669869 6.869230 26 27 28 29 30 26 H 0.000000 27 H 2.777800 0.000000 28 H 5.431098 2.889066 0.000000 29 H 6.188180 4.212269 2.218210 0.000000 30 H 5.669935 4.699596 3.825908 2.237488 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742849 -0.032021 -0.053132 2 6 0 1.399021 -0.963237 -0.748916 3 6 0 2.883417 -1.100663 -0.798415 4 6 0 3.696606 -0.039020 -0.042469 5 6 0 2.944223 1.053029 0.735913 6 6 0 1.410713 1.011676 0.789077 7 6 0 -0.742848 0.031997 -0.053147 8 6 0 -1.399002 0.963280 -0.748856 9 6 0 -2.883398 1.100675 -0.798430 10 6 0 -3.696605 0.039020 -0.042522 11 6 0 -2.944249 -1.052932 0.736022 12 6 0 -1.410724 -1.011798 0.788933 13 1 0 0.865192 -1.706546 -1.347159 14 1 0 3.154023 -2.108053 -0.411684 15 1 0 4.371082 -0.560746 0.665316 16 1 0 3.320446 1.045749 1.778982 17 1 0 1.012278 2.006901 0.494026 18 1 0 -0.865156 1.706644 -1.347015 19 1 0 -3.154054 2.108062 -0.411724 20 1 0 -4.371189 0.560746 0.665159 21 1 0 -3.320311 -1.045346 1.779144 22 1 0 -1.012457 -2.007006 0.493604 23 1 0 3.199886 -1.103143 -1.863909 24 1 0 4.364725 0.463387 -0.770539 25 1 0 3.245345 2.036817 0.321154 26 1 0 1.085082 0.866880 1.841743 27 1 0 -1.084915 -0.867274 1.841583 28 1 0 -3.245575 -2.036782 0.321549 29 1 0 -4.364616 -0.463465 -0.770639 30 1 0 -3.199802 1.103139 -1.863943 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2468207 0.4618154 0.4388300 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 399.9121659097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000562 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.274421037091E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0001 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 -0.000650470 0.001315158 -0.001269481 2 6 0.003281811 -0.001338613 0.002093483 3 6 -0.000682754 0.000632499 -0.000226944 4 6 -0.000289086 -0.000470156 0.000156528 5 6 -0.000058835 0.000056741 -0.000442244 6 6 0.000384111 0.000232061 0.000487849 7 6 -0.000499824 -0.000638778 0.001762178 8 6 0.000866277 -0.001100016 -0.003870844 9 6 -0.000570766 0.000104258 0.000763130 10 6 0.000187230 0.000530268 -0.000111031 11 6 0.000187157 -0.000132083 0.000387708 12 6 -0.000333843 -0.000261711 -0.000509717 13 1 -0.000849672 0.000423760 -0.000812720 14 1 -0.000369227 -0.000014341 -0.000209435 15 1 0.000109244 0.000204656 0.000242205 16 1 -0.000187230 0.000388909 -0.000343035 17 1 -0.000249448 0.000354558 -0.000089889 18 1 -0.000132120 0.000153489 0.001232986 19 1 0.000015374 0.000223135 0.000361496 20 1 -0.000260454 -0.000117710 -0.000177750 21 1 -0.000165552 -0.000181191 0.000492780 22 1 -0.000297912 -0.000033057 0.000324606 23 1 0.000180079 -0.000136346 -0.000171579 24 1 0.000260984 0.000301984 -0.000063941 25 1 0.000125173 -0.000065909 0.000018248 26 1 -0.000058692 0.000035715 0.000204942 27 1 -0.000159606 0.000093165 -0.000109942 28 1 0.000077033 -0.000053584 -0.000105612 29 1 -0.000115254 -0.000385852 0.000001738 30 1 0.000256273 -0.000121008 -0.000015713 ------------------------------------------------------------------- Cartesian Forces: Max 0.003870844 RMS 0.000749245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002114462 RMS 0.000368963 Search for a local minimum. Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -5.71D-05 DEPred=-5.39D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 2.3867D+00 1.2313D+00 Trust test= 1.06D+00 RLast= 4.10D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00027 0.00257 0.01886 0.01987 0.02081 Eigenvalues --- 0.02124 0.02125 0.02159 0.02162 0.02165 Eigenvalues --- 0.02251 0.03793 0.03828 0.03913 0.03922 Eigenvalues --- 0.04590 0.04592 0.04979 0.05006 0.05568 Eigenvalues --- 0.06051 0.06060 0.06258 0.06558 0.06670 Eigenvalues --- 0.06773 0.06850 0.09548 0.09574 0.10133 Eigenvalues --- 0.10165 0.10198 0.10223 0.10615 0.10624 Eigenvalues --- 0.10659 0.10824 0.11231 0.11235 0.12791 Eigenvalues --- 0.12808 0.13347 0.13349 0.16000 0.17535 Eigenvalues --- 0.18781 0.21972 0.21989 0.21992 0.23529 Eigenvalues --- 0.24999 0.25629 0.28298 0.33640 0.35559 Eigenvalues --- 0.37181 0.37228 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37261 0.37760 Eigenvalues --- 0.37968 0.41918 0.42078 0.42616 0.44481 Eigenvalues --- 0.45522 0.45757 0.45969 0.46514 0.46564 Eigenvalues --- 0.46734 0.48742 0.52288 1.16465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.77342495D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32784 0.00000 0.40685 0.00000 -0.73468 Iteration 1 RMS(Cart)= 0.07700488 RMS(Int)= 0.00209304 Iteration 2 RMS(Cart)= 0.00302075 RMS(Int)= 0.00021249 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00021248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52251 0.00183 -0.00079 -0.00218 -0.00294 2.51957 R2 2.83123 0.00067 0.00071 0.00082 0.00138 2.83261 R3 2.81016 0.00211 -0.00335 -0.00377 -0.00713 2.80304 R4 2.81865 0.00009 -0.00031 0.00006 -0.00007 2.81858 R5 2.06610 -0.00104 0.00304 0.00376 0.00680 2.07290 R6 2.90294 0.00006 0.00001 0.00002 0.00020 2.90314 R7 2.10229 -0.00025 0.00052 0.00007 0.00060 2.10289 R8 2.10043 0.00025 -0.00053 -0.00075 -0.00128 2.09915 R9 2.90584 0.00008 0.00013 0.00019 0.00029 2.90613 R10 2.09417 0.00031 -0.00090 -0.00101 -0.00191 2.09226 R11 2.09485 0.00031 -0.00073 -0.00061 -0.00134 2.09351 R12 2.90071 0.00014 0.00012 -0.00032 -0.00039 2.90031 R13 2.09546 0.00028 -0.00055 -0.00017 -0.00072 2.09474 R14 2.09627 -0.00001 -0.00005 0.00004 -0.00001 2.09626 R15 2.10115 0.00004 -0.00028 -0.00089 -0.00117 2.09998 R16 2.10015 0.00015 -0.00019 -0.00048 -0.00067 2.09949 R17 2.52251 0.00183 -0.00079 -0.00218 -0.00294 2.51957 R18 2.83123 0.00067 0.00071 0.00082 0.00138 2.83261 R19 2.81865 0.00009 -0.00032 0.00006 -0.00007 2.81857 R20 2.06610 -0.00104 0.00304 0.00376 0.00680 2.07290 R21 2.90294 0.00006 0.00001 0.00002 0.00020 2.90314 R22 2.10229 -0.00025 0.00053 0.00007 0.00060 2.10289 R23 2.10043 0.00025 -0.00053 -0.00075 -0.00128 2.09915 R24 2.90584 0.00008 0.00013 0.00019 0.00029 2.90613 R25 2.09417 0.00031 -0.00091 -0.00101 -0.00192 2.09225 R26 2.09486 0.00031 -0.00073 -0.00061 -0.00134 2.09352 R27 2.90071 0.00014 0.00012 -0.00031 -0.00039 2.90032 R28 2.09545 0.00028 -0.00055 -0.00017 -0.00073 2.09472 R29 2.09627 -0.00001 -0.00004 0.00004 0.00000 2.09627 R30 2.10115 0.00004 -0.00028 -0.00090 -0.00117 2.09997 R31 2.10016 0.00015 -0.00019 -0.00048 -0.00066 2.09949 A1 2.16501 -0.00020 -0.00384 -0.00283 -0.00735 2.15767 A2 2.11898 -0.00031 0.00115 0.00230 0.00378 2.12276 A3 1.99915 0.00051 0.00269 0.00051 0.00353 2.00268 A4 2.17825 -0.00091 0.00504 0.00439 0.00908 2.18733 A5 2.11703 -0.00023 0.00224 0.00238 0.00480 2.12183 A6 1.98790 0.00114 -0.00728 -0.00677 -0.01388 1.97402 A7 2.03399 0.00077 -0.00241 -0.00360 -0.00619 2.02781 A8 1.89017 -0.00029 0.00152 0.00235 0.00393 1.89410 A9 1.89164 -0.00029 0.00114 0.00115 0.00234 1.89399 A10 1.90284 -0.00024 0.00132 0.00275 0.00413 1.90697 A11 1.89922 -0.00022 0.00014 0.00015 0.00035 1.89957 A12 1.83585 0.00023 -0.00169 -0.00281 -0.00452 1.83133 A13 2.07247 0.00016 -0.00120 -0.00118 -0.00282 2.06964 A14 1.88717 -0.00007 0.00057 0.00144 0.00210 1.88927 A15 1.88500 -0.00008 0.00007 -0.00042 -0.00019 1.88481 A16 1.88477 0.00000 0.00000 0.00035 0.00048 1.88526 A17 1.88125 0.00003 -0.00095 -0.00147 -0.00229 1.87896 A18 1.84006 -0.00006 0.00191 0.00162 0.00346 1.84353 A19 2.07970 -0.00035 0.00183 0.00126 0.00221 2.08191 A20 1.88125 0.00011 -0.00130 -0.00159 -0.00269 1.87856 A21 1.88362 0.00012 -0.00026 0.00048 0.00055 1.88417 A22 1.88200 0.00012 -0.00123 -0.00188 -0.00280 1.87920 A23 1.88392 0.00016 -0.00066 0.00040 -0.00004 1.88388 A24 1.83944 -0.00014 0.00170 0.00142 0.00300 1.84244 A25 2.03157 0.00052 -0.00087 -0.00375 -0.00562 2.02595 A26 1.89086 0.00003 0.00088 0.00277 0.00390 1.89476 A27 1.88712 -0.00013 -0.00089 -0.00200 -0.00252 1.88461 A28 1.90149 -0.00036 0.00001 0.00067 0.00107 1.90256 A29 1.90608 -0.00015 -0.00040 0.00182 0.00158 1.90766 A30 1.83690 0.00005 0.00153 0.00093 0.00233 1.83923 A31 2.11898 -0.00031 0.00115 0.00229 0.00378 2.12276 A32 1.99914 0.00051 0.00269 0.00050 0.00352 2.00267 A33 2.16502 -0.00020 -0.00384 -0.00282 -0.00733 2.15769 A34 2.17825 -0.00091 0.00504 0.00439 0.00908 2.18734 A35 2.11703 -0.00023 0.00224 0.00238 0.00479 2.12183 A36 1.98790 0.00114 -0.00728 -0.00677 -0.01388 1.97402 A37 2.03400 0.00077 -0.00241 -0.00360 -0.00619 2.02781 A38 1.89018 -0.00029 0.00152 0.00236 0.00394 1.89412 A39 1.89163 -0.00029 0.00113 0.00114 0.00233 1.89396 A40 1.90284 -0.00024 0.00132 0.00275 0.00412 1.90696 A41 1.89922 -0.00022 0.00014 0.00015 0.00035 1.89957 A42 1.83585 0.00023 -0.00169 -0.00281 -0.00452 1.83133 A43 2.07247 0.00016 -0.00120 -0.00117 -0.00281 2.06966 A44 1.88716 -0.00007 0.00057 0.00144 0.00210 1.88926 A45 1.88500 -0.00008 0.00007 -0.00042 -0.00019 1.88481 A46 1.88476 0.00000 0.00000 0.00034 0.00047 1.88523 A47 1.88126 0.00003 -0.00094 -0.00146 -0.00228 1.87898 A48 1.84006 -0.00006 0.00191 0.00162 0.00346 1.84353 A49 2.07971 -0.00035 0.00183 0.00128 0.00223 2.08194 A50 1.88125 0.00011 -0.00130 -0.00159 -0.00269 1.87856 A51 1.88361 0.00012 -0.00026 0.00047 0.00054 1.88415 A52 1.88200 0.00012 -0.00123 -0.00188 -0.00280 1.87921 A53 1.88391 0.00016 -0.00066 0.00039 -0.00005 1.88386 A54 1.83944 -0.00014 0.00170 0.00142 0.00299 1.84244 A55 2.03158 0.00052 -0.00086 -0.00373 -0.00560 2.02598 A56 1.89085 0.00003 0.00088 0.00276 0.00389 1.89474 A57 1.88712 -0.00013 -0.00089 -0.00201 -0.00252 1.88460 A58 1.90150 -0.00036 0.00002 0.00068 0.00108 1.90259 A59 1.90606 -0.00015 -0.00041 0.00181 0.00156 1.90762 A60 1.83690 0.00005 0.00153 0.00093 0.00233 1.83923 D1 -0.00547 0.00003 -0.00515 -0.00880 -0.01402 -0.01949 D2 3.13809 0.00003 -0.00474 -0.00771 -0.01244 3.12564 D3 -3.13700 0.00008 -0.00562 -0.00490 -0.01067 3.13551 D4 0.00655 0.00008 -0.00521 -0.00381 -0.00909 -0.00254 D5 0.08817 0.00009 0.01968 0.05013 0.06963 0.15780 D6 2.23707 0.00002 0.01979 0.05056 0.07015 2.30721 D7 -2.06381 0.00002 0.02157 0.05203 0.07355 -1.99025 D8 -3.06286 0.00004 0.02013 0.04648 0.06649 -2.99637 D9 -0.91396 -0.00004 0.02024 0.04692 0.06701 -0.84696 D10 1.06835 -0.00003 0.02201 0.04838 0.07041 1.13876 D11 -1.82770 0.00018 -0.00252 -0.06755 -0.07004 -1.89775 D12 1.32304 0.00023 -0.00293 -0.06398 -0.06691 1.25612 D13 1.32305 0.00023 -0.00293 -0.06398 -0.06691 1.25615 D14 -1.80939 0.00028 -0.00334 -0.06041 -0.06378 -1.87317 D15 -0.05589 -0.00007 -0.00709 -0.02289 -0.02994 -0.08583 D16 2.09600 -0.00007 -0.00583 -0.01992 -0.02574 2.07026 D17 -2.20416 -0.00010 -0.00646 -0.02143 -0.02784 -2.23200 D18 3.08387 -0.00007 -0.00747 -0.02390 -0.03138 3.05248 D19 -1.04742 -0.00008 -0.00621 -0.02093 -0.02719 -1.07461 D20 0.93560 -0.00010 -0.00684 -0.02244 -0.02928 0.90631 D21 0.03000 0.00002 0.00361 0.01038 0.01401 0.04401 D22 2.18339 0.00008 0.00321 0.01122 0.01438 2.19777 D23 -2.11671 -0.00007 0.00574 0.01362 0.01937 -2.09733 D24 -2.11533 0.00005 0.00227 0.00763 0.00994 -2.10539 D25 0.03806 0.00011 0.00186 0.00847 0.01031 0.04837 D26 2.02115 -0.00004 0.00440 0.01087 0.01530 2.03645 D27 2.17434 0.00002 0.00349 0.00942 0.01292 2.18726 D28 -1.95545 0.00008 0.00308 0.01026 0.01329 -1.94217 D29 0.02763 -0.00007 0.00562 0.01266 0.01828 0.04591 D30 0.04976 0.00009 0.01072 0.03014 0.04078 0.09054 D31 2.19961 0.00009 0.00927 0.02713 0.03625 2.23586 D32 -2.10481 0.00004 0.01047 0.02822 0.03867 -2.06614 D33 -2.10481 0.00007 0.01084 0.02876 0.03961 -2.06521 D34 0.04504 0.00007 0.00939 0.02574 0.03508 0.08012 D35 2.02380 0.00002 0.01059 0.02684 0.03750 2.06130 D36 2.19833 0.00013 0.00909 0.02743 0.03648 2.23481 D37 -1.93501 0.00013 0.00764 0.02441 0.03195 -1.90306 D38 0.04375 0.00008 0.00885 0.02551 0.03437 0.07813 D39 -0.10606 -0.00015 -0.02170 -0.05871 -0.08052 -0.18658 D40 -2.24943 -0.00028 -0.02225 -0.06022 -0.08248 -2.33191 D41 2.03606 -0.00007 -0.02386 -0.06266 -0.08669 1.94938 D42 -2.25554 -0.00015 -0.02021 -0.05584 -0.07604 -2.33158 D43 1.88427 -0.00028 -0.02077 -0.05734 -0.07800 1.80627 D44 -0.11342 -0.00006 -0.02238 -0.05978 -0.08221 -0.19563 D45 2.04837 -0.00012 -0.02125 -0.05675 -0.07812 1.97025 D46 -0.09500 -0.00025 -0.02181 -0.05826 -0.08008 -0.17509 D47 -2.09270 -0.00003 -0.02342 -0.06070 -0.08429 -2.17699 D48 -3.13706 0.00008 -0.00564 -0.00493 -0.01071 3.13541 D49 0.00656 0.00008 -0.00521 -0.00381 -0.00907 -0.00252 D50 -0.00551 0.00003 -0.00516 -0.00882 -0.01406 -0.01957 D51 3.13810 0.00003 -0.00473 -0.00770 -0.01242 3.12568 D52 -3.06313 0.00004 0.02007 0.04634 0.06629 -2.99684 D53 -0.91420 -0.00004 0.02019 0.04679 0.06683 -0.84737 D54 1.06810 -0.00003 0.02196 0.04824 0.07023 1.13833 D55 0.08789 0.00009 0.01962 0.04998 0.06942 0.15731 D56 2.23682 0.00002 0.01974 0.05043 0.06996 2.30678 D57 -2.06407 0.00002 0.02151 0.05188 0.07336 -1.99071 D58 -0.05576 -0.00007 -0.00706 -0.02283 -0.02985 -0.08561 D59 2.09614 -0.00007 -0.00580 -0.01986 -0.02564 2.07049 D60 -2.20403 -0.00010 -0.00643 -0.02136 -0.02774 -2.23177 D61 3.08394 -0.00007 -0.00747 -0.02387 -0.03135 3.05259 D62 -1.04734 -0.00008 -0.00621 -0.02090 -0.02715 -1.07449 D63 0.93568 -0.00010 -0.00684 -0.02241 -0.02925 0.90643 D64 0.03010 0.00002 0.00364 0.01046 0.01413 0.04423 D65 2.18348 0.00008 0.00323 0.01129 0.01448 2.19796 D66 -2.11662 -0.00007 0.00577 0.01369 0.01947 -2.09716 D67 -2.11524 0.00005 0.00229 0.00770 0.01004 -2.10519 D68 0.03814 0.00011 0.00188 0.00853 0.01039 0.04853 D69 2.02122 -0.00004 0.00442 0.01093 0.01538 2.03660 D70 2.17443 0.00002 0.00351 0.00950 0.01303 2.18746 D71 -1.95538 0.00008 0.00310 0.01033 0.01337 -1.94200 D72 0.02771 -0.00007 0.00564 0.01272 0.01836 0.04607 D73 0.04935 0.00009 0.01062 0.02988 0.04042 0.08977 D74 2.19922 0.00009 0.00917 0.02688 0.03591 2.23513 D75 -2.10521 0.00004 0.01037 0.02797 0.03832 -2.06689 D76 -2.10521 0.00007 0.01074 0.02851 0.03926 -2.06595 D77 0.04466 0.00007 0.00930 0.02550 0.03475 0.07941 D78 2.02342 0.00002 0.01050 0.02659 0.03716 2.06058 D79 2.19793 0.00013 0.00900 0.02718 0.03614 2.23407 D80 -1.93538 0.00013 0.00755 0.02418 0.03163 -1.90375 D81 0.04338 0.00008 0.00875 0.02527 0.03404 0.07742 D82 -0.10557 -0.00015 -0.02158 -0.05842 -0.08011 -0.18568 D83 -2.24895 -0.00028 -0.02215 -0.05993 -0.08209 -2.33105 D84 2.03654 -0.00006 -0.02375 -0.06237 -0.08629 1.95025 D85 -2.25507 -0.00014 -0.02010 -0.05556 -0.07565 -2.33073 D86 1.88473 -0.00028 -0.02067 -0.05707 -0.07763 1.80709 D87 -0.11296 -0.00006 -0.02227 -0.05951 -0.08183 -0.19479 D88 2.04884 -0.00012 -0.02114 -0.05647 -0.07772 1.97111 D89 -0.09455 -0.00025 -0.02171 -0.05798 -0.07970 -0.17425 D90 -2.09224 -0.00003 -0.02331 -0.06042 -0.08390 -2.17614 Item Value Threshold Converged? Maximum Force 0.002114 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.313862 0.001800 NO RMS Displacement 0.077153 0.001200 NO Predicted change in Energy=-6.837932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853448 0.216477 0.045116 2 6 0 -0.702187 0.296019 0.712919 3 6 0 0.143858 1.518727 0.830597 4 6 0 -0.314308 2.740711 0.020050 5 6 0 -1.617160 2.639413 -0.790700 6 6 0 -2.478318 1.374480 -0.672811 7 6 0 -2.626440 -1.047568 -0.024616 8 6 0 -2.708099 -1.755876 -1.151256 9 6 0 -3.453639 -3.037665 -1.311986 10 6 0 -4.079314 -3.622514 -0.036594 11 6 0 -3.947878 -2.832641 1.276353 12 6 0 -3.305979 -1.438736 1.252908 13 1 0 -0.282490 -0.570088 1.239195 14 1 0 0.215297 1.797096 1.905648 15 1 0 -0.407233 3.600382 0.711545 16 1 0 -2.252000 3.505488 -0.515680 17 1 0 -2.773866 1.041629 -1.691026 18 1 0 -2.208473 -1.430190 -2.071884 19 1 0 -4.248538 -2.890833 -2.076778 20 1 0 -5.156451 -3.794567 -0.226337 21 1 0 -4.963292 -2.728252 1.708518 22 1 0 -2.569757 -1.365264 2.082048 23 1 0 1.182055 1.259389 0.532569 24 1 0 0.498762 3.009589 -0.682751 25 1 0 -1.365603 2.782896 -1.861524 26 1 0 -3.429868 1.624816 -0.156859 27 1 0 -4.080114 -0.674177 1.477620 28 1 0 -3.380855 -3.457810 1.996210 29 1 0 -3.641559 -4.626477 0.129965 30 1 0 -2.767726 -3.791764 -1.753332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333300 0.000000 3 C 2.510392 1.491528 0.000000 4 C 2.956575 2.570416 1.536278 0.000000 5 C 2.573915 2.930793 2.643053 1.537856 0.000000 6 C 1.498951 2.497593 3.026029 2.651336 1.534779 7 C 1.483304 2.460068 3.871926 4.438357 3.898636 8 C 2.460063 3.421856 4.773303 5.226996 4.542985 9 C 3.871922 4.773278 6.188163 6.709647 5.989459 10 C 4.438357 5.227012 6.709662 7.393857 6.770718 11 C 3.898680 4.543180 5.989609 6.770775 6.296693 12 C 2.511640 3.175011 4.563585 5.285623 4.864128 13 H 2.124245 1.096929 2.170685 3.528274 4.025260 14 H 3.199944 2.125468 1.112802 2.174022 3.367149 15 H 3.739850 3.317501 2.156655 1.107174 2.155023 16 H 3.360197 3.769889 3.391138 2.150939 1.108487 17 H 2.131252 3.259868 3.885784 3.444428 2.168288 18 H 2.705410 3.606081 4.759618 5.035917 4.307291 19 H 4.460299 5.524042 6.869512 7.182558 6.257937 20 H 5.203075 6.120094 7.579015 8.137378 7.364862 21 H 4.594504 5.319252 6.700042 7.373841 6.801068 22 H 2.676583 2.849945 4.152979 5.118390 5.019717 23 H 3.246468 2.123906 1.110824 2.167047 3.389854 24 H 3.723460 3.279274 2.153799 1.107839 2.150769 25 H 3.234157 3.640389 3.335282 2.155764 1.109293 26 H 2.123514 3.156336 3.709157 3.314097 2.171883 27 H 2.793452 3.596725 4.803062 5.288409 4.710764 28 H 4.431718 4.786786 6.208718 7.192398 6.932072 29 H 5.163211 5.762873 7.251469 8.084439 7.598617 30 H 4.487351 5.201809 6.584477 7.199818 6.603825 6 7 8 9 10 6 C 0.000000 7 C 2.511655 0.000000 8 C 3.175034 1.333299 0.000000 9 C 4.563641 2.510392 1.491526 0.000000 10 C 5.285633 2.956575 2.570417 1.536276 0.000000 11 C 4.864023 2.573948 2.930829 2.643068 1.537857 12 C 3.508219 1.498950 2.497607 3.026063 2.651368 13 H 3.501253 2.705422 3.606095 4.759585 5.035952 14 H 3.752682 4.460214 5.523995 6.869439 7.182491 15 H 3.340729 5.202908 6.119927 7.578848 8.137206 16 H 2.148745 4.594743 5.319204 6.700067 7.374077 17 H 1.111261 2.676453 2.849862 4.152879 5.118161 18 H 3.145854 2.124241 1.096929 2.170682 3.528277 19 H 4.826769 3.200031 2.125482 1.112803 2.174016 20 H 5.838731 3.740006 3.317554 2.156641 1.107171 21 H 5.355206 3.359960 3.769578 3.390905 2.150939 22 H 3.886361 2.131238 3.259749 3.885568 3.444211 23 H 3.855453 4.487443 5.201959 6.584582 7.199926 24 H 3.396570 5.163386 5.763082 7.251669 8.084621 25 H 2.152861 4.431297 4.786149 6.208125 7.191932 26 H 1.111000 2.793674 3.597061 4.803500 5.288735 27 H 3.374477 2.123511 3.156499 3.709508 3.314444 28 H 5.593682 3.234524 3.640840 3.335563 2.155751 29 H 6.165150 3.723299 3.279211 2.153802 1.107842 30 H 5.285959 3.246388 2.123886 1.110823 2.167048 11 12 13 14 15 11 C 0.000000 12 C 1.534782 0.000000 13 H 4.307621 3.145826 0.000000 14 H 6.257996 4.826600 2.509087 0.000000 15 H 7.364711 5.838536 4.205567 2.250614 0.000000 16 H 6.801417 5.355756 4.854778 3.856032 2.217713 17 H 5.019324 3.886142 4.170225 4.737288 4.233263 18 H 4.025306 3.501261 3.925866 5.666639 6.024831 19 H 3.367086 3.752841 5.666663 7.600146 8.041532 20 H 2.155000 3.341010 6.024993 8.041625 8.838549 21 H 1.108480 2.148748 5.175697 6.880074 7.861503 22 H 2.168308 1.111258 2.564039 4.217601 5.586808 23 H 6.604100 5.285945 2.447693 1.763263 2.835157 24 H 7.598839 6.165259 4.137429 2.872334 1.764631 25 H 6.931715 5.593471 4.693622 4.202693 2.864863 26 H 4.710770 3.374631 4.083204 4.191759 3.713935 27 H 2.171857 1.111004 3.806524 4.974028 5.687598 28 H 1.109300 2.152851 4.302543 6.368245 7.766007 29 H 2.150787 3.396368 5.382195 7.700045 8.858911 30 H 3.389936 3.855377 5.050823 7.315868 8.141951 16 17 18 19 20 16 H 0.000000 17 H 2.779278 0.000000 18 H 5.175382 2.564100 0.000000 19 H 6.880124 4.217549 2.509057 0.000000 20 H 7.861956 5.586664 4.205579 2.250594 0.000000 21 H 7.152459 5.528335 4.854424 3.855616 2.217657 22 H 5.529320 4.480054 4.170118 4.737246 4.233336 23 H 4.235152 4.543248 5.051008 7.316035 8.142178 24 H 2.800092 3.949630 5.382420 7.700334 8.859249 25 H 1.766107 2.245949 4.301717 6.367798 7.765783 26 H 2.247900 1.767517 3.806860 4.974675 5.688200 27 H 4.978438 3.832831 4.083328 4.192336 3.714674 28 H 7.488085 5.848854 4.694157 4.202805 2.864587 29 H 8.275058 6.016339 4.137406 2.872386 1.764632 30 H 7.419410 4.833799 2.447708 1.763264 2.835089 21 22 23 24 25 21 H 0.000000 22 H 2.779617 0.000000 23 H 7.419530 4.833816 0.000000 24 H 8.274964 6.016582 2.237653 0.000000 25 H 7.487411 5.848844 3.813569 2.217375 0.000000 26 H 4.977973 3.833154 4.677465 4.198606 2.916886 27 H 2.247786 1.767516 5.685263 6.261265 5.519946 28 H 1.766105 2.245885 6.724162 8.003469 7.608532 29 H 2.800370 3.949038 7.620549 8.724235 8.002800 30 H 4.235088 4.542822 6.807368 7.620663 6.723378 26 27 28 29 30 26 H 0.000000 27 H 2.894772 0.000000 28 H 5.520072 2.916593 0.000000 29 H 6.261449 4.198713 2.217345 0.000000 30 H 5.685639 4.677688 3.813989 2.237662 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.740629 -0.038968 -0.023261 2 6 0 1.390355 -0.997072 -0.684763 3 6 0 2.872822 -1.149043 -0.746832 4 6 0 3.696724 -0.039052 -0.076568 5 6 0 2.951839 1.094850 0.647596 6 6 0 1.424774 1.023074 0.783500 7 6 0 -0.740627 0.038926 -0.023284 8 6 0 -1.390320 0.997156 -0.684631 9 6 0 -2.872783 1.149082 -0.746840 10 6 0 -3.696720 0.039055 -0.076682 11 6 0 -2.951908 -1.094697 0.647793 12 6 0 -1.424781 -1.023296 0.783233 13 1 0 0.854565 -1.767079 -1.253331 14 1 0 3.146643 -2.130485 -0.299483 15 1 0 4.389592 -0.510450 0.647001 16 1 0 3.376918 1.177852 1.667969 17 1 0 0.990419 2.009012 0.511170 18 1 0 -0.854497 1.767257 -1.253043 19 1 0 -3.146700 2.130507 -0.299511 20 1 0 -4.389800 0.510447 0.646683 21 1 0 -3.376725 -1.177141 1.668313 22 1 0 -0.990695 -2.009205 0.510383 23 1 0 3.175227 -1.226161 -1.812916 24 1 0 4.341687 0.422792 -0.849892 25 1 0 3.205310 2.048641 0.141073 26 1 0 1.157965 0.868221 1.850812 27 1 0 -1.157639 -0.868929 1.850536 28 1 0 -3.205770 -2.048651 0.141757 29 1 0 -4.341461 -0.422918 -0.850120 30 1 0 -3.175063 1.226201 -1.812959 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2490451 0.4656382 0.4355973 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 400.0136899567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000001 0.000887 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.260031247768E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0001 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 -0.001078103 0.003299982 -0.002557534 2 6 0.007076243 -0.003198553 0.005066439 3 6 -0.001502159 0.001396665 -0.000618328 4 6 -0.000586062 -0.000954696 0.000327151 5 6 -0.000218134 0.000272999 -0.001018331 6 6 0.000698665 0.000234487 0.001098901 7 6 -0.001435022 -0.001822587 0.003635131 8 6 0.001797851 -0.002018157 -0.008869125 9 6 -0.001192764 0.000186900 0.001771401 10 6 0.000375412 0.001079464 -0.000233381 11 6 0.000296837 -0.000318513 0.000985767 12 6 -0.000582236 -0.000303317 -0.001150767 13 1 -0.002020496 0.000891521 -0.001977294 14 1 -0.000843523 -0.000021620 -0.000499848 15 1 0.000214244 0.000468503 0.000525787 16 1 -0.000329743 0.000761886 -0.000735008 17 1 -0.000388169 0.000664957 -0.000231248 18 1 -0.000199624 0.000413836 0.002927720 19 1 0.000038473 0.000496602 0.000845712 20 1 -0.000591083 -0.000251149 -0.000365270 21 1 -0.000278286 -0.000404413 0.000993248 22 1 -0.000498982 -0.000143767 0.000612098 23 1 0.000398110 -0.000329667 -0.000392284 24 1 0.000608262 0.000614539 -0.000135606 25 1 0.000201236 -0.000118849 0.000073339 26 1 -0.000210692 0.000024470 0.000293398 27 1 -0.000246291 0.000245667 -0.000094896 28 1 0.000108422 -0.000064575 -0.000207452 29 1 -0.000207949 -0.000846243 -0.000035420 30 1 0.000595562 -0.000256371 -0.000034302 ------------------------------------------------------------------- Cartesian Forces: Max 0.008869125 RMS 0.001679752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004430196 RMS 0.000797659 Search for a local minimum. Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.44D-04 DEPred=-6.84D-05 R= 2.10D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 2.3867D+00 1.4502D+00 Trust test= 2.10D+00 RLast= 4.83D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -1.55669 0.00003 0.00175 0.01885 0.01989 Eigenvalues --- 0.02084 0.02123 0.02124 0.02160 0.02163 Eigenvalues --- 0.02170 0.02417 0.03828 0.03839 0.03924 Eigenvalues --- 0.03928 0.04606 0.04612 0.05019 0.05037 Eigenvalues --- 0.05608 0.06054 0.06078 0.06262 0.06563 Eigenvalues --- 0.06675 0.06780 0.06925 0.09523 0.09553 Eigenvalues --- 0.10103 0.10145 0.10211 0.10233 0.10569 Eigenvalues --- 0.10584 0.10619 0.10759 0.11186 0.11196 Eigenvalues --- 0.12763 0.12781 0.13337 0.13339 0.16000 Eigenvalues --- 0.17898 0.18914 0.21906 0.21936 0.21979 Eigenvalues --- 0.23466 0.24998 0.25917 0.30695 0.33640 Eigenvalues --- 0.36238 0.37182 0.37228 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37238 0.37266 Eigenvalues --- 0.37846 0.38057 0.42039 0.42571 0.42585 Eigenvalues --- 0.45211 0.45515 0.45954 0.46259 0.46514 Eigenvalues --- 0.46563 0.46711 0.51547 0.60559 Eigenvalue 2 is 2.72D-05 Eigenvector: D41 D84 D47 D90 D44 1 0.18021 0.17939 0.17545 0.17464 0.17056 D40 D87 D83 D39 D46 1 0.17007 0.16978 0.16927 0.16604 0.16530 Use linear search instead of GDIIS. RFO step: Lambda=-1.55676476D+00 EMin=-1.55669442D+00 I= 1 Eig= -1.56D+00 Dot1= 6.28D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.28D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.83D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07315697 RMS(Int)= 0.00271762 Iteration 2 RMS(Cart)= 0.00377730 RMS(Int)= 0.00050730 Iteration 3 RMS(Cart)= 0.00001096 RMS(Int)= 0.00050723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51957 0.00369 0.00000 0.15518 0.15563 2.67520 R2 2.83261 0.00121 0.00000 0.04282 0.04243 2.87504 R3 2.80304 0.00443 0.00000 0.21385 0.21385 3.01689 R4 2.81858 0.00017 0.00000 0.00634 0.00726 2.82584 R5 2.07290 -0.00243 0.00000 -0.14654 -0.14654 1.92635 R6 2.90314 0.00025 0.00000 0.01695 0.01740 2.92055 R7 2.10289 -0.00054 0.00000 -0.02915 -0.02915 2.07374 R8 2.09915 0.00055 0.00000 0.03049 0.03049 2.12964 R9 2.90613 0.00029 0.00000 0.01721 0.01674 2.92286 R10 2.09226 0.00067 0.00000 0.03660 0.03660 2.12885 R11 2.09351 0.00068 0.00000 0.03664 0.03664 2.13015 R12 2.90031 0.00035 0.00000 0.01825 0.01735 2.91766 R13 2.09474 0.00060 0.00000 0.03066 0.03066 2.12540 R14 2.09626 -0.00004 0.00000 -0.00437 -0.00437 2.09189 R15 2.09998 0.00012 0.00000 0.00755 0.00755 2.10753 R16 2.09949 0.00032 0.00000 0.01643 0.01643 2.11592 R17 2.51957 0.00369 0.00000 0.15521 0.15566 2.67523 R18 2.83261 0.00121 0.00000 0.04272 0.04232 2.87493 R19 2.81857 0.00018 0.00000 0.00639 0.00731 2.82588 R20 2.07290 -0.00243 0.00000 -0.14651 -0.14651 1.92638 R21 2.90314 0.00025 0.00000 0.01695 0.01741 2.92055 R22 2.10289 -0.00054 0.00000 -0.02919 -0.02919 2.07370 R23 2.09915 0.00056 0.00000 0.03056 0.03056 2.12971 R24 2.90613 0.00029 0.00000 0.01721 0.01674 2.92287 R25 2.09225 0.00068 0.00000 0.03674 0.03674 2.12899 R26 2.09352 0.00068 0.00000 0.03652 0.03652 2.13004 R27 2.90032 0.00035 0.00000 0.01824 0.01733 2.91765 R28 2.09472 0.00060 0.00000 0.03079 0.03079 2.12552 R29 2.09627 -0.00004 0.00000 -0.00450 -0.00450 2.09177 R30 2.09997 0.00012 0.00000 0.00760 0.00760 2.10757 R31 2.09949 0.00032 0.00000 0.01639 0.01639 2.11589 A1 2.15767 -0.00001 0.00000 0.03187 0.03176 2.18942 A2 2.12276 -0.00063 0.00000 -0.03795 -0.03791 2.08485 A3 2.00268 0.00064 0.00000 0.00599 0.00602 2.00871 A4 2.18733 -0.00226 0.00000 -0.14881 -0.14748 2.03985 A5 2.12183 -0.00059 0.00000 -0.04601 -0.04668 2.07515 A6 1.97402 0.00285 0.00000 0.19483 0.19416 2.16818 A7 2.02781 0.00172 0.00000 0.10444 0.10655 2.13435 A8 1.89410 -0.00066 0.00000 -0.04171 -0.04157 1.85253 A9 1.89399 -0.00064 0.00000 -0.03840 -0.03872 1.85526 A10 1.90697 -0.00058 0.00000 -0.03652 -0.03618 1.87079 A11 1.89957 -0.00048 0.00000 -0.03012 -0.03021 1.86936 A12 1.83133 0.00055 0.00000 0.03683 0.03590 1.86723 A13 2.06964 0.00037 0.00000 0.01990 0.01956 2.08920 A14 1.88927 -0.00017 0.00000 -0.00956 -0.00946 1.87981 A15 1.88481 -0.00020 0.00000 -0.01279 -0.01295 1.87186 A16 1.88526 -0.00001 0.00000 0.00088 0.00098 1.88624 A17 1.87896 0.00008 0.00000 0.00718 0.00736 1.88632 A18 1.84353 -0.00013 0.00000 -0.00861 -0.00877 1.83475 A19 2.08191 -0.00093 0.00000 -0.06855 -0.07005 2.01185 A20 1.87856 0.00032 0.00000 0.02499 0.02579 1.90435 A21 1.88417 0.00029 0.00000 0.01993 0.02062 1.90479 A22 1.87920 0.00029 0.00000 0.02055 0.02117 1.90037 A23 1.88388 0.00039 0.00000 0.02711 0.02788 1.91176 A24 1.84244 -0.00032 0.00000 -0.02063 -0.02140 1.82104 A25 2.02595 0.00106 0.00000 0.05898 0.05737 2.08332 A26 1.89476 0.00002 0.00000 -0.00091 0.00023 1.89499 A27 1.88461 -0.00027 0.00000 -0.01489 -0.01460 1.87001 A28 1.90256 -0.00071 0.00000 -0.03892 -0.03860 1.86396 A29 1.90766 -0.00026 0.00000 -0.01030 -0.01016 1.89750 A30 1.83923 0.00008 0.00000 0.00142 0.00078 1.84002 A31 2.12276 -0.00063 0.00000 -0.03795 -0.03791 2.08485 A32 2.00267 0.00064 0.00000 0.00600 0.00603 2.00870 A33 2.15769 -0.00001 0.00000 0.03186 0.03175 2.18944 A34 2.18734 -0.00226 0.00000 -0.14879 -0.14746 2.03988 A35 2.12183 -0.00059 0.00000 -0.04602 -0.04669 2.07514 A36 1.97402 0.00285 0.00000 0.19482 0.19415 2.16817 A37 2.02781 0.00172 0.00000 0.10441 0.10651 2.13432 A38 1.89412 -0.00066 0.00000 -0.04172 -0.04159 1.85253 A39 1.89396 -0.00064 0.00000 -0.03836 -0.03868 1.85529 A40 1.90696 -0.00058 0.00000 -0.03646 -0.03613 1.87084 A41 1.89957 -0.00048 0.00000 -0.03016 -0.03024 1.86933 A42 1.83133 0.00055 0.00000 0.03682 0.03589 1.86722 A43 2.06966 0.00037 0.00000 0.01989 0.01955 2.08922 A44 1.88926 -0.00017 0.00000 -0.00958 -0.00948 1.87978 A45 1.88481 -0.00020 0.00000 -0.01277 -0.01293 1.87188 A46 1.88523 -0.00001 0.00000 0.00089 0.00100 1.88622 A47 1.87898 0.00008 0.00000 0.00717 0.00735 1.88633 A48 1.84353 -0.00013 0.00000 -0.00862 -0.00878 1.83475 A49 2.08194 -0.00093 0.00000 -0.06853 -0.07003 2.01191 A50 1.87856 0.00032 0.00000 0.02500 0.02579 1.90435 A51 1.88415 0.00029 0.00000 0.01991 0.02060 1.90475 A52 1.87921 0.00029 0.00000 0.02054 0.02116 1.90036 A53 1.88386 0.00039 0.00000 0.02712 0.02790 1.91175 A54 1.84244 -0.00032 0.00000 -0.02064 -0.02141 1.82103 A55 2.02598 0.00106 0.00000 0.05901 0.05740 2.08338 A56 1.89474 0.00002 0.00000 -0.00091 0.00023 1.89497 A57 1.88460 -0.00027 0.00000 -0.01493 -0.01464 1.86996 A58 1.90259 -0.00071 0.00000 -0.03894 -0.03863 1.86396 A59 1.90762 -0.00026 0.00000 -0.01026 -0.01012 1.89750 A60 1.83923 0.00008 0.00000 0.00142 0.00078 1.84001 D1 -0.01949 0.00010 0.00000 0.00900 0.00876 -0.01073 D2 3.12564 0.00008 0.00000 0.00547 0.00545 3.13110 D3 3.13551 0.00022 0.00000 0.01840 0.01817 -3.12950 D4 -0.00254 0.00020 0.00000 0.01486 0.01486 0.01233 D5 0.15780 0.00016 0.00000 0.00791 0.00777 0.16557 D6 2.30721 0.00000 0.00000 -0.00193 -0.00173 2.30549 D7 -1.99025 -0.00003 0.00000 -0.00832 -0.00807 -1.99832 D8 -2.99637 0.00004 0.00000 -0.00123 -0.00159 -2.99797 D9 -0.84696 -0.00012 0.00000 -0.01106 -0.01109 -0.85805 D10 1.13876 -0.00016 0.00000 -0.01745 -0.01743 1.12133 D11 -1.89775 0.00025 0.00000 0.00708 0.00723 -1.89052 D12 1.25612 0.00037 0.00000 0.01547 0.01547 1.27159 D13 1.25615 0.00037 0.00000 0.01546 0.01546 1.27161 D14 -1.87317 0.00049 0.00000 0.02385 0.02370 -1.84947 D15 -0.08583 -0.00013 0.00000 -0.00925 -0.00943 -0.09526 D16 2.07026 -0.00018 0.00000 -0.01570 -0.01617 2.05409 D17 -2.23200 -0.00021 0.00000 -0.01347 -0.01319 -2.24519 D18 3.05248 -0.00011 0.00000 -0.00634 -0.00640 3.04609 D19 -1.07461 -0.00017 0.00000 -0.01279 -0.01314 -1.08775 D20 0.90631 -0.00019 0.00000 -0.01055 -0.01015 0.89616 D21 0.04401 0.00005 0.00000 0.00125 0.00124 0.04525 D22 2.19777 0.00016 0.00000 0.00914 0.00909 2.20686 D23 -2.09733 -0.00017 0.00000 -0.01216 -0.01202 -2.10935 D24 -2.10539 0.00013 0.00000 0.00966 0.00974 -2.09565 D25 0.04837 0.00025 0.00000 0.01754 0.01758 0.06595 D26 2.03645 -0.00008 0.00000 -0.00376 -0.00352 2.03293 D27 2.18726 0.00005 0.00000 0.00149 0.00140 2.18866 D28 -1.94217 0.00016 0.00000 0.00937 0.00925 -1.93291 D29 0.04591 -0.00017 0.00000 -0.01193 -0.01186 0.03406 D30 0.09054 0.00019 0.00000 0.01244 0.01266 0.10320 D31 2.23586 0.00018 0.00000 0.01150 0.01135 2.24722 D32 -2.06614 0.00011 0.00000 0.00960 0.00992 -2.05622 D33 -2.06521 0.00015 0.00000 0.00978 0.00991 -2.05530 D34 0.08012 0.00014 0.00000 0.00884 0.00860 0.08872 D35 2.06130 0.00007 0.00000 0.00694 0.00717 2.06847 D36 2.23481 0.00026 0.00000 0.01579 0.01597 2.25078 D37 -1.90306 0.00026 0.00000 0.01486 0.01467 -1.88839 D38 0.07813 0.00018 0.00000 0.01296 0.01324 0.09136 D39 -0.18658 -0.00027 0.00000 -0.01391 -0.01382 -0.20040 D40 -2.33191 -0.00050 0.00000 -0.02422 -0.02361 -2.35552 D41 1.94938 -0.00007 0.00000 0.00082 0.00073 1.95011 D42 -2.33158 -0.00028 0.00000 -0.01513 -0.01494 -2.34653 D43 1.80627 -0.00051 0.00000 -0.02544 -0.02474 1.78153 D44 -0.19563 -0.00007 0.00000 -0.00040 -0.00039 -0.19602 D45 1.97025 -0.00024 0.00000 -0.01457 -0.01490 1.95534 D46 -0.17509 -0.00047 0.00000 -0.02488 -0.02470 -0.19978 D47 -2.17699 -0.00003 0.00000 0.00016 -0.00035 -2.17734 D48 3.13541 0.00022 0.00000 0.01842 0.01819 -3.12958 D49 -0.00252 0.00020 0.00000 0.01480 0.01480 0.01229 D50 -0.01957 0.00010 0.00000 0.00902 0.00877 -0.01080 D51 3.12568 0.00008 0.00000 0.00540 0.00539 3.13107 D52 -2.99684 0.00004 0.00000 -0.00127 -0.00164 -2.99848 D53 -0.84737 -0.00012 0.00000 -0.01112 -0.01115 -0.85852 D54 1.13833 -0.00016 0.00000 -0.01754 -0.01752 1.12081 D55 0.15731 0.00016 0.00000 0.00787 0.00773 0.16504 D56 2.30678 0.00000 0.00000 -0.00198 -0.00178 2.30500 D57 -1.99071 -0.00003 0.00000 -0.00839 -0.00815 -1.99885 D58 -0.08561 -0.00013 0.00000 -0.00928 -0.00946 -0.09507 D59 2.07049 -0.00018 0.00000 -0.01569 -0.01616 2.05433 D60 -2.23177 -0.00020 0.00000 -0.01345 -0.01318 -2.24495 D61 3.05259 -0.00011 0.00000 -0.00630 -0.00636 3.04623 D62 -1.07449 -0.00017 0.00000 -0.01271 -0.01306 -1.08755 D63 0.90643 -0.00019 0.00000 -0.01048 -0.01008 0.89636 D64 0.04423 0.00005 0.00000 0.00131 0.00130 0.04553 D65 2.19796 0.00017 0.00000 0.00920 0.00915 2.20710 D66 -2.09716 -0.00017 0.00000 -0.01211 -0.01197 -2.10912 D67 -2.10519 0.00013 0.00000 0.00971 0.00980 -2.09540 D68 0.04853 0.00025 0.00000 0.01760 0.01764 0.06617 D69 2.03660 -0.00008 0.00000 -0.00370 -0.00347 2.03314 D70 2.18746 0.00005 0.00000 0.00154 0.00146 2.18892 D71 -1.94200 0.00017 0.00000 0.00943 0.00931 -1.93270 D72 0.04607 -0.00017 0.00000 -0.01187 -0.01180 0.03427 D73 0.08977 0.00019 0.00000 0.01238 0.01261 0.10238 D74 2.23513 0.00018 0.00000 0.01144 0.01130 2.24643 D75 -2.06689 0.00011 0.00000 0.00952 0.00984 -2.05704 D76 -2.06595 0.00015 0.00000 0.00974 0.00987 -2.05608 D77 0.07941 0.00014 0.00000 0.00880 0.00856 0.08797 D78 2.06058 0.00007 0.00000 0.00688 0.00711 2.06769 D79 2.23407 0.00026 0.00000 0.01576 0.01594 2.25001 D80 -1.90375 0.00026 0.00000 0.01482 0.01463 -1.88912 D81 0.07742 0.00018 0.00000 0.01290 0.01318 0.09059 D82 -0.18568 -0.00027 0.00000 -0.01387 -0.01378 -0.19946 D83 -2.33105 -0.00050 0.00000 -0.02418 -0.02357 -2.35462 D84 1.95025 -0.00007 0.00000 0.00085 0.00077 1.95102 D85 -2.33073 -0.00028 0.00000 -0.01509 -0.01491 -2.34564 D86 1.80709 -0.00050 0.00000 -0.02541 -0.02470 1.78239 D87 -0.19479 -0.00007 0.00000 -0.00037 -0.00036 -0.19516 D88 1.97111 -0.00024 0.00000 -0.01452 -0.01485 1.95626 D89 -0.17425 -0.00047 0.00000 -0.02483 -0.02465 -0.19890 D90 -2.17614 -0.00003 0.00000 0.00020 -0.00031 -2.17645 Item Value Threshold Converged? Maximum Force 0.004430 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.255491 0.001800 NO RMS Displacement 0.072525 0.001200 NO Predicted change in Energy=-2.863311D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.784046 0.240883 0.036590 2 6 0 -0.566987 0.265321 0.759258 3 6 0 0.159773 1.571002 0.815335 4 6 0 -0.310152 2.812120 0.023294 5 6 0 -1.606991 2.739508 -0.816502 6 6 0 -2.413896 1.431220 -0.671263 7 6 0 -2.619060 -1.117107 -0.048985 8 6 0 -2.668908 -1.827699 -1.272380 9 6 0 -3.480376 -3.083616 -1.292097 10 6 0 -4.134718 -3.663813 -0.017835 11 6 0 -4.007219 -2.903802 1.323229 12 6 0 -3.330614 -1.518849 1.234289 13 1 0 -0.240808 -0.592016 1.203914 14 1 0 0.193788 1.855996 1.874510 15 1 0 -0.413057 3.664913 0.752163 16 1 0 -2.269383 3.607557 -0.546866 17 1 0 -2.707664 1.117803 -1.700471 18 1 0 -2.159040 -1.461807 -2.075704 19 1 0 -4.282943 -2.916874 -2.021667 20 1 0 -5.230665 -3.812181 -0.232654 21 1 0 -5.029673 -2.781049 1.775601 22 1 0 -2.602595 -1.461087 2.077200 23 1 0 1.219674 1.356908 0.497836 24 1 0 0.533840 3.110836 -0.661606 25 1 0 -1.358730 2.904892 -1.882530 26 1 0 -3.374884 1.658450 -0.143449 27 1 0 -4.096456 -0.730413 1.447679 28 1 0 -3.460799 -3.536810 2.048482 29 1 0 -3.720399 -4.701925 0.127665 30 1 0 -2.811637 -3.885668 -1.715907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415655 0.000000 3 C 2.480744 1.495368 0.000000 4 C 2.963748 2.663418 1.545488 0.000000 5 C 2.646175 3.112271 2.673902 1.546713 0.000000 6 C 1.521404 2.610897 2.975447 2.610563 1.543959 7 C 1.596467 2.602953 3.961678 4.557972 4.060400 8 C 2.602962 3.595324 4.889903 5.363807 4.711143 9 C 3.961722 4.889916 6.273549 6.822044 6.135515 10 C 4.557990 5.363830 6.822031 7.521085 6.930354 11 C 4.060416 4.711326 6.135605 6.930361 6.495113 12 C 2.631162 3.323635 4.680331 5.417287 5.030927 13 H 2.106644 1.019381 2.233854 3.603722 4.128873 14 H 3.146167 2.086339 1.097374 2.143625 3.356329 15 H 3.757078 3.403082 2.171771 1.126541 2.177743 16 H 3.451155 3.971732 3.450209 2.190066 1.124712 17 H 2.153936 3.370384 3.841466 3.404430 2.150072 18 H 2.738898 3.681660 4.788834 5.107899 4.420565 19 H 4.522426 5.627454 6.922957 7.265419 6.372425 20 H 5.327194 6.273739 7.689847 8.255805 7.509762 21 H 4.763437 5.498080 6.840527 7.525158 6.993590 22 H 2.780433 2.976768 4.291449 5.266320 5.197089 23 H 3.237374 2.109991 1.126957 2.164070 3.410147 24 H 3.754557 3.365654 2.166187 1.127227 2.178310 25 H 3.310719 3.817491 3.370992 2.177220 1.106978 26 H 2.138382 3.261897 3.663429 3.278924 2.178792 27 H 2.877817 3.731295 4.879739 5.377222 4.833664 28 H 4.596757 4.948984 6.381139 7.371355 7.144012 29 H 5.309342 5.917470 7.407985 8.252367 7.793130 30 H 4.599523 5.328753 6.709076 7.358167 6.793605 6 7 8 9 10 6 C 0.000000 7 C 2.631215 0.000000 8 C 3.323691 1.415669 0.000000 9 C 4.680444 2.480797 1.495392 0.000000 10 C 5.417339 2.963765 2.663418 1.545489 0.000000 11 C 5.030814 2.646174 3.112275 2.673916 1.546715 12 C 3.629656 1.521347 2.610867 2.975492 2.610607 13 H 3.511707 2.738897 3.681659 4.788836 5.107949 14 H 3.668980 4.522310 5.627392 6.922908 7.265344 15 H 3.319471 5.326913 6.273469 7.689610 8.255537 16 H 2.184675 4.763676 5.497999 6.840590 7.525435 17 H 1.115256 2.780302 2.976700 4.291361 5.266080 18 H 3.225990 2.106662 1.019398 2.233883 3.603743 19 H 4.921671 3.146290 2.086347 1.097355 2.143649 20 H 5.968233 3.757344 3.403204 2.171805 1.126614 21 H 5.529253 3.450924 3.971432 3.450021 2.190122 22 H 3.994383 2.153893 3.370235 3.841258 3.404200 23 H 3.817741 4.599526 5.328832 6.709142 7.358198 24 H 3.392691 5.309575 5.917750 7.408285 8.252620 25 H 2.179967 4.596390 4.948360 6.380613 7.370963 26 H 1.119696 2.878179 3.731772 4.880340 5.377696 27 H 3.463175 2.138279 3.262001 3.663809 3.279334 28 H 5.759717 3.311020 3.817889 3.371237 2.177146 29 H 6.321448 3.754341 3.365552 2.166163 1.127167 30 H 5.433118 3.237382 2.110054 1.126993 2.164072 11 12 13 14 15 11 C 0.000000 12 C 1.543955 0.000000 13 H 4.420910 3.225964 0.000000 14 H 6.372444 4.921470 2.575137 0.000000 15 H 7.509469 5.967912 4.284296 2.213618 0.000000 16 H 6.993934 5.529806 4.981642 3.872756 2.266432 17 H 5.196624 3.994097 4.176639 4.663029 4.215258 18 H 4.128905 3.511679 3.897698 5.669904 6.109709 19 H 3.356266 3.669149 5.669938 7.615878 8.123427 20 H 2.177784 3.319862 6.109980 8.123611 8.949086 21 H 1.124776 2.184713 5.296406 6.985450 7.994435 22 H 2.150086 1.115279 2.663822 4.343256 5.729369 23 H 6.793772 5.432998 2.535717 1.787949 2.838552 24 H 7.793372 6.321582 4.217980 2.849937 1.789513 25 H 7.143690 5.759546 4.796275 4.198315 2.900610 26 H 4.833750 3.463431 4.086859 4.104462 3.687877 27 H 2.178777 1.119679 3.865824 5.027712 5.776683 28 H 1.106918 2.179914 4.444485 6.516796 7.926789 29 H 2.178276 3.392421 5.491559 7.834453 9.018453 30 H 3.410253 3.817699 5.097319 7.408804 8.297941 16 17 18 19 20 16 H 0.000000 17 H 2.778807 0.000000 18 H 5.296034 2.663865 0.000000 19 H 6.985532 4.343189 2.575093 0.000000 20 H 7.995025 5.729289 4.284387 2.213666 0.000000 21 H 7.336712 5.716279 4.981314 3.872377 2.266434 22 H 5.717333 4.575205 4.176524 4.663003 4.215427 23 H 4.281395 4.507073 5.097448 7.408907 8.298191 24 H 2.849203 3.944461 5.491843 7.834823 9.018962 25 H 1.762676 2.246432 4.443633 6.516390 7.926729 26 H 2.276816 1.778144 3.866251 5.028506 5.777515 27 H 5.112181 3.905828 4.086900 4.105089 3.688799 28 H 7.693977 6.023892 4.796783 4.198375 2.900317 29 H 8.462147 6.183603 4.217943 2.849999 1.789519 30 H 7.603231 5.004575 2.535831 1.787958 2.838509 21 22 23 24 25 21 H 0.000000 22 H 2.779203 0.000000 23 H 7.603270 5.004520 0.000000 24 H 8.462090 6.183911 2.211546 0.000000 25 H 7.693353 6.023988 3.835435 2.261612 0.000000 26 H 5.111774 3.906306 4.648886 4.201908 2.939881 27 H 2.276737 1.778145 5.789676 6.375258 5.639228 28 H 1.762670 2.246323 6.946928 8.215407 7.833714 29 H 2.849501 3.943755 7.826290 8.930886 8.214745 30 H 4.281413 4.506656 6.974004 7.826547 6.946252 26 27 28 29 30 26 H 0.000000 27 H 2.959565 0.000000 28 H 5.639386 2.939538 0.000000 29 H 6.375520 4.201995 2.261509 0.000000 30 H 5.790261 4.649158 3.835848 2.211534 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.796527 -0.052254 -0.058388 2 6 0 1.425772 -1.094865 -0.780256 3 6 0 2.919288 -1.147638 -0.727799 4 6 0 3.760162 -0.053081 -0.032524 5 6 0 3.049997 1.115448 0.690336 6 6 0 1.512247 1.003259 0.771254 7 6 0 -0.796521 0.052183 -0.058408 8 6 0 -1.425740 1.094939 -0.780116 9 6 0 -2.919286 1.147678 -0.727817 10 6 0 -3.760174 0.053061 -0.032650 11 6 0 -3.050036 -1.115266 0.690568 12 6 0 -1.512235 -1.003458 0.770973 13 1 0 0.846501 -1.755328 -1.297335 14 1 0 3.174298 -2.103322 -0.252542 15 1 0 4.438982 -0.561735 0.708805 16 1 0 3.463413 1.209686 1.732058 17 1 0 1.101468 2.004782 0.502907 18 1 0 -0.846423 1.755520 -1.297027 19 1 0 -3.174366 2.103348 -0.252614 20 1 0 -4.439302 0.561745 0.708487 21 1 0 -3.463179 -1.208923 1.732520 22 1 0 -1.101772 -2.004986 0.502068 23 1 0 3.271394 -1.207233 -1.796679 24 1 0 4.449050 0.383819 -0.810466 25 1 0 3.326291 2.067921 0.198546 26 1 0 1.219731 0.837826 1.839330 27 1 0 -1.219297 -0.838529 1.838993 28 1 0 -3.326715 -2.067849 0.199344 29 1 0 -4.448768 -0.384014 -0.810667 30 1 0 -3.271315 1.207243 -1.796762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1638760 0.4433750 0.4157749 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 394.6316185949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000003 -0.000001 0.003126 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.393580777173E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027835446 -0.034815038 0.027652752 2 6 -0.098755040 0.035035710 -0.071295360 3 6 0.011905479 -0.006016295 -0.002281396 4 6 -0.001393692 0.003277145 -0.003249542 5 6 0.003995051 -0.006168852 0.012501811 6 6 0.002492164 -0.012208990 0.006130144 7 6 0.019819473 0.006802646 -0.048132988 8 6 -0.017309232 0.033185809 0.121082253 9 6 0.009584551 -0.006598817 -0.006921640 10 6 -0.001163266 -0.001775029 0.004316691 11 6 -0.001079954 0.004447851 -0.013776932 12 6 0.006713260 0.006792442 -0.010052627 13 1 0.016509821 -0.020691873 0.015644562 14 1 0.002879973 0.002510644 0.007861963 15 1 0.000564852 -0.007429159 -0.005898929 16 1 0.005200820 -0.007487162 -0.000755309 17 1 -0.000189241 -0.002247730 0.003112182 18 1 0.012200836 0.003807643 -0.027955293 19 1 -0.005458814 -0.000997883 -0.006760990 20 1 0.009223011 0.001699254 0.001721621 21 1 0.007805487 -0.000148631 -0.004822708 22 1 -0.000080758 0.002402459 -0.003003759 23 1 -0.004720162 0.002208351 0.003192720 24 1 -0.007698922 -0.002216929 0.005217162 25 1 0.000674612 -0.002149707 0.000927746 26 1 0.004301390 -0.001654121 -0.001312648 27 1 0.003319155 -0.002827813 -0.001953515 28 1 0.001352814 0.000949153 -0.001768829 29 1 -0.003581366 0.008829253 -0.000374542 30 1 -0.004947748 0.003485668 0.000955404 ------------------------------------------------------------------- Cartesian Forces: Max 0.121082253 RMS 0.021496280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082207310 RMS 0.012058169 Search for a local minimum. Step number 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 15 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93313. Iteration 1 RMS(Cart)= 0.06518247 RMS(Int)= 0.00207896 Iteration 2 RMS(Cart)= 0.00439068 RMS(Int)= 0.00003215 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00003162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67520 -0.08219 -0.14522 0.00000 -0.14525 2.52995 R2 2.87504 -0.02954 -0.03959 0.00000 -0.03957 2.83547 R3 3.01689 -0.07026 -0.19955 0.00000 -0.19955 2.81734 R4 2.82584 -0.00458 -0.00677 0.00000 -0.00683 2.81901 R5 1.92635 0.02951 0.13674 0.00000 0.13674 2.06310 R6 2.92055 -0.01166 -0.01624 0.00000 -0.01627 2.90428 R7 2.07374 0.00833 0.02720 0.00000 0.02720 2.10094 R8 2.12964 -0.00576 -0.02845 0.00000 -0.02845 2.10119 R9 2.92286 -0.01290 -0.01562 0.00000 -0.01559 2.90728 R10 2.12885 -0.00949 -0.03415 0.00000 -0.03415 2.09470 R11 2.13015 -0.00952 -0.03419 0.00000 -0.03419 2.09596 R12 2.91766 -0.01008 -0.01619 0.00000 -0.01613 2.90153 R13 2.12540 -0.00902 -0.02861 0.00000 -0.02861 2.09679 R14 2.09189 -0.00106 0.00408 0.00000 0.00408 2.09597 R15 2.10753 -0.00219 -0.00705 0.00000 -0.00705 2.10048 R16 2.11592 -0.00465 -0.01533 0.00000 -0.01533 2.10058 R17 2.67523 -0.08221 -0.14525 0.00000 -0.14528 2.52995 R18 2.87493 -0.02951 -0.03949 0.00000 -0.03947 2.83546 R19 2.82588 -0.00460 -0.00682 0.00000 -0.00688 2.81901 R20 1.92638 0.02950 0.13671 0.00000 0.13671 2.06310 R21 2.92055 -0.01166 -0.01625 0.00000 -0.01627 2.90428 R22 2.07370 0.00834 0.02724 0.00000 0.02724 2.10094 R23 2.12971 -0.00578 -0.02851 0.00000 -0.02851 2.10120 R24 2.92287 -0.01290 -0.01562 0.00000 -0.01559 2.90728 R25 2.12899 -0.00952 -0.03429 0.00000 -0.03429 2.09471 R26 2.13004 -0.00950 -0.03408 0.00000 -0.03408 2.09596 R27 2.91765 -0.01008 -0.01618 0.00000 -0.01612 2.90154 R28 2.12552 -0.00905 -0.02874 0.00000 -0.02874 2.09678 R29 2.09177 -0.00103 0.00420 0.00000 0.00420 2.09597 R30 2.10757 -0.00220 -0.00709 0.00000 -0.00709 2.10048 R31 2.11589 -0.00463 -0.01530 0.00000 -0.01530 2.10059 A1 2.18942 0.00818 -0.02963 0.00000 -0.02963 2.15980 A2 2.08485 -0.00314 0.03538 0.00000 0.03538 2.12023 A3 2.00871 -0.00503 -0.00562 0.00000 -0.00562 2.00309 A4 2.03985 0.01919 0.13762 0.00000 0.13754 2.17739 A5 2.07515 -0.00127 0.04356 0.00000 0.04360 2.11875 A6 2.16818 -0.01791 -0.18118 0.00000 -0.18114 1.98704 A7 2.13435 -0.01564 -0.09942 0.00000 -0.09956 2.03479 A8 1.85253 0.00534 0.03879 0.00000 0.03879 1.89132 A9 1.85526 0.00571 0.03613 0.00000 0.03615 1.89142 A10 1.87079 0.00475 0.03376 0.00000 0.03374 1.90453 A11 1.86936 0.00368 0.02819 0.00000 0.02819 1.89755 A12 1.86723 -0.00302 -0.03350 0.00000 -0.03344 1.83379 A13 2.08920 -0.00805 -0.01825 0.00000 -0.01823 2.07097 A14 1.87981 0.00228 0.00883 0.00000 0.00883 1.88863 A15 1.87186 0.00316 0.01209 0.00000 0.01210 1.88396 A16 1.88624 0.00275 -0.00092 0.00000 -0.00092 1.88532 A17 1.88632 0.00149 -0.00687 0.00000 -0.00688 1.87944 A18 1.83475 -0.00095 0.00819 0.00000 0.00820 1.84295 A19 2.01185 0.00383 0.06537 0.00000 0.06546 2.07732 A20 1.90435 -0.00140 -0.02406 0.00000 -0.02411 1.88023 A21 1.90479 -0.00119 -0.01924 0.00000 -0.01928 1.88551 A22 1.90037 -0.00126 -0.01976 0.00000 -0.01979 1.88058 A23 1.91176 -0.00175 -0.02601 0.00000 -0.02606 1.88570 A24 1.82104 0.00156 0.01996 0.00000 0.02001 1.84106 A25 2.08332 -0.00763 -0.05353 0.00000 -0.05343 2.02988 A26 1.89499 0.00006 -0.00021 0.00000 -0.00029 1.89470 A27 1.87001 0.00179 0.01362 0.00000 0.01360 1.88361 A28 1.86396 0.00465 0.03602 0.00000 0.03600 1.89996 A29 1.89750 0.00277 0.00948 0.00000 0.00947 1.90698 A30 1.84002 -0.00106 -0.00073 0.00000 -0.00069 1.83932 A31 2.08485 -0.00315 0.03538 0.00000 0.03538 2.12022 A32 2.00870 -0.00503 -0.00563 0.00000 -0.00563 2.00307 A33 2.18944 0.00818 -0.02962 0.00000 -0.02962 2.15982 A34 2.03988 0.01918 0.13760 0.00000 0.13752 2.17740 A35 2.07514 -0.00127 0.04356 0.00000 0.04360 2.11874 A36 2.16817 -0.01791 -0.18117 0.00000 -0.18113 1.98704 A37 2.13432 -0.01564 -0.09939 0.00000 -0.09953 2.03480 A38 1.85253 0.00534 0.03881 0.00000 0.03880 1.89133 A39 1.85529 0.00571 0.03609 0.00000 0.03611 1.89140 A40 1.87084 0.00475 0.03371 0.00000 0.03369 1.90453 A41 1.86933 0.00368 0.02822 0.00000 0.02823 1.89756 A42 1.86722 -0.00301 -0.03349 0.00000 -0.03343 1.83379 A43 2.08922 -0.00804 -0.01825 0.00000 -0.01823 2.07099 A44 1.87978 0.00228 0.00884 0.00000 0.00884 1.88862 A45 1.87188 0.00316 0.01207 0.00000 0.01208 1.88396 A46 1.88622 0.00275 -0.00093 0.00000 -0.00093 1.88529 A47 1.88633 0.00149 -0.00686 0.00000 -0.00687 1.87946 A48 1.83475 -0.00095 0.00819 0.00000 0.00820 1.84295 A49 2.01191 0.00382 0.06535 0.00000 0.06544 2.07735 A50 1.90435 -0.00140 -0.02407 0.00000 -0.02412 1.88024 A51 1.90475 -0.00119 -0.01922 0.00000 -0.01926 1.88548 A52 1.90036 -0.00126 -0.01974 0.00000 -0.01978 1.88058 A53 1.91175 -0.00174 -0.02603 0.00000 -0.02608 1.88567 A54 1.82103 0.00156 0.01998 0.00000 0.02002 1.84105 A55 2.08338 -0.00764 -0.05356 0.00000 -0.05346 2.02992 A56 1.89497 0.00006 -0.00021 0.00000 -0.00029 1.89469 A57 1.86996 0.00180 0.01367 0.00000 0.01365 1.88360 A58 1.86396 0.00465 0.03604 0.00000 0.03602 1.89998 A59 1.89750 0.00276 0.00944 0.00000 0.00943 1.90694 A60 1.84001 -0.00106 -0.00073 0.00000 -0.00069 1.83932 D1 -0.01073 0.00041 -0.00818 0.00000 -0.00816 -0.01889 D2 3.13110 -0.00012 -0.00509 0.00000 -0.00509 3.12601 D3 -3.12950 0.00059 -0.01696 0.00000 -0.01694 3.13674 D4 0.01233 0.00006 -0.01387 0.00000 -0.01387 -0.00154 D5 0.16557 0.00028 -0.00725 0.00000 -0.00724 0.15833 D6 2.30549 0.00093 0.00161 0.00000 0.00160 2.30709 D7 -1.99832 0.00063 0.00753 0.00000 0.00751 -1.99081 D8 -2.99797 0.00012 0.00149 0.00000 0.00151 -2.99646 D9 -0.85805 0.00078 0.01035 0.00000 0.01035 -0.84769 D10 1.12133 0.00047 0.01627 0.00000 0.01627 1.13759 D11 -1.89052 0.00006 -0.00675 0.00000 -0.00676 -1.89727 D12 1.27159 0.00005 -0.01443 0.00000 -0.01443 1.25716 D13 1.27161 0.00005 -0.01443 0.00000 -0.01443 1.25718 D14 -1.84947 0.00004 -0.02211 0.00000 -0.02210 -1.87157 D15 -0.09526 -0.00110 0.00880 0.00000 0.00881 -0.08645 D16 2.05409 -0.00125 0.01509 0.00000 0.01512 2.06921 D17 -2.24519 0.00025 0.01231 0.00000 0.01229 -2.23290 D18 3.04609 -0.00053 0.00597 0.00000 0.00597 3.05206 D19 -1.08775 -0.00069 0.01226 0.00000 0.01228 -1.07547 D20 0.89616 0.00082 0.00948 0.00000 0.00945 0.90561 D21 0.04525 -0.00035 -0.00116 0.00000 -0.00116 0.04409 D22 2.20686 -0.00066 -0.00848 0.00000 -0.00848 2.19838 D23 -2.10935 0.00082 0.01122 0.00000 0.01121 -2.09815 D24 -2.09565 -0.00031 -0.00909 0.00000 -0.00909 -2.10474 D25 0.06595 -0.00062 -0.01641 0.00000 -0.01641 0.04954 D26 2.03293 0.00086 0.00329 0.00000 0.00327 2.03620 D27 2.18866 -0.00088 -0.00131 0.00000 -0.00131 2.18736 D28 -1.93291 -0.00119 -0.00863 0.00000 -0.00862 -1.94154 D29 0.03406 0.00029 0.01106 0.00000 0.01106 0.04512 D30 0.10320 -0.00014 -0.01181 0.00000 -0.01183 0.09137 D31 2.24722 -0.00016 -0.01059 0.00000 -0.01059 2.23663 D32 -2.05622 0.00032 -0.00926 0.00000 -0.00928 -2.06550 D33 -2.05530 0.00043 -0.00925 0.00000 -0.00926 -2.06455 D34 0.08872 0.00041 -0.00803 0.00000 -0.00801 0.08071 D35 2.06847 0.00089 -0.00669 0.00000 -0.00671 2.06176 D36 2.25078 -0.00057 -0.01491 0.00000 -0.01492 2.23586 D37 -1.88839 -0.00059 -0.01369 0.00000 -0.01367 -1.90206 D38 0.09136 -0.00010 -0.01235 0.00000 -0.01237 0.07899 D39 -0.20040 -0.00023 0.01290 0.00000 0.01289 -0.18750 D40 -2.35552 0.00123 0.02203 0.00000 0.02200 -2.33353 D41 1.95011 -0.00117 -0.00068 0.00000 -0.00068 1.94943 D42 -2.34653 -0.00013 0.01394 0.00000 0.01393 -2.33259 D43 1.78153 0.00133 0.02308 0.00000 0.02304 1.80457 D44 -0.19602 -0.00108 0.00037 0.00000 0.00036 -0.19566 D45 1.95534 -0.00038 0.01391 0.00000 0.01393 1.96927 D46 -0.19978 0.00108 0.02305 0.00000 0.02303 -0.17675 D47 -2.17734 -0.00133 0.00033 0.00000 0.00036 -2.17698 D48 -3.12958 0.00059 -0.01697 0.00000 -0.01696 3.13665 D49 0.01229 0.00006 -0.01381 0.00000 -0.01381 -0.00153 D50 -0.01080 0.00041 -0.00819 0.00000 -0.00817 -0.01897 D51 3.13107 -0.00012 -0.00503 0.00000 -0.00503 3.12604 D52 -2.99848 0.00012 0.00153 0.00000 0.00155 -2.99693 D53 -0.85852 0.00077 0.01040 0.00000 0.01041 -0.84811 D54 1.12081 0.00047 0.01635 0.00000 0.01635 1.13716 D55 0.16504 0.00028 -0.00722 0.00000 -0.00721 0.15784 D56 2.30500 0.00093 0.00166 0.00000 0.00165 2.30665 D57 -1.99885 0.00063 0.00760 0.00000 0.00758 -1.99127 D58 -0.09507 -0.00110 0.00882 0.00000 0.00884 -0.08623 D59 2.05433 -0.00125 0.01508 0.00000 0.01511 2.06944 D60 -2.24495 0.00025 0.01230 0.00000 0.01228 -2.23267 D61 3.04623 -0.00053 0.00593 0.00000 0.00593 3.05217 D62 -1.08755 -0.00069 0.01219 0.00000 0.01221 -1.07534 D63 0.89636 0.00082 0.00940 0.00000 0.00938 0.90573 D64 0.04553 -0.00035 -0.00121 0.00000 -0.00121 0.04432 D65 2.20710 -0.00066 -0.00853 0.00000 -0.00853 2.19857 D66 -2.10912 0.00082 0.01117 0.00000 0.01116 -2.09796 D67 -2.09540 -0.00031 -0.00914 0.00000 -0.00915 -2.10454 D68 0.06617 -0.00062 -0.01646 0.00000 -0.01646 0.04971 D69 2.03314 0.00086 0.00324 0.00000 0.00322 2.03636 D70 2.18892 -0.00088 -0.00136 0.00000 -0.00136 2.18756 D71 -1.93270 -0.00119 -0.00869 0.00000 -0.00868 -1.94137 D72 0.03427 0.00029 0.01101 0.00000 0.01101 0.04528 D73 0.10238 -0.00014 -0.01176 0.00000 -0.01178 0.09060 D74 2.24643 -0.00016 -0.01054 0.00000 -0.01053 2.23590 D75 -2.05704 0.00032 -0.00919 0.00000 -0.00920 -2.06625 D76 -2.05608 0.00043 -0.00921 0.00000 -0.00922 -2.06530 D77 0.08797 0.00041 -0.00799 0.00000 -0.00797 0.08000 D78 2.06769 0.00089 -0.00663 0.00000 -0.00664 2.06104 D79 2.25001 -0.00057 -0.01487 0.00000 -0.01489 2.23512 D80 -1.88912 -0.00059 -0.01365 0.00000 -0.01364 -1.90276 D81 0.09059 -0.00010 -0.01229 0.00000 -0.01231 0.07828 D82 -0.19946 -0.00023 0.01286 0.00000 0.01285 -0.18661 D83 -2.35462 0.00123 0.02200 0.00000 0.02196 -2.33266 D84 1.95102 -0.00117 -0.00071 0.00000 -0.00071 1.95031 D85 -2.34564 -0.00013 0.01391 0.00000 0.01390 -2.33174 D86 1.78239 0.00133 0.02305 0.00000 0.02300 1.80540 D87 -0.19516 -0.00107 0.00034 0.00000 0.00034 -0.19482 D88 1.95626 -0.00038 0.01386 0.00000 0.01388 1.97014 D89 -0.19890 0.00108 0.02300 0.00000 0.02299 -0.17591 D90 -2.17645 -0.00133 0.00029 0.00000 0.00032 -2.17613 Item Value Threshold Converged? Maximum Force 0.082207 0.000450 NO RMS Force 0.012058 0.000300 NO Maximum Displacement 0.238301 0.001800 NO RMS Displacement 0.067502 0.001200 NO Predicted change in Energy=-1.857239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848784 0.218095 0.044588 2 6 0 -0.693091 0.294081 0.716123 3 6 0 0.145290 1.522722 0.829663 4 6 0 -0.313821 2.745885 0.020289 5 6 0 -1.616337 2.646304 -0.792367 6 6 0 -2.473933 1.378346 -0.672629 7 6 0 -2.625952 -1.052213 -0.026295 8 6 0 -2.705608 -1.760750 -1.159428 9 6 0 -3.455746 -3.041265 -1.310763 10 6 0 -4.083274 -3.625648 -0.035343 11 6 0 -3.951988 -2.837598 1.279428 12 6 0 -3.307702 -1.444166 1.251583 13 1 0 -0.279894 -0.571948 1.236858 14 1 0 0.214271 1.801687 1.903652 15 1 0 -0.407435 3.605182 0.714226 16 1 0 -2.253048 3.512496 -0.517665 17 1 0 -2.769307 1.046804 -1.691613 18 1 0 -2.204937 -1.431934 -2.072178 19 1 0 -4.251261 -2.893220 -2.073175 20 1 0 -5.161709 -3.796166 -0.226677 21 1 0 -4.967893 -2.731938 1.712924 22 1 0 -2.572000 -1.371803 2.081642 23 1 0 1.184987 1.266407 0.530231 24 1 0 0.501250 3.016791 -0.681459 25 1 0 -1.365021 2.791217 -1.862893 26 1 0 -3.426126 1.627128 -0.155862 27 1 0 -4.081292 -0.677989 1.475526 28 1 0 -3.386309 -3.463265 1.999664 29 1 0 -3.647050 -4.631909 0.129965 30 1 0 -2.770907 -3.798641 -1.750888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338791 0.000000 3 C 2.508929 1.491754 0.000000 4 C 2.957436 2.576698 1.536879 0.000000 5 C 2.578900 2.942937 2.645137 1.538465 0.000000 6 C 1.500464 2.505126 3.022921 2.648845 1.535424 7 C 1.490871 2.469746 3.878497 4.446760 3.909632 8 C 2.469742 3.433693 4.781766 5.236615 4.554490 9 C 3.878496 4.781743 6.195067 6.718222 6.000051 10 C 4.446761 5.236632 6.718235 7.403262 6.782053 11 C 3.909674 4.554683 6.000197 6.782107 6.310371 12 C 2.519601 3.185029 4.572044 5.294897 4.875489 13 H 2.122991 1.091743 2.175828 3.534007 4.032491 14 H 3.196886 2.122830 1.111770 2.171968 3.366455 15 H 3.741425 3.323401 2.157655 1.108469 2.156551 16 H 3.366399 3.783371 3.395073 2.153529 1.109572 17 H 2.132725 3.267179 3.883066 3.441932 2.167114 18 H 2.707423 3.611015 4.761747 5.040725 4.314672 19 H 4.465097 5.531694 6.874348 7.189265 6.266548 20 H 5.211847 6.130868 7.587533 8.146253 7.375303 21 H 4.605961 5.331448 6.710210 7.384574 6.814316 22 H 2.683357 2.858341 4.162858 5.128733 5.031740 23 H 3.246318 2.123005 1.111903 2.166869 3.391283 24 H 3.725923 3.285245 2.154632 1.109135 2.152612 25 H 3.239363 3.652192 3.337661 2.157186 1.109138 26 H 2.124515 3.163361 3.706369 3.311962 2.172371 27 H 2.799043 3.605762 4.808769 5.294758 4.719138 28 H 4.442827 4.797765 6.221025 7.204974 6.946587 29 H 5.173353 5.773632 7.262981 8.096560 7.612284 30 H 4.495355 5.210935 6.593963 7.211461 6.617335 6 7 8 9 10 6 C 0.000000 7 C 2.519618 0.000000 8 C 3.185054 1.338790 0.000000 9 C 4.572104 2.508933 1.491753 0.000000 10 C 5.294909 2.957437 2.576698 1.536877 0.000000 11 C 4.875383 2.578930 2.942971 2.645152 1.538466 12 C 3.516295 1.500460 2.505138 3.022956 2.648877 13 H 3.501941 2.707434 3.611028 4.761716 5.040761 14 H 3.747383 4.465010 5.531646 6.874277 7.189197 15 H 3.339547 5.211672 6.130694 7.587361 8.146075 16 H 2.151140 4.606200 5.331397 6.710237 7.384813 17 H 1.111528 2.683227 2.858258 4.162758 5.128503 18 H 3.150995 2.122989 1.091744 2.175827 3.534010 19 H 4.833912 3.196975 2.122843 1.111770 2.171964 20 H 5.847956 3.741590 3.323458 2.157644 1.108471 21 H 5.367041 3.366162 3.783060 3.394843 2.153533 22 H 3.893449 2.132709 3.267058 3.882851 3.441713 23 H 3.853193 4.495440 5.211081 6.594066 7.211563 24 H 3.396512 5.173531 5.773845 7.263187 8.096747 25 H 2.154674 4.442409 4.797129 6.220437 7.204512 26 H 1.111582 2.799275 3.606108 4.809218 5.295094 27 H 3.380338 2.124506 3.163520 3.706723 3.312313 28 H 5.604888 3.239726 3.652639 3.337939 2.157170 29 H 6.176044 3.725758 3.285178 2.154633 1.109134 30 H 5.296417 3.246244 2.122991 1.111905 2.166870 11 12 13 14 15 11 C 0.000000 12 C 1.535426 0.000000 13 H 4.315004 3.150968 0.000000 14 H 6.266605 4.833741 2.514549 0.000000 15 H 7.375142 5.847753 4.211630 2.248077 0.000000 16 H 6.814664 5.367591 4.863576 3.857111 2.220908 17 H 5.031342 3.893225 4.170549 4.732601 4.232233 18 H 4.032536 3.501946 3.923657 5.667107 6.030555 19 H 3.366393 3.747542 5.667131 7.602518 8.048219 20 H 2.156532 3.339835 6.030724 8.048318 8.846942 21 H 1.109570 2.151145 5.183582 6.888030 7.871103 22 H 2.167134 1.111527 2.570443 4.226822 5.596923 23 H 6.617603 5.296396 2.454536 1.764964 2.835408 24 H 7.612508 6.176155 4.143570 2.870824 1.766310 25 H 6.946232 5.604680 4.700728 4.202404 2.867238 26 H 4.719149 3.380499 4.083428 4.186235 3.712444 27 H 2.172346 1.111584 3.810359 4.978348 5.694064 28 H 1.109140 2.154661 4.311774 6.379115 7.777466 29 H 2.152627 3.396305 5.389455 7.710183 8.870520 30 H 3.391367 3.853120 5.054040 7.323294 8.153489 16 17 18 19 20 16 H 0.000000 17 H 2.779265 0.000000 18 H 5.183263 2.570503 0.000000 19 H 6.888082 4.226768 2.514518 0.000000 20 H 7.871565 5.596784 4.211647 2.248062 0.000000 21 H 7.165115 5.541078 4.863223 3.856698 2.220855 22 H 5.542067 4.486206 4.170441 4.732561 4.232312 23 H 4.238289 4.541064 5.054222 7.323456 8.153718 24 H 2.803339 3.949405 5.389685 7.710478 8.870869 25 H 1.765920 2.245959 4.310947 6.378670 7.777253 26 H 2.249806 1.768254 3.810700 4.979005 5.694680 27 H 4.987530 3.837576 4.083546 4.186815 3.713196 28 H 7.502165 5.860627 4.701260 4.202512 2.866961 29 H 8.288184 6.027965 4.143545 2.870877 1.766310 30 H 7.432480 4.845809 2.454558 1.764965 2.835341 21 22 23 24 25 21 H 0.000000 22 H 2.779608 0.000000 23 H 7.432594 4.845821 0.000000 24 H 8.288092 6.028213 2.235963 0.000000 25 H 7.501493 5.860623 3.815054 2.220279 0.000000 26 H 4.987070 3.837909 4.675812 4.199012 2.918427 27 H 2.249694 1.768253 5.692799 6.269264 5.527980 28 H 1.765918 2.245892 6.739865 8.018270 7.623877 29 H 2.803618 3.948805 7.635373 8.738959 8.017602 30 H 4.238230 4.540638 6.819628 7.635497 6.739088 26 27 28 29 30 26 H 0.000000 27 H 2.899006 0.000000 28 H 5.528108 2.918130 0.000000 29 H 6.269454 4.199117 2.220245 0.000000 30 H 5.693189 4.676037 3.815473 2.235971 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.744371 -0.039872 -0.025625 2 6 0 1.392903 -1.003667 -0.691105 3 6 0 2.876563 -1.148984 -0.745593 4 6 0 3.701417 -0.039915 -0.073598 5 6 0 2.958615 1.096251 0.650449 6 6 0 1.430712 1.021721 0.782676 7 6 0 -0.744369 0.039827 -0.025647 8 6 0 -1.392868 1.003751 -0.690974 9 6 0 -2.876526 1.149022 -0.745602 10 6 0 -3.701414 0.039916 -0.073713 11 6 0 -2.958681 -1.096097 0.650649 12 6 0 -1.430717 -1.021941 0.782408 13 1 0 0.853616 -1.766311 -1.256301 14 1 0 3.149289 -2.128691 -0.296341 15 1 0 4.393431 -0.513721 0.651197 16 1 0 3.382880 1.179976 1.672280 17 1 0 0.997946 2.008718 0.510562 18 1 0 -0.853548 1.766490 -1.256012 19 1 0 -3.149346 2.128713 -0.296372 20 1 0 -4.393647 0.513718 0.650880 21 1 0 -3.382685 -1.179261 1.672632 22 1 0 -0.998224 -2.008912 0.509771 23 1 0 3.182308 -1.224826 -1.811940 24 1 0 4.349313 0.420449 -0.847212 25 1 0 3.213555 2.049990 0.144904 26 1 0 1.162177 0.866128 1.850053 27 1 0 -1.161844 -0.866836 1.849773 28 1 0 -3.214013 -2.049994 0.145596 29 1 0 -4.349082 -0.420579 -0.847438 30 1 0 -3.182151 1.224864 -1.811986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2434996 0.4640023 0.4341408 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 399.6274686788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Lowest energy guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000202 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000003 0.000001 -0.002923 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.239205369627E-02 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0001 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 0.001299422 -0.000025032 -0.000022997 2 6 -0.001280560 -0.001168631 -0.000716377 3 6 -0.000726410 0.000792517 -0.000754879 4 6 -0.000683409 -0.000713742 0.000077682 5 6 0.000061345 -0.000220851 -0.000069184 6 6 0.000955810 -0.000714545 0.001551926 7 6 0.000431072 -0.000992188 -0.000722892 8 6 0.000910876 0.001385731 0.000878852 9 6 -0.000411684 -0.000122876 0.001241375 10 6 0.000297060 0.000941535 0.000089111 11 6 0.000227175 0.000051299 -0.000055111 12 6 -0.000027838 0.000168176 -0.001949798 13 1 -0.000730711 -0.000210025 -0.000836015 14 1 -0.000572137 0.000117481 0.000042832 15 1 0.000233090 -0.000083266 0.000098311 16 1 0.000040585 0.000190816 -0.000746446 17 1 -0.000376529 0.000471838 0.000007036 18 1 0.000403463 0.000402258 0.000974991 19 1 -0.000289751 0.000390576 0.000327045 20 1 0.000080857 -0.000103472 -0.000232580 21 1 0.000283133 -0.000380319 0.000605277 22 1 -0.000481063 0.000031709 0.000360626 23 1 0.000047661 -0.000146398 -0.000145899 24 1 0.000045204 0.000434173 0.000249395 25 1 0.000227088 -0.000253561 0.000136834 26 1 0.000097825 -0.000099099 0.000186511 27 1 0.000002625 0.000041301 -0.000227088 28 1 0.000185474 0.000009188 -0.000313086 29 1 -0.000457826 -0.000189492 -0.000071396 30 1 0.000208151 -0.000005101 0.000035943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949798 RMS 0.000576191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003472710 RMS 0.000520884 Search for a local minimum. Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 16 15 17 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00178 0.01886 0.01990 0.02084 Eigenvalues --- 0.02124 0.02125 0.02160 0.02163 0.02170 Eigenvalues --- 0.02303 0.03819 0.03833 0.03924 0.03934 Eigenvalues --- 0.04604 0.04608 0.04992 0.05014 0.05557 Eigenvalues --- 0.06054 0.06066 0.06263 0.06558 0.06673 Eigenvalues --- 0.06775 0.06848 0.09526 0.09550 0.10115 Eigenvalues --- 0.10132 0.10176 0.10199 0.10597 0.10629 Eigenvalues --- 0.10668 0.10777 0.11213 0.11224 0.12783 Eigenvalues --- 0.12801 0.13337 0.13338 0.15421 0.16000 Eigenvalues --- 0.18384 0.19504 0.21902 0.21935 0.21986 Eigenvalues --- 0.23465 0.24998 0.25926 0.32503 0.33640 Eigenvalues --- 0.36539 0.37185 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37239 0.37271 Eigenvalues --- 0.37953 0.38254 0.42050 0.42575 0.42887 Eigenvalues --- 0.45236 0.45515 0.45954 0.46489 0.46562 Eigenvalues --- 0.46622 0.46711 0.51891 0.79838 RFO step: Lambda=-9.80134664D-04 EMin= 1.71922099D-05 Quartic linear search produced a step of -0.00422. Iteration 1 RMS(Cart)= 0.08836051 RMS(Int)= 0.00386427 Iteration 2 RMS(Cart)= 0.00540811 RMS(Int)= 0.00058079 Iteration 3 RMS(Cart)= 0.00001165 RMS(Int)= 0.00058072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52995 -0.00347 -0.00004 0.00246 0.00253 2.53248 R2 2.83547 -0.00108 -0.00001 0.00377 0.00338 2.83885 R3 2.81734 -0.00214 -0.00006 -0.00042 -0.00048 2.81686 R4 2.81901 -0.00013 0.00000 0.00069 0.00119 2.82020 R5 2.06310 -0.00051 0.00004 0.00110 0.00114 2.06423 R6 2.90428 -0.00063 0.00000 0.00018 0.00062 2.90490 R7 2.10094 0.00004 0.00001 -0.00120 -0.00120 2.09975 R8 2.10119 0.00012 -0.00001 0.00044 0.00043 2.10162 R9 2.90728 -0.00073 0.00000 0.00023 0.00012 2.90740 R10 2.09470 -0.00002 -0.00001 -0.00055 -0.00056 2.09414 R11 2.09596 -0.00002 -0.00001 0.00047 0.00046 2.09642 R12 2.90153 -0.00049 -0.00001 -0.00047 -0.00103 2.90050 R13 2.09679 -0.00006 -0.00001 0.00122 0.00121 2.09800 R14 2.09597 -0.00011 0.00000 -0.00045 -0.00045 2.09552 R15 2.10048 -0.00005 0.00000 -0.00166 -0.00167 2.09882 R16 2.10058 -0.00002 0.00000 -0.00016 -0.00016 2.10042 R17 2.52995 -0.00347 -0.00004 0.00246 0.00253 2.53247 R18 2.83546 -0.00108 -0.00001 0.00377 0.00338 2.83884 R19 2.81901 -0.00013 0.00000 0.00069 0.00118 2.82019 R20 2.06310 -0.00051 0.00004 0.00110 0.00114 2.06424 R21 2.90428 -0.00063 0.00000 0.00018 0.00061 2.90489 R22 2.10094 0.00004 0.00001 -0.00120 -0.00120 2.09974 R23 2.10120 0.00012 -0.00001 0.00045 0.00044 2.10163 R24 2.90728 -0.00073 0.00000 0.00024 0.00013 2.90741 R25 2.09471 -0.00002 -0.00001 -0.00054 -0.00055 2.09415 R26 2.09596 -0.00002 -0.00001 0.00047 0.00046 2.09642 R27 2.90154 -0.00049 -0.00001 -0.00046 -0.00101 2.90052 R28 2.09678 -0.00006 -0.00001 0.00122 0.00121 2.09800 R29 2.09597 -0.00011 0.00000 -0.00045 -0.00045 2.09552 R30 2.10048 -0.00005 0.00000 -0.00167 -0.00167 2.09881 R31 2.10059 -0.00002 0.00000 -0.00015 -0.00016 2.10043 A1 2.15980 0.00071 -0.00001 -0.01037 -0.01222 2.14758 A2 2.12023 -0.00089 0.00001 0.00012 0.00105 2.12128 A3 2.00309 0.00018 0.00000 0.01019 0.01110 2.01419 A4 2.17739 -0.00066 0.00004 0.00303 0.00211 2.17950 A5 2.11875 -0.00063 0.00001 0.00354 0.00404 2.12279 A6 1.98704 0.00129 -0.00005 -0.00658 -0.00615 1.98089 A7 2.03479 0.00059 -0.00003 -0.00287 -0.00346 2.03133 A8 1.89132 -0.00027 0.00001 0.00405 0.00422 1.89553 A9 1.89142 -0.00022 0.00001 -0.00008 0.00012 1.89154 A10 1.90453 -0.00020 0.00001 0.00489 0.00501 1.90954 A11 1.89755 -0.00021 0.00001 -0.00195 -0.00174 1.89582 A12 1.83379 0.00030 -0.00001 -0.00432 -0.00439 1.82940 A13 2.07097 -0.00033 -0.00001 -0.00419 -0.00548 2.06549 A14 1.88863 0.00004 0.00000 0.00343 0.00372 1.89235 A15 1.88396 0.00006 0.00000 -0.00109 -0.00062 1.88334 A16 1.88532 0.00022 0.00000 0.00202 0.00244 1.88776 A17 1.87944 0.00022 0.00000 -0.00210 -0.00175 1.87769 A18 1.84295 -0.00020 0.00000 0.00267 0.00250 1.84545 A19 2.07732 -0.00076 0.00002 -0.00372 -0.00617 2.07114 A20 1.88023 0.00026 -0.00001 -0.00205 -0.00141 1.87882 A21 1.88551 0.00023 -0.00001 0.00396 0.00480 1.89031 A22 1.88058 0.00023 -0.00001 -0.00300 -0.00218 1.87840 A23 1.88570 0.00029 -0.00001 0.00358 0.00423 1.88992 A24 1.84106 -0.00022 0.00001 0.00181 0.00148 1.84253 A25 2.02988 0.00041 -0.00002 -0.00701 -0.00982 2.02007 A26 1.89470 0.00006 0.00000 0.00723 0.00803 1.90273 A27 1.88361 -0.00012 0.00000 -0.00317 -0.00223 1.88139 A28 1.89996 -0.00035 0.00001 -0.00131 -0.00032 1.89964 A29 1.90698 -0.00003 0.00000 0.00163 0.00221 1.90918 A30 1.83932 -0.00001 0.00000 0.00369 0.00335 1.84267 A31 2.12022 -0.00089 0.00001 0.00011 0.00103 2.12125 A32 2.00307 0.00018 0.00000 0.01017 0.01107 2.01414 A33 2.15982 0.00071 -0.00001 -0.01034 -0.01217 2.14765 A34 2.17740 -0.00066 0.00004 0.00304 0.00213 2.17953 A35 2.11874 -0.00063 0.00001 0.00354 0.00403 2.12277 A36 1.98704 0.00129 -0.00005 -0.00658 -0.00616 1.98089 A37 2.03480 0.00059 -0.00003 -0.00287 -0.00345 2.03135 A38 1.89133 -0.00027 0.00001 0.00407 0.00423 1.89557 A39 1.89140 -0.00022 0.00001 -0.00010 0.00010 1.89150 A40 1.90453 -0.00020 0.00001 0.00489 0.00501 1.90954 A41 1.89756 -0.00021 0.00001 -0.00195 -0.00174 1.89581 A42 1.83379 0.00030 -0.00001 -0.00432 -0.00439 1.82940 A43 2.07099 -0.00033 -0.00001 -0.00415 -0.00544 2.06556 A44 1.88862 0.00004 0.00000 0.00341 0.00370 1.89232 A45 1.88396 0.00006 0.00000 -0.00109 -0.00062 1.88334 A46 1.88529 0.00022 0.00000 0.00199 0.00241 1.88770 A47 1.87946 0.00022 0.00000 -0.00209 -0.00174 1.87772 A48 1.84295 -0.00020 0.00000 0.00267 0.00250 1.84545 A49 2.07735 -0.00076 0.00002 -0.00366 -0.00609 2.07126 A50 1.88024 0.00026 -0.00001 -0.00205 -0.00143 1.87881 A51 1.88548 0.00023 -0.00001 0.00394 0.00476 1.89024 A52 1.88058 0.00023 -0.00001 -0.00301 -0.00220 1.87839 A53 1.88567 0.00029 -0.00001 0.00356 0.00420 1.88987 A54 1.84105 -0.00022 0.00001 0.00180 0.00147 1.84253 A55 2.02992 0.00041 -0.00002 -0.00695 -0.00973 2.02019 A56 1.89469 0.00006 0.00000 0.00721 0.00800 1.90269 A57 1.88360 -0.00012 0.00000 -0.00319 -0.00225 1.88135 A58 1.89998 -0.00035 0.00001 -0.00130 -0.00032 1.89967 A59 1.90694 -0.00003 0.00000 0.00159 0.00216 1.90910 A60 1.83932 -0.00001 0.00000 0.00369 0.00335 1.84266 D1 -0.01889 0.00012 0.00000 -0.02080 -0.02083 -0.03972 D2 3.12601 0.00005 0.00000 -0.02104 -0.02096 3.10505 D3 3.13674 0.00025 -0.00001 -0.01531 -0.01550 3.12125 D4 -0.00154 0.00018 0.00000 -0.01554 -0.01563 -0.01717 D5 0.15833 0.00018 0.00000 0.12507 0.12474 0.28306 D6 2.30709 0.00008 0.00000 0.12411 0.12366 2.43075 D7 -1.99081 0.00003 0.00000 0.13043 0.13048 -1.86033 D8 -2.99646 0.00005 0.00000 0.11985 0.11965 -2.87681 D9 -0.84769 -0.00006 0.00000 0.11889 0.11857 -0.72912 D10 1.13759 -0.00010 0.00000 0.12521 0.12538 1.26298 D11 -1.89727 0.00022 0.00000 0.01835 0.01841 -1.87886 D12 1.25716 0.00034 0.00000 0.02353 0.02352 1.28068 D13 1.25718 0.00034 0.00000 0.02353 0.02353 1.28071 D14 -1.87157 0.00046 -0.00001 0.02871 0.02864 -1.84293 D15 -0.08645 -0.00021 0.00000 -0.05719 -0.05704 -0.14348 D16 2.06921 -0.00027 0.00000 -0.04943 -0.04941 2.01981 D17 -2.23290 -0.00017 0.00000 -0.05247 -0.05234 -2.28524 D18 3.05206 -0.00015 0.00000 -0.05695 -0.05690 2.99516 D19 -1.07547 -0.00021 0.00000 -0.04920 -0.04927 -1.12474 D20 0.90561 -0.00012 0.00000 -0.05223 -0.05221 0.85340 D21 0.04409 0.00000 0.00000 0.02419 0.02417 0.06827 D22 2.19838 0.00009 0.00000 0.02678 0.02660 2.22499 D23 -2.09815 -0.00009 0.00000 0.03106 0.03107 -2.06708 D24 -2.10474 0.00010 0.00000 0.01686 0.01694 -2.08780 D25 0.04954 0.00019 0.00000 0.01945 0.01938 0.06892 D26 2.03620 0.00000 0.00000 0.02373 0.02385 2.06005 D27 2.18736 -0.00003 0.00000 0.02042 0.02043 2.20779 D28 -1.94154 0.00006 0.00000 0.02301 0.02286 -1.91868 D29 0.04512 -0.00013 0.00000 0.02729 0.02733 0.07245 D30 0.09137 0.00018 0.00000 0.07796 0.07772 0.16909 D31 2.23663 0.00016 0.00000 0.06935 0.06903 2.30566 D32 -2.06550 0.00014 0.00000 0.07238 0.07240 -1.99310 D33 -2.06455 0.00018 0.00000 0.07467 0.07465 -1.98991 D34 0.08071 0.00016 0.00000 0.06605 0.06595 0.14666 D35 2.06176 0.00014 0.00000 0.06908 0.06932 2.13108 D36 2.23586 0.00020 0.00000 0.07162 0.07142 2.30728 D37 -1.90206 0.00018 0.00000 0.06300 0.06272 -1.83934 D38 0.07899 0.00017 0.00000 0.06603 0.06609 0.14509 D39 -0.18750 -0.00025 0.00000 -0.14884 -0.14887 -0.33637 D40 -2.33353 -0.00036 0.00001 -0.15231 -0.15216 -2.48569 D41 1.94943 -0.00014 0.00000 -0.15686 -0.15715 1.79228 D42 -2.33259 -0.00025 0.00000 -0.14070 -0.14056 -2.47315 D43 1.80457 -0.00036 0.00001 -0.14417 -0.14385 1.66072 D44 -0.19566 -0.00014 0.00000 -0.14871 -0.14884 -0.34450 D45 1.96927 -0.00025 0.00000 -0.14307 -0.14326 1.82601 D46 -0.17675 -0.00036 0.00001 -0.14654 -0.14656 -0.32331 D47 -2.17698 -0.00014 0.00000 -0.15108 -0.15155 -2.32852 D48 3.13665 0.00025 -0.00001 -0.01538 -0.01556 3.12108 D49 -0.00153 0.00018 0.00000 -0.01554 -0.01562 -0.01715 D50 -0.01897 0.00012 0.00000 -0.02087 -0.02089 -0.03986 D51 3.12604 0.00005 0.00000 -0.02103 -0.02095 3.10509 D52 -2.99693 0.00005 0.00000 0.11947 0.11927 -2.87766 D53 -0.84811 -0.00006 0.00000 0.11855 0.11824 -0.72988 D54 1.13716 -0.00010 0.00000 0.12485 0.12502 1.26218 D55 0.15784 0.00018 0.00000 0.12469 0.12435 0.28219 D56 2.30665 0.00008 0.00000 0.12377 0.12332 2.42997 D57 -1.99127 0.00003 0.00000 0.13007 0.13011 -1.86116 D58 -0.08623 -0.00021 0.00000 -0.05704 -0.05689 -0.14313 D59 2.06944 -0.00027 0.00000 -0.04927 -0.04924 2.02020 D60 -2.23267 -0.00017 0.00000 -0.05231 -0.05219 -2.28485 D61 3.05217 -0.00015 0.00000 -0.05687 -0.05682 2.99535 D62 -1.07534 -0.00021 0.00000 -0.04910 -0.04917 -1.12452 D63 0.90573 -0.00011 0.00000 -0.05214 -0.05211 0.85362 D64 0.04432 0.00000 0.00000 0.02443 0.02441 0.06873 D65 2.19857 0.00009 0.00000 0.02698 0.02681 2.22538 D66 -2.09796 -0.00009 0.00000 0.03125 0.03126 -2.06670 D67 -2.10454 0.00010 0.00000 0.01707 0.01715 -2.08739 D68 0.04971 0.00019 0.00000 0.01962 0.01955 0.06926 D69 2.03636 0.00000 0.00000 0.02389 0.02401 2.06037 D70 2.18756 -0.00003 0.00000 0.02063 0.02064 2.20820 D71 -1.94137 0.00006 0.00000 0.02319 0.02304 -1.91833 D72 0.04528 -0.00013 0.00000 0.02746 0.02750 0.07277 D73 0.09060 0.00017 0.00000 0.07729 0.07705 0.16765 D74 2.23590 0.00016 0.00000 0.06871 0.06839 2.30429 D75 -2.06625 0.00014 0.00000 0.07171 0.07173 -1.99451 D76 -2.06530 0.00017 0.00000 0.07402 0.07400 -1.99130 D77 0.08000 0.00016 0.00000 0.06544 0.06534 0.14534 D78 2.06104 0.00014 0.00000 0.06845 0.06868 2.12972 D79 2.23512 0.00020 0.00000 0.07098 0.07078 2.30591 D80 -1.90276 0.00018 0.00000 0.06240 0.06212 -1.84064 D81 0.07828 0.00017 0.00000 0.06540 0.06546 0.14374 D82 -0.18661 -0.00025 0.00000 -0.14810 -0.14813 -0.33474 D83 -2.33266 -0.00036 0.00001 -0.15160 -0.15145 -2.48411 D84 1.95031 -0.00014 0.00000 -0.15613 -0.15642 1.79389 D85 -2.33174 -0.00025 0.00000 -0.13999 -0.13985 -2.47159 D86 1.80540 -0.00035 0.00001 -0.14349 -0.14317 1.66223 D87 -0.19482 -0.00013 0.00000 -0.14801 -0.14814 -0.34296 D88 1.97014 -0.00025 0.00000 -0.14234 -0.14254 1.82760 D89 -0.17591 -0.00036 0.00001 -0.14584 -0.14586 -0.32177 D90 -2.17613 -0.00014 0.00000 -0.15036 -0.15082 -2.32695 Item Value Threshold Converged? Maximum Force 0.003473 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.329045 0.001800 NO RMS Displacement 0.087906 0.001200 NO Predicted change in Energy=-8.307006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.886551 0.239459 0.071726 2 6 0 -0.728445 0.301020 0.743255 3 6 0 0.126186 1.518814 0.860724 4 6 0 -0.276960 2.722579 -0.006124 5 6 0 -1.561695 2.620012 -0.846371 6 6 0 -2.498772 1.426391 -0.616128 7 6 0 -2.669180 -1.025952 -0.018634 8 6 0 -2.737099 -1.728335 -1.157926 9 6 0 -3.476007 -3.014143 -1.324979 10 6 0 -4.039123 -3.649954 -0.043717 11 6 0 -3.884970 -2.882992 1.281084 12 6 0 -3.383758 -1.432866 1.238565 13 1 0 -0.321004 -0.568813 1.263447 14 1 0 0.159603 1.826890 1.927776 15 1 0 -0.362550 3.612597 0.648544 16 1 0 -2.149555 3.546450 -0.676935 17 1 0 -2.914868 1.103230 -1.593864 18 1 0 -2.235066 -1.393083 -2.068306 19 1 0 -4.300957 -2.857060 -2.052582 20 1 0 -5.116615 -3.856680 -0.199712 21 1 0 -4.873422 -2.882309 1.786587 22 1 0 -2.714454 -1.259041 2.107673 23 1 0 1.173259 1.237572 0.612979 24 1 0 0.561013 2.939040 -0.700148 25 1 0 -1.279108 2.638726 -1.918496 26 1 0 -3.373124 1.754601 -0.013459 27 1 0 -4.242452 -0.741464 1.380143 28 1 0 -3.212185 -3.464284 1.943749 29 1 0 -3.558111 -4.641307 0.084988 30 1 0 -2.798650 -3.746408 -1.816732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340131 0.000000 3 C 2.512047 1.492386 0.000000 4 C 2.960191 2.574754 1.537207 0.000000 5 C 2.572054 2.932394 2.641165 1.538531 0.000000 6 C 1.502253 2.499688 3.013311 2.643607 1.534880 7 C 1.490617 2.471393 3.881131 4.446837 3.899323 8 C 2.471374 3.430374 4.776749 5.214362 4.515170 9 C 3.881119 4.776714 6.188763 6.699497 5.969703 10 C 4.446845 5.214414 6.699551 7.400301 6.789283 11 C 3.899478 4.515622 5.970090 6.789482 6.340876 12 C 2.529785 3.209732 4.601618 5.335651 4.908430 13 H 2.127073 1.092345 2.172637 3.528033 4.019857 14 H 3.186159 2.126029 1.111138 2.175504 3.359732 15 H 3.746112 3.333075 2.160511 1.108173 2.158227 16 H 3.400861 3.816976 3.413898 2.152989 1.110214 17 H 2.139562 3.299410 3.930105 3.478759 2.165745 18 H 2.714110 3.611754 4.757507 5.002544 4.248703 19 H 4.464356 5.527479 6.872789 7.177250 6.241540 20 H 5.223538 6.118144 7.583365 8.169846 7.416411 21 H 4.648396 5.329443 6.724819 7.466997 6.940859 22 H 2.660076 2.870481 4.164204 5.124726 5.010217 23 H 3.263683 2.123813 1.112132 2.166027 3.394233 24 H 3.724794 3.271890 2.154632 1.109380 2.151522 25 H 3.175917 3.585110 3.309550 2.160670 1.108900 26 H 2.124337 3.111243 3.614548 3.243958 2.173465 27 H 2.867827 3.720301 4.946074 5.444856 4.841832 28 H 4.356546 4.667726 6.094993 7.120031 6.894022 29 H 5.159086 5.732968 7.219620 8.062324 7.588139 30 H 4.503925 5.217371 6.591359 7.175306 6.557664 6 7 8 9 10 6 C 0.000000 7 C 2.529827 0.000000 8 C 3.209772 1.340127 0.000000 9 C 4.601717 2.512053 1.492379 0.000000 10 C 5.335692 2.960195 2.574752 1.537200 0.000000 11 C 4.908333 2.572160 2.932509 2.641214 1.538536 12 C 3.521141 1.502248 2.499728 3.013420 2.643715 13 H 3.500902 2.714155 3.611794 4.757481 5.002651 14 H 3.701191 4.464218 5.527393 6.872676 7.177180 15 H 3.307921 5.223199 6.117791 7.583013 8.169520 16 H 2.149489 4.648681 5.329157 6.724643 7.467240 17 H 1.110646 2.659911 2.870436 4.164125 5.124418 18 H 3.182419 2.127063 1.092348 2.172627 3.528037 19 H 4.864075 3.186314 2.126048 1.111137 2.175494 20 H 5.910781 3.746431 3.333185 2.160483 1.108178 21 H 5.475116 3.400524 3.816502 3.413501 2.152986 22 H 3.831078 2.139524 3.299225 3.929815 3.478461 23 H 3.876877 4.504089 5.217625 6.591543 7.175520 24 H 3.414301 5.159435 5.733366 7.219995 8.062691 25 H 2.157197 4.355645 4.666415 6.093731 7.118987 26 H 1.111495 2.868281 3.720910 4.946876 5.445519 27 H 3.424195 2.124310 3.111558 3.615271 3.244693 28 H 5.566025 3.176675 3.586031 3.310108 2.160630 29 H 6.199252 3.724477 3.271743 2.154625 1.109377 30 H 5.318762 3.263556 2.123778 1.112136 2.166023 11 12 13 14 15 11 C 0.000000 12 C 1.534890 0.000000 13 H 4.249422 3.182400 0.000000 14 H 6.241776 4.863788 2.532136 0.000000 15 H 7.416213 5.910373 4.226585 2.257836 0.000000 16 H 6.941414 5.475946 4.903476 3.882476 2.225906 17 H 5.009629 3.830703 4.205720 4.730540 4.223700 18 H 4.020003 3.500924 3.929838 5.663156 5.995366 19 H 3.359620 3.701518 5.663228 7.594685 8.041368 20 H 2.158187 3.308520 5.995730 8.041620 8.894423 21 H 1.110212 2.149491 5.133269 6.894044 7.989174 22 H 2.165773 1.110645 2.630159 4.220846 5.602978 23 H 6.558285 5.318741 2.432891 1.761671 2.828554 24 H 7.588682 6.199466 4.115664 2.881665 1.767942 25 H 6.893272 5.565469 4.618553 4.186021 2.894512 26 H 4.842013 3.424561 4.042793 4.031598 3.599160 27 H 2.173418 1.111501 3.926981 5.125860 5.877646 28 H 1.108903 2.157170 4.147950 6.274212 7.738231 29 H 2.151547 3.413976 5.334120 7.684715 8.868829 30 H 3.394413 3.876812 5.071819 7.337184 8.134318 16 17 18 19 20 16 H 0.000000 17 H 2.719520 0.000000 18 H 5.132467 2.630362 0.000000 19 H 6.893902 4.220848 2.532071 0.000000 20 H 7.989839 5.602861 4.226616 2.257801 0.000000 21 H 7.403873 5.581030 4.902950 3.881697 2.225741 22 H 5.582643 4.395664 4.205542 4.730579 4.223994 23 H 4.246868 4.647686 5.072111 7.337457 8.134764 24 H 2.777888 4.031212 5.334529 7.685220 8.869481 25 H 1.767233 2.266902 4.146298 6.273214 7.737634 26 H 2.268931 1.769735 3.927529 5.127018 5.878854 27 H 5.195960 3.743005 4.043019 4.032712 3.600648 28 H 7.559601 5.784919 4.619657 4.186265 2.894002 29 H 8.342897 6.019303 4.115590 2.881764 1.767944 30 H 7.409875 4.856147 2.432911 1.761673 2.828405 21 22 23 24 25 21 H 0.000000 22 H 2.720154 0.000000 23 H 7.410340 4.856079 0.000000 24 H 8.342963 6.019670 2.234758 0.000000 25 H 7.558344 5.784707 3.792849 2.227241 0.000000 26 H 5.195382 3.743672 4.618370 4.165557 2.965762 27 H 2.268598 1.769735 5.816791 6.398984 5.575671 28 H 1.767230 2.266651 6.565861 7.888585 7.476661 29 H 2.778409 4.030228 7.564778 8.662868 7.887121 30 H 4.246793 4.647046 6.820530 7.565006 6.564245 26 27 28 29 30 26 H 0.000000 27 H 2.988009 0.000000 28 H 5.576139 2.965274 0.000000 29 H 6.399340 4.165876 2.227115 0.000000 30 H 5.817466 4.618902 3.793656 2.234762 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.743542 -0.051406 0.018609 2 6 0 1.379390 -1.019355 -0.655722 3 6 0 2.861668 -1.177359 -0.727146 4 6 0 3.699984 -0.035845 -0.129502 5 6 0 2.965421 1.121424 0.569229 6 6 0 1.460923 0.982269 0.839368 7 6 0 -0.743533 0.051301 0.018577 8 6 0 -1.379304 1.019535 -0.655411 9 6 0 -2.861566 1.177505 -0.727083 10 6 0 -3.699970 0.035902 -0.129749 11 6 0 -2.965634 -1.121186 0.569530 12 6 0 -1.460910 -0.982757 0.838846 13 1 0 0.832760 -1.779570 -1.218295 14 1 0 3.140077 -2.135275 -0.237747 15 1 0 4.421998 -0.471030 0.589774 16 1 0 3.466911 1.298852 1.543705 17 1 0 0.975691 1.969028 0.683195 18 1 0 -0.832596 1.779955 -1.217634 19 1 0 -3.140126 2.135356 -0.237645 20 1 0 -4.422392 0.471059 0.589142 21 1 0 -3.466753 -1.297615 1.544375 22 1 0 -0.976090 -1.969551 0.681626 23 1 0 3.149314 -1.308606 -1.793388 24 1 0 4.313147 0.400066 -0.944815 25 1 0 3.128735 2.045173 -0.022103 26 1 0 1.299685 0.736690 1.911336 27 1 0 -1.299012 -0.738090 1.910929 28 1 0 -3.129746 -2.045288 -0.021037 29 1 0 -4.312681 -0.400168 -0.945314 30 1 0 -3.148981 1.308854 -1.793378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2414693 0.4649075 0.4334457 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 399.5879753445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000024 0.000002 0.001405 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.110695972694E-02 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0000 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 0.002075982 0.000203954 0.000452860 2 6 -0.001662055 -0.001894068 -0.000650285 3 6 -0.000720675 0.000854009 -0.001267682 4 6 -0.000907977 -0.000765151 0.000089774 5 6 -0.000139126 0.000285334 -0.000180003 6 6 0.000990574 -0.001612534 0.002215218 7 6 0.000227402 -0.001558190 -0.001442305 8 6 0.001317203 0.002096909 0.000803864 9 6 -0.000171331 -0.000330275 0.001647559 10 6 0.000260359 0.001148033 0.000189105 11 6 -0.000159165 -0.000106899 0.000306495 12 6 0.000299199 0.000851562 -0.002772896 13 1 -0.001254653 -0.000403739 -0.001423088 14 1 -0.001101989 0.000255976 0.000089122 15 1 0.000288245 -0.000281379 0.000221861 16 1 0.000176357 0.000084584 -0.001256654 17 1 -0.000532327 0.000493312 0.000022106 18 1 0.000719594 0.000718436 0.001650059 19 1 -0.000585226 0.000738148 0.000634488 20 1 0.000181305 0.000001080 -0.000422814 21 1 0.000691427 -0.000594300 0.000881791 22 1 -0.000553208 0.000144167 0.000444311 23 1 -0.000005465 -0.000199338 -0.000168684 24 1 -0.000007036 0.000702878 0.000402627 25 1 0.000405564 -0.000651591 0.000319337 26 1 0.000146345 -0.000250096 0.000251515 27 1 0.000098006 0.000109877 -0.000352489 28 1 0.000442966 0.000148946 -0.000680976 29 1 -0.000764790 -0.000245814 -0.000069461 30 1 0.000244492 0.000056169 0.000065245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772896 RMS 0.000858793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005233874 RMS 0.000838918 Search for a local minimum. Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -1.29D-03 DEPred=-8.31D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 8.45D-01 DXNew= 2.4390D+00 2.5363D+00 Trust test= 1.55D+00 RLast= 8.45D-01 DXMaxT set to 2.44D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.00104 0.00036 0.01795 0.01886 0.01993 Eigenvalues --- 0.02092 0.02125 0.02125 0.02162 0.02165 Eigenvalues --- 0.02189 0.03814 0.03850 0.03942 0.03962 Eigenvalues --- 0.04642 0.04645 0.05002 0.05066 0.05332 Eigenvalues --- 0.06047 0.06060 0.06273 0.06555 0.06669 Eigenvalues --- 0.06684 0.06789 0.09457 0.09463 0.09968 Eigenvalues --- 0.10065 0.10123 0.10144 0.10513 0.10566 Eigenvalues --- 0.10643 0.10649 0.11138 0.11164 0.12603 Eigenvalues --- 0.12739 0.12783 0.13305 0.13307 0.16000 Eigenvalues --- 0.18173 0.18939 0.21668 0.21749 0.21967 Eigenvalues --- 0.23267 0.24996 0.25702 0.32421 0.33640 Eigenvalues --- 0.36392 0.37183 0.37228 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37237 0.37269 Eigenvalues --- 0.37922 0.38161 0.41937 0.42440 0.42593 Eigenvalues --- 0.44993 0.45482 0.45906 0.46385 0.46470 Eigenvalues --- 0.46554 0.46649 0.51728 0.65704 Use linear search instead of GDIIS. RFO step: Lambda=-3.12204011D-03 EMin=-1.03948363D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08586695 RMS(Int)= 0.00429460 Iteration 2 RMS(Cart)= 0.00603974 RMS(Int)= 0.00092806 Iteration 3 RMS(Cart)= 0.00001504 RMS(Int)= 0.00092799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53248 -0.00523 0.00000 -0.01041 -0.01005 2.52243 R2 2.83885 -0.00210 0.00000 -0.00681 -0.00725 2.83160 R3 2.81686 -0.00393 0.00000 -0.01103 -0.01103 2.80582 R4 2.82020 -0.00030 0.00000 0.00280 0.00364 2.82384 R5 2.06423 -0.00082 0.00000 -0.01027 -0.01027 2.05396 R6 2.90490 -0.00062 0.00000 -0.00294 -0.00243 2.90247 R7 2.09975 0.00012 0.00000 -0.00215 -0.00215 2.09760 R8 2.10162 0.00008 0.00000 0.00320 0.00320 2.10482 R9 2.90740 -0.00082 0.00000 -0.00503 -0.00540 2.90200 R10 2.09414 -0.00012 0.00000 0.00095 0.00095 2.09510 R11 2.09642 -0.00012 0.00000 0.00198 0.00198 2.09840 R12 2.90050 -0.00051 0.00000 -0.00584 -0.00668 2.89382 R13 2.09800 -0.00021 0.00000 0.00208 0.00208 2.10009 R14 2.09552 -0.00022 0.00000 -0.00208 -0.00208 2.09343 R15 2.09882 0.00004 0.00000 -0.00104 -0.00104 2.09777 R16 2.10042 -0.00005 0.00000 0.00039 0.00039 2.10081 R17 2.53247 -0.00523 0.00000 -0.01041 -0.01006 2.52241 R18 2.83884 -0.00210 0.00000 -0.00681 -0.00725 2.83159 R19 2.82019 -0.00030 0.00000 0.00278 0.00361 2.82380 R20 2.06424 -0.00082 0.00000 -0.01027 -0.01027 2.05397 R21 2.90489 -0.00062 0.00000 -0.00295 -0.00245 2.90244 R22 2.09974 0.00012 0.00000 -0.00215 -0.00215 2.09759 R23 2.10163 0.00008 0.00000 0.00321 0.00321 2.10484 R24 2.90741 -0.00082 0.00000 -0.00502 -0.00538 2.90203 R25 2.09415 -0.00012 0.00000 0.00097 0.00097 2.09512 R26 2.09642 -0.00012 0.00000 0.00197 0.00197 2.09839 R27 2.90052 -0.00051 0.00000 -0.00582 -0.00665 2.89387 R28 2.09800 -0.00021 0.00000 0.00209 0.00209 2.10009 R29 2.09552 -0.00022 0.00000 -0.00209 -0.00209 2.09344 R30 2.09881 0.00004 0.00000 -0.00104 -0.00104 2.09777 R31 2.10043 -0.00005 0.00000 0.00040 0.00040 2.10083 A1 2.14758 0.00175 0.00000 0.00366 0.00083 2.14841 A2 2.12128 -0.00100 0.00000 -0.01015 -0.00882 2.11245 A3 2.01419 -0.00075 0.00000 0.00615 0.00747 2.02166 A4 2.17950 -0.00137 0.00000 -0.02490 -0.02641 2.15309 A5 2.12279 -0.00099 0.00000 -0.00909 -0.00836 2.11443 A6 1.98089 0.00236 0.00000 0.03401 0.03474 2.01563 A7 2.03133 0.00084 0.00000 0.00624 0.00505 2.03639 A8 1.89553 -0.00047 0.00000 -0.00383 -0.00354 1.89200 A9 1.89154 -0.00027 0.00000 -0.00505 -0.00459 1.88695 A10 1.90954 -0.00031 0.00000 -0.00021 0.00007 1.90961 A11 1.89582 -0.00032 0.00000 -0.00489 -0.00448 1.89134 A12 1.82940 0.00051 0.00000 0.00805 0.00790 1.83730 A13 2.06549 -0.00041 0.00000 -0.00449 -0.00708 2.05841 A14 1.89235 0.00004 0.00000 0.00267 0.00335 1.89570 A15 1.88334 0.00003 0.00000 -0.00163 -0.00072 1.88262 A16 1.88776 0.00032 0.00000 0.00781 0.00871 1.89647 A17 1.87769 0.00029 0.00000 0.00530 0.00598 1.88366 A18 1.84545 -0.00027 0.00000 -0.01079 -0.01117 1.83428 A19 2.07114 -0.00130 0.00000 -0.02471 -0.02862 2.04253 A20 1.87882 0.00052 0.00000 0.00668 0.00793 1.88675 A21 1.89031 0.00032 0.00000 0.01094 0.01211 1.90241 A22 1.87840 0.00037 0.00000 0.00356 0.00483 1.88322 A23 1.88992 0.00048 0.00000 0.01272 0.01391 1.90383 A24 1.84253 -0.00031 0.00000 -0.00818 -0.00880 1.83374 A25 2.02007 0.00035 0.00000 -0.01164 -0.01586 2.00421 A26 1.90273 0.00000 0.00000 0.00959 0.01102 1.91375 A27 1.88139 -0.00013 0.00000 0.00418 0.00538 1.88676 A28 1.89964 -0.00030 0.00000 -0.00467 -0.00336 1.89628 A29 1.90918 0.00012 0.00000 0.00694 0.00806 1.91725 A30 1.84267 -0.00007 0.00000 -0.00371 -0.00425 1.83842 A31 2.12125 -0.00100 0.00000 -0.01018 -0.00886 2.11239 A32 2.01414 -0.00075 0.00000 0.00612 0.00743 2.02156 A33 2.14765 0.00175 0.00000 0.00373 0.00092 2.14856 A34 2.17953 -0.00137 0.00000 -0.02487 -0.02638 2.15315 A35 2.12277 -0.00099 0.00000 -0.00910 -0.00838 2.11440 A36 1.98089 0.00236 0.00000 0.03400 0.03472 2.01561 A37 2.03135 0.00084 0.00000 0.00625 0.00507 2.03642 A38 1.89557 -0.00047 0.00000 -0.00382 -0.00353 1.89204 A39 1.89150 -0.00027 0.00000 -0.00506 -0.00461 1.88689 A40 1.90954 -0.00031 0.00000 -0.00019 0.00008 1.90962 A41 1.89581 -0.00032 0.00000 -0.00492 -0.00451 1.89131 A42 1.82940 0.00051 0.00000 0.00805 0.00790 1.83730 A43 2.06556 -0.00041 0.00000 -0.00442 -0.00698 2.05857 A44 1.89232 0.00004 0.00000 0.00264 0.00331 1.89563 A45 1.88334 0.00003 0.00000 -0.00163 -0.00073 1.88261 A46 1.88770 0.00032 0.00000 0.00777 0.00866 1.89636 A47 1.87772 0.00029 0.00000 0.00529 0.00597 1.88368 A48 1.84545 -0.00027 0.00000 -0.01080 -0.01117 1.83428 A49 2.07126 -0.00130 0.00000 -0.02457 -0.02844 2.04282 A50 1.87881 0.00052 0.00000 0.00665 0.00790 1.88671 A51 1.89024 0.00032 0.00000 0.01089 0.01205 1.90229 A52 1.87839 0.00037 0.00000 0.00352 0.00478 1.88317 A53 1.88987 0.00048 0.00000 0.01270 0.01387 1.90375 A54 1.84253 -0.00031 0.00000 -0.00819 -0.00880 1.83373 A55 2.02019 0.00035 0.00000 -0.01150 -0.01568 2.00451 A56 1.90269 0.00000 0.00000 0.00956 0.01098 1.91366 A57 1.88135 -0.00013 0.00000 0.00413 0.00531 1.88666 A58 1.89967 -0.00030 0.00000 -0.00471 -0.00342 1.89625 A59 1.90910 0.00012 0.00000 0.00692 0.00804 1.91714 A60 1.84266 -0.00007 0.00000 -0.00371 -0.00425 1.83841 D1 -0.03972 0.00025 0.00000 0.00736 0.00748 -0.03223 D2 3.10505 0.00007 0.00000 -0.00503 -0.00475 3.10030 D3 3.12125 0.00050 0.00000 0.02914 0.02905 -3.13289 D4 -0.01717 0.00032 0.00000 0.01675 0.01681 -0.00036 D5 0.28306 0.00034 0.00000 0.13469 0.13449 0.41756 D6 2.43075 0.00019 0.00000 0.12772 0.12729 2.55804 D7 -1.86033 0.00004 0.00000 0.13041 0.13079 -1.72954 D8 -2.87681 0.00010 0.00000 0.11397 0.11380 -2.76301 D9 -0.72912 -0.00005 0.00000 0.10701 0.10660 -0.62253 D10 1.26298 -0.00020 0.00000 0.10970 0.11010 1.37308 D11 -1.87886 0.00004 0.00000 0.06654 0.06664 -1.81223 D12 1.28068 0.00024 0.00000 0.08682 0.08682 1.36750 D13 1.28071 0.00024 0.00000 0.08676 0.08676 1.36747 D14 -1.84293 0.00044 0.00000 0.10703 0.10694 -1.73600 D15 -0.14348 -0.00039 0.00000 -0.09062 -0.09049 -0.23397 D16 2.01981 -0.00057 0.00000 -0.08944 -0.08959 1.93022 D17 -2.28524 -0.00036 0.00000 -0.08453 -0.08447 -2.36970 D18 2.99516 -0.00023 0.00000 -0.07918 -0.07895 2.91621 D19 -1.12474 -0.00041 0.00000 -0.07800 -0.07805 -1.20278 D20 0.85340 -0.00019 0.00000 -0.07309 -0.07292 0.78048 D21 0.06827 -0.00006 0.00000 0.02658 0.02638 0.09464 D22 2.22499 0.00009 0.00000 0.03616 0.03578 2.26077 D23 -2.06708 -0.00019 0.00000 0.02407 0.02406 -2.04302 D24 -2.08780 0.00019 0.00000 0.02721 0.02728 -2.06052 D25 0.06892 0.00035 0.00000 0.03679 0.03669 0.10561 D26 2.06005 0.00007 0.00000 0.02470 0.02496 2.08501 D27 2.20779 -0.00007 0.00000 0.02042 0.02030 2.22809 D28 -1.91868 0.00008 0.00000 0.03000 0.02971 -1.88897 D29 0.07245 -0.00020 0.00000 0.01790 0.01798 0.09043 D30 0.16909 0.00033 0.00000 0.10863 0.10826 0.27735 D31 2.30566 0.00033 0.00000 0.10122 0.10085 2.40651 D32 -1.99310 0.00039 0.00000 0.10045 0.10068 -1.89242 D33 -1.98991 0.00031 0.00000 0.10161 0.10151 -1.88839 D34 0.14666 0.00030 0.00000 0.09419 0.09410 0.24076 D35 2.13108 0.00037 0.00000 0.09342 0.09393 2.22502 D36 2.30728 0.00032 0.00000 0.10767 0.10720 2.41448 D37 -1.83934 0.00032 0.00000 0.10026 0.09979 -1.73955 D38 0.14509 0.00038 0.00000 0.09948 0.09962 0.24471 D39 -0.33637 -0.00035 0.00000 -0.18486 -0.18430 -0.52068 D40 -2.48569 -0.00036 0.00000 -0.18542 -0.18485 -2.67054 D41 1.79228 -0.00017 0.00000 -0.18221 -0.18228 1.61000 D42 -2.47315 -0.00042 0.00000 -0.17902 -0.17851 -2.65166 D43 1.66072 -0.00043 0.00000 -0.17958 -0.17905 1.48167 D44 -0.34450 -0.00025 0.00000 -0.17636 -0.17649 -0.52099 D45 1.82601 -0.00048 0.00000 -0.17755 -0.17763 1.64838 D46 -0.32331 -0.00049 0.00000 -0.17811 -0.17817 -0.50148 D47 -2.32852 -0.00031 0.00000 -0.17490 -0.17561 -2.50413 D48 3.12108 0.00050 0.00000 0.02916 0.02908 -3.13303 D49 -0.01715 0.00032 0.00000 0.01665 0.01671 -0.00044 D50 -0.03986 0.00025 0.00000 0.00732 0.00745 -0.03241 D51 3.10509 0.00007 0.00000 -0.00519 -0.00492 3.10017 D52 -2.87766 0.00010 0.00000 0.11349 0.11333 -2.76433 D53 -0.72988 -0.00005 0.00000 0.10654 0.10614 -0.62374 D54 1.26218 -0.00020 0.00000 0.10918 0.10958 1.37176 D55 0.28219 0.00034 0.00000 0.13426 0.13408 0.41627 D56 2.42997 0.00019 0.00000 0.12732 0.12689 2.55686 D57 -1.86116 0.00004 0.00000 0.12995 0.13033 -1.73083 D58 -0.14313 -0.00039 0.00000 -0.09055 -0.09042 -0.23354 D59 2.02020 -0.00057 0.00000 -0.08933 -0.08947 1.93072 D60 -2.28485 -0.00036 0.00000 -0.08442 -0.08435 -2.36921 D61 2.99535 -0.00023 0.00000 -0.07899 -0.07876 2.91659 D62 -1.12452 -0.00041 0.00000 -0.07777 -0.07781 -1.20233 D63 0.85362 -0.00019 0.00000 -0.07286 -0.07269 0.78093 D64 0.06873 -0.00006 0.00000 0.02694 0.02674 0.09547 D65 2.22538 0.00010 0.00000 0.03650 0.03613 2.26151 D66 -2.06670 -0.00019 0.00000 0.02438 0.02438 -2.04232 D67 -2.08739 0.00019 0.00000 0.02754 0.02761 -2.05978 D68 0.06926 0.00035 0.00000 0.03710 0.03699 0.10625 D69 2.06037 0.00007 0.00000 0.02498 0.02524 2.08561 D70 2.20820 -0.00007 0.00000 0.02075 0.02063 2.22883 D71 -1.91833 0.00009 0.00000 0.03031 0.03002 -1.88832 D72 0.07277 -0.00020 0.00000 0.01819 0.01827 0.09104 D73 0.16765 0.00033 0.00000 0.10783 0.10746 0.27511 D74 2.30429 0.00032 0.00000 0.10044 0.10007 2.40436 D75 -1.99451 0.00039 0.00000 0.09962 0.09985 -1.89467 D76 -1.99130 0.00031 0.00000 0.10082 0.10073 -1.89056 D77 0.14534 0.00030 0.00000 0.09344 0.09335 0.23869 D78 2.12972 0.00037 0.00000 0.09261 0.09312 2.22284 D79 2.30591 0.00032 0.00000 0.10691 0.10645 2.41236 D80 -1.84064 0.00032 0.00000 0.09952 0.09906 -1.74158 D81 0.14374 0.00038 0.00000 0.09870 0.09883 0.24258 D82 -0.33474 -0.00034 0.00000 -0.18403 -0.18348 -0.51822 D83 -2.48411 -0.00036 0.00000 -0.18461 -0.18404 -2.66815 D84 1.79389 -0.00017 0.00000 -0.18136 -0.18143 1.61246 D85 -2.47159 -0.00042 0.00000 -0.17822 -0.17772 -2.64931 D86 1.66223 -0.00043 0.00000 -0.17880 -0.17828 1.48395 D87 -0.34296 -0.00024 0.00000 -0.17555 -0.17567 -0.51863 D88 1.82760 -0.00048 0.00000 -0.17671 -0.17678 1.65082 D89 -0.32177 -0.00049 0.00000 -0.17729 -0.17734 -0.49911 D90 -2.32695 -0.00031 0.00000 -0.17403 -0.17474 -2.50168 Item Value Threshold Converged? Maximum Force 0.005234 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.344626 0.001800 NO RMS Displacement 0.086054 0.001200 NO Predicted change in Energy=-3.252428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.890935 0.238029 0.081134 2 6 0 -0.723102 0.268970 0.726839 3 6 0 0.102507 1.505870 0.873163 4 6 0 -0.277645 2.698037 -0.017497 5 6 0 -1.538575 2.574570 -0.885314 6 6 0 -2.518847 1.452175 -0.532729 7 6 0 -2.674629 -1.018716 -0.023669 8 6 0 -2.701617 -1.720153 -1.158989 9 6 0 -3.480265 -2.984621 -1.325498 10 6 0 -4.013990 -3.639771 -0.042953 11 6 0 -3.821510 -2.888764 1.282670 12 6 0 -3.456315 -1.404150 1.195201 13 1 0 -0.314719 -0.623833 1.193204 14 1 0 0.079421 1.818681 1.937927 15 1 0 -0.372787 3.600015 0.620115 16 1 0 -2.089542 3.538270 -0.832930 17 1 0 -3.072061 1.162704 -1.450590 18 1 0 -2.151628 -1.390570 -2.036639 19 1 0 -4.324956 -2.787441 -2.018112 20 1 0 -5.093968 -3.851674 -0.176890 21 1 0 -4.762118 -2.975171 1.868179 22 1 0 -2.888249 -1.124054 2.106879 23 1 0 1.164512 1.239570 0.668623 24 1 0 0.580722 2.908363 -0.689817 25 1 0 -1.237478 2.472348 -1.946496 26 1 0 -3.292424 1.833179 0.168909 27 1 0 -4.379943 -0.786050 1.222861 28 1 0 -3.056653 -3.414754 1.887275 29 1 0 -3.533853 -4.636132 0.055844 30 1 0 -2.833977 -3.722235 -1.853572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334813 0.000000 3 C 2.491695 1.494310 0.000000 4 C 2.943480 2.579309 1.535922 0.000000 5 C 2.552960 2.929134 2.632017 1.535674 0.000000 6 C 1.498417 2.492225 2.975049 2.615458 1.531346 7 C 1.484779 2.455576 3.858799 4.422649 3.865845 8 C 2.455522 3.380455 4.732862 5.167112 4.457826 9 C 3.858763 4.732852 6.151006 6.652837 5.904958 10 C 4.422679 5.167279 6.653002 7.357223 6.742053 11 C 3.866218 4.458740 5.905795 6.742534 6.305551 12 C 2.527510 3.238695 4.608377 5.329401 4.882262 13 H 2.112810 1.086909 2.193658 3.535816 4.005976 14 H 3.135035 2.124237 1.110002 2.173579 3.340654 15 H 3.728033 3.351116 2.162264 1.108678 2.162618 16 H 3.430241 3.871481 3.441873 2.157289 1.111318 17 H 2.143889 3.325292 3.949111 3.495678 2.159741 18 H 2.684261 3.525843 4.683742 4.930056 4.174173 19 H 4.414155 5.463493 6.811345 7.104482 6.148034 20 H 5.201122 6.074611 7.537191 8.131488 7.378300 21 H 4.664962 5.304787 6.688375 7.473391 6.983737 22 H 2.636958 2.921111 4.169314 5.092800 4.945166 23 H 3.268637 2.123333 1.113825 2.162800 3.391700 24 H 3.719427 3.266997 2.153737 1.110425 2.154311 25 H 3.087146 3.502310 3.268045 2.166391 1.107798 26 H 2.125177 3.059322 3.482623 3.141913 2.176473 27 H 2.923600 3.838176 5.046538 5.523242 4.879707 28 H 4.238380 4.512415 5.934749 6.979775 6.772283 29 H 5.143662 5.693029 7.184380 8.024855 7.540633 30 H 4.507339 5.200387 6.587192 7.150237 6.501180 6 7 8 9 10 6 C 0.000000 7 C 2.527591 0.000000 8 C 3.238715 1.334801 0.000000 9 C 4.608467 2.491704 1.494288 0.000000 10 C 5.329470 2.943499 2.579300 1.535905 0.000000 11 C 4.882250 2.553221 2.929422 2.632142 1.535687 12 C 3.467446 1.498411 2.492316 2.975296 2.615727 13 H 3.485231 2.684379 3.525906 4.683787 4.930373 14 H 3.604090 4.414008 5.463369 6.811241 7.104547 15 H 3.247744 5.200540 6.073949 7.536528 8.130961 16 H 2.150864 4.665121 5.303957 6.687663 7.473408 17 H 1.110094 2.636788 2.921152 4.169243 5.092390 18 H 3.236943 2.112784 1.086914 2.193626 3.535828 19 H 4.841770 3.135247 2.124247 1.109999 2.173573 20 H 5.906665 3.728583 3.351305 2.162202 1.108691 21 H 5.513440 3.429929 3.870979 3.441338 2.157270 22 H 3.706879 2.143820 3.325066 3.948848 3.495412 23 H 3.880153 4.507564 5.200681 6.587432 7.150608 24 H 3.428190 5.144221 5.693596 7.184912 8.025451 25 H 2.163654 4.236767 4.510093 5.932473 6.977857 26 H 1.111702 2.924390 3.839080 5.047745 5.524375 27 H 3.399327 2.125104 3.059827 3.483858 3.143236 28 H 5.461927 3.088469 3.503918 3.269001 2.166312 29 H 6.200334 3.718909 3.266706 2.153710 1.110418 30 H 5.349622 3.268478 2.123275 1.113834 2.162770 11 12 13 14 15 11 C 0.000000 12 C 1.531372 0.000000 13 H 4.175584 3.237055 0.000000 14 H 6.148713 4.841457 2.583763 0.000000 15 H 7.378139 5.905975 4.262945 2.261476 0.000000 16 H 6.984429 5.514426 4.957653 3.916509 2.249978 17 H 4.944369 3.706292 4.217144 4.673777 4.185019 18 H 4.006357 3.485281 3.793944 5.574410 5.926935 19 H 3.340492 3.604638 5.574564 7.501009 7.961123 20 H 2.162558 3.248833 5.927676 7.961742 8.857339 21 H 1.111319 2.150844 5.075800 6.813691 8.003560 22 H 2.159745 1.110095 2.776343 4.182738 5.554714 23 H 6.502355 5.349634 2.436305 1.767462 2.817329 24 H 7.541687 6.200703 4.101706 2.888555 1.761671 25 H 6.770987 5.460836 4.505057 4.153341 2.933737 26 H 4.880281 3.400063 3.994097 3.807751 3.442322 27 H 2.176427 1.111711 4.068568 5.213624 5.971446 28 H 1.107799 2.163614 3.973560 6.101341 7.616812 29 H 2.154331 3.427807 5.268298 7.632994 8.839958 30 H 3.392036 3.880186 5.022908 7.318818 8.111222 16 17 18 19 20 16 H 0.000000 17 H 2.643891 0.000000 18 H 5.074075 2.776664 0.000000 19 H 6.812955 4.182759 2.583592 0.000000 20 H 8.004264 5.554675 4.262988 2.261431 0.000000 21 H 7.540794 5.567093 4.957138 3.915304 2.249597 22 H 5.569352 4.233041 4.216916 4.674028 4.185775 23 H 4.257647 4.737671 5.023233 7.319128 8.111981 24 H 2.747285 4.119335 5.268822 7.633625 8.841001 25 H 1.761316 2.307983 3.970634 6.099429 7.615594 26 H 2.314723 1.766599 4.069203 5.215296 5.973499 27 H 5.307726 3.557462 3.994393 3.809527 3.444879 28 H 7.528570 5.665218 4.507048 4.153813 2.932973 29 H 8.348461 6.009084 4.101548 2.888736 1.761675 30 H 7.369588 4.907312 2.436344 1.767465 2.817016 21 22 23 24 25 21 H 0.000000 22 H 2.644806 0.000000 23 H 7.370748 4.907155 0.000000 24 H 8.348967 6.009630 2.229583 0.000000 25 H 7.526639 5.664716 3.758742 2.252820 0.000000 26 H 5.307329 3.558695 4.523976 4.110315 3.017661 27 H 2.314032 1.766603 5.928853 6.474197 5.526036 28 H 1.761309 2.307356 6.400475 7.736517 7.257077 29 H 2.748087 4.118039 7.548113 8.625841 7.733899 30 H 4.257612 4.736947 6.853385 7.548464 6.397679 26 27 28 29 30 26 H 0.000000 27 H 3.025536 0.000000 28 H 5.527130 3.017056 0.000000 29 H 6.474801 4.111074 2.252471 0.000000 30 H 5.929858 4.525001 3.760062 2.229553 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.740032 -0.059383 0.026205 2 6 0 1.354195 -1.011413 -0.679606 3 6 0 2.838118 -1.184909 -0.708486 4 6 0 3.678497 -0.030300 -0.143068 5 6 0 2.938403 1.142219 0.517049 6 6 0 1.472958 0.913973 0.898358 7 6 0 -0.740008 0.059136 0.026150 8 6 0 -1.353992 1.011753 -0.679003 9 6 0 -2.837880 1.185306 -0.708197 10 6 0 -3.678474 0.030517 -0.143514 11 6 0 -2.938897 -1.141927 0.517346 12 6 0 -1.472926 -0.914946 0.897488 13 1 0 0.788226 -1.725135 -1.272607 14 1 0 3.091768 -2.122991 -0.172047 15 1 0 4.405940 -0.444858 0.583661 16 1 0 3.491243 1.424465 1.438858 17 1 0 0.947538 1.891813 0.889940 18 1 0 -0.787843 1.725954 -1.271265 19 1 0 -3.091680 2.123196 -0.171500 20 1 0 -4.406587 0.444983 0.582617 21 1 0 -3.491386 -1.422720 1.439811 22 1 0 -0.948062 -1.893069 0.887296 23 1 0 3.145985 -1.358580 -1.764736 24 1 0 4.296719 0.377963 -0.970212 25 1 0 3.006960 2.029381 -0.142844 26 1 0 1.407699 0.554207 1.948210 27 1 0 -1.406536 -0.556628 1.947774 28 1 0 -3.008784 -2.029681 -0.141613 29 1 0 -4.295948 -0.377815 -0.971172 30 1 0 -3.145409 1.359370 -1.764489 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2511986 0.4701326 0.4396860 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 400.7043235392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000004 0.000590 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.165204816557E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0000 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 -0.002960411 -0.000283524 0.000142966 2 6 0.002608145 0.002830940 0.000740689 3 6 0.002860343 -0.002304044 -0.000224305 4 6 0.000698779 0.001477443 -0.000214269 5 6 -0.000135944 0.002211909 -0.000038148 6 6 -0.002003432 0.000141407 -0.000091696 7 6 -0.000771248 0.002476603 0.001468249 8 6 -0.001787385 -0.003312349 -0.001095671 9 6 0.002774156 -0.001011156 -0.002194024 10 6 -0.000806128 -0.001409876 0.000259453 11 6 -0.001716391 -0.001110148 0.000825472 12 6 -0.000675944 0.001423261 0.001230214 13 1 0.001741420 -0.000650138 0.000307546 14 1 -0.000762870 0.000260896 0.000499352 15 1 -0.000420233 -0.000734096 0.000410895 16 1 0.000494601 -0.000325485 -0.000969534 17 1 -0.000800004 -0.000058551 -0.000169425 18 1 0.000863842 -0.000880463 -0.001425667 19 1 -0.000716438 0.000610561 0.000134725 20 1 0.000206739 0.000853820 -0.000318412 21 1 0.000944758 -0.000520190 0.000351526 22 1 -0.000103959 0.000590277 0.000559343 23 1 -0.000445560 0.000319856 0.000669628 24 1 -0.000551986 0.000447702 0.000045391 25 1 0.000770181 -0.001745607 0.000308711 26 1 0.000635723 -0.000078266 0.000546519 27 1 -0.000050283 -0.000262461 -0.000794206 28 1 0.001404834 0.000462479 -0.001234213 29 1 -0.000534165 0.000193419 0.000424014 30 1 -0.000761139 0.000385780 -0.000155123 ------------------------------------------------------------------- Cartesian Forces: Max 0.003312349 RMS 0.001177291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005295697 RMS 0.000795090 Search for a local minimum. Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 DE= -2.76D-03 DEPred=-3.25D-03 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 4.1019D+00 3.1084D+00 Trust test= 8.48D-01 RLast= 1.04D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00064 0.01890 0.02029 0.02100 Eigenvalues --- 0.02127 0.02128 0.02169 0.02174 0.02233 Eigenvalues --- 0.02261 0.03863 0.03912 0.04025 0.04038 Eigenvalues --- 0.04725 0.04726 0.05154 0.05169 0.05674 Eigenvalues --- 0.06060 0.06078 0.06288 0.06578 0.06698 Eigenvalues --- 0.06811 0.06908 0.09317 0.09338 0.09908 Eigenvalues --- 0.09929 0.10031 0.10077 0.10391 0.10546 Eigenvalues --- 0.10638 0.10675 0.11070 0.11090 0.12670 Eigenvalues --- 0.12683 0.13242 0.13244 0.15999 0.17726 Eigenvalues --- 0.18246 0.21204 0.21264 0.21503 0.21925 Eigenvalues --- 0.22940 0.24981 0.26128 0.32509 0.33640 Eigenvalues --- 0.36589 0.37183 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37268 0.37298 Eigenvalues --- 0.37949 0.38378 0.41708 0.42168 0.42667 Eigenvalues --- 0.45033 0.45394 0.45799 0.46377 0.46490 Eigenvalues --- 0.46596 0.46596 0.51824 1.38937 RFO step: Lambda=-1.69434401D-03 EMin= 2.57199410D-04 Quartic linear search produced a step of 1.22194. Iteration 1 RMS(Cart)= 0.13744828 RMS(Int)= 0.02826682 Iteration 2 RMS(Cart)= 0.03380923 RMS(Int)= 0.00369344 Iteration 3 RMS(Cart)= 0.00075811 RMS(Int)= 0.00363942 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00363942 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00363942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52243 0.00529 -0.01228 0.00613 -0.00471 2.51772 R2 2.83160 0.00058 -0.00886 -0.00066 -0.01099 2.82061 R3 2.80582 0.00233 -0.01348 -0.00205 -0.01553 2.79029 R4 2.82384 -0.00034 0.00444 -0.00056 0.00690 2.83073 R5 2.05396 0.00132 -0.01255 0.00370 -0.00885 2.04511 R6 2.90247 0.00099 -0.00297 0.00319 0.00223 2.90470 R7 2.09760 0.00057 -0.00262 0.00212 -0.00050 2.09710 R8 2.10482 -0.00062 0.00391 -0.00221 0.00170 2.10652 R9 2.90200 0.00088 -0.00660 0.00149 -0.00647 2.89553 R10 2.09510 -0.00032 0.00116 -0.00197 -0.00080 2.09429 R11 2.09840 -0.00037 0.00241 -0.00171 0.00070 2.09910 R12 2.89382 0.00159 -0.00816 0.00310 -0.00849 2.88533 R13 2.10009 -0.00057 0.00255 -0.00243 0.00012 2.10020 R14 2.09343 0.00007 -0.00254 -0.00046 -0.00301 2.09043 R15 2.09777 0.00055 -0.00128 0.00155 0.00027 2.09805 R16 2.10081 -0.00012 0.00048 -0.00050 -0.00003 2.10079 R17 2.52241 0.00530 -0.01230 0.00614 -0.00474 2.51767 R18 2.83159 0.00058 -0.00886 -0.00068 -0.01100 2.82058 R19 2.82380 -0.00033 0.00441 -0.00056 0.00683 2.83063 R20 2.05397 0.00132 -0.01255 0.00371 -0.00884 2.04513 R21 2.90244 0.00099 -0.00299 0.00318 0.00219 2.90463 R22 2.09759 0.00057 -0.00263 0.00212 -0.00050 2.09709 R23 2.10484 -0.00062 0.00392 -0.00221 0.00171 2.10655 R24 2.90203 0.00088 -0.00658 0.00149 -0.00643 2.89560 R25 2.09512 -0.00033 0.00118 -0.00197 -0.00079 2.09434 R26 2.09839 -0.00037 0.00240 -0.00170 0.00070 2.09909 R27 2.89387 0.00158 -0.00812 0.00308 -0.00843 2.88544 R28 2.10009 -0.00057 0.00256 -0.00244 0.00012 2.10021 R29 2.09344 0.00008 -0.00255 -0.00045 -0.00300 2.09043 R30 2.09777 0.00056 -0.00127 0.00155 0.00028 2.09806 R31 2.10083 -0.00012 0.00049 -0.00050 -0.00001 2.10082 A1 2.14841 -0.00101 0.00101 -0.00555 -0.01502 2.13339 A2 2.11245 0.00192 -0.01078 0.01032 0.00466 2.11711 A3 2.02166 -0.00090 0.00913 -0.00460 0.00954 2.03120 A4 2.15309 0.00096 -0.03227 0.00112 -0.03714 2.11596 A5 2.11443 0.00068 -0.01021 0.00345 -0.00385 2.11058 A6 2.01563 -0.00164 0.04245 -0.00460 0.04073 2.05636 A7 2.03639 -0.00070 0.00618 -0.00485 -0.00350 2.03288 A8 1.89200 0.00004 -0.00432 -0.00557 -0.00884 1.88316 A9 1.88695 0.00040 -0.00561 0.00699 0.00336 1.89031 A10 1.90961 0.00015 0.00008 -0.00178 -0.00083 1.90878 A11 1.89134 0.00022 -0.00547 0.00252 -0.00112 1.89021 A12 1.83730 -0.00004 0.00966 0.00372 0.01280 1.85010 A13 2.05841 0.00033 -0.00865 -0.00434 -0.02312 2.03529 A14 1.89570 -0.00006 0.00409 0.00044 0.00673 1.90243 A15 1.88262 -0.00007 -0.00088 0.00124 0.00455 1.88716 A16 1.89647 -0.00021 0.01064 0.00170 0.01606 1.91253 A17 1.88366 -0.00016 0.00730 -0.00096 0.00880 1.89246 A18 1.83428 0.00017 -0.01365 0.00269 -0.01246 1.82182 A19 2.04253 0.00088 -0.03497 -0.00533 -0.05546 1.98707 A20 1.88675 -0.00028 0.00969 0.00264 0.01713 1.90388 A21 1.90241 -0.00034 0.01480 -0.00159 0.01780 1.92022 A22 1.88322 -0.00024 0.00590 0.00291 0.01443 1.89766 A23 1.90383 -0.00043 0.01699 -0.00266 0.01824 1.92207 A24 1.83374 0.00038 -0.01075 0.00533 -0.00799 1.82575 A25 2.00421 -0.00060 -0.01938 -0.01014 -0.04564 1.95857 A26 1.91375 -0.00011 0.01347 0.00149 0.02020 1.93395 A27 1.88676 0.00027 0.00657 0.00049 0.01189 1.89866 A28 1.89628 0.00050 -0.00411 0.00347 0.00525 1.90153 A29 1.91725 0.00001 0.00985 0.00410 0.01742 1.93467 A30 1.83842 -0.00003 -0.00519 0.00155 -0.00588 1.83254 A31 2.11239 0.00192 -0.01083 0.01032 0.00457 2.11695 A32 2.02156 -0.00090 0.00907 -0.00462 0.00942 2.03098 A33 2.14856 -0.00101 0.00112 -0.00553 -0.01482 2.13374 A34 2.15315 0.00096 -0.03223 0.00113 -0.03706 2.11609 A35 2.11440 0.00069 -0.01023 0.00345 -0.00389 2.11050 A36 2.01561 -0.00164 0.04243 -0.00461 0.04069 2.05630 A37 2.03642 -0.00070 0.00620 -0.00485 -0.00345 2.03297 A38 1.89204 0.00004 -0.00431 -0.00556 -0.00883 1.88321 A39 1.88689 0.00040 -0.00563 0.00699 0.00332 1.89022 A40 1.90962 0.00015 0.00010 -0.00176 -0.00079 1.90883 A41 1.89131 0.00022 -0.00551 0.00251 -0.00119 1.89012 A42 1.83730 -0.00004 0.00966 0.00371 0.01280 1.85009 A43 2.05857 0.00033 -0.00854 -0.00430 -0.02287 2.03570 A44 1.89563 -0.00006 0.00404 0.00044 0.00667 1.90230 A45 1.88261 -0.00007 -0.00089 0.00123 0.00447 1.88708 A46 1.89636 -0.00021 0.01058 0.00171 0.01598 1.91234 A47 1.88368 -0.00016 0.00729 -0.00099 0.00873 1.89242 A48 1.83428 0.00017 -0.01365 0.00268 -0.01246 1.82182 A49 2.04282 0.00088 -0.03476 -0.00526 -0.05504 1.98778 A50 1.88671 -0.00028 0.00965 0.00262 0.01702 1.90373 A51 1.90229 -0.00034 0.01472 -0.00159 0.01769 1.91998 A52 1.88317 -0.00024 0.00584 0.00288 0.01428 1.89744 A53 1.90375 -0.00043 0.01695 -0.00266 0.01817 1.92191 A54 1.83373 0.00037 -0.01076 0.00531 -0.00800 1.82573 A55 2.00451 -0.00059 -0.01916 -0.01007 -0.04522 1.95929 A56 1.91366 -0.00011 0.01341 0.00146 0.02007 1.93373 A57 1.88666 0.00027 0.00649 0.00048 0.01176 1.89842 A58 1.89625 0.00049 -0.00417 0.00343 0.00508 1.90133 A59 1.91714 0.00001 0.00983 0.00413 0.01740 1.93455 A60 1.83841 -0.00003 -0.00520 0.00153 -0.00588 1.83253 D1 -0.03223 0.00018 0.00915 0.01750 0.02659 -0.00564 D2 3.10030 0.00023 -0.00581 0.01379 0.00896 3.10926 D3 -3.13289 0.00000 0.03549 0.01225 0.04653 -3.08636 D4 -0.00036 0.00005 0.02054 0.00853 0.02890 0.02854 D5 0.41756 -0.00015 0.16434 0.03209 0.19388 0.61144 D6 2.55804 -0.00001 0.15554 0.03052 0.18335 2.74139 D7 -1.72954 0.00004 0.15982 0.03339 0.19380 -1.53574 D8 -2.76301 0.00008 0.13906 0.03742 0.17479 -2.58821 D9 -0.62253 0.00022 0.13026 0.03585 0.16426 -0.45826 D10 1.37308 0.00028 0.13454 0.03872 0.17471 1.54779 D11 -1.81223 0.00029 0.08143 -0.08923 -0.00743 -1.81966 D12 1.36750 0.00013 0.10608 -0.09399 0.01209 1.37959 D13 1.36747 0.00013 0.10601 -0.09407 0.01194 1.37941 D14 -1.73600 -0.00003 0.13067 -0.09883 0.03147 -1.70453 D15 -0.23397 -0.00016 -0.11058 -0.03597 -0.14529 -0.37927 D16 1.93022 -0.00045 -0.10947 -0.04657 -0.15619 1.77403 D17 -2.36970 -0.00027 -0.10321 -0.04149 -0.14402 -2.51372 D18 2.91621 -0.00021 -0.09647 -0.03248 -0.12800 2.78822 D19 -1.20278 -0.00050 -0.09537 -0.04308 -0.13889 -1.34168 D20 0.78048 -0.00033 -0.08911 -0.03800 -0.12672 0.65376 D21 0.09464 -0.00006 0.03223 0.00260 0.03389 0.12853 D22 2.26077 -0.00015 0.04373 0.00199 0.04382 2.30459 D23 -2.04302 -0.00002 0.02940 0.00598 0.03493 -2.00808 D24 -2.06052 0.00030 0.03334 0.01527 0.04906 -2.01146 D25 0.10561 0.00021 0.04483 0.01465 0.05899 0.16460 D26 2.08501 0.00034 0.03050 0.01864 0.05010 2.13511 D27 2.22809 0.00015 0.02480 0.01045 0.03495 2.26304 D28 -1.88897 0.00006 0.03630 0.00983 0.04488 -1.84409 D29 0.09043 0.00019 0.02197 0.01382 0.03600 0.12642 D30 0.27735 0.00043 0.13229 0.04468 0.17419 0.45154 D31 2.40651 0.00051 0.12323 0.04691 0.16787 2.57438 D32 -1.89242 0.00063 0.12302 0.05373 0.17696 -1.71546 D33 -1.88839 0.00045 0.12404 0.04592 0.16901 -1.71938 D34 0.24076 0.00052 0.11499 0.04815 0.16269 0.40345 D35 2.22502 0.00065 0.11478 0.05497 0.17178 2.39680 D36 2.41448 0.00044 0.13099 0.04242 0.17091 2.58539 D37 -1.73955 0.00051 0.12194 0.04465 0.16459 -1.57496 D38 0.24471 0.00064 0.12173 0.05147 0.17368 0.41839 D39 -0.52068 -0.00041 -0.22521 -0.06221 -0.28498 -0.80566 D40 -2.67054 -0.00024 -0.22587 -0.05969 -0.28343 -2.95397 D41 1.61000 -0.00048 -0.22274 -0.06566 -0.28890 1.32110 D42 -2.65166 -0.00046 -0.21813 -0.06430 -0.28028 -2.93194 D43 1.48167 -0.00028 -0.21879 -0.06178 -0.27873 1.20294 D44 -0.52099 -0.00053 -0.21566 -0.06775 -0.28419 -0.80518 D45 1.64838 -0.00056 -0.21705 -0.07072 -0.28804 1.36034 D46 -0.50148 -0.00038 -0.21771 -0.06820 -0.28649 -0.78796 D47 -2.50413 -0.00063 -0.21458 -0.07418 -0.29195 -2.79608 D48 -3.13303 0.00000 0.03553 0.01228 0.04661 -3.08641 D49 -0.00044 0.00005 0.02042 0.00855 0.02881 0.02837 D50 -0.03241 0.00018 0.00910 0.01746 0.02650 -0.00591 D51 3.10017 0.00023 -0.00601 0.01373 0.00870 3.10888 D52 -2.76433 0.00008 0.13848 0.03733 0.17414 -2.59018 D53 -0.62374 0.00022 0.12970 0.03572 0.16360 -0.46014 D54 1.37176 0.00027 0.13390 0.03854 0.17389 1.54565 D55 0.41627 -0.00015 0.16384 0.03207 0.19339 0.60966 D56 2.55686 -0.00001 0.15505 0.03046 0.18285 2.73971 D57 -1.73083 0.00004 0.15926 0.03328 0.19314 -1.53768 D58 -0.23354 -0.00016 -0.11049 -0.03598 -0.14523 -0.37877 D59 1.93072 -0.00045 -0.10933 -0.04656 -0.15604 1.77469 D60 -2.36921 -0.00027 -0.10308 -0.04148 -0.14388 -2.51309 D61 2.91659 -0.00021 -0.09624 -0.03248 -0.12777 2.78882 D62 -1.20233 -0.00050 -0.09508 -0.04306 -0.13857 -1.34090 D63 0.78093 -0.00033 -0.08883 -0.03798 -0.12642 0.65451 D64 0.09547 -0.00006 0.03268 0.00275 0.03450 0.12996 D65 2.26151 -0.00015 0.04415 0.00219 0.04446 2.30597 D66 -2.04232 -0.00002 0.02979 0.00616 0.03551 -2.00681 D67 -2.05978 0.00030 0.03373 0.01540 0.04959 -2.01020 D68 0.10625 0.00021 0.04520 0.01484 0.05955 0.16581 D69 2.08561 0.00034 0.03084 0.01880 0.05060 2.13621 D70 2.22883 0.00015 0.02521 0.01059 0.03550 2.26433 D71 -1.88832 0.00006 0.03668 0.01002 0.04547 -1.84285 D72 0.09104 0.00019 0.02232 0.01399 0.03651 0.12755 D73 0.27511 0.00043 0.13131 0.04445 0.17304 0.44815 D74 2.40436 0.00050 0.12228 0.04667 0.16672 2.57108 D75 -1.89467 0.00063 0.12201 0.05345 0.17568 -1.71899 D76 -1.89056 0.00045 0.12309 0.04565 0.16781 -1.72275 D77 0.23869 0.00052 0.11407 0.04787 0.16150 0.40018 D78 2.22284 0.00064 0.11379 0.05465 0.17045 2.39329 D79 2.41236 0.00044 0.13007 0.04217 0.16978 2.58214 D80 -1.74158 0.00051 0.12105 0.04439 0.16347 -1.57811 D81 0.24258 0.00063 0.12077 0.05117 0.17242 0.41500 D82 -0.51822 -0.00042 -0.22420 -0.06204 -0.28383 -0.80205 D83 -2.66815 -0.00024 -0.22489 -0.05950 -0.28228 -2.95043 D84 1.61246 -0.00048 -0.22170 -0.06543 -0.28763 1.32483 D85 -2.64931 -0.00046 -0.21716 -0.06413 -0.27916 -2.92847 D86 1.48395 -0.00028 -0.21785 -0.06159 -0.27760 1.20634 D87 -0.51863 -0.00053 -0.21466 -0.06752 -0.28295 -0.80158 D88 1.65082 -0.00056 -0.21602 -0.07051 -0.28678 1.36404 D89 -0.49911 -0.00038 -0.21670 -0.06796 -0.28522 -0.78433 D90 -2.50168 -0.00063 -0.21352 -0.07390 -0.29058 -2.79226 Item Value Threshold Converged? Maximum Force 0.005296 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.686143 0.001800 NO RMS Displacement 0.157658 0.001200 NO Predicted change in Energy=-3.445729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903544 0.238971 0.103524 2 6 0 -0.746367 0.254987 0.763643 3 6 0 0.017423 1.528297 0.961601 4 6 0 -0.286267 2.669586 -0.022227 5 6 0 -1.455443 2.450385 -0.988027 6 6 0 -2.510650 1.476479 -0.469065 7 6 0 -2.691668 -1.002166 -0.033100 8 6 0 -2.718679 -1.682200 -1.178448 9 6 0 -3.573216 -2.902082 -1.337731 10 6 0 -3.991987 -3.619181 -0.044302 11 6 0 -3.643629 -2.918710 1.273226 12 6 0 -3.507864 -1.402800 1.150597 13 1 0 -0.340014 -0.650152 1.195865 14 1 0 -0.165626 1.878055 1.998750 15 1 0 -0.447066 3.605416 0.549254 16 1 0 -1.942982 3.427220 -1.196022 17 1 0 -3.208782 1.227241 -1.295576 18 1 0 -2.140905 -1.355209 -2.033137 19 1 0 -4.480056 -2.611269 -1.907448 20 1 0 -5.081022 -3.821582 -0.080464 21 1 0 -4.430004 -3.146683 2.024769 22 1 0 -3.065767 -1.003659 2.087550 23 1 0 1.106154 1.296221 0.903196 24 1 0 0.630204 2.864620 -0.618810 25 1 0 -1.076518 2.112806 -1.970955 26 1 0 -3.144381 1.956807 0.307800 27 1 0 -4.506937 -0.920973 1.075883 28 1 0 -2.718056 -3.350464 1.698200 29 1 0 -3.524084 -4.626605 -0.040773 30 1 0 -3.026889 -3.630664 -1.980644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332318 0.000000 3 C 2.467544 1.497959 0.000000 4 C 2.922206 2.580615 1.537103 0.000000 5 C 2.506516 2.896706 2.611633 1.532250 0.000000 6 C 1.492602 2.474734 2.905279 2.563406 1.526852 7 C 1.476560 2.449373 3.838209 4.389515 3.789492 8 C 2.449244 3.378524 4.730048 5.117765 4.325538 9 C 3.838129 4.730109 6.148811 6.601369 5.766815 10 C 4.389623 5.118203 6.601798 7.299414 6.645623 11 C 3.790389 4.327372 5.768560 6.646738 6.223230 12 C 2.523018 3.244049 4.588539 5.323394 4.861396 13 H 2.104370 1.082226 2.219973 3.536565 3.953086 14 H 3.049400 2.120637 1.109736 2.173804 3.303335 15 H 3.694990 3.370597 2.167995 1.108253 2.171210 16 H 3.443153 3.916023 3.479143 2.167143 1.111379 17 H 2.153556 3.353976 3.948910 3.498982 2.159831 18 H 2.676391 3.515600 4.684170 4.866459 4.005578 19 H 4.336622 5.412077 6.752390 7.002097 5.967743 20 H 5.159294 6.010005 7.463327 8.070213 7.301100 21 H 4.640780 5.170201 6.539524 7.428980 7.017986 22 H 2.613667 2.952377 4.145434 5.066508 4.897217 23 H 3.288698 2.129666 1.114722 2.163649 3.386826 24 H 3.719634 3.258268 2.158462 1.110797 2.158201 25 H 2.915252 3.322427 3.184061 2.175326 1.106206 26 H 2.128935 2.975644 3.257005 2.964083 2.185246 27 H 3.011413 3.952501 5.146049 5.649072 4.993736 28 H 4.011293 4.214288 5.641607 6.716730 6.516122 29 H 5.130381 5.673864 7.171461 7.982369 7.433731 30 H 4.536490 5.275432 6.673794 7.144198 6.358765 6 7 8 9 10 6 C 0.000000 7 C 2.523196 0.000000 8 C 3.244033 1.332291 0.000000 9 C 4.588618 2.467563 1.497904 0.000000 10 C 5.323583 2.922280 2.580601 1.537063 0.000000 11 C 4.861780 2.507161 2.897447 2.611960 1.532283 12 C 3.450795 1.492588 2.474941 2.905838 2.564080 13 H 3.464998 2.676667 3.515755 4.684431 4.867243 14 H 3.427903 4.336471 5.411847 6.752295 7.002478 15 H 3.134921 5.158216 6.008666 7.461974 8.069298 16 H 2.157800 4.640299 5.167996 6.537415 7.428098 17 H 1.110238 2.613716 2.952755 4.145587 5.066251 18 H 3.255992 2.104312 1.082238 2.219892 3.536600 19 H 4.759957 3.049709 2.120627 1.109733 2.173801 20 H 5.901464 3.695993 3.370933 2.167875 1.108274 21 H 5.592563 3.443194 3.915858 3.478552 2.167064 22 H 3.604930 2.153394 3.353749 3.948932 3.499090 23 H 3.872578 4.536814 5.275754 6.674129 7.144926 24 H 3.437197 5.131270 5.674661 7.172199 7.983382 25 H 2.171939 4.008373 4.210324 5.637692 6.713243 26 H 1.111688 3.012754 3.953799 5.147861 5.651022 27 H 3.481351 2.128764 2.976465 3.259165 2.966532 28 H 5.295227 2.917635 3.325389 3.185785 2.175183 29 H 6.201461 3.718808 3.257684 2.158355 1.110788 30 H 5.351101 3.288511 2.129560 1.114739 2.163555 11 12 13 14 15 11 C 0.000000 12 C 1.526909 0.000000 13 H 4.008268 3.256347 0.000000 14 H 5.969242 4.759614 2.658358 0.000000 15 H 7.301121 5.900197 4.305743 2.272449 0.000000 16 H 7.018561 5.593260 4.991551 3.970576 2.305539 17 H 4.896605 3.604210 4.238126 4.531771 4.084874 18 H 3.954080 3.465113 3.763877 5.532797 5.843427 19 H 3.303152 3.428877 5.533216 7.350287 7.806892 20 H 2.171118 3.137013 5.845010 7.808337 8.776696 21 H 1.111384 2.157695 4.862897 6.590417 7.976954 22 H 2.159738 1.110245 2.889602 4.089374 5.519739 23 H 6.361053 5.351175 2.442421 1.776568 2.805379 24 H 7.435883 6.202038 4.072835 2.908312 1.753187 25 H 6.513902 5.292922 4.266746 4.079632 2.995922 26 H 4.995193 3.482727 3.930568 3.426149 3.170445 27 H 2.185222 1.111704 4.177438 5.247212 6.103122 28 H 1.106210 2.171879 3.633058 5.826031 7.406871 29 H 2.158192 3.436939 5.242114 7.599309 8.808084 30 H 3.387465 3.872905 5.117906 7.373493 8.088061 16 17 18 19 20 16 H 0.000000 17 H 2.540092 0.000000 18 H 4.859172 2.890225 0.000000 19 H 6.588339 4.089582 2.658027 0.000000 20 H 7.977273 5.520180 4.305835 2.272419 0.000000 21 H 7.731427 5.625592 4.991588 3.968816 2.304630 22 H 5.628070 4.054986 4.237808 4.532619 4.086836 23 H 4.271429 4.843349 5.118156 7.373868 8.089539 24 H 2.696475 4.228101 5.242740 7.600046 8.809836 25 H 1.754698 2.405601 3.628211 5.822799 7.404524 26 H 2.422179 1.762733 4.178085 5.249635 6.106644 27 H 5.535539 3.453092 3.930988 3.429006 3.174940 28 H 7.410415 5.491711 4.270483 4.080655 2.994864 29 H 8.288460 5.995120 4.072436 2.908597 1.753196 30 H 7.183607 4.909343 2.442421 1.776575 2.804746 21 22 23 24 25 21 H 0.000000 22 H 2.541188 0.000000 23 H 7.186541 4.908876 0.000000 24 H 8.290355 5.995679 2.236718 0.000000 25 H 7.407693 5.490076 3.700218 2.303567 0.000000 26 H 5.535921 3.455148 4.342570 3.991268 3.081090 27 H 2.420762 1.762748 6.037596 6.602493 5.500438 28 H 1.754691 2.404161 6.070279 7.430118 6.782674 29 H 2.697651 4.226766 7.576942 8.585493 7.425352 30 H 4.271569 4.842817 7.047892 7.577443 6.065600 26 27 28 29 30 26 H 0.000000 27 H 3.275382 0.000000 28 H 5.502916 3.080552 0.000000 29 H 6.603559 3.993073 2.302660 0.000000 30 H 6.039091 4.344574 3.702403 2.236561 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.734737 -0.072824 0.043434 2 6 0 1.335310 -1.034676 -0.656011 3 6 0 2.820132 -1.224458 -0.599713 4 6 0 3.649701 -0.010206 -0.152394 5 6 0 2.867811 1.206244 0.354248 6 6 0 1.493561 0.863154 0.924339 7 6 0 -0.734670 0.072343 0.043361 8 6 0 -1.334880 1.035229 -0.654921 9 6 0 -2.819635 1.225216 -0.599035 10 6 0 -3.649682 0.010799 -0.153191 11 6 0 -2.868913 -1.205934 0.354599 12 6 0 -1.493410 -0.864847 0.923024 13 1 0 0.761186 -1.720603 -1.265190 14 1 0 3.029133 -2.081220 0.073928 15 1 0 4.375042 -0.333720 0.620551 16 1 0 3.462648 1.718677 1.140852 17 1 0 0.924594 1.803047 1.084044 18 1 0 -0.760382 1.722011 -1.262803 19 1 0 -3.028800 2.081492 0.075167 20 1 0 -4.376200 0.334222 0.618717 21 1 0 -3.463828 -1.716275 1.142508 22 1 0 -0.924980 -1.805550 1.079896 23 1 0 3.171948 -1.535484 -1.610700 24 1 0 4.282213 0.310145 -1.007480 25 1 0 2.768614 1.955815 -0.453214 26 1 0 1.586586 0.408051 1.934327 27 1 0 -1.584532 -0.411790 1.934123 28 1 0 -2.771786 -1.956810 -0.451907 29 1 0 -4.280901 -0.309348 -1.009298 30 1 0 -3.170924 1.537097 -1.609960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2728985 0.4829618 0.4455531 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.5663987074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000087 0.000005 -0.001365 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.483172444990E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9999 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 -0.005606478 -0.002978398 0.001699264 2 6 0.005139774 0.006344790 0.001632819 3 6 0.006321139 -0.004923152 0.001181986 4 6 0.003777851 0.003103546 -0.000845439 5 6 -0.000318092 0.005770883 -0.000401215 6 6 -0.006923603 0.002764519 -0.004119063 7 6 -0.000377578 0.006491840 0.000907833 8 6 -0.004214005 -0.006885975 -0.002041492 9 6 0.005063079 -0.001774441 -0.006064959 10 6 -0.000772071 -0.004855585 -0.000441521 11 6 -0.004282450 -0.003014227 0.002352554 12 6 -0.001959935 0.002408004 0.007896492 13 1 0.004293267 -0.000292397 0.001702370 14 1 -0.000042759 0.000304873 0.000491109 15 1 -0.001517413 -0.001117126 0.000601103 16 1 0.000819346 -0.000545700 0.000032020 17 1 -0.000516524 -0.000508871 0.000087507 18 1 0.000595852 -0.002579374 -0.003798626 19 1 -0.000526013 0.000031485 -0.000246183 20 1 0.000055378 0.001968025 0.000022922 21 1 0.000655831 -0.000320801 -0.000656670 22 1 0.000180356 0.000706785 0.000064594 23 1 -0.001413194 0.000855704 0.001325845 24 1 -0.000774656 -0.000079642 -0.000357835 25 1 0.000854502 -0.002747268 0.000735884 26 1 0.001459115 0.000531284 0.000292072 27 1 -0.000127497 -0.001316299 -0.000865746 28 1 0.001969877 0.001088822 -0.001934898 29 1 0.000028030 0.000517117 0.000685053 30 1 -0.001841126 0.001051581 0.000062221 ------------------------------------------------------------------- Cartesian Forces: Max 0.007896492 RMS 0.002796021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013523217 RMS 0.002182498 Search for a local minimum. Step number 20 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -3.18D-03 DEPred=-3.45D-03 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.63D+00 DXNew= 5.0454D+00 4.9048D+00 Trust test= 9.23D-01 RLast= 1.63D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00095 0.01893 0.02052 0.02113 Eigenvalues --- 0.02133 0.02140 0.02182 0.02190 0.02234 Eigenvalues --- 0.02343 0.03914 0.03925 0.04168 0.04193 Eigenvalues --- 0.04895 0.04912 0.05461 0.05466 0.05771 Eigenvalues --- 0.06070 0.06096 0.06342 0.06609 0.06743 Eigenvalues --- 0.06900 0.06958 0.08949 0.08959 0.09472 Eigenvalues --- 0.09496 0.09867 0.09914 0.10047 0.10228 Eigenvalues --- 0.10583 0.10628 0.10846 0.10853 0.12443 Eigenvalues --- 0.12446 0.13093 0.13099 0.15995 0.17640 Eigenvalues --- 0.17877 0.20267 0.20561 0.21625 0.21640 Eigenvalues --- 0.22456 0.24958 0.25664 0.32496 0.33640 Eigenvalues --- 0.36368 0.37184 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37234 0.37266 0.37268 Eigenvalues --- 0.38013 0.38255 0.41292 0.41608 0.42314 Eigenvalues --- 0.44627 0.44958 0.45646 0.45888 0.46357 Eigenvalues --- 0.46589 0.46631 0.52031 1.41137 RFO step: Lambda=-1.43300067D-03 EMin= 5.91052901D-04 Quartic linear search produced a step of 0.18142. Iteration 1 RMS(Cart)= 0.04611615 RMS(Int)= 0.00140859 Iteration 2 RMS(Cart)= 0.00160336 RMS(Int)= 0.00068888 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00068888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51772 0.01351 -0.00086 0.00374 0.00317 2.52089 R2 2.82061 0.00631 -0.00199 0.00640 0.00424 2.82485 R3 2.79029 0.00879 -0.00282 -0.00183 -0.00465 2.78564 R4 2.83073 -0.00005 0.00125 -0.00052 0.00120 2.83193 R5 2.04511 0.00254 -0.00161 0.00286 0.00126 2.04637 R6 2.90470 0.00232 0.00041 0.00295 0.00371 2.90841 R7 2.09710 0.00056 -0.00009 0.00168 0.00159 2.09868 R8 2.10652 -0.00163 0.00031 -0.00361 -0.00330 2.10322 R9 2.89553 0.00292 -0.00117 0.00253 0.00115 2.89668 R10 2.09429 -0.00041 -0.00015 -0.00222 -0.00237 2.09193 R11 2.09910 -0.00046 0.00013 -0.00204 -0.00191 2.09719 R12 2.88533 0.00453 -0.00154 0.00587 0.00364 2.88898 R13 2.10020 -0.00085 0.00002 -0.00314 -0.00312 2.09709 R14 2.09043 0.00048 -0.00055 -0.00017 -0.00072 2.08971 R15 2.09805 0.00037 0.00005 0.00009 0.00014 2.09818 R16 2.10079 -0.00040 0.00000 -0.00128 -0.00128 2.09951 R17 2.51767 0.01352 -0.00086 0.00374 0.00317 2.52083 R18 2.82058 0.00630 -0.00200 0.00637 0.00420 2.82478 R19 2.83063 -0.00004 0.00124 -0.00051 0.00119 2.83182 R20 2.04513 0.00254 -0.00160 0.00287 0.00127 2.04640 R21 2.90463 0.00232 0.00040 0.00294 0.00368 2.90831 R22 2.09709 0.00056 -0.00009 0.00168 0.00159 2.09868 R23 2.10655 -0.00163 0.00031 -0.00360 -0.00329 2.10326 R24 2.89560 0.00290 -0.00117 0.00251 0.00114 2.89673 R25 2.09434 -0.00041 -0.00014 -0.00222 -0.00236 2.09197 R26 2.09909 -0.00046 0.00013 -0.00203 -0.00190 2.09718 R27 2.88544 0.00448 -0.00153 0.00579 0.00359 2.88903 R28 2.10021 -0.00084 0.00002 -0.00313 -0.00311 2.09710 R29 2.09043 0.00048 -0.00054 -0.00017 -0.00071 2.08972 R30 2.09806 0.00038 0.00005 0.00011 0.00016 2.09822 R31 2.10082 -0.00040 0.00000 -0.00127 -0.00127 2.09954 A1 2.13339 -0.00425 -0.00272 -0.00892 -0.01348 2.11991 A2 2.11711 0.00380 0.00084 0.00702 0.00873 2.12584 A3 2.03120 0.00049 0.00173 0.00290 0.00547 2.03666 A4 2.11596 0.00384 -0.00674 0.00657 -0.00131 2.11464 A5 2.11058 0.00196 -0.00070 0.00252 0.00239 2.11296 A6 2.05636 -0.00579 0.00739 -0.00907 -0.00112 2.05524 A7 2.03288 -0.00159 -0.00064 -0.00371 -0.00541 2.02747 A8 1.88316 0.00056 -0.00160 -0.00460 -0.00606 1.87710 A9 1.89031 0.00076 0.00061 0.00737 0.00844 1.89875 A10 1.90878 0.00028 -0.00015 -0.00384 -0.00383 1.90495 A11 1.89021 0.00066 -0.00020 0.00309 0.00326 1.89347 A12 1.85010 -0.00061 0.00232 0.00234 0.00456 1.85466 A13 2.03529 0.00103 -0.00419 -0.00596 -0.01204 2.02326 A14 1.90243 -0.00015 0.00122 -0.00112 0.00042 1.90285 A15 1.88716 -0.00030 0.00082 0.00218 0.00388 1.89104 A16 1.91253 -0.00092 0.00291 -0.00006 0.00357 1.91609 A17 1.89246 -0.00040 0.00160 0.00098 0.00298 1.89544 A18 1.82182 0.00074 -0.00226 0.00530 0.00274 1.82456 A19 1.98707 0.00288 -0.01006 -0.00179 -0.01478 1.97229 A20 1.90388 -0.00098 0.00311 0.00274 0.00673 1.91061 A21 1.92022 -0.00113 0.00323 -0.00481 -0.00074 1.91947 A22 1.89766 -0.00068 0.00262 0.00525 0.00909 1.90675 A23 1.92207 -0.00139 0.00331 -0.00729 -0.00344 1.91863 A24 1.82575 0.00116 -0.00145 0.00690 0.00495 1.83069 A25 1.95857 -0.00141 -0.00828 -0.00641 -0.01765 1.94092 A26 1.93395 -0.00005 0.00366 0.00119 0.00575 1.93970 A27 1.89866 0.00083 0.00216 0.00278 0.00584 1.90450 A28 1.90153 0.00148 0.00095 0.00519 0.00738 1.90891 A29 1.93467 -0.00092 0.00316 -0.00515 -0.00151 1.93316 A30 1.83254 0.00017 -0.00107 0.00298 0.00146 1.83400 A31 2.11695 0.00380 0.00083 0.00702 0.00872 2.12567 A32 2.03098 0.00049 0.00171 0.00291 0.00545 2.03643 A33 2.13374 -0.00425 -0.00269 -0.00893 -0.01345 2.12029 A34 2.11609 0.00383 -0.00672 0.00655 -0.00132 2.11477 A35 2.11050 0.00196 -0.00071 0.00254 0.00239 2.11289 A36 2.05630 -0.00578 0.00738 -0.00906 -0.00112 2.05518 A37 2.03297 -0.00160 -0.00063 -0.00373 -0.00542 2.02755 A38 1.88321 0.00056 -0.00160 -0.00459 -0.00605 1.87717 A39 1.89022 0.00077 0.00060 0.00738 0.00845 1.89866 A40 1.90883 0.00028 -0.00014 -0.00382 -0.00380 1.90503 A41 1.89012 0.00066 -0.00022 0.00308 0.00323 1.89335 A42 1.85009 -0.00061 0.00232 0.00234 0.00455 1.85465 A43 2.03570 0.00103 -0.00415 -0.00594 -0.01196 2.02375 A44 1.90230 -0.00015 0.00121 -0.00109 0.00043 1.90273 A45 1.88708 -0.00030 0.00081 0.00216 0.00384 1.89092 A46 1.91234 -0.00092 0.00290 -0.00002 0.00359 1.91593 A47 1.89242 -0.00041 0.00158 0.00092 0.00292 1.89534 A48 1.82182 0.00074 -0.00226 0.00529 0.00273 1.82455 A49 1.98778 0.00288 -0.00998 -0.00179 -0.01467 1.97311 A50 1.90373 -0.00099 0.00309 0.00269 0.00666 1.91039 A51 1.91998 -0.00112 0.00321 -0.00473 -0.00069 1.91929 A52 1.89744 -0.00069 0.00259 0.00519 0.00899 1.90644 A53 1.92191 -0.00139 0.00330 -0.00726 -0.00342 1.91849 A54 1.82573 0.00115 -0.00145 0.00690 0.00494 1.83067 A55 1.95929 -0.00141 -0.00820 -0.00642 -0.01756 1.94173 A56 1.93373 -0.00006 0.00364 0.00117 0.00570 1.93943 A57 1.89842 0.00084 0.00213 0.00283 0.00587 1.90429 A58 1.90133 0.00147 0.00092 0.00511 0.00726 1.90859 A59 1.93455 -0.00092 0.00316 -0.00509 -0.00145 1.93309 A60 1.83253 0.00017 -0.00107 0.00298 0.00146 1.83399 D1 -0.00564 -0.00003 0.00482 0.02060 0.02525 0.01961 D2 3.10926 0.00045 0.00163 0.02159 0.02328 3.13253 D3 -3.08636 -0.00093 0.00844 0.00015 0.00822 -3.07814 D4 0.02854 -0.00044 0.00524 0.00114 0.00624 0.03479 D5 0.61144 -0.00143 0.03517 0.00180 0.03630 0.64774 D6 2.74139 -0.00055 0.03326 0.00483 0.03748 2.77887 D7 -1.53574 0.00010 0.03516 0.01068 0.04588 -1.48986 D8 -2.58821 -0.00046 0.03171 0.02147 0.05265 -2.53556 D9 -0.45826 0.00042 0.02980 0.02449 0.05383 -0.40443 D10 1.54779 0.00107 0.03170 0.03035 0.06223 1.61003 D11 -1.81966 0.00076 -0.00135 0.03987 0.03876 -1.78090 D12 1.37959 0.00009 0.00219 0.02112 0.02331 1.40290 D13 1.37941 0.00009 0.00217 0.02098 0.02314 1.40255 D14 -1.70453 -0.00058 0.00571 0.00222 0.00770 -1.69683 D15 -0.37927 0.00034 -0.02636 -0.02078 -0.04689 -0.42616 D16 1.77403 0.00002 -0.02834 -0.03224 -0.06057 1.71346 D17 -2.51372 -0.00001 -0.02613 -0.02813 -0.05410 -2.56782 D18 2.78822 -0.00024 -0.02322 -0.02190 -0.04503 2.74318 D19 -1.34168 -0.00056 -0.02520 -0.03336 -0.05871 -1.40039 D20 0.65376 -0.00059 -0.02299 -0.02925 -0.05224 0.60152 D21 0.12853 0.00013 0.00615 -0.00414 0.00178 0.13031 D22 2.30459 -0.00046 0.00795 -0.00973 -0.00219 2.30240 D23 -2.00808 0.00018 0.00634 -0.00297 0.00323 -2.00485 D24 -2.01146 0.00033 0.00890 0.00787 0.01684 -1.99462 D25 0.16460 -0.00026 0.01070 0.00228 0.01287 0.17747 D26 2.13511 0.00037 0.00909 0.00904 0.01829 2.15340 D27 2.26304 0.00054 0.00634 0.00545 0.01170 2.27474 D28 -1.84409 -0.00005 0.00814 -0.00014 0.00774 -1.83635 D29 0.12642 0.00059 0.00653 0.00662 0.01315 0.13958 D30 0.45154 0.00023 0.03160 0.02577 0.05669 0.50823 D31 2.57438 0.00059 0.03046 0.03331 0.06321 2.63759 D32 -1.71546 0.00081 0.03211 0.04047 0.07249 -1.64297 D33 -1.71938 0.00043 0.03066 0.03195 0.06237 -1.65701 D34 0.40345 0.00078 0.02952 0.03949 0.06889 0.47235 D35 2.39680 0.00101 0.03117 0.04665 0.07817 2.47497 D36 2.58539 0.00025 0.03101 0.02520 0.05567 2.64106 D37 -1.57496 0.00060 0.02986 0.03275 0.06220 -1.51276 D38 0.41839 0.00083 0.03151 0.03991 0.07148 0.48987 D39 -0.80566 0.00020 -0.05170 -0.02747 -0.07890 -0.88456 D40 -2.95397 0.00016 -0.05142 -0.02833 -0.07948 -3.03344 D41 1.32110 -0.00038 -0.05241 -0.03208 -0.08470 1.23640 D42 -2.93194 0.00002 -0.05085 -0.03361 -0.08414 -3.01608 D43 1.20294 -0.00001 -0.05057 -0.03448 -0.08472 1.11822 D44 -0.80518 -0.00056 -0.05156 -0.03823 -0.08994 -0.89512 D45 1.36034 -0.00024 -0.05226 -0.04085 -0.09324 1.26711 D46 -0.78796 -0.00027 -0.05198 -0.04171 -0.09381 -0.88178 D47 -2.79608 -0.00082 -0.05297 -0.04546 -0.09904 -2.89512 D48 -3.08641 -0.00092 0.00846 0.00027 0.00836 -3.07806 D49 0.02837 -0.00044 0.00523 0.00117 0.00627 0.03463 D50 -0.00591 -0.00003 0.00481 0.02058 0.02522 0.01931 D51 3.10888 0.00046 0.00158 0.02148 0.02312 3.13200 D52 -2.59018 -0.00045 0.03159 0.02154 0.05261 -2.53757 D53 -0.46014 0.00042 0.02968 0.02445 0.05366 -0.40648 D54 1.54565 0.00107 0.03155 0.03031 0.06205 1.60771 D55 0.60966 -0.00142 0.03509 0.00201 0.03643 0.64609 D56 2.73971 -0.00055 0.03317 0.00492 0.03748 2.77718 D57 -1.53768 0.00010 0.03504 0.01079 0.04586 -1.49182 D58 -0.37877 0.00034 -0.02635 -0.02091 -0.04702 -0.42580 D59 1.77469 0.00002 -0.02831 -0.03236 -0.06066 1.71402 D60 -2.51309 -0.00001 -0.02610 -0.02824 -0.05419 -2.56728 D61 2.78882 -0.00024 -0.02318 -0.02196 -0.04505 2.74378 D62 -1.34090 -0.00056 -0.02514 -0.03340 -0.05869 -1.39959 D63 0.65451 -0.00060 -0.02294 -0.02928 -0.05222 0.60229 D64 0.12996 0.00013 0.00626 -0.00402 0.00202 0.13198 D65 2.30597 -0.00045 0.00807 -0.00952 -0.00185 2.30412 D66 -2.00681 0.00018 0.00644 -0.00277 0.00353 -2.00328 D67 -2.01020 0.00033 0.00900 0.00798 0.01705 -1.99315 D68 0.16581 -0.00025 0.01080 0.00248 0.01317 0.17898 D69 2.13621 0.00038 0.00918 0.00923 0.01856 2.15477 D70 2.26433 0.00054 0.00644 0.00556 0.01192 2.27625 D71 -1.84285 -0.00004 0.00825 0.00006 0.00805 -1.83480 D72 0.12755 0.00059 0.00662 0.00680 0.01343 0.14099 D73 0.44815 0.00024 0.03139 0.02580 0.05652 0.50467 D74 2.57108 0.00059 0.03025 0.03325 0.06294 2.63402 D75 -1.71899 0.00081 0.03187 0.04041 0.07220 -1.64679 D76 -1.72275 0.00043 0.03044 0.03190 0.06211 -1.66064 D77 0.40018 0.00078 0.02930 0.03935 0.06853 0.46871 D78 2.39329 0.00100 0.03092 0.04651 0.07779 2.47108 D79 2.58214 0.00025 0.03080 0.02518 0.05545 2.63759 D80 -1.57811 0.00060 0.02966 0.03263 0.06187 -1.51624 D81 0.41500 0.00083 0.03128 0.03979 0.07113 0.48613 D82 -0.80205 0.00018 -0.05149 -0.02766 -0.07888 -0.88093 D83 -2.95043 0.00015 -0.05121 -0.02844 -0.07937 -3.02980 D84 1.32483 -0.00039 -0.05218 -0.03217 -0.08456 1.24027 D85 -2.92847 0.00001 -0.05065 -0.03371 -0.08404 -3.01250 D86 1.20634 -0.00002 -0.05036 -0.03449 -0.08453 1.12181 D87 -0.80158 -0.00056 -0.05133 -0.03822 -0.08971 -0.89130 D88 1.36404 -0.00025 -0.05203 -0.04092 -0.09308 1.27097 D89 -0.78433 -0.00027 -0.05175 -0.04170 -0.09357 -0.87790 D90 -2.79226 -0.00082 -0.05272 -0.04543 -0.09875 -2.89101 Item Value Threshold Converged? Maximum Force 0.013523 0.000450 NO RMS Force 0.002182 0.000300 NO Maximum Displacement 0.209967 0.001800 NO RMS Displacement 0.046311 0.001200 NO Predicted change in Energy=-1.061872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.916073 0.244027 0.116235 2 6 0 -0.748814 0.257516 0.761887 3 6 0 0.004058 1.535420 0.976197 4 6 0 -0.284599 2.669082 -0.023905 5 6 0 -1.432998 2.418480 -1.007790 6 6 0 -2.512803 1.495282 -0.443079 7 6 0 -2.706489 -0.991142 -0.033982 8 6 0 -2.720362 -1.682239 -1.174886 9 6 0 -3.591034 -2.890789 -1.339010 10 6 0 -3.990100 -3.620746 -0.044225 11 6 0 -3.601243 -2.925060 1.265183 12 6 0 -3.537576 -1.402858 1.138299 13 1 0 -0.326443 -0.651475 1.171760 14 1 0 -0.223243 1.889696 2.003914 15 1 0 -0.468678 3.606110 0.536047 16 1 0 -1.892828 3.387045 -1.294041 17 1 0 -3.253198 1.265223 -1.237861 18 1 0 -2.122201 -1.372743 -2.022887 19 1 0 -4.509702 -2.571465 -1.875162 20 1 0 -5.080743 -3.809962 -0.058257 21 1 0 -4.329215 -3.195643 2.057876 22 1 0 -3.140894 -0.971283 2.081281 23 1 0 1.095089 1.316412 0.956161 24 1 0 0.640848 2.867939 -0.603236 25 1 0 -1.037027 2.001697 -1.952431 26 1 0 -3.093320 2.008958 0.352836 27 1 0 -4.556688 -0.973756 1.030265 28 1 0 -2.630892 -3.314017 1.625736 29 1 0 -3.531811 -4.631393 -0.057645 30 1 0 -3.075644 -3.615625 -2.008152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333995 0.000000 3 C 2.468630 1.498594 0.000000 4 C 2.926131 2.578492 1.539064 0.000000 5 C 2.495002 2.875697 2.604060 1.532858 0.000000 6 C 1.494844 2.468941 2.889731 2.553117 1.528780 7 C 1.474098 2.454597 3.840708 4.388951 3.767705 8 C 2.454460 3.376498 4.733175 5.117783 4.301293 9 C 3.840612 4.733266 6.154364 6.601074 5.740658 10 C 4.389055 5.118268 6.601561 7.300212 6.628685 11 C 3.768685 4.303306 5.742611 6.629955 6.198476 12 C 2.527077 3.267372 4.604663 5.339782 4.861848 13 H 2.107838 1.082892 2.220357 3.529513 3.924223 14 H 3.022786 2.117278 1.110576 2.173306 3.288386 15 H 3.684399 3.367873 2.169094 1.107001 2.173433 16 H 3.444993 3.915298 3.490082 2.171432 1.109730 17 H 2.159704 3.359525 3.947756 3.501013 2.167040 18 H 2.689289 3.506979 4.687525 4.869195 3.984820 19 H 4.315040 5.394575 6.735783 6.981546 5.926043 20 H 5.145912 5.998552 7.449725 8.061153 7.280188 21 H 4.628667 5.140347 6.506169 7.422111 7.021734 22 H 2.615066 2.995462 4.170790 5.083551 4.893849 23 H 3.304933 2.135177 1.112976 2.166515 3.385688 24 H 3.733684 3.257151 2.162341 1.109784 2.160212 25 H 2.853332 3.239253 3.142950 2.175032 1.105825 26 H 2.134683 2.954925 3.194772 2.909744 2.185333 27 H 3.048163 4.010981 5.205698 5.712468 5.041664 28 H 3.930552 4.128474 5.557149 6.635050 6.421209 29 H 5.139121 5.684904 7.183368 7.990148 7.416771 30 H 4.555715 5.299856 6.702549 7.157144 6.333200 6 7 8 9 10 6 C 0.000000 7 C 2.527287 0.000000 8 C 3.267302 1.333967 0.000000 9 C 4.604660 2.468639 1.498532 0.000000 10 C 5.339966 2.926189 2.578456 1.539012 0.000000 11 C 4.862333 2.495687 2.876541 2.604438 1.532885 12 C 3.456896 1.494811 2.469153 2.890304 2.553854 13 H 3.463588 2.689574 3.507145 4.687862 4.870069 14 H 3.374229 4.314946 5.394357 6.735740 6.982052 15 H 3.097213 5.144653 5.997000 7.448130 8.060061 16 H 2.165010 4.627992 5.137767 6.503624 7.420897 17 H 1.110311 2.615224 2.995900 4.170947 5.083354 18 H 3.297564 2.107784 1.082909 2.220275 3.529542 19 H 4.751516 3.023068 2.117273 1.110575 2.173317 20 H 5.906608 3.685569 3.368302 2.168972 1.107024 21 H 5.617732 3.445132 3.915297 3.489511 2.171299 22 H 3.584806 2.159500 3.359305 3.947850 3.501226 23 H 3.873855 4.556005 5.300088 6.702842 7.157894 24 H 3.443159 5.140157 5.685827 7.184228 7.991320 25 H 2.170832 3.927420 4.124267 5.552986 6.631271 26 H 1.111010 3.049568 4.012227 5.207454 5.714493 27 H 3.527657 2.134517 2.955796 3.197025 2.912405 28 H 5.236726 2.855894 3.242558 3.144950 2.174925 29 H 6.222788 3.732713 3.256406 2.162200 1.109782 30 H 5.374720 3.304774 2.135073 1.112998 2.166395 11 12 13 14 15 11 C 0.000000 12 C 1.528807 0.000000 13 H 3.987760 3.298041 0.000000 14 H 5.927772 4.751316 2.675944 0.000000 15 H 7.280164 5.905134 4.307133 2.271773 0.000000 16 H 7.022177 5.618242 4.984313 3.988242 2.329252 17 H 4.893346 3.584085 4.248047 4.481038 4.047228 18 H 3.925386 3.463711 3.735069 5.519481 5.837059 19 H 3.288174 3.375147 5.519941 7.302254 7.765709 20 H 2.173353 3.099558 5.838865 7.767493 8.753426 21 H 1.109739 2.164808 4.824953 6.536252 7.967657 22 H 2.166837 1.110328 2.975003 4.087037 5.520961 23 H 6.335701 5.374866 2.437173 1.778887 2.804386 24 H 7.419242 6.223494 4.058637 2.915621 1.753256 25 H 6.418814 5.234152 4.159906 4.040725 3.014910 26 H 5.043302 3.529136 3.924812 3.313250 3.077858 27 H 2.185325 1.111030 4.244863 5.284515 6.158836 28 H 1.105834 2.170761 3.550452 5.746166 7.331491 29 H 2.160154 3.442928 5.256003 7.597450 8.808616 30 H 3.386422 3.874258 5.143553 7.385217 8.088429 16 17 18 19 20 16 H 0.000000 17 H 2.521089 0.000000 18 H 4.820727 2.975615 0.000000 19 H 6.533726 4.087191 2.675616 0.000000 20 H 7.967865 5.521675 4.307294 2.271807 0.000000 21 H 7.778374 5.649693 4.984627 3.986347 2.328133 22 H 5.652034 4.003908 4.247717 4.481926 4.049535 23 H 4.275345 4.870724 5.143660 7.385503 8.090096 24 H 2.676975 4.258525 5.256732 7.598228 8.810673 25 H 1.756435 2.442216 3.545336 5.742756 7.329046 26 H 2.460185 1.763241 4.245354 5.286812 6.162684 27 H 5.613834 3.443329 3.925259 3.316080 3.082787 28 H 7.346704 5.436625 4.164104 4.041979 3.013895 29 H 8.277094 6.020018 4.058076 2.915980 1.753266 30 H 7.137674 4.944447 2.437169 1.778898 2.803619 21 22 23 24 25 21 H 0.000000 22 H 2.521990 0.000000 23 H 7.141112 4.943986 0.000000 24 H 8.279497 6.020617 2.246173 0.000000 25 H 7.343936 5.434675 3.670891 2.320768 0.000000 26 H 5.614487 3.445522 4.287936 3.949168 3.089118 27 H 2.458558 1.763268 6.098602 6.666433 5.489792 28 H 1.756433 2.440497 5.980981 7.340925 6.603067 29 H 2.678182 4.257256 7.603445 8.599344 7.335669 30 H 4.275560 4.870346 7.106839 7.604124 5.976066 26 27 28 29 30 26 H 0.000000 27 H 3.390714 0.000000 28 H 5.492556 3.088705 0.000000 29 H 6.667460 3.951231 2.319677 0.000000 30 H 6.100042 4.290098 3.673406 2.245963 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.732886 -0.078819 0.058577 2 6 0 1.338080 -1.029456 -0.655267 3 6 0 2.821686 -1.227879 -0.582290 4 6 0 3.650121 -0.002733 -0.156345 5 6 0 2.849520 1.217522 0.312342 6 6 0 1.507182 0.845371 0.942261 7 6 0 -0.732821 0.078233 0.058483 8 6 0 -1.337595 1.030034 -0.654112 9 6 0 -2.821118 1.228737 -0.581467 10 6 0 -3.650088 0.003418 -0.157249 11 6 0 -2.850750 -1.217229 0.312664 12 6 0 -1.507030 -0.847159 0.940928 13 1 0 0.769942 -1.700865 -1.286999 14 1 0 3.013624 -2.061475 0.125987 15 1 0 4.365229 -0.307031 0.631993 16 1 0 3.450227 1.794679 1.045516 17 1 0 0.931688 1.770461 1.156285 18 1 0 -0.769031 1.702413 -1.284455 19 1 0 -3.013173 2.061707 0.127512 20 1 0 -4.366593 0.307580 0.629902 21 1 0 -3.451763 -1.792194 1.047321 22 1 0 -0.932018 -1.773246 1.152004 23 1 0 3.186561 -1.572605 -1.575641 24 1 0 4.289950 0.300593 -1.010881 25 1 0 2.689473 1.911906 -0.533273 26 1 0 1.656785 0.362607 1.931656 27 1 0 -1.654626 -0.366433 1.931638 28 1 0 -2.692814 -1.913207 -0.532049 29 1 0 -4.288421 -0.299631 -1.012999 30 1 0 -3.185476 1.574506 -1.574670 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2796145 0.4839014 0.4463524 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.7841666231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000002 -0.000674 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.622550217878E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9999 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 -0.004108891 -0.001590105 0.001489965 2 6 0.004295734 0.004860383 0.001385784 3 6 0.005025578 -0.003974474 0.001048059 4 6 0.003473324 0.002169863 -0.000852062 5 6 -0.000146184 0.004630778 -0.000323012 6 6 -0.006760621 0.002910050 -0.003901931 7 6 -0.000867977 0.004519689 0.000676634 8 6 -0.003195250 -0.005500622 -0.001871123 9 6 0.004013340 -0.001345125 -0.004925490 10 6 -0.000144881 -0.004118021 -0.000572790 11 6 -0.003399594 -0.002504996 0.001824788 12 6 -0.002144047 0.002282292 0.007698026 13 1 0.003680658 0.000041944 0.001630510 14 1 0.000505078 0.000264778 0.000403258 15 1 -0.001603848 -0.000688265 0.000614021 16 1 0.000585546 -0.000426140 0.000364991 17 1 0.000173047 -0.000472096 0.000367854 18 1 0.000192550 -0.002318548 -0.003286386 19 1 -0.000276214 -0.000395976 -0.000497288 20 1 -0.000308086 0.001806343 0.000202178 21 1 0.000307763 -0.000102400 -0.000733678 22 1 0.000201378 0.000256252 -0.000521964 23 1 -0.001305001 0.000633891 0.001180494 24 1 -0.000570868 -0.000109604 -0.000450216 25 1 0.000725826 -0.002319031 0.000423324 26 1 0.001262643 0.000317316 0.000239585 27 1 0.000008610 -0.001069849 -0.000790372 28 1 0.001774635 0.000852541 -0.001491849 29 1 0.000162847 0.000344793 0.000630432 30 1 -0.001557094 0.001044341 0.000038259 ------------------------------------------------------------------- Cartesian Forces: Max 0.007698026 RMS 0.002351476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011632582 RMS 0.001895385 Search for a local minimum. Step number 21 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -1.39D-03 DEPred=-1.06D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-01 DXNew= 5.0454D+00 1.6161D+00 Trust test= 1.31D+00 RLast= 5.39D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00170 0.01604 0.01889 0.02098 Eigenvalues --- 0.02116 0.02135 0.02149 0.02188 0.02234 Eigenvalues --- 0.02383 0.03640 0.03946 0.04154 0.04222 Eigenvalues --- 0.04926 0.04980 0.05234 0.05577 0.05581 Eigenvalues --- 0.06085 0.06113 0.06374 0.06616 0.06772 Eigenvalues --- 0.06966 0.06982 0.08765 0.08826 0.09335 Eigenvalues --- 0.09361 0.09761 0.09814 0.09906 0.10106 Eigenvalues --- 0.10546 0.10574 0.10632 0.10732 0.12338 Eigenvalues --- 0.12354 0.13029 0.13035 0.15994 0.16059 Eigenvalues --- 0.17650 0.18509 0.19997 0.20520 0.21461 Eigenvalues --- 0.22397 0.24978 0.25473 0.32492 0.33640 Eigenvalues --- 0.35896 0.37104 0.37196 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37259 0.37415 Eigenvalues --- 0.37728 0.38229 0.41167 0.41209 0.41456 Eigenvalues --- 0.44460 0.44771 0.45619 0.45804 0.46329 Eigenvalues --- 0.46336 0.46591 0.50967 0.86204 RFO step: Lambda=-1.82733309D-03 EMin= 6.04124333D-04 Quartic linear search produced a step of 1.34088. Iteration 1 RMS(Cart)= 0.06425379 RMS(Int)= 0.00242420 Iteration 2 RMS(Cart)= 0.00300786 RMS(Int)= 0.00043197 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00043195 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52089 0.01163 0.00425 0.00880 0.01331 2.53420 R2 2.82485 0.00547 0.00568 0.01535 0.02108 2.84592 R3 2.78564 0.00841 -0.00624 0.00857 0.00233 2.78797 R4 2.83193 0.00002 0.00161 -0.00362 -0.00181 2.83012 R5 2.04637 0.00202 0.00169 0.00762 0.00931 2.05568 R6 2.90841 0.00196 0.00497 0.00463 0.00970 2.91811 R7 2.09868 0.00035 0.00213 0.00264 0.00476 2.10345 R8 2.10322 -0.00143 -0.00443 -0.00770 -0.01212 2.09110 R9 2.89668 0.00240 0.00154 0.00695 0.00833 2.90501 R10 2.09193 -0.00001 -0.00317 -0.00135 -0.00452 2.08741 R11 2.09719 -0.00026 -0.00257 -0.00310 -0.00566 2.09152 R12 2.88898 0.00357 0.00489 0.01264 0.01711 2.90608 R13 2.09709 -0.00071 -0.00418 -0.00578 -0.00996 2.08712 R14 2.08971 0.00077 -0.00097 0.00347 0.00250 2.09221 R15 2.09818 -0.00028 0.00019 -0.00369 -0.00350 2.09468 R16 2.09951 -0.00034 -0.00172 -0.00231 -0.00403 2.09548 R17 2.52083 0.01163 0.00425 0.00883 0.01333 2.53417 R18 2.82478 0.00546 0.00563 0.01533 0.02101 2.84579 R19 2.83182 0.00003 0.00159 -0.00357 -0.00178 2.83004 R20 2.04640 0.00202 0.00170 0.00761 0.00932 2.05572 R21 2.90831 0.00196 0.00494 0.00464 0.00969 2.91800 R22 2.09868 0.00035 0.00213 0.00264 0.00477 2.10345 R23 2.10326 -0.00142 -0.00441 -0.00770 -0.01211 2.09115 R24 2.89673 0.00239 0.00153 0.00690 0.00828 2.90501 R25 2.09197 -0.00001 -0.00317 -0.00137 -0.00454 2.08743 R26 2.09718 -0.00025 -0.00255 -0.00306 -0.00561 2.09158 R27 2.88903 0.00355 0.00481 0.01253 0.01691 2.90594 R28 2.09710 -0.00070 -0.00417 -0.00574 -0.00990 2.08720 R29 2.08972 0.00077 -0.00095 0.00346 0.00250 2.09222 R30 2.09822 -0.00027 0.00021 -0.00363 -0.00342 2.09480 R31 2.09954 -0.00034 -0.00171 -0.00233 -0.00404 2.09551 A1 2.11991 -0.00344 -0.01808 -0.00306 -0.02237 2.09753 A2 2.12584 0.00313 0.01170 0.01059 0.02222 2.14805 A3 2.03666 0.00033 0.00733 -0.00639 0.00089 2.03755 A4 2.11464 0.00324 -0.00176 0.02504 0.02265 2.13729 A5 2.11296 0.00192 0.00320 0.00887 0.01238 2.12534 A6 2.05524 -0.00515 -0.00150 -0.03371 -0.03490 2.02034 A7 2.02747 -0.00152 -0.00726 -0.00555 -0.01381 2.01366 A8 1.87710 0.00070 -0.00812 -0.00096 -0.00933 1.86778 A9 1.89875 0.00057 0.01132 0.00973 0.02150 1.92025 A10 1.90495 0.00026 -0.00514 -0.00550 -0.01066 1.89429 A11 1.89347 0.00075 0.00437 0.00835 0.01293 1.90640 A12 1.85466 -0.00072 0.00611 -0.00642 -0.00028 1.85438 A13 2.02326 0.00102 -0.01614 0.00255 -0.01490 2.00836 A14 1.90285 -0.00012 0.00056 -0.00533 -0.00478 1.89807 A15 1.89104 -0.00024 0.00520 0.00340 0.00918 1.90022 A16 1.91609 -0.00095 0.00478 -0.01040 -0.00526 1.91083 A17 1.89544 -0.00043 0.00400 -0.00405 0.00021 1.89565 A18 1.82456 0.00072 0.00367 0.01555 0.01903 1.84359 A19 1.97229 0.00262 -0.01981 0.02299 0.00130 1.97360 A20 1.91061 -0.00087 0.00903 -0.00371 0.00580 1.91641 A21 1.91947 -0.00103 -0.00099 -0.01600 -0.01692 1.90255 A22 1.90675 -0.00073 0.01220 -0.00006 0.01288 1.91963 A23 1.91863 -0.00117 -0.00461 -0.01977 -0.02442 1.89421 A24 1.83069 0.00106 0.00663 0.01607 0.02264 1.85333 A25 1.94092 -0.00133 -0.02367 0.00528 -0.01990 1.92102 A26 1.93970 0.00002 0.00771 -0.00766 0.00059 1.94029 A27 1.90450 0.00059 0.00784 -0.00286 0.00508 1.90958 A28 1.90891 0.00125 0.00990 0.00584 0.01646 1.92537 A29 1.93316 -0.00067 -0.00203 -0.01050 -0.01247 1.92069 A30 1.83400 0.00022 0.00196 0.00982 0.01158 1.84558 A31 2.12567 0.00313 0.01169 0.01065 0.02228 2.14795 A32 2.03643 0.00034 0.00730 -0.00629 0.00097 2.03740 A33 2.12029 -0.00344 -0.01804 -0.00322 -0.02249 2.09780 A34 2.11477 0.00324 -0.00177 0.02495 0.02254 2.13730 A35 2.11289 0.00192 0.00320 0.00891 0.01243 2.12532 A36 2.05518 -0.00514 -0.00150 -0.03365 -0.03483 2.02035 A37 2.02755 -0.00153 -0.00727 -0.00562 -0.01389 2.01365 A38 1.87717 0.00070 -0.00811 -0.00097 -0.00932 1.86785 A39 1.89866 0.00058 0.01132 0.00978 0.02156 1.92022 A40 1.90503 0.00026 -0.00510 -0.00548 -0.01059 1.89443 A41 1.89335 0.00075 0.00433 0.00837 0.01291 1.90626 A42 1.85465 -0.00072 0.00611 -0.00643 -0.00029 1.85436 A43 2.02375 0.00102 -0.01604 0.00242 -0.01494 2.00881 A44 1.90273 -0.00012 0.00057 -0.00525 -0.00468 1.89805 A45 1.89092 -0.00024 0.00515 0.00340 0.00913 1.90004 A46 1.91593 -0.00095 0.00481 -0.01028 -0.00511 1.91082 A47 1.89534 -0.00044 0.00391 -0.00407 0.00010 1.89544 A48 1.82455 0.00072 0.00366 0.01552 0.01899 1.84353 A49 1.97311 0.00262 -0.01967 0.02275 0.00118 1.97429 A50 1.91039 -0.00087 0.00893 -0.00373 0.00568 1.91607 A51 1.91929 -0.00103 -0.00092 -0.01582 -0.01667 1.90262 A52 1.90644 -0.00073 0.01206 -0.00002 0.01279 1.91923 A53 1.91849 -0.00117 -0.00459 -0.01967 -0.02429 1.89420 A54 1.83067 0.00106 0.00663 0.01605 0.02261 1.85328 A55 1.94173 -0.00134 -0.02355 0.00501 -0.02006 1.92166 A56 1.93943 0.00001 0.00764 -0.00764 0.00055 1.93998 A57 1.90429 0.00060 0.00787 -0.00269 0.00529 1.90958 A58 1.90859 0.00125 0.00973 0.00589 0.01633 1.92492 A59 1.93309 -0.00067 -0.00195 -0.01041 -0.01229 1.92080 A60 1.83399 0.00022 0.00196 0.00979 0.01155 1.84554 D1 0.01961 -0.00019 0.03386 0.01614 0.04971 0.06932 D2 3.13253 0.00027 0.03121 0.02438 0.05550 -3.09515 D3 -3.07814 -0.00092 0.01103 -0.01571 -0.00505 -3.08319 D4 0.03479 -0.00046 0.00837 -0.00746 0.00073 0.03552 D5 0.64774 -0.00122 0.04867 -0.05609 -0.00751 0.64023 D6 2.77887 -0.00053 0.05025 -0.05027 0.00003 2.77890 D7 -1.48986 0.00010 0.06152 -0.04440 0.01751 -1.47235 D8 -2.53556 -0.00045 0.07060 -0.02539 0.04444 -2.49112 D9 -0.40443 0.00024 0.07218 -0.01957 0.05199 -0.35244 D10 1.61003 0.00087 0.08345 -0.01370 0.06947 1.67950 D11 -1.78090 0.00064 0.05197 -0.02626 0.02675 -1.75415 D12 1.40290 0.00004 0.03126 -0.05672 -0.02546 1.37745 D13 1.40255 0.00004 0.03103 -0.05671 -0.02568 1.37687 D14 -1.69683 -0.00056 0.01032 -0.08717 -0.07789 -1.77472 D15 -0.42616 0.00040 -0.06288 0.02012 -0.04288 -0.46904 D16 1.71346 0.00024 -0.08122 0.00833 -0.07294 1.64052 D17 -2.56782 0.00004 -0.07254 0.00523 -0.06735 -2.63517 D18 2.74318 -0.00015 -0.06038 0.01150 -0.04903 2.69415 D19 -1.40039 -0.00031 -0.07872 -0.00029 -0.07909 -1.47947 D20 0.60152 -0.00050 -0.07005 -0.00340 -0.07350 0.52802 D21 0.13031 0.00020 0.00239 -0.01809 -0.01593 0.11438 D22 2.30240 -0.00041 -0.00293 -0.03453 -0.03766 2.26474 D23 -2.00485 0.00025 0.00433 -0.01723 -0.01292 -2.01777 D24 -1.99462 0.00016 0.02258 -0.00851 0.01390 -1.98073 D25 0.17747 -0.00046 0.01726 -0.02495 -0.00783 0.16964 D26 2.15340 0.00020 0.02452 -0.00764 0.01691 2.17031 D27 2.27474 0.00047 0.01569 -0.00249 0.01300 2.28775 D28 -1.83635 -0.00014 0.01037 -0.01893 -0.00872 -1.84508 D29 0.13958 0.00052 0.01764 -0.00162 0.01602 0.15560 D30 0.50823 0.00019 0.07601 -0.01596 0.05968 0.56791 D31 2.63759 0.00042 0.08476 -0.00303 0.08146 2.71905 D32 -1.64297 0.00063 0.09720 0.00527 0.10238 -1.54059 D33 -1.65701 0.00037 0.08363 -0.00209 0.08137 -1.57565 D34 0.47235 0.00060 0.09238 0.01084 0.10315 0.57549 D35 2.47497 0.00080 0.10482 0.01915 0.12407 2.59904 D36 2.64106 0.00025 0.07465 -0.01287 0.06145 2.70252 D37 -1.51276 0.00047 0.08340 0.00006 0.08323 -1.42953 D38 0.48987 0.00068 0.09584 0.00836 0.10415 0.59402 D39 -0.88456 0.00029 -0.10579 0.05104 -0.05477 -0.93933 D40 -3.03344 0.00030 -0.10657 0.05313 -0.05333 -3.08677 D41 1.23640 -0.00033 -0.11357 0.04379 -0.06983 1.16657 D42 -3.01608 0.00015 -0.11282 0.04022 -0.07260 -3.08869 D43 1.11822 0.00016 -0.11360 0.04231 -0.07116 1.04706 D44 -0.89512 -0.00047 -0.12060 0.03297 -0.08766 -0.98278 D45 1.26711 -0.00007 -0.12502 0.03189 -0.09321 1.17390 D46 -0.88178 -0.00006 -0.12579 0.03398 -0.09177 -0.97355 D47 -2.89512 -0.00068 -0.13280 0.02463 -0.10827 -3.00339 D48 -3.07806 -0.00091 0.01121 -0.01565 -0.00482 -3.08288 D49 0.03463 -0.00046 0.00840 -0.00737 0.00085 0.03548 D50 0.01931 -0.00018 0.03381 0.01621 0.04973 0.06905 D51 3.13200 0.00027 0.03101 0.02449 0.05540 -3.09578 D52 -2.53757 -0.00044 0.07055 -0.02478 0.04500 -2.49257 D53 -0.40648 0.00024 0.07196 -0.01909 0.05225 -0.35423 D54 1.60771 0.00087 0.08320 -0.01314 0.06979 1.67750 D55 0.64609 -0.00121 0.04884 -0.05550 -0.00676 0.63933 D56 2.77718 -0.00053 0.05025 -0.04981 0.00049 2.77767 D57 -1.49182 0.00011 0.06150 -0.04386 0.01803 -1.47379 D58 -0.42580 0.00039 -0.06305 0.01972 -0.04345 -0.46925 D59 1.71402 0.00023 -0.08134 0.00791 -0.07348 1.64054 D60 -2.56728 0.00004 -0.07266 0.00482 -0.06787 -2.63515 D61 2.74378 -0.00015 -0.06040 0.01106 -0.04949 2.69428 D62 -1.39959 -0.00032 -0.07870 -0.00075 -0.07953 -1.47912 D63 0.60229 -0.00051 -0.07002 -0.00384 -0.07392 0.52837 D64 0.13198 0.00020 0.00271 -0.01807 -0.01560 0.11638 D65 2.30412 -0.00041 -0.00249 -0.03440 -0.03709 2.26703 D66 -2.00328 0.00025 0.00474 -0.01709 -0.01238 -2.01566 D67 -1.99315 0.00016 0.02286 -0.00844 0.01424 -1.97891 D68 0.17898 -0.00045 0.01766 -0.02477 -0.00724 0.17174 D69 2.15477 0.00021 0.02489 -0.00746 0.01747 2.17224 D70 2.27625 0.00047 0.01598 -0.00244 0.01334 2.28959 D71 -1.83480 -0.00014 0.01079 -0.01876 -0.00815 -1.84295 D72 0.14099 0.00052 0.01801 -0.00145 0.01656 0.15755 D73 0.50467 0.00020 0.07579 -0.01538 0.06004 0.56471 D74 2.63402 0.00042 0.08439 -0.00257 0.08155 2.71557 D75 -1.64679 0.00063 0.09681 0.00579 0.10251 -1.54428 D76 -1.66064 0.00038 0.08329 -0.00160 0.08151 -1.57913 D77 0.46871 0.00060 0.09189 0.01120 0.10302 0.57173 D78 2.47108 0.00080 0.10431 0.01956 0.12398 2.59506 D79 2.63759 0.00025 0.07436 -0.01240 0.06163 2.69923 D80 -1.51624 0.00047 0.08296 0.00040 0.08314 -1.43310 D81 0.48613 0.00068 0.09538 0.00877 0.10410 0.59023 D82 -0.88093 0.00027 -0.10577 0.05011 -0.05568 -0.93661 D83 -3.02980 0.00029 -0.10643 0.05232 -0.05400 -3.08380 D84 1.24027 -0.00034 -0.11338 0.04294 -0.07049 1.16978 D85 -3.01250 0.00014 -0.11268 0.03945 -0.07322 -3.08573 D86 1.12181 0.00015 -0.11334 0.04167 -0.07155 1.05027 D87 -0.89130 -0.00047 -0.12029 0.03229 -0.08804 -0.97933 D88 1.27097 -0.00007 -0.12481 0.03106 -0.09382 1.17715 D89 -0.87790 -0.00006 -0.12547 0.03328 -0.09214 -0.97005 D90 -2.89101 -0.00068 -0.13242 0.02390 -0.10863 -2.99964 Item Value Threshold Converged? Maximum Force 0.011633 0.000450 NO RMS Force 0.001895 0.000300 NO Maximum Displacement 0.272997 0.001800 NO RMS Displacement 0.064292 0.001200 NO Predicted change in Energy=-1.828006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950772 0.263731 0.141949 2 6 0 -0.772006 0.290611 0.780837 3 6 0 -0.010195 1.559670 1.008961 4 6 0 -0.267939 2.680543 -0.021454 5 6 0 -1.383878 2.387455 -1.037312 6 6 0 -2.516571 1.524668 -0.456335 7 6 0 -2.746771 -0.966811 -0.027626 8 6 0 -2.763552 -1.676439 -1.165383 9 6 0 -3.632725 -2.882273 -1.347808 10 6 0 -3.995069 -3.639005 -0.051494 11 6 0 -3.545388 -2.955410 1.249915 12 6 0 -3.554271 -1.420318 1.159848 13 1 0 -0.319044 -0.611889 1.185400 14 1 0 -0.295407 1.933950 2.017701 15 1 0 -0.499216 3.614832 0.520556 16 1 0 -1.793803 3.336139 -1.426913 17 1 0 -3.265882 1.294666 -1.240115 18 1 0 -2.157877 -1.395948 -2.024380 19 1 0 -4.574043 -2.535436 -1.830111 20 1 0 -5.088077 -3.796738 -0.026132 21 1 0 -4.184751 -3.287755 2.086981 22 1 0 -3.166900 -0.977875 2.099529 23 1 0 1.074943 1.347485 1.052863 24 1 0 0.669559 2.880931 -0.574553 25 1 0 -0.949528 1.858419 -1.907508 26 1 0 -3.062799 2.090589 0.325319 27 1 0 -4.595207 -1.051281 1.060302 28 1 0 -2.518156 -3.287523 1.495463 29 1 0 -3.548637 -4.651014 -0.091191 30 1 0 -3.160662 -3.585283 -2.060181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341041 0.000000 3 C 2.489379 1.497634 0.000000 4 C 2.949509 2.570901 1.544197 0.000000 5 C 2.494439 2.841972 2.599897 1.537266 0.000000 6 C 1.505999 2.469210 2.903487 2.565446 1.537832 7 C 1.475332 2.476776 3.866066 4.409970 3.758728 8 C 2.476689 3.409298 4.772960 5.149752 4.293615 9 C 3.865965 4.773053 6.197414 6.635203 5.737922 10 C 4.409980 5.150028 6.635511 7.336831 6.641413 11 C 3.759423 4.295152 5.739477 6.642441 6.200785 12 C 2.538376 3.288149 4.632879 5.386327 4.902780 13 H 2.125568 1.087820 2.200497 3.507024 3.882059 14 H 3.008041 2.111289 1.113098 2.171706 3.274681 15 H 3.671544 3.345535 2.168265 1.104608 2.171643 16 H 3.453354 3.897880 3.502939 2.175633 1.104459 17 H 2.168511 3.363301 3.965863 3.520434 2.185694 18 H 2.736861 3.554485 4.748618 4.919488 3.985915 19 H 4.313456 5.409166 6.757139 7.001443 5.919505 20 H 5.134038 5.998841 7.453013 8.073966 7.279273 21 H 4.624594 5.114444 6.487416 7.443621 7.057910 22 H 2.617761 3.013888 4.194431 5.127042 4.934002 23 H 3.340545 2.145275 1.106560 2.175899 3.390600 24 H 3.772167 3.259594 2.171478 1.106787 2.162006 25 H 2.783126 3.117168 3.078537 2.167406 1.107149 26 H 2.146541 2.948754 3.172954 2.877419 2.182583 27 H 3.092841 4.061483 5.276555 5.815665 5.151458 28 H 3.842568 4.045092 5.479217 6.556090 6.317191 29 H 5.173224 5.734960 7.232115 8.032407 7.424376 30 H 4.596533 5.366527 6.768723 7.196168 6.314809 6 7 8 9 10 6 C 0.000000 7 C 2.538553 0.000000 8 C 3.287983 1.341023 0.000000 9 C 4.632673 2.489335 1.497590 0.000000 10 C 5.386406 2.949481 2.570807 1.544139 0.000000 11 C 4.903147 2.494880 2.842657 2.600219 1.537264 12 C 3.515937 1.505929 2.469319 2.903758 2.565975 13 H 3.476966 2.737017 3.554584 4.748923 4.920010 14 H 3.349915 4.313579 5.409129 6.757244 7.001921 15 H 3.064771 5.132588 5.997262 7.451311 8.072569 16 H 2.178495 4.624016 5.112215 6.485101 7.442444 17 H 1.108459 2.617992 3.014197 4.194400 5.126952 18 H 3.334280 2.125554 1.087839 2.200475 3.506972 19 H 4.754461 3.008065 2.111307 1.113100 2.171762 20 H 5.925798 3.672901 3.346188 2.168207 1.104622 21 H 5.693039 3.453423 3.897950 3.502416 2.175415 22 H 3.635669 2.168276 3.363084 3.965837 3.520566 23 H 3.899749 4.596621 5.366449 6.768768 7.196507 24 H 3.464801 5.174511 5.736284 7.233401 8.033798 25 H 2.161692 3.840047 4.041863 5.476037 6.552998 26 H 1.108880 3.093887 4.062295 5.277644 5.817161 27 H 3.640938 2.146494 2.949484 3.174570 2.879682 28 H 5.192947 2.785277 3.120242 3.080695 2.167462 29 H 6.271964 3.770992 3.258580 2.171313 1.106815 30 H 5.394328 3.340506 2.145238 1.106590 2.175763 11 12 13 14 15 11 C 0.000000 12 C 1.537758 0.000000 13 H 3.988176 3.334802 0.000000 14 H 5.920956 4.754705 2.678541 0.000000 15 H 7.278682 5.924085 4.282482 2.260164 0.000000 16 H 7.058119 5.693370 4.958429 4.009574 2.355050 17 H 4.933713 3.635125 4.266372 4.454859 4.017160 18 H 3.883055 3.477042 3.781368 5.558366 5.859673 19 H 3.274305 3.350116 5.558629 7.286137 7.743103 20 H 2.171640 3.066999 5.861292 7.745175 8.734293 21 H 1.104498 2.178164 4.787149 6.511375 7.980135 22 H 2.185348 1.108518 3.013281 4.090341 5.540997 23 H 6.316739 5.394609 2.408301 1.775588 2.811084 24 H 7.426799 6.272929 4.034174 2.923647 1.761792 25 H 6.315121 5.190711 4.008243 3.980055 3.030389 26 H 5.152657 3.642039 3.946051 3.247638 2.988878 27 H 2.182608 1.108894 4.300498 5.321325 6.232261 28 H 1.107158 2.161626 3.477247 5.698871 7.257345 29 H 2.161862 3.464466 5.326770 7.641510 8.831614 30 H 3.391385 3.900076 5.239242 7.436447 8.098466 16 17 18 19 20 16 H 0.000000 17 H 2.523791 0.000000 18 H 4.783531 3.013661 0.000000 19 H 6.509047 4.090117 2.678438 0.000000 20 H 7.980749 5.542251 4.282856 2.260410 0.000000 21 H 7.870200 5.736939 4.958874 4.007635 2.353786 22 H 5.738632 4.040725 4.266092 4.455123 4.019372 23 H 4.281792 4.909512 5.238986 7.436374 8.100005 24 H 2.646108 4.294987 5.328047 7.642566 8.834161 25 H 1.768453 2.475627 3.473424 5.696408 7.255892 26 H 2.496410 1.767857 4.300687 5.322578 6.235855 27 H 5.769190 3.544361 3.946471 3.249254 2.993458 28 H 7.275841 5.388779 4.012125 3.981425 3.029694 29 H 8.286024 6.062267 4.033222 2.924204 1.761788 30 H 7.083460 4.949493 2.408328 1.775600 2.810159 21 22 23 24 25 21 H 0.000000 22 H 2.524228 0.000000 23 H 7.086553 4.949347 0.000000 24 H 8.288593 6.062963 2.272505 0.000000 25 H 7.273631 5.386803 3.622614 2.333183 0.000000 26 H 5.769646 3.546002 4.266432 3.919810 3.083072 27 H 2.494866 1.767893 6.156683 6.771470 5.528583 28 H 1.768455 2.473912 5.881288 7.245434 6.365652 29 H 2.647177 4.293824 7.659526 8.646213 7.240655 30 H 4.282082 4.909359 7.208578 7.660914 5.877612 26 27 28 29 30 26 H 0.000000 27 H 3.572089 0.000000 28 H 5.530819 3.082902 0.000000 29 H 6.771907 3.921647 2.332053 0.000000 30 H 6.157573 4.268079 3.625476 2.272274 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.732553 -0.087066 0.097986 2 6 0 1.357755 -1.030762 -0.621007 3 6 0 2.838899 -1.242225 -0.554642 4 6 0 3.668464 0.002265 -0.170440 5 6 0 2.844218 1.233075 0.240548 6 6 0 1.528138 0.868535 0.947635 7 6 0 -0.732530 0.086533 0.097868 8 6 0 -1.357379 1.031121 -0.620227 9 6 0 -2.838435 1.242896 -0.553882 10 6 0 -3.668366 -0.001806 -0.171395 11 6 0 -2.845157 -1.232843 0.240983 12 6 0 -1.528086 -0.869656 0.946758 13 1 0 0.812613 -1.706757 -1.276143 14 1 0 3.020868 -2.036628 0.203512 15 1 0 4.357984 -0.269605 0.648589 16 1 0 3.451075 1.890591 0.888025 17 1 0 0.945628 1.784374 1.172579 18 1 0 -0.811902 1.707871 -1.274335 19 1 0 -3.020394 2.036571 0.205040 20 1 0 -4.359633 0.269870 0.646242 21 1 0 -3.452512 -1.888367 0.890078 22 1 0 -0.945877 -1.786293 1.169516 23 1 0 3.207915 -1.643066 -1.517777 24 1 0 4.315012 0.279361 -1.024941 25 1 0 2.605412 1.825505 -0.663763 26 1 0 1.741439 0.398940 1.929266 27 1 0 -1.739812 -0.401507 1.929435 28 1 0 -2.607931 -1.827244 -0.662461 29 1 0 -4.313164 -0.278838 -1.027274 30 1 0 -3.207174 1.644824 -1.516704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2745207 0.4813989 0.4419057 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.1056556764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000071 0.000001 -0.001179 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.780372077571E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9998 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 0.001712563 0.002669764 -0.001241486 2 6 -0.000420896 -0.001334210 -0.000325571 3 6 -0.001793845 0.000921222 -0.000638734 4 6 -0.000490491 -0.001084939 0.000071477 5 6 0.000251189 -0.002137059 0.000585403 6 6 -0.000371614 0.001647752 0.000224271 7 6 -0.000836914 -0.003164292 0.000848539 8 6 0.001074165 0.000960503 0.000031655 9 6 -0.000890998 0.000654334 0.001787929 10 6 0.000641850 0.000975101 -0.000138744 11 6 0.001377908 0.001149148 -0.001273399 12 6 -0.001500755 -0.000518368 0.000614087 13 1 -0.000146427 0.000415336 0.000540415 14 1 0.001290821 0.000070264 0.000178608 15 1 -0.000745776 0.000591127 0.000499893 16 1 -0.000241937 0.000200094 0.000135987 17 1 0.001136122 0.000185281 0.000290413 18 1 -0.000659571 0.000052678 -0.000180556 19 1 0.000242866 -0.000968072 -0.000826512 20 1 -0.000960777 0.000418275 0.000230091 21 1 -0.000290632 0.000109314 0.000111336 22 1 0.000023837 -0.000864077 -0.000795995 23 1 0.000226028 -0.000264089 0.000107905 24 1 0.000062921 0.000200006 -0.000230309 25 1 0.000201512 -0.000321460 -0.000697229 26 1 0.000165940 -0.000275212 0.000383798 27 1 0.000053476 0.000139726 -0.000489575 28 1 0.000695534 -0.000204542 0.000290552 29 1 -0.000010740 -0.000237258 0.000205525 30 1 0.000204643 0.000013651 -0.000299772 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164292 RMS 0.000858700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001803737 RMS 0.000404791 Search for a local minimum. Step number 22 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 DE= -1.58D-03 DEPred=-1.83D-03 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 6.16D-01 DXNew= 5.0454D+00 1.8489D+00 Trust test= 8.63D-01 RLast= 6.16D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00168 0.01742 0.01884 0.02089 Eigenvalues --- 0.02117 0.02135 0.02148 0.02194 0.02271 Eigenvalues --- 0.02415 0.03789 0.04001 0.04259 0.04266 Eigenvalues --- 0.05003 0.05031 0.05470 0.05618 0.05656 Eigenvalues --- 0.06127 0.06171 0.06428 0.06689 0.06821 Eigenvalues --- 0.06987 0.07070 0.08648 0.08702 0.09302 Eigenvalues --- 0.09330 0.09597 0.09633 0.09737 0.09945 Eigenvalues --- 0.10416 0.10419 0.10540 0.10608 0.12275 Eigenvalues --- 0.12308 0.12943 0.12957 0.15951 0.15996 Eigenvalues --- 0.17569 0.18650 0.19829 0.20311 0.21342 Eigenvalues --- 0.22385 0.24999 0.25597 0.32473 0.33640 Eigenvalues --- 0.36225 0.36986 0.37198 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37260 0.37430 Eigenvalues --- 0.37755 0.38234 0.40995 0.41316 0.41472 Eigenvalues --- 0.44338 0.44669 0.45596 0.45729 0.46308 Eigenvalues --- 0.46342 0.46595 0.51434 0.84522 RFO step: Lambda=-2.39586455D-04 EMin= 6.01720474D-04 Quartic linear search produced a step of -0.07145. Iteration 1 RMS(Cart)= 0.01607876 RMS(Int)= 0.00013844 Iteration 2 RMS(Cart)= 0.00022656 RMS(Int)= 0.00003862 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 -0.00060 -0.00095 0.00006 -0.00088 2.53332 R2 2.84592 -0.00068 -0.00151 -0.00059 -0.00212 2.84381 R3 2.78797 0.00168 -0.00017 0.00422 0.00405 2.79202 R4 2.83012 0.00003 0.00013 0.00158 0.00175 2.83187 R5 2.05568 -0.00020 -0.00067 -0.00067 -0.00134 2.05435 R6 2.91811 -0.00070 -0.00069 -0.00032 -0.00099 2.91712 R7 2.10345 -0.00015 -0.00034 -0.00025 -0.00059 2.10286 R8 2.09110 0.00028 0.00087 -0.00015 0.00072 2.09181 R9 2.90501 -0.00088 -0.00060 -0.00213 -0.00273 2.90228 R10 2.08741 0.00090 0.00032 0.00224 0.00257 2.08997 R11 2.09152 0.00020 0.00040 0.00051 0.00092 2.09244 R12 2.90608 -0.00180 -0.00122 -0.00339 -0.00465 2.90143 R13 2.08712 0.00021 0.00071 0.00011 0.00082 2.08795 R14 2.09221 0.00078 -0.00018 0.00226 0.00208 2.09429 R15 2.09468 -0.00101 0.00025 -0.00297 -0.00272 2.09196 R16 2.09548 0.00005 0.00029 -0.00030 -0.00001 2.09547 R17 2.53417 -0.00060 -0.00095 0.00006 -0.00089 2.53328 R18 2.84579 -0.00066 -0.00150 -0.00054 -0.00207 2.84372 R19 2.83004 0.00004 0.00013 0.00159 0.00175 2.83179 R20 2.05572 -0.00021 -0.00067 -0.00069 -0.00135 2.05436 R21 2.91800 -0.00069 -0.00069 -0.00031 -0.00098 2.91702 R22 2.10345 -0.00015 -0.00034 -0.00026 -0.00060 2.10286 R23 2.09115 0.00027 0.00087 -0.00016 0.00071 2.09186 R24 2.90501 -0.00087 -0.00059 -0.00210 -0.00271 2.90230 R25 2.08743 0.00090 0.00032 0.00223 0.00255 2.08999 R26 2.09158 0.00021 0.00040 0.00052 0.00092 2.09250 R27 2.90594 -0.00177 -0.00121 -0.00332 -0.00457 2.90137 R28 2.08720 0.00022 0.00071 0.00014 0.00084 2.08804 R29 2.09222 0.00077 -0.00018 0.00224 0.00206 2.09428 R30 2.09480 -0.00101 0.00024 -0.00296 -0.00272 2.09208 R31 2.09551 0.00004 0.00029 -0.00032 -0.00003 2.09548 A1 2.09753 0.00040 0.00160 -0.00236 -0.00084 2.09670 A2 2.14805 -0.00057 -0.00159 0.00029 -0.00122 2.14683 A3 2.03755 0.00017 -0.00006 0.00208 0.00209 2.03964 A4 2.13729 -0.00055 -0.00162 -0.00472 -0.00637 2.13092 A5 2.12534 0.00058 -0.00088 0.00401 0.00314 2.12848 A6 2.02034 -0.00003 0.00249 0.00064 0.00315 2.02350 A7 2.01366 -0.00030 0.00099 -0.00258 -0.00160 2.01206 A8 1.86778 0.00049 0.00067 0.00364 0.00434 1.87211 A9 1.92025 -0.00016 -0.00154 -0.00025 -0.00179 1.91847 A10 1.89429 0.00011 0.00076 0.00145 0.00222 1.89651 A11 1.90640 0.00028 -0.00092 0.00244 0.00153 1.90793 A12 1.85438 -0.00045 0.00002 -0.00496 -0.00495 1.84943 A13 2.00836 0.00027 0.00106 -0.00435 -0.00336 2.00500 A14 1.89807 -0.00002 0.00034 0.00098 0.00135 1.89942 A15 1.90022 0.00006 -0.00066 0.00325 0.00263 1.90285 A16 1.91083 -0.00020 0.00038 -0.00001 0.00040 1.91123 A17 1.89565 -0.00028 -0.00002 -0.00050 -0.00049 1.89517 A18 1.84359 0.00016 -0.00136 0.00109 -0.00029 1.84330 A19 1.97360 -0.00008 -0.00009 -0.00848 -0.00871 1.96488 A20 1.91641 -0.00011 -0.00041 0.00070 0.00031 1.91672 A21 1.90255 0.00026 0.00121 0.00475 0.00603 1.90859 A22 1.91963 -0.00024 -0.00092 -0.00023 -0.00111 1.91852 A23 1.89421 0.00016 0.00174 0.00318 0.00499 1.89921 A24 1.85333 0.00002 -0.00162 0.00074 -0.00092 1.85242 A25 1.92102 -0.00020 0.00142 -0.01174 -0.01048 1.91054 A26 1.94029 0.00011 -0.00004 0.00198 0.00194 1.94223 A27 1.90958 -0.00014 -0.00036 0.00226 0.00198 1.91156 A28 1.92537 -0.00049 -0.00118 -0.00132 -0.00245 1.92292 A29 1.92069 0.00050 0.00089 0.00607 0.00700 1.92768 A30 1.84558 0.00024 -0.00083 0.00359 0.00273 1.84831 A31 2.14795 -0.00058 -0.00159 0.00028 -0.00123 2.14671 A32 2.03740 0.00018 -0.00007 0.00211 0.00211 2.03951 A33 2.09780 0.00040 0.00161 -0.00238 -0.00085 2.09695 A34 2.13730 -0.00055 -0.00161 -0.00473 -0.00638 2.13093 A35 2.12532 0.00058 -0.00089 0.00401 0.00314 2.12846 A36 2.02035 -0.00003 0.00249 0.00065 0.00316 2.02350 A37 2.01365 -0.00029 0.00099 -0.00257 -0.00158 2.01207 A38 1.86785 0.00049 0.00067 0.00362 0.00431 1.87216 A39 1.92022 -0.00016 -0.00154 -0.00024 -0.00178 1.91844 A40 1.89443 0.00011 0.00076 0.00143 0.00219 1.89663 A41 1.90626 0.00028 -0.00092 0.00246 0.00155 1.90781 A42 1.85436 -0.00044 0.00002 -0.00496 -0.00494 1.84941 A43 2.00881 0.00027 0.00107 -0.00437 -0.00337 2.00544 A44 1.89805 -0.00002 0.00033 0.00097 0.00133 1.89938 A45 1.90004 0.00006 -0.00065 0.00325 0.00263 1.90268 A46 1.91082 -0.00020 0.00037 -0.00002 0.00038 1.91119 A47 1.89544 -0.00027 -0.00001 -0.00046 -0.00044 1.89500 A48 1.84353 0.00016 -0.00136 0.00108 -0.00029 1.84324 A49 1.97429 -0.00008 -0.00008 -0.00846 -0.00869 1.96561 A50 1.91607 -0.00011 -0.00041 0.00072 0.00034 1.91642 A51 1.90262 0.00025 0.00119 0.00468 0.00594 1.90856 A52 1.91923 -0.00023 -0.00091 -0.00017 -0.00104 1.91819 A53 1.89420 0.00016 0.00174 0.00316 0.00496 1.89916 A54 1.85328 0.00002 -0.00162 0.00073 -0.00093 1.85235 A55 1.92166 -0.00020 0.00143 -0.01174 -0.01048 1.91119 A56 1.93998 0.00011 -0.00004 0.00199 0.00196 1.94194 A57 1.90958 -0.00014 -0.00038 0.00223 0.00193 1.91152 A58 1.92492 -0.00048 -0.00117 -0.00122 -0.00235 1.92258 A59 1.92080 0.00050 0.00088 0.00602 0.00694 1.92774 A60 1.84554 0.00024 -0.00083 0.00356 0.00271 1.84825 D1 0.06932 -0.00020 -0.00355 -0.00135 -0.00490 0.06442 D2 -3.09515 -0.00028 -0.00397 -0.00499 -0.00894 -3.10410 D3 -3.08319 -0.00006 0.00036 -0.00001 0.00034 -3.08285 D4 0.03552 -0.00014 -0.00005 -0.00365 -0.00370 0.03181 D5 0.64023 0.00053 0.00054 0.02503 0.02551 0.66574 D6 2.77890 -0.00016 0.00000 0.01658 0.01652 2.79542 D7 -1.47235 0.00012 -0.00125 0.02350 0.02222 -1.45012 D8 -2.49112 0.00040 -0.00318 0.02378 0.02060 -2.47051 D9 -0.35244 -0.00029 -0.00371 0.01533 0.01162 -0.34083 D10 1.67950 -0.00001 -0.00496 0.02224 0.01731 1.69681 D11 -1.75415 -0.00017 -0.00191 0.01870 0.01675 -1.73740 D12 1.37745 -0.00004 0.00182 0.01980 0.02162 1.39906 D13 1.37687 -0.00003 0.00183 0.01998 0.02181 1.39868 D14 -1.77472 0.00010 0.00556 0.02107 0.02668 -1.74804 D15 -0.46904 0.00006 0.00306 -0.01125 -0.00815 -0.47719 D16 1.64052 0.00037 0.00521 -0.00837 -0.00314 1.63738 D17 -2.63517 0.00003 0.00481 -0.01236 -0.00752 -2.64270 D18 2.69415 0.00013 0.00350 -0.00786 -0.00435 2.68981 D19 -1.47947 0.00044 0.00565 -0.00498 0.00066 -1.47881 D20 0.52802 0.00010 0.00525 -0.00897 -0.00372 0.52430 D21 0.11438 0.00008 0.00114 -0.00246 -0.00131 0.11306 D22 2.26474 0.00000 0.00269 -0.00480 -0.00213 2.26261 D23 -2.01777 0.00021 0.00092 -0.00127 -0.00035 -2.01812 D24 -1.98073 -0.00044 -0.00099 -0.00653 -0.00750 -1.98822 D25 0.16964 -0.00052 0.00056 -0.00887 -0.00831 0.16133 D26 2.17031 -0.00031 -0.00121 -0.00534 -0.00653 2.16378 D27 2.28775 -0.00012 -0.00093 -0.00274 -0.00366 2.28409 D28 -1.84508 -0.00021 0.00062 -0.00508 -0.00447 -1.84954 D29 0.15560 0.00000 -0.00114 -0.00155 -0.00269 0.15291 D30 0.56791 0.00034 -0.00426 0.02720 0.02290 0.59081 D31 2.71905 -0.00011 -0.00582 0.02140 0.01556 2.73460 D32 -1.54059 0.00000 -0.00731 0.02538 0.01807 -1.52252 D33 -1.57565 0.00033 -0.00581 0.02905 0.02323 -1.55242 D34 0.57549 -0.00012 -0.00737 0.02326 0.01589 0.59138 D35 2.59904 -0.00001 -0.00886 0.02724 0.01841 2.61744 D36 2.70252 0.00040 -0.00439 0.02804 0.02362 2.72614 D37 -1.42953 -0.00005 -0.00595 0.02224 0.01628 -1.41325 D38 0.59402 0.00006 -0.00744 0.02622 0.01880 0.61282 D39 -0.93933 -0.00047 0.00391 -0.03794 -0.03397 -0.97330 D40 -3.08677 -0.00014 0.00381 -0.03158 -0.02775 -3.11453 D41 1.16657 -0.00044 0.00499 -0.03877 -0.03380 1.13278 D42 -3.08869 -0.00009 0.00519 -0.03264 -0.02741 -3.11610 D43 1.04706 0.00024 0.00508 -0.02628 -0.02119 1.02587 D44 -0.98278 -0.00006 0.00626 -0.03347 -0.02723 -1.01001 D45 1.17390 -0.00007 0.00666 -0.03520 -0.02853 1.14537 D46 -0.97355 0.00025 0.00656 -0.02884 -0.02231 -0.99585 D47 -3.00339 -0.00005 0.00774 -0.03603 -0.02835 -3.03174 D48 -3.08288 -0.00006 0.00034 -0.00013 0.00020 -3.08268 D49 0.03548 -0.00014 -0.00006 -0.00364 -0.00370 0.03178 D50 0.06905 -0.00020 -0.00355 -0.00129 -0.00484 0.06421 D51 -3.09578 -0.00028 -0.00396 -0.00479 -0.00874 -3.10452 D52 -2.49257 0.00040 -0.00322 0.02404 0.02083 -2.47174 D53 -0.35423 -0.00027 -0.00373 0.01572 0.01198 -0.34224 D54 1.67750 0.00000 -0.00499 0.02259 0.01763 1.69513 D55 0.63933 0.00052 0.00048 0.02512 0.02554 0.66487 D56 2.77767 -0.00015 -0.00003 0.01679 0.01670 2.79437 D57 -1.47379 0.00012 -0.00129 0.02366 0.02235 -1.45144 D58 -0.46925 0.00005 0.00310 -0.01145 -0.00831 -0.47756 D59 1.64054 0.00037 0.00525 -0.00861 -0.00334 1.63720 D60 -2.63515 0.00003 0.00485 -0.01260 -0.00773 -2.64288 D61 2.69428 0.00012 0.00354 -0.00819 -0.00464 2.68964 D62 -1.47912 0.00043 0.00568 -0.00534 0.00033 -1.47879 D63 0.52837 0.00009 0.00528 -0.00934 -0.00406 0.52431 D64 0.11638 0.00008 0.00111 -0.00230 -0.00118 0.11520 D65 2.26703 -0.00001 0.00265 -0.00468 -0.00204 2.26499 D66 -2.01566 0.00020 0.00088 -0.00116 -0.00028 -2.01593 D67 -1.97891 -0.00043 -0.00102 -0.00633 -0.00733 -1.98624 D68 0.17174 -0.00052 0.00052 -0.00871 -0.00819 0.16355 D69 2.17224 -0.00031 -0.00125 -0.00519 -0.00642 2.16582 D70 2.28959 -0.00012 -0.00095 -0.00255 -0.00349 2.28610 D71 -1.84295 -0.00021 0.00058 -0.00492 -0.00435 -1.84730 D72 0.15755 0.00000 -0.00118 -0.00140 -0.00258 0.15497 D73 0.56471 0.00034 -0.00429 0.02718 0.02286 0.58756 D74 2.71557 -0.00010 -0.00583 0.02150 0.01565 2.73122 D75 -1.54428 0.00001 -0.00732 0.02544 0.01812 -1.52617 D76 -1.57913 0.00033 -0.00582 0.02907 0.02324 -1.55590 D77 0.57173 -0.00011 -0.00736 0.02339 0.01603 0.58776 D78 2.59506 0.00000 -0.00886 0.02732 0.01850 2.61356 D79 2.69923 0.00039 -0.00440 0.02804 0.02362 2.72284 D80 -1.43310 -0.00004 -0.00594 0.02237 0.01641 -1.41669 D81 0.59023 0.00006 -0.00744 0.02630 0.01888 0.60911 D82 -0.93661 -0.00046 0.00398 -0.03805 -0.03402 -0.97063 D83 -3.08380 -0.00014 0.00386 -0.03176 -0.02789 -3.11169 D84 1.16978 -0.00045 0.00504 -0.03895 -0.03393 1.13585 D85 -3.08573 -0.00009 0.00523 -0.03284 -0.02757 -3.11329 D86 1.05027 0.00023 0.00511 -0.02655 -0.02144 1.02883 D87 -0.97933 -0.00007 0.00629 -0.03375 -0.02748 -1.00681 D88 1.17715 -0.00008 0.00670 -0.03541 -0.02869 1.14846 D89 -0.97005 0.00024 0.00658 -0.02912 -0.02256 -0.99261 D90 -2.99964 -0.00006 0.00776 -0.03631 -0.02860 -3.02825 Item Value Threshold Converged? Maximum Force 0.001804 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.075193 0.001800 NO RMS Displacement 0.016136 0.001200 NO Predicted change in Energy=-1.331560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949868 0.264094 0.144364 2 6 0 -0.768210 0.284542 0.777139 3 6 0 -0.010199 1.556608 1.007238 4 6 0 -0.272022 2.675697 -0.023305 5 6 0 -1.384837 2.372641 -1.037475 6 6 0 -2.518839 1.531305 -0.434518 7 6 0 -2.748229 -0.966824 -0.029970 8 6 0 -2.755729 -1.677264 -1.166766 9 6 0 -3.629486 -2.881196 -1.347463 10 6 0 -3.991482 -3.633892 -0.049319 11 6 0 -3.534143 -2.946565 1.245750 12 6 0 -3.572377 -1.414900 1.146691 13 1 0 -0.313594 -0.618710 1.176233 14 1 0 -0.290550 1.930010 2.017321 15 1 0 -0.509950 3.610541 0.517638 16 1 0 -1.790893 3.317423 -1.441575 17 1 0 -3.283533 1.313279 -1.204710 18 1 0 -2.145800 -1.399586 -2.022756 19 1 0 -4.569457 -2.537158 -1.833651 20 1 0 -5.086354 -3.787265 -0.019165 21 1 0 -4.161048 -3.284655 2.090491 22 1 0 -3.206690 -0.962472 2.088608 23 1 0 1.075626 1.345941 1.051077 24 1 0 0.664008 2.882122 -0.577640 25 1 0 -0.955708 1.827292 -1.901572 26 1 0 -3.042192 2.099744 0.360832 27 1 0 -4.615968 -1.060461 1.024613 28 1 0 -2.499297 -3.263584 1.484081 29 1 0 -3.549364 -4.648463 -0.085301 30 1 0 -3.158440 -3.585549 -2.059764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340574 0.000000 3 C 2.485450 1.498559 0.000000 4 C 2.942637 2.569930 1.543675 0.000000 5 C 2.482332 2.834292 2.595456 1.535819 0.000000 6 C 1.504877 2.467232 2.893540 2.554783 1.535370 7 C 1.477475 2.477462 3.865272 4.404499 3.745121 8 C 2.477366 3.402600 4.766777 5.140484 4.277592 9 C 3.865166 4.766836 6.191765 6.626086 5.721655 10 C 4.404542 5.140685 6.626328 7.324341 6.621894 11 C 3.745839 4.279022 5.723079 6.622822 6.174673 12 C 2.540908 3.299701 4.640951 5.384628 4.888904 13 H 2.126380 1.087113 2.202865 3.506243 3.872498 14 H 3.006091 2.115131 1.112786 2.172682 3.274930 15 H 3.662158 3.346088 2.169816 1.105966 2.171681 16 H 3.444314 3.894476 3.502575 2.174919 1.104895 17 H 2.167821 3.363462 3.958111 3.510142 2.180656 18 H 2.739092 3.545906 4.741386 4.910884 3.972347 19 H 4.315298 5.406264 6.753992 6.994223 5.906083 20 H 5.126187 5.988329 7.441629 8.059013 7.258280 21 H 4.611979 5.096608 6.468448 7.424181 7.035376 22 H 2.619952 3.036639 4.211019 5.129203 4.920825 23 H 3.338583 2.145073 1.106941 2.176856 3.386744 24 H 3.769312 3.260997 2.173335 1.107272 2.160737 25 H 2.760036 3.096890 3.070576 2.171429 1.108251 26 H 2.147008 2.939263 3.147352 2.855368 2.185534 27 H 3.104411 4.083566 5.297401 5.824678 5.145736 28 H 3.813295 4.010688 5.445845 6.519817 6.274335 29 H 5.171493 5.728277 7.226495 8.024222 7.408624 30 H 4.597671 5.360860 6.764592 7.189004 6.300061 6 7 8 9 10 6 C 0.000000 7 C 2.541049 0.000000 8 C 3.299579 1.340554 0.000000 9 C 4.640815 2.485401 1.498517 0.000000 10 C 5.384823 2.942669 2.569857 1.543622 0.000000 11 C 4.889321 2.482840 2.835011 2.595789 1.535833 12 C 3.505751 1.504833 2.467353 2.893801 2.555389 13 H 3.475656 2.739263 3.546013 4.741626 4.911228 14 H 3.337028 4.315466 5.406288 6.754108 6.994634 15 H 3.043921 5.124650 5.986787 7.439942 8.057562 16 H 2.175842 4.611280 5.094441 6.466232 7.423056 17 H 1.107018 2.620197 3.036999 4.211137 5.129388 18 H 3.354367 2.126358 1.087123 2.202842 3.506154 19 H 4.766026 3.006008 2.115127 1.112784 2.172723 20 H 5.920460 3.663582 3.346776 2.169747 1.105974 21 H 5.680317 3.444525 3.894657 3.502123 2.174743 22 H 3.613617 2.167620 3.363295 3.958135 3.510429 23 H 3.893780 4.597762 5.360772 6.764595 7.189241 24 H 3.460593 5.172784 5.729719 7.227901 8.025656 25 H 2.164078 3.810920 4.007734 5.442976 6.517001 26 H 1.108875 3.105315 4.084288 5.298391 5.826144 27 H 3.639267 2.146942 2.939911 3.148804 2.857597 28 H 5.164529 2.762141 3.099864 3.072652 2.171419 29 H 6.274828 3.768201 3.259976 2.173179 1.107301 30 H 5.406729 3.338571 2.145035 1.106965 2.176737 11 12 13 14 15 11 C 0.000000 12 C 1.535341 0.000000 13 H 3.974377 3.354767 0.000000 14 H 5.907386 4.766216 2.684015 0.000000 15 H 7.257515 5.918549 4.284724 2.263044 0.000000 16 H 7.035495 5.680466 4.952623 4.017451 2.359078 17 H 4.920755 3.613236 4.268724 4.440697 3.992074 18 H 3.873470 3.475737 3.768325 5.554312 5.850724 19 H 3.274478 3.337075 5.554477 7.286606 7.733198 20 H 2.171669 3.046221 5.852175 7.735261 8.715455 21 H 1.104944 2.175609 4.769280 6.494524 7.959152 22 H 2.180426 1.107080 3.052966 4.107969 5.536497 23 H 6.301863 5.406969 2.409450 1.772343 2.815496 24 H 7.410993 6.275721 4.035790 2.924299 1.763068 25 H 6.272454 5.162429 3.983481 3.976268 3.038297 26 H 5.146876 3.640247 3.937019 3.216256 2.952854 27 H 2.185551 1.108878 4.327649 5.351414 6.239765 28 H 1.108246 2.164016 3.444912 5.668891 7.221156 29 H 2.160645 3.460384 5.319829 7.636570 8.821151 30 H 3.387607 3.894151 5.231344 7.434300 8.089574 16 17 18 19 20 16 H 0.000000 17 H 2.510115 0.000000 18 H 4.765911 3.053403 0.000000 19 H 6.492323 4.107923 2.684016 0.000000 20 H 7.959895 5.538162 4.285119 2.263253 0.000000 21 H 7.853698 5.724455 4.953131 4.015526 2.357850 22 H 5.725747 4.003859 4.268473 4.440820 3.994408 23 H 4.279835 4.908350 5.231056 7.434183 8.091058 24 H 2.638638 4.293899 5.321316 7.637756 8.823791 25 H 1.769073 2.483666 3.441475 5.666765 7.220038 26 H 2.509416 1.768529 4.327854 5.352490 6.243387 27 H 5.764461 3.518509 3.937409 3.217526 2.957397 28 H 7.236778 5.365845 3.987148 3.977513 3.037574 29 H 8.269646 6.071746 4.034715 2.924881 1.763058 30 H 7.064232 4.974463 2.409407 1.772350 2.814532 21 22 23 24 25 21 H 0.000000 22 H 2.510645 0.000000 23 H 7.067217 4.974281 0.000000 24 H 8.272196 6.072239 2.276401 0.000000 25 H 7.234831 5.363883 3.616096 2.342849 0.000000 26 H 5.765008 3.519863 4.242768 3.902405 3.089679 27 H 2.508004 1.768544 6.179458 6.781543 5.504469 28 H 1.769066 2.482130 5.849383 7.212967 6.305738 29 H 2.639735 4.292998 7.656028 8.643183 7.208418 30 H 4.280231 4.908345 7.205847 7.657583 5.846016 26 27 28 29 30 26 H 0.000000 27 H 3.592252 0.000000 28 H 5.506515 3.089523 0.000000 29 H 6.781928 3.904268 2.341686 0.000000 30 H 6.180239 4.244271 3.618973 2.276205 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.733436 -0.088713 0.098522 2 6 0 1.355600 -1.027995 -0.627976 3 6 0 2.837649 -1.237972 -0.556424 4 6 0 3.662199 0.008461 -0.169831 5 6 0 2.829582 1.234036 0.234465 6 6 0 1.531842 0.851667 0.960432 7 6 0 -0.733394 0.088328 0.098486 8 6 0 -1.355282 1.028410 -0.627177 9 6 0 -2.837259 1.238594 -0.555622 10 6 0 -3.662123 -0.008130 -0.170849 11 6 0 -2.830453 -1.233876 0.234927 12 6 0 -1.531722 -0.852699 0.959685 13 1 0 0.811384 -1.700107 -1.286694 14 1 0 3.022239 -2.035017 0.197857 15 1 0 4.349115 -0.259554 0.654472 16 1 0 3.434226 1.903994 0.871924 17 1 0 0.950863 1.760820 1.208208 18 1 0 -0.810811 1.701180 -1.285028 19 1 0 -3.021859 2.034811 0.199526 20 1 0 -4.350863 0.259619 0.652028 21 1 0 -3.435635 -1.901999 0.873886 22 1 0 -0.950898 -1.762557 1.205508 23 1 0 3.208772 -1.638277 -1.519409 24 1 0 4.312877 0.288962 -1.020707 25 1 0 2.573441 1.819059 -0.671272 26 1 0 1.759553 0.363168 1.929513 27 1 0 -1.758019 -0.365499 1.929754 28 1 0 -2.575730 -1.820771 -0.669993 29 1 0 -4.310989 -0.288570 -1.023165 30 1 0 -3.208127 1.640085 -1.518240 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2777256 0.4826507 0.4438347 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.4178367666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000002 -0.000427 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.794150634471E-02 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9998 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 0.000025973 -0.000072662 -0.000168455 2 6 -0.000167324 -0.000339114 0.000288223 3 6 -0.000687940 0.000229816 -0.000329175 4 6 0.000548802 -0.000194637 0.000039036 5 6 0.000141005 -0.000045169 -0.000098214 6 6 -0.000919680 0.000458279 -0.000514374 7 6 0.000161438 -0.000029836 0.000095537 8 6 0.000046339 0.000412670 -0.000242513 9 6 -0.000195844 0.000288858 0.000706559 10 6 0.000291314 -0.000308225 -0.000398357 11 6 0.000130122 -0.000120053 -0.000012403 12 6 -0.000349569 0.000293726 0.001073295 13 1 0.000063362 0.000321605 0.000378291 14 1 0.000874624 -0.000015915 0.000074589 15 1 -0.000572033 0.000006688 0.000232254 16 1 -0.000008317 0.000252729 -0.000044889 17 1 0.000228166 -0.000109933 0.000037838 18 1 -0.000434063 -0.000106242 -0.000211776 19 1 0.000235971 -0.000635423 -0.000545192 20 1 -0.000311723 0.000516330 0.000142869 21 1 -0.000156717 -0.000149410 0.000126358 22 1 0.000116455 -0.000099993 -0.000196203 23 1 0.000188273 -0.000162033 -0.000107831 24 1 0.000016672 0.000100535 0.000104225 25 1 0.000059995 -0.000113646 0.000015660 26 1 0.000339689 -0.000138811 0.000140318 27 1 0.000132236 -0.000147563 -0.000355798 28 1 0.000101393 0.000027313 -0.000097625 29 1 -0.000134837 -0.000032910 -0.000051448 30 1 0.000236216 -0.000086977 -0.000080802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073295 RMS 0.000312597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439473 RMS 0.000157439 Search for a local minimum. Step number 23 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -1.38D-04 DEPred=-1.33D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 5.0454D+00 5.1736D-01 Trust test= 1.03D+00 RLast= 1.72D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00061 0.00238 0.01438 0.01854 0.01884 Eigenvalues --- 0.02105 0.02118 0.02137 0.02182 0.02196 Eigenvalues --- 0.02433 0.03779 0.04011 0.04278 0.04290 Eigenvalues --- 0.05059 0.05069 0.05476 0.05729 0.06043 Eigenvalues --- 0.06113 0.06128 0.06437 0.06514 0.06820 Eigenvalues --- 0.06853 0.07102 0.08596 0.08645 0.09231 Eigenvalues --- 0.09293 0.09570 0.09588 0.09654 0.09858 Eigenvalues --- 0.10392 0.10409 0.10519 0.10564 0.12129 Eigenvalues --- 0.12229 0.12908 0.12936 0.15995 0.16075 Eigenvalues --- 0.17419 0.18426 0.19700 0.20229 0.21240 Eigenvalues --- 0.22364 0.25000 0.25348 0.32389 0.33640 Eigenvalues --- 0.35814 0.36790 0.37146 0.37199 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37243 0.37403 Eigenvalues --- 0.37741 0.38531 0.40940 0.41421 0.41794 Eigenvalues --- 0.44290 0.44562 0.45476 0.45595 0.46299 Eigenvalues --- 0.46320 0.46596 0.52156 0.85252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-1.91039137D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05219 -0.05219 Iteration 1 RMS(Cart)= 0.00941248 RMS(Int)= 0.00005404 Iteration 2 RMS(Cart)= 0.00006333 RMS(Int)= 0.00001161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53332 0.00044 -0.00005 -0.00023 -0.00028 2.53304 R2 2.84381 0.00042 -0.00011 0.00035 0.00025 2.84405 R3 2.79202 0.00022 0.00021 0.00259 0.00280 2.79482 R4 2.83187 0.00011 0.00009 -0.00005 0.00004 2.83191 R5 2.05435 -0.00010 -0.00007 -0.00036 -0.00043 2.05392 R6 2.91712 -0.00019 -0.00005 -0.00153 -0.00158 2.91554 R7 2.10286 -0.00016 -0.00003 -0.00066 -0.00069 2.10217 R8 2.09181 0.00021 0.00004 0.00101 0.00104 2.09286 R9 2.90228 0.00014 -0.00014 -0.00039 -0.00053 2.90175 R10 2.08997 0.00024 0.00013 0.00177 0.00190 2.09188 R11 2.09244 -0.00002 0.00005 0.00025 0.00030 2.09274 R12 2.90143 0.00021 -0.00024 -0.00087 -0.00112 2.90031 R13 2.08795 0.00024 0.00004 0.00113 0.00117 2.08912 R14 2.09429 0.00007 0.00011 0.00114 0.00124 2.09554 R15 2.09196 -0.00016 -0.00014 -0.00139 -0.00154 2.09042 R16 2.09547 -0.00013 0.00000 -0.00029 -0.00029 2.09518 R17 2.53328 0.00044 -0.00005 -0.00023 -0.00027 2.53301 R18 2.84372 0.00042 -0.00011 0.00038 0.00028 2.84400 R19 2.83179 0.00011 0.00009 -0.00003 0.00006 2.83184 R20 2.05436 -0.00010 -0.00007 -0.00038 -0.00045 2.05392 R21 2.91702 -0.00019 -0.00005 -0.00151 -0.00156 2.91546 R22 2.10286 -0.00016 -0.00003 -0.00067 -0.00070 2.10216 R23 2.09186 0.00021 0.00004 0.00099 0.00103 2.09289 R24 2.90230 0.00014 -0.00014 -0.00039 -0.00052 2.90178 R25 2.08999 0.00024 0.00013 0.00176 0.00189 2.09188 R26 2.09250 -0.00002 0.00005 0.00024 0.00029 2.09279 R27 2.90137 0.00021 -0.00024 -0.00084 -0.00108 2.90029 R28 2.08804 0.00023 0.00004 0.00112 0.00116 2.08921 R29 2.09428 0.00007 0.00011 0.00112 0.00123 2.09551 R30 2.09208 -0.00017 -0.00014 -0.00142 -0.00156 2.09052 R31 2.09548 -0.00013 0.00000 -0.00030 -0.00030 2.09517 A1 2.09670 -0.00010 -0.00004 0.00345 0.00337 2.10007 A2 2.14683 -0.00013 -0.00006 -0.00271 -0.00276 2.14407 A3 2.03964 0.00023 0.00011 -0.00073 -0.00060 2.03904 A4 2.13092 0.00009 -0.00033 0.00134 0.00097 2.13188 A5 2.12848 0.00032 0.00016 0.00202 0.00220 2.13069 A6 2.02350 -0.00040 0.00016 -0.00331 -0.00313 2.02037 A7 2.01206 0.00002 -0.00008 0.00200 0.00187 2.01393 A8 1.87211 0.00014 0.00023 0.00420 0.00442 1.87653 A9 1.91847 -0.00005 -0.00009 -0.00248 -0.00255 1.91592 A10 1.89651 0.00003 0.00012 0.00158 0.00169 1.89820 A11 1.90793 0.00007 0.00008 -0.00001 0.00008 1.90801 A12 1.84943 -0.00022 -0.00026 -0.00586 -0.00612 1.84331 A13 2.00500 0.00014 -0.00018 0.00281 0.00261 2.00760 A14 1.89942 -0.00007 0.00007 -0.00094 -0.00087 1.89856 A15 1.90285 -0.00002 0.00014 -0.00019 -0.00004 1.90281 A16 1.91123 -0.00010 0.00002 -0.00238 -0.00235 1.90889 A17 1.89517 -0.00008 -0.00003 -0.00165 -0.00167 1.89350 A18 1.84330 0.00013 -0.00002 0.00236 0.00234 1.84564 A19 1.96488 0.00007 -0.00045 0.00336 0.00287 1.96775 A20 1.91672 -0.00004 0.00002 -0.00250 -0.00248 1.91425 A21 1.90859 -0.00008 0.00031 0.00021 0.00053 1.90912 A22 1.91852 0.00001 -0.00006 -0.00254 -0.00258 1.91594 A23 1.89921 -0.00001 0.00026 0.00077 0.00103 1.90023 A24 1.85242 0.00005 -0.00005 0.00058 0.00053 1.85295 A25 1.91054 -0.00005 -0.00055 0.00250 0.00191 1.91245 A26 1.94223 0.00004 0.00010 -0.00155 -0.00144 1.94079 A27 1.91156 -0.00017 0.00010 -0.00338 -0.00326 1.90829 A28 1.92292 0.00004 -0.00013 -0.00250 -0.00262 1.92030 A29 1.92768 -0.00001 0.00037 0.00121 0.00158 1.92927 A30 1.84831 0.00015 0.00014 0.00370 0.00384 1.85215 A31 2.14671 -0.00012 -0.00006 -0.00269 -0.00274 2.14398 A32 2.03951 0.00023 0.00011 -0.00069 -0.00056 2.03895 A33 2.09695 -0.00010 -0.00004 0.00338 0.00330 2.10025 A34 2.13093 0.00009 -0.00033 0.00130 0.00092 2.13185 A35 2.12846 0.00032 0.00016 0.00204 0.00223 2.13069 A36 2.02350 -0.00040 0.00016 -0.00329 -0.00311 2.02040 A37 2.01207 0.00002 -0.00008 0.00197 0.00185 2.01392 A38 1.87216 0.00014 0.00023 0.00419 0.00441 1.87657 A39 1.91844 -0.00005 -0.00009 -0.00246 -0.00254 1.91590 A40 1.89663 0.00002 0.00011 0.00155 0.00166 1.89828 A41 1.90781 0.00007 0.00008 0.00002 0.00012 1.90792 A42 1.84941 -0.00022 -0.00026 -0.00585 -0.00611 1.84330 A43 2.00544 0.00014 -0.00018 0.00273 0.00253 2.00797 A44 1.89938 -0.00007 0.00007 -0.00094 -0.00087 1.89851 A45 1.90268 -0.00002 0.00014 -0.00016 -0.00001 1.90267 A46 1.91119 -0.00010 0.00002 -0.00239 -0.00235 1.90884 A47 1.89500 -0.00008 -0.00002 -0.00159 -0.00161 1.89339 A48 1.84324 0.00013 -0.00002 0.00237 0.00235 1.84559 A49 1.96561 0.00007 -0.00045 0.00325 0.00277 1.96838 A50 1.91642 -0.00004 0.00002 -0.00244 -0.00241 1.91400 A51 1.90856 -0.00008 0.00031 0.00019 0.00050 1.90906 A52 1.91819 0.00001 -0.00005 -0.00246 -0.00250 1.91569 A53 1.89916 -0.00001 0.00026 0.00075 0.00101 1.90017 A54 1.85235 0.00005 -0.00005 0.00059 0.00054 1.85289 A55 1.91119 -0.00006 -0.00055 0.00236 0.00178 1.91297 A56 1.94194 0.00004 0.00010 -0.00150 -0.00139 1.94055 A57 1.91152 -0.00016 0.00010 -0.00336 -0.00325 1.90827 A58 1.92258 0.00004 -0.00012 -0.00239 -0.00250 1.92008 A59 1.92774 -0.00001 0.00036 0.00117 0.00153 1.92927 A60 1.84825 0.00015 0.00014 0.00370 0.00384 1.85209 D1 0.06442 -0.00014 -0.00026 -0.01046 -0.01072 0.05370 D2 -3.10410 -0.00006 -0.00047 -0.00827 -0.00874 -3.11284 D3 -3.08285 -0.00018 0.00002 -0.00869 -0.00868 -3.09154 D4 0.03181 -0.00010 -0.00019 -0.00650 -0.00670 0.02511 D5 0.66574 -0.00008 0.00133 -0.00521 -0.00388 0.66186 D6 2.79542 -0.00004 0.00086 -0.00769 -0.00683 2.78859 D7 -1.45012 0.00007 0.00116 -0.00614 -0.00498 -1.45511 D8 -2.47051 -0.00004 0.00108 -0.00686 -0.00579 -2.47631 D9 -0.34083 0.00000 0.00061 -0.00934 -0.00874 -0.34957 D10 1.69681 0.00011 0.00090 -0.00780 -0.00689 1.68992 D11 -1.73740 0.00001 0.00087 -0.01395 -0.01307 -1.75047 D12 1.39906 -0.00003 0.00113 -0.01237 -0.01124 1.38782 D13 1.39868 -0.00003 0.00114 -0.01222 -0.01108 1.38760 D14 -1.74804 -0.00007 0.00139 -0.01064 -0.00925 -1.75730 D15 -0.47719 0.00021 -0.00043 0.01862 0.01819 -0.45900 D16 1.63738 0.00035 -0.00016 0.02505 0.02488 1.66226 D17 -2.64270 0.00015 -0.00039 0.01915 0.01875 -2.62394 D18 2.68981 0.00012 -0.00023 0.01648 0.01625 2.70606 D19 -1.47881 0.00027 0.00003 0.02291 0.02295 -1.45587 D20 0.52430 0.00006 -0.00019 0.01701 0.01682 0.54112 D21 0.11306 -0.00009 -0.00007 -0.00975 -0.00983 0.10323 D22 2.26261 -0.00018 -0.00011 -0.01161 -0.01173 2.25088 D23 -2.01812 -0.00007 -0.00002 -0.00942 -0.00944 -2.02756 D24 -1.98822 -0.00031 -0.00039 -0.01769 -0.01809 -2.00631 D25 0.16133 -0.00039 -0.00043 -0.01955 -0.01999 0.14134 D26 2.16378 -0.00028 -0.00034 -0.01736 -0.01770 2.14608 D27 2.28409 -0.00010 -0.00019 -0.01158 -0.01178 2.27231 D28 -1.84954 -0.00018 -0.00023 -0.01344 -0.01368 -1.86322 D29 0.15291 -0.00007 -0.00014 -0.01125 -0.01139 0.14152 D30 0.59081 0.00000 0.00120 -0.00390 -0.00272 0.58809 D31 2.73460 0.00003 0.00081 -0.00664 -0.00584 2.72876 D32 -1.52252 0.00002 0.00094 -0.00724 -0.00630 -1.52882 D33 -1.55242 0.00007 0.00121 -0.00283 -0.00162 -1.55404 D34 0.59138 0.00010 0.00083 -0.00557 -0.00474 0.58664 D35 2.61744 0.00009 0.00096 -0.00617 -0.00520 2.61224 D36 2.72614 0.00000 0.00123 -0.00346 -0.00224 2.72390 D37 -1.41325 0.00003 0.00085 -0.00621 -0.00536 -1.41861 D38 0.61282 0.00002 0.00098 -0.00680 -0.00582 0.60699 D39 -0.97330 0.00015 -0.00177 0.01302 0.01125 -0.96205 D40 -3.11453 0.00011 -0.00145 0.01495 0.01350 -3.10102 D41 1.13278 -0.00010 -0.00176 0.01120 0.00944 1.14221 D42 -3.11610 0.00015 -0.00143 0.01574 0.01431 -3.10178 D43 1.02587 0.00011 -0.00111 0.01767 0.01657 1.04244 D44 -1.01001 -0.00010 -0.00142 0.01392 0.01250 -0.99751 D45 1.14537 0.00009 -0.00149 0.01601 0.01452 1.15989 D46 -0.99585 0.00005 -0.00116 0.01794 0.01678 -0.97908 D47 -3.03174 -0.00016 -0.00148 0.01419 0.01271 -3.01903 D48 -3.08268 -0.00018 0.00001 -0.00876 -0.00875 -3.09143 D49 0.03178 -0.00010 -0.00019 -0.00648 -0.00668 0.02510 D50 0.06421 -0.00014 -0.00025 -0.01038 -0.01063 0.05357 D51 -3.10452 -0.00006 -0.00046 -0.00810 -0.00856 -3.11308 D52 -2.47174 -0.00003 0.00109 -0.00648 -0.00541 -2.47715 D53 -0.34224 0.00001 0.00063 -0.00888 -0.00826 -0.35051 D54 1.69513 0.00012 0.00092 -0.00729 -0.00637 1.68875 D55 0.66487 -0.00007 0.00133 -0.00497 -0.00364 0.66123 D56 2.79437 -0.00003 0.00087 -0.00737 -0.00650 2.78787 D57 -1.45144 0.00008 0.00117 -0.00578 -0.00461 -1.45605 D58 -0.47756 0.00020 -0.00043 0.01835 0.01791 -0.45965 D59 1.63720 0.00035 -0.00017 0.02471 0.02454 1.66174 D60 -2.64288 0.00014 -0.00040 0.01883 0.01842 -2.62446 D61 2.68964 0.00012 -0.00024 0.01613 0.01588 2.70552 D62 -1.47879 0.00026 0.00002 0.02249 0.02251 -1.45627 D63 0.52431 0.00006 -0.00021 0.01661 0.01640 0.54071 D64 0.11520 -0.00009 -0.00006 -0.00966 -0.00973 0.10547 D65 2.26499 -0.00018 -0.00011 -0.01158 -0.01170 2.25329 D66 -2.01593 -0.00007 -0.00001 -0.00937 -0.00939 -2.02532 D67 -1.98624 -0.00030 -0.00038 -0.01755 -0.01794 -2.00417 D68 0.16355 -0.00039 -0.00043 -0.01948 -0.01991 0.14364 D69 2.16582 -0.00028 -0.00034 -0.01726 -0.01759 2.14822 D70 2.28610 -0.00009 -0.00018 -0.01145 -0.01164 2.27446 D71 -1.84730 -0.00018 -0.00023 -0.01338 -0.01361 -1.86091 D72 0.15497 -0.00007 -0.00013 -0.01116 -0.01130 0.14367 D73 0.58756 0.00000 0.00119 -0.00368 -0.00250 0.58507 D74 2.73122 0.00003 0.00082 -0.00635 -0.00554 2.72567 D75 -1.52617 0.00002 0.00095 -0.00692 -0.00598 -1.53214 D76 -1.55590 0.00007 0.00121 -0.00254 -0.00133 -1.55723 D77 0.58776 0.00010 0.00084 -0.00522 -0.00438 0.58338 D78 2.61356 0.00009 0.00097 -0.00578 -0.00481 2.60874 D79 2.72284 0.00001 0.00123 -0.00321 -0.00199 2.72086 D80 -1.41669 0.00004 0.00086 -0.00588 -0.00503 -1.42172 D81 0.60911 0.00003 0.00099 -0.00645 -0.00546 0.60365 D82 -0.97063 0.00014 -0.00178 0.01261 0.01084 -0.95979 D83 -3.11169 0.00010 -0.00146 0.01449 0.01304 -3.09865 D84 1.13585 -0.00011 -0.00177 0.01071 0.00893 1.14478 D85 -3.11329 0.00014 -0.00144 0.01528 0.01384 -3.09945 D86 1.02883 0.00010 -0.00112 0.01716 0.01604 1.04487 D87 -1.00681 -0.00011 -0.00143 0.01337 0.01193 -0.99488 D88 1.14846 0.00008 -0.00150 0.01550 0.01401 1.16246 D89 -0.99261 0.00004 -0.00118 0.01738 0.01621 -0.97640 D90 -3.02825 -0.00017 -0.00149 0.01360 0.01210 -3.01615 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.043196 0.001800 NO RMS Displacement 0.009409 0.001200 NO Predicted change in Energy=-6.569246D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.952240 0.266472 0.144552 2 6 0 -0.774091 0.285788 0.783563 3 6 0 -0.007540 1.554363 1.004602 4 6 0 -0.271838 2.674558 -0.022851 5 6 0 -1.385708 2.376373 -1.036879 6 6 0 -2.519917 1.531336 -0.441035 7 6 0 -2.751008 -0.966190 -0.028155 8 6 0 -2.762159 -1.671420 -1.167992 9 6 0 -3.625599 -2.882970 -1.347596 10 6 0 -3.990728 -3.633308 -0.049947 11 6 0 -3.537348 -2.947614 1.247051 12 6 0 -3.569269 -1.416119 1.152091 13 1 0 -0.325287 -0.614930 1.194174 14 1 0 -0.267691 1.930408 2.018696 15 1 0 -0.511216 3.608217 0.521546 16 1 0 -1.793686 3.325080 -1.431432 17 1 0 -3.274887 1.308622 -1.218278 18 1 0 -2.162288 -1.387088 -2.028592 19 1 0 -4.563741 -2.554533 -1.847081 20 1 0 -5.087068 -3.783774 -0.021804 21 1 0 -4.172803 -3.283353 2.087134 22 1 0 -3.193382 -0.970594 2.092312 23 1 0 1.077638 1.335570 1.037135 24 1 0 0.663035 2.882179 -0.579006 25 1 0 -0.957061 1.839033 -1.907056 26 1 0 -3.051174 2.096506 0.351186 27 1 0 -4.611105 -1.055242 1.035467 28 1 0 -2.505243 -3.270323 1.492554 29 1 0 -3.548873 -4.648245 -0.083494 30 1 0 -3.142346 -3.586109 -2.053738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340427 0.000000 3 C 2.486003 1.498580 0.000000 4 C 2.941199 2.570755 1.542838 0.000000 5 C 2.483630 2.838773 2.596670 1.535537 0.000000 6 C 1.505008 2.469603 2.898695 2.556500 1.534779 7 C 1.478957 2.476800 3.866057 4.404697 3.748906 8 C 2.476724 3.404650 4.765896 5.138148 4.277432 9 C 3.865956 4.765917 6.189759 6.624861 5.724888 10 C 4.404718 5.138171 6.624937 7.322571 6.623928 11 C 3.749455 4.278469 5.725917 6.624577 6.179864 12 C 2.541856 3.293224 4.640198 5.383975 4.893110 13 H 2.127334 1.086885 2.200621 3.507811 3.879431 14 H 3.019736 2.118200 1.112419 2.172945 3.284111 15 H 3.658680 3.343096 2.169182 1.106974 2.170454 16 H 3.444409 3.896547 3.501431 2.173315 1.105515 17 H 2.166282 3.362668 3.959437 3.509007 2.177612 18 H 2.738783 3.554409 4.742925 4.908540 3.968653 19 H 4.329504 5.417487 6.765656 7.006543 5.922006 20 H 5.124384 5.984290 7.439814 8.055836 7.257951 21 H 4.615818 5.097971 6.474936 7.427400 7.039876 22 H 2.620026 3.023953 4.208101 5.128008 4.925618 23 H 3.334642 2.143651 1.107492 2.176590 3.384211 24 H 3.768969 3.265451 2.172689 1.107430 2.159360 25 H 2.769915 3.112151 3.075773 2.172064 1.108910 26 H 2.144617 2.941217 3.159839 2.863347 2.186052 27 H 3.100036 4.072407 5.291862 5.818993 5.145268 28 H 3.825158 4.018144 5.454742 6.528871 6.287810 29 H 5.172589 5.726769 7.224773 8.022847 7.411712 30 H 4.592517 5.352616 6.753141 7.180548 6.298489 6 7 8 9 10 6 C 0.000000 7 C 2.541950 0.000000 8 C 3.293143 1.340411 0.000000 9 C 4.640095 2.485936 1.498546 0.000000 10 C 5.384216 2.941241 2.570683 1.542796 0.000000 11 C 4.893443 2.484053 2.839370 2.596952 1.535556 12 C 3.510938 1.504981 2.469694 2.898838 2.557039 13 H 3.478040 2.738904 3.554482 4.743064 4.908553 14 H 3.358877 4.329751 5.417611 6.765802 7.006798 15 H 3.045469 5.122895 5.982964 7.438319 8.054396 16 H 2.173895 4.615263 5.096308 6.473239 7.426619 17 H 1.106204 2.620231 3.024246 4.208226 5.128362 18 H 3.341472 2.127321 1.086887 2.200614 3.507668 19 H 4.780011 3.019491 2.118195 1.112415 2.172968 20 H 5.917467 3.660054 3.343799 2.169116 1.106976 21 H 5.683740 3.444589 3.896677 3.501016 2.173186 22 H 3.623680 2.166125 3.362543 3.959415 3.509285 23 H 3.894318 4.592545 5.352440 6.753033 7.180517 24 H 3.460490 5.173884 5.728361 7.226345 8.024274 25 H 2.164813 3.823322 4.015952 5.452651 6.526753 26 H 1.108723 3.100663 4.072922 5.292543 5.820176 27 H 3.639164 2.144571 2.941685 3.160823 2.865208 28 H 5.176380 2.771639 3.114643 3.077612 2.172034 29 H 6.274855 3.767914 3.264436 2.172564 1.107455 30 H 5.401525 3.334682 2.143624 1.107508 2.176502 11 12 13 14 15 11 C 0.000000 12 C 1.534767 0.000000 13 H 3.970081 3.341720 0.000000 14 H 5.922938 4.780237 2.676173 0.000000 15 H 7.256911 5.915508 4.280417 2.261815 0.000000 16 H 7.039980 5.683860 4.957185 4.022083 2.353512 17 H 4.925675 3.623469 4.268503 4.461821 3.994122 18 H 3.880189 3.478101 3.789065 5.565592 5.846565 19 H 3.283542 3.358570 5.565589 7.315393 7.746796 20 H 2.170435 3.047545 5.847626 7.748672 8.710637 21 H 1.105560 2.173734 4.766680 6.514437 7.959399 22 H 2.177473 1.106255 3.026404 4.120789 5.534152 23 H 6.299827 5.401736 2.407760 1.768391 2.820499 24 H 7.413783 6.275704 4.043602 2.918934 1.765563 25 H 6.286355 5.174749 4.004835 3.986868 3.037582 26 H 5.146075 3.639837 3.936112 3.248993 2.960689 27 H 2.186045 1.108718 4.311299 5.361538 6.230655 28 H 1.108897 2.164748 3.448529 5.686041 7.227262 29 H 2.159312 3.460306 5.318982 7.646177 8.818311 30 H 3.385102 3.894671 5.226151 7.435074 8.081662 16 17 18 19 20 16 H 0.000000 17 H 2.511075 0.000000 18 H 4.764137 3.026770 0.000000 19 H 6.512744 4.120741 2.676351 0.000000 20 H 7.960480 5.536068 4.280846 2.261977 0.000000 21 H 7.855692 5.728720 4.957539 4.020206 2.352429 22 H 5.729637 4.020134 4.268311 4.461566 3.996188 23 H 4.277438 4.902253 5.225769 7.434834 8.082861 24 H 2.637853 4.288587 5.320750 7.647551 8.820946 25 H 1.770451 2.475493 3.446041 5.684643 7.226832 26 H 2.503677 1.770318 4.311484 5.362127 6.233914 27 H 5.762870 3.528838 3.936406 3.249493 2.964667 28 H 7.249507 5.376588 4.007825 3.987848 3.036895 29 H 8.274753 6.070178 4.042421 2.919559 1.765548 30 H 7.068995 4.967288 2.407663 1.768395 2.819534 21 22 23 24 25 21 H 0.000000 22 H 2.511602 0.000000 23 H 7.071356 4.967233 0.000000 24 H 8.276921 6.070564 2.275040 0.000000 25 H 7.247992 5.374950 3.614103 2.340210 0.000000 26 H 5.763198 3.529709 4.254014 3.908693 3.090511 27 H 2.502517 1.770318 6.170720 6.776899 5.512469 28 H 1.770438 2.474267 5.853092 7.223754 6.329276 29 H 2.638910 4.287846 7.646336 8.642510 7.219947 30 H 4.277889 4.902373 7.182248 7.648170 5.850568 26 27 28 29 30 26 H 0.000000 27 H 3.582617 0.000000 28 H 5.513947 3.090334 0.000000 29 H 6.777043 3.910254 2.339180 0.000000 30 H 6.171231 4.255083 3.616879 2.274920 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.734240 -0.088094 0.100818 2 6 0 1.353245 -1.032732 -0.621148 3 6 0 2.836487 -1.238043 -0.561288 4 6 0 3.661320 0.006074 -0.171195 5 6 0 2.832925 1.233120 0.236227 6 6 0 1.531682 0.857469 0.958168 7 6 0 -0.734208 0.087901 0.100836 8 6 0 -1.353051 1.033086 -0.620522 9 6 0 -2.836240 1.238503 -0.560566 10 6 0 -3.661241 -0.005995 -0.172214 11 6 0 -2.833543 -1.233023 0.236749 12 6 0 -1.531551 -0.858133 0.957709 13 1 0 0.808004 -1.713269 -1.269917 14 1 0 3.033279 -2.044381 0.179366 15 1 0 4.346376 -0.265219 0.654934 16 1 0 3.440330 1.895171 0.880364 17 1 0 0.951992 1.769797 1.193340 18 1 0 -0.807681 1.714059 -1.268728 19 1 0 -3.033046 2.043978 0.181016 20 1 0 -4.348110 0.264980 0.652516 21 1 0 -3.441378 -1.893495 0.882177 22 1 0 -0.951910 -1.770913 1.191484 23 1 0 3.200038 -1.629263 -1.531503 24 1 0 4.312557 0.288475 -1.021219 25 1 0 2.583670 1.825483 -0.667465 26 1 0 1.752321 0.373623 1.931039 27 1 0 -1.751158 -0.375227 1.931276 28 1 0 -2.585348 -1.827048 -0.666129 29 1 0 -4.310674 -0.288473 -1.023624 30 1 0 -3.199641 1.630920 -1.530372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2737261 0.4826898 0.4435710 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.3455835732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 -0.000002 0.000212 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.803868097074E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9998 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 -0.000487582 -0.000927949 -0.000113353 2 6 -0.000176443 0.000361330 0.000224077 3 6 -0.000057925 -0.000047768 -0.000052472 4 6 0.000308802 0.000283729 0.000205145 5 6 0.000162211 0.000259490 -0.000493125 6 6 -0.000192754 -0.000132849 -0.000170837 7 6 0.000632379 0.000845936 0.000063372 8 6 -0.000457462 0.000010892 0.000045745 9 6 0.000053384 0.000051597 0.000052492 10 6 -0.000241821 -0.000328210 -0.000231126 11 6 0.000124401 -0.000429522 0.000375241 12 6 0.000135268 0.000167361 0.000200411 13 1 -0.000026673 0.000055851 0.000218296 14 1 0.000383860 -0.000068235 0.000066014 15 1 -0.000301492 -0.000285016 0.000006212 16 1 0.000118653 0.000083256 -0.000199884 17 1 -0.000327713 -0.000110489 -0.000091284 18 1 -0.000169693 0.000059030 -0.000130682 19 1 0.000129682 -0.000232144 -0.000283345 20 1 0.000120232 0.000392120 0.000066530 21 1 0.000097681 -0.000201649 0.000113580 22 1 0.000022730 0.000279771 0.000213783 23 1 0.000183872 -0.000173487 -0.000337183 24 1 0.000010179 0.000227949 0.000277762 25 1 -0.000094121 -0.000006822 0.000374651 26 1 0.000219589 0.000051486 0.000021058 27 1 0.000012879 -0.000194147 -0.000133518 28 1 -0.000225442 0.000202881 -0.000243617 29 1 -0.000329790 -0.000038661 -0.000136466 30 1 0.000373109 -0.000155731 0.000092521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927949 RMS 0.000260377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515469 RMS 0.000146219 Search for a local minimum. Step number 24 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 DE= -9.72D-05 DEPred=-6.57D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.0454D+00 3.5374D-01 Trust test= 1.48D+00 RLast= 1.18D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00061 0.00272 0.00455 0.01884 0.01888 Eigenvalues --- 0.02118 0.02133 0.02136 0.02183 0.02193 Eigenvalues --- 0.02425 0.03766 0.04005 0.04282 0.04319 Eigenvalues --- 0.05046 0.05057 0.05510 0.05721 0.06066 Eigenvalues --- 0.06127 0.06286 0.06431 0.06792 0.06807 Eigenvalues --- 0.07088 0.07102 0.08648 0.08666 0.09252 Eigenvalues --- 0.09309 0.09586 0.09665 0.09669 0.09883 Eigenvalues --- 0.10440 0.10466 0.10574 0.10645 0.12243 Eigenvalues --- 0.12576 0.12949 0.13023 0.15995 0.15998 Eigenvalues --- 0.18116 0.19138 0.19739 0.20297 0.21250 Eigenvalues --- 0.22379 0.25000 0.25331 0.32464 0.33640 Eigenvalues --- 0.36053 0.37124 0.37171 0.37200 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37243 0.37708 Eigenvalues --- 0.38250 0.39682 0.40986 0.41451 0.42714 Eigenvalues --- 0.44365 0.44606 0.45598 0.46207 0.46300 Eigenvalues --- 0.46580 0.46598 0.54766 0.85079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-1.73437244D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89417 -0.67669 -0.21748 Iteration 1 RMS(Cart)= 0.01258225 RMS(Int)= 0.00010989 Iteration 2 RMS(Cart)= 0.00012879 RMS(Int)= 0.00002844 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53304 0.00026 -0.00044 0.00077 0.00033 2.53337 R2 2.84405 0.00028 -0.00024 0.00132 0.00109 2.84515 R3 2.79482 -0.00052 0.00338 -0.00100 0.00238 2.79720 R4 2.83191 0.00000 0.00042 0.00005 0.00045 2.83235 R5 2.05392 0.00003 -0.00068 0.00028 -0.00040 2.05352 R6 2.91554 0.00000 -0.00163 -0.00025 -0.00190 2.91364 R7 2.10217 -0.00005 -0.00075 -0.00018 -0.00093 2.10124 R8 2.09286 0.00020 0.00109 0.00058 0.00166 2.09452 R9 2.90175 0.00037 -0.00107 0.00062 -0.00045 2.90130 R10 2.09188 -0.00017 0.00226 0.00000 0.00226 2.09414 R11 2.09274 -0.00009 0.00047 -0.00060 -0.00013 2.09261 R12 2.90031 0.00051 -0.00201 0.00075 -0.00126 2.89905 R13 2.08912 0.00010 0.00123 0.00009 0.00132 2.09044 R14 2.09554 -0.00033 0.00157 -0.00047 0.00109 2.09663 R15 2.09042 0.00031 -0.00197 -0.00013 -0.00209 2.08833 R16 2.09518 -0.00006 -0.00026 -0.00057 -0.00082 2.09436 R17 2.53301 0.00027 -0.00044 0.00078 0.00035 2.53336 R18 2.84400 0.00028 -0.00020 0.00132 0.00114 2.84514 R19 2.83184 0.00000 0.00043 0.00006 0.00048 2.83233 R20 2.05392 0.00003 -0.00069 0.00027 -0.00042 2.05349 R21 2.91546 0.00000 -0.00161 -0.00023 -0.00185 2.91361 R22 2.10216 -0.00005 -0.00075 -0.00017 -0.00093 2.10123 R23 2.09289 0.00020 0.00107 0.00056 0.00163 2.09452 R24 2.90178 0.00037 -0.00106 0.00062 -0.00043 2.90135 R25 2.09188 -0.00017 0.00225 0.00000 0.00225 2.09413 R26 2.09279 -0.00009 0.00046 -0.00061 -0.00015 2.09263 R27 2.90029 0.00051 -0.00196 0.00074 -0.00121 2.89908 R28 2.08921 0.00009 0.00122 0.00007 0.00129 2.09050 R29 2.09551 -0.00032 0.00155 -0.00046 0.00108 2.09660 R30 2.09052 0.00030 -0.00199 -0.00016 -0.00215 2.08837 R31 2.09517 -0.00006 -0.00028 -0.00056 -0.00084 2.09433 A1 2.10007 -0.00021 0.00283 -0.00136 0.00140 2.10147 A2 2.14407 0.00001 -0.00274 -0.00021 -0.00291 2.14116 A3 2.03904 0.00020 -0.00008 0.00156 0.00152 2.04056 A4 2.13188 0.00027 -0.00052 0.00258 0.00196 2.13385 A5 2.13069 -0.00005 0.00265 0.00089 0.00359 2.13427 A6 2.02037 -0.00022 -0.00211 -0.00343 -0.00550 2.01487 A7 2.01393 0.00007 0.00132 0.00053 0.00171 2.01564 A8 1.87653 -0.00009 0.00489 0.00093 0.00582 1.88236 A9 1.91592 0.00003 -0.00267 -0.00006 -0.00268 1.91323 A10 1.89820 0.00005 0.00200 0.00090 0.00289 1.90109 A11 1.90801 -0.00006 0.00040 0.00009 0.00053 1.90854 A12 1.84331 0.00000 -0.00655 -0.00267 -0.00922 1.83409 A13 2.00760 -0.00002 0.00160 -0.00113 0.00036 2.00796 A14 1.89856 0.00001 -0.00048 0.00000 -0.00046 1.89810 A15 1.90281 -0.00006 0.00054 -0.00017 0.00041 1.90322 A16 1.90889 0.00001 -0.00201 -0.00076 -0.00273 1.90616 A17 1.89350 0.00005 -0.00160 0.00008 -0.00149 1.89200 A18 1.84564 0.00001 0.00203 0.00229 0.00430 1.84995 A19 1.96775 0.00000 0.00067 -0.00187 -0.00127 1.96649 A20 1.91425 0.00000 -0.00215 0.00003 -0.00210 1.91215 A21 1.90912 -0.00005 0.00179 -0.00023 0.00157 1.91068 A22 1.91594 0.00009 -0.00255 0.00098 -0.00156 1.91438 A23 1.90023 -0.00003 0.00200 -0.00037 0.00164 1.90188 A24 1.85295 0.00000 0.00028 0.00167 0.00194 1.85489 A25 1.91245 0.00006 -0.00057 -0.00149 -0.00211 1.91034 A26 1.94079 -0.00006 -0.00087 0.00018 -0.00068 1.94010 A27 1.90829 -0.00001 -0.00249 -0.00144 -0.00392 1.90438 A28 1.92030 0.00018 -0.00287 0.00205 -0.00081 1.91949 A29 1.92927 -0.00020 0.00293 -0.00220 0.00073 1.93000 A30 1.85215 0.00003 0.00403 0.00297 0.00700 1.85915 A31 2.14398 0.00001 -0.00272 -0.00016 -0.00285 2.14113 A32 2.03895 0.00020 -0.00004 0.00161 0.00160 2.04056 A33 2.10025 -0.00021 0.00277 -0.00146 0.00124 2.10149 A34 2.13185 0.00027 -0.00056 0.00251 0.00186 2.13371 A35 2.13069 -0.00004 0.00267 0.00092 0.00364 2.13432 A36 2.02040 -0.00022 -0.00209 -0.00340 -0.00544 2.01496 A37 2.01392 0.00006 0.00131 0.00049 0.00166 2.01558 A38 1.87657 -0.00008 0.00488 0.00093 0.00581 1.88238 A39 1.91590 0.00003 -0.00266 -0.00003 -0.00264 1.91327 A40 1.89828 0.00005 0.00196 0.00088 0.00283 1.90112 A41 1.90792 -0.00006 0.00044 0.00012 0.00060 1.90852 A42 1.84330 0.00000 -0.00654 -0.00266 -0.00920 1.83410 A43 2.00797 -0.00002 0.00153 -0.00121 0.00022 2.00818 A44 1.89851 0.00001 -0.00049 -0.00001 -0.00047 1.89804 A45 1.90267 -0.00005 0.00057 -0.00013 0.00048 1.90315 A46 1.90884 0.00001 -0.00202 -0.00074 -0.00273 1.90611 A47 1.89339 0.00005 -0.00154 0.00010 -0.00141 1.89197 A48 1.84559 0.00001 0.00204 0.00230 0.00432 1.84991 A49 1.96838 -0.00001 0.00059 -0.00201 -0.00149 1.96689 A50 1.91400 0.00000 -0.00208 0.00009 -0.00198 1.91202 A51 1.90906 -0.00005 0.00174 -0.00020 0.00155 1.91062 A52 1.91569 0.00008 -0.00246 0.00102 -0.00142 1.91426 A53 1.90017 -0.00003 0.00198 -0.00037 0.00163 1.90180 A54 1.85289 0.00000 0.00028 0.00168 0.00196 1.85485 A55 1.91297 0.00006 -0.00068 -0.00165 -0.00239 1.91058 A56 1.94055 -0.00006 -0.00082 0.00024 -0.00057 1.93998 A57 1.90827 -0.00001 -0.00248 -0.00141 -0.00388 1.90439 A58 1.92008 0.00018 -0.00275 0.00210 -0.00064 1.91944 A59 1.92927 -0.00020 0.00288 -0.00220 0.00068 1.92995 A60 1.85209 0.00003 0.00402 0.00299 0.00701 1.85910 D1 0.05370 0.00000 -0.01065 -0.00342 -0.01408 0.03962 D2 -3.11284 0.00003 -0.00976 -0.00147 -0.01123 -3.12407 D3 -3.09154 -0.00005 -0.00769 -0.00620 -0.01390 -3.10544 D4 0.02511 -0.00002 -0.00680 -0.00425 -0.01105 0.01406 D5 0.66186 -0.00016 0.00208 0.00102 0.00309 0.66494 D6 2.78859 0.00007 -0.00252 0.00271 0.00019 2.78878 D7 -1.45511 0.00006 0.00038 0.00557 0.00595 -1.44916 D8 -2.47631 -0.00012 -0.00070 0.00364 0.00293 -2.47338 D9 -0.34957 0.00011 -0.00529 0.00533 0.00003 -0.34954 D10 1.68992 0.00010 -0.00240 0.00819 0.00579 1.69571 D11 -1.75047 0.00002 -0.00804 -0.00436 -0.01240 -1.76287 D12 1.38782 -0.00002 -0.00535 -0.00710 -0.01245 1.37537 D13 1.38760 -0.00003 -0.00517 -0.00705 -0.01222 1.37538 D14 -1.75730 -0.00007 -0.00247 -0.00980 -0.01227 -1.76957 D15 -0.45900 0.00015 0.01449 0.01128 0.02576 -0.43324 D16 1.66226 0.00019 0.02157 0.01349 0.03506 1.69732 D17 -2.62394 0.00015 0.01513 0.01081 0.02595 -2.59800 D18 2.70606 0.00012 0.01359 0.00940 0.02298 2.72904 D19 -1.45587 0.00016 0.02066 0.01161 0.03228 -1.42359 D20 0.54112 0.00012 0.01423 0.00893 0.02316 0.56428 D21 0.10323 -0.00021 -0.00908 -0.01676 -0.02585 0.07738 D22 2.25088 -0.00021 -0.01095 -0.01856 -0.02953 2.22135 D23 -2.02756 -0.00022 -0.00852 -0.01594 -0.02446 -2.05202 D24 -2.00631 -0.00018 -0.01780 -0.01901 -0.03681 -2.04312 D25 0.14134 -0.00018 -0.01968 -0.02081 -0.04049 0.10085 D26 2.14608 -0.00019 -0.01724 -0.01819 -0.03542 2.11066 D27 2.27231 -0.00018 -0.01133 -0.01638 -0.02772 2.24459 D28 -1.86322 -0.00017 -0.01320 -0.01818 -0.03140 -1.89462 D29 0.14152 -0.00018 -0.01077 -0.01556 -0.02633 0.11519 D30 0.58809 0.00003 0.00255 0.01503 0.01756 0.60565 D31 2.72876 0.00014 -0.00184 0.01501 0.01317 2.74193 D32 -1.52882 0.00011 -0.00170 0.01691 0.01521 -1.51361 D33 -1.55404 0.00002 0.00360 0.01644 0.02004 -1.53400 D34 0.58664 0.00013 -0.00079 0.01642 0.01564 0.60228 D35 2.61224 0.00011 -0.00065 0.01832 0.01768 2.62993 D36 2.72390 -0.00002 0.00313 0.01408 0.01720 2.74109 D37 -1.41861 0.00009 -0.00126 0.01407 0.01280 -1.40581 D38 0.60699 0.00006 -0.00112 0.01596 0.01484 0.62184 D39 -0.96205 0.00011 0.00267 -0.00728 -0.00458 -0.96663 D40 -3.10102 0.00003 0.00604 -0.00786 -0.00181 -3.10283 D41 1.14221 0.00000 0.00109 -0.01143 -0.01033 1.13188 D42 -3.10178 0.00005 0.00684 -0.00673 0.00012 -3.10166 D43 1.04244 -0.00003 0.01021 -0.00732 0.00289 1.04533 D44 -0.99751 -0.00006 0.00525 -0.01088 -0.00563 -1.00315 D45 1.15989 0.00002 0.00678 -0.00906 -0.00227 1.15762 D46 -0.97908 -0.00006 0.01015 -0.00965 0.00050 -0.97858 D47 -3.01903 -0.00009 0.00520 -0.01321 -0.00803 -3.02706 D48 -3.09143 -0.00004 -0.00778 -0.00618 -0.01398 -3.10541 D49 0.02510 -0.00002 -0.00678 -0.00423 -0.01101 0.01409 D50 0.05357 0.00000 -0.01056 -0.00335 -0.01392 0.03965 D51 -3.11308 0.00003 -0.00955 -0.00140 -0.01096 -3.12404 D52 -2.47715 -0.00011 -0.00030 0.00412 0.00380 -2.47335 D53 -0.35051 0.00011 -0.00478 0.00581 0.00102 -0.34949 D54 1.68875 0.00011 -0.00186 0.00875 0.00688 1.69564 D55 0.66123 -0.00015 0.00230 0.00145 0.00374 0.66497 D56 2.78787 0.00007 -0.00218 0.00314 0.00096 2.78883 D57 -1.45605 0.00007 0.00074 0.00608 0.00682 -1.44923 D58 -0.45965 0.00014 0.01420 0.01085 0.02505 -0.43460 D59 1.66174 0.00018 0.02122 0.01301 0.03423 1.69596 D60 -2.62446 0.00015 0.01479 0.01035 0.02515 -2.59932 D61 2.70552 0.00011 0.01319 0.00897 0.02216 2.72768 D62 -1.45627 0.00015 0.02020 0.01113 0.03133 -1.42494 D63 0.54071 0.00012 0.01378 0.00847 0.02225 0.56297 D64 0.10547 -0.00021 -0.00896 -0.01654 -0.02551 0.07997 D65 2.25329 -0.00021 -0.01091 -0.01838 -0.02930 2.22399 D66 -2.02532 -0.00022 -0.00846 -0.01573 -0.02418 -2.04950 D67 -2.00417 -0.00018 -0.01763 -0.01874 -0.03637 -2.04055 D68 0.14364 -0.00018 -0.01958 -0.02058 -0.04017 0.10348 D69 2.14822 -0.00019 -0.01713 -0.01793 -0.03505 2.11318 D70 2.27446 -0.00017 -0.01117 -0.01612 -0.02730 2.24716 D71 -1.86091 -0.00017 -0.01312 -0.01796 -0.03109 -1.89200 D72 0.14367 -0.00018 -0.01066 -0.01531 -0.02597 0.11770 D73 0.58507 0.00003 0.00274 0.01529 0.01801 0.60308 D74 2.72567 0.00014 -0.00155 0.01528 0.01372 2.73939 D75 -1.53214 0.00011 -0.00140 0.01723 0.01583 -1.51631 D76 -1.55723 0.00003 0.00386 0.01675 0.02060 -1.53663 D77 0.58338 0.00013 -0.00043 0.01674 0.01631 0.59969 D78 2.60874 0.00011 -0.00028 0.01869 0.01843 2.62717 D79 2.72086 -0.00002 0.00336 0.01436 0.01770 2.73856 D80 -1.42172 0.00009 -0.00093 0.01435 0.01341 -1.40831 D81 0.60365 0.00006 -0.00078 0.01631 0.01552 0.61917 D82 -0.95979 0.00010 0.00229 -0.00788 -0.00556 -0.96535 D83 -3.09865 0.00002 0.00560 -0.00847 -0.00287 -3.10152 D84 1.14478 0.00000 0.00061 -0.01209 -0.01148 1.13331 D85 -3.09945 0.00004 0.00638 -0.00734 -0.00095 -3.10040 D86 1.04487 -0.00004 0.00968 -0.00794 0.00175 1.04662 D87 -0.99488 -0.00006 0.00469 -0.01155 -0.00687 -1.00175 D88 1.16246 0.00001 0.00628 -0.00972 -0.00342 1.15904 D89 -0.97640 -0.00007 0.00958 -0.01031 -0.00073 -0.97713 D90 -3.01615 -0.00009 0.00460 -0.01393 -0.00934 -3.02549 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.062741 0.001800 NO RMS Displacement 0.012585 0.001200 NO Predicted change in Energy=-9.386542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.959493 0.271488 0.147320 2 6 0 -0.784746 0.288663 0.792989 3 6 0 -0.004782 1.551468 1.001396 4 6 0 -0.274436 2.674128 -0.020452 5 6 0 -1.381757 2.372598 -1.040289 6 6 0 -2.521852 1.536151 -0.445275 7 6 0 -2.758879 -0.962359 -0.024856 8 6 0 -2.773048 -1.661945 -1.168347 9 6 0 -3.621062 -2.884728 -1.347452 10 6 0 -3.992341 -3.630403 -0.050027 11 6 0 -3.530737 -2.949417 1.246279 12 6 0 -3.571655 -1.418402 1.157600 13 1 0 -0.343014 -0.608472 1.218290 14 1 0 -0.234490 1.929550 2.021529 15 1 0 -0.527577 3.602650 0.528922 16 1 0 -1.785381 3.321755 -1.440162 17 1 0 -3.272356 1.312025 -1.224858 18 1 0 -2.186074 -1.369750 -2.034903 19 1 0 -4.555057 -2.578656 -1.867403 20 1 0 -5.091758 -3.765932 -0.019231 21 1 0 -4.161386 -3.290771 2.088619 22 1 0 -3.192781 -0.975589 2.096567 23 1 0 1.079292 1.321145 1.016440 24 1 0 0.660096 2.891788 -0.573191 25 1 0 -0.949568 1.829331 -1.905760 26 1 0 -3.049797 2.104355 0.346380 27 1 0 -4.614694 -1.062762 1.039874 28 1 0 -2.495224 -3.269303 1.483581 29 1 0 -3.560126 -4.649424 -0.082654 30 1 0 -3.119944 -3.586489 -2.043801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340602 0.000000 3 C 2.487708 1.498818 0.000000 4 C 2.939429 2.571488 1.541834 0.000000 5 C 2.481705 2.839035 2.595918 1.535301 0.000000 6 C 1.505586 2.471247 2.903228 2.554671 1.534113 7 C 1.480217 2.476112 3.867502 4.404148 3.748267 8 C 2.476088 3.406619 4.764147 5.134418 4.269616 9 C 3.867410 4.764094 6.186632 6.622819 5.722615 10 C 4.404109 5.134046 6.622531 7.319209 6.620559 11 C 3.748433 4.269789 5.722787 6.620601 6.178216 12 C 2.544693 3.288445 4.644040 5.385932 4.898781 13 H 2.129393 1.086674 2.196995 3.509224 3.881617 14 H 3.039320 2.122404 1.111928 2.173863 3.299583 15 H 3.645908 3.334423 2.168846 1.108172 2.169119 16 H 3.443043 3.897164 3.502235 2.172084 1.106214 17 H 2.165456 3.362615 3.961133 3.506200 2.175602 18 H 2.739908 3.565253 4.744540 4.905642 3.954914 19 H 4.349641 5.432720 6.781809 7.023296 5.938760 20 H 5.112689 5.970745 7.429250 8.042448 7.244875 21 H 4.615914 5.088487 6.473538 7.425401 7.042028 22 H 2.622168 3.016004 4.212927 5.130199 4.932548 23 H 3.330370 2.142566 1.108373 2.176761 3.375270 24 H 3.774567 3.275710 2.172060 1.107360 2.157986 25 H 2.768025 3.111924 3.069427 2.173447 1.109489 26 H 2.141912 2.937116 3.163360 2.856892 2.185673 27 H 3.102736 4.068882 5.299714 5.824644 5.155644 28 H 3.822277 4.007714 5.447443 6.520612 6.280189 29 H 5.179796 5.731857 7.229571 8.027082 7.414253 30 H 4.586027 5.340162 6.736176 7.168416 6.288008 6 7 8 9 10 6 C 0.000000 7 C 2.544698 0.000000 8 C 3.288426 1.340594 0.000000 9 C 4.643960 2.487594 1.498802 0.000000 10 C 5.386264 2.939477 2.571410 1.541815 0.000000 11 C 4.898930 2.481924 2.839383 2.596109 1.535327 12 C 3.521459 1.505584 2.471258 2.903074 2.555052 13 H 3.480546 2.739901 3.565236 4.744468 4.904925 14 H 3.387021 4.350100 5.433085 6.782048 7.023238 15 H 3.032592 5.111231 5.969826 7.428089 8.040947 16 H 2.172688 4.615672 5.087891 6.472925 7.425339 17 H 1.105096 2.622306 3.016123 4.213000 5.130907 18 H 3.329253 2.129404 1.086662 2.197030 3.508973 19 H 4.804998 3.038692 2.122403 1.111924 2.173862 20 H 5.907454 3.647243 3.335214 2.168787 1.108166 21 H 5.692790 3.443153 3.897228 3.501914 2.172034 22 H 3.635924 2.165383 3.362578 3.960999 3.506452 23 H 3.892439 4.585875 5.339723 6.735777 7.167751 24 H 3.461056 5.181169 5.733861 7.231593 8.028565 25 H 2.165884 3.821641 4.007226 5.447105 6.520040 26 H 1.108286 3.102770 4.068907 5.299657 5.825202 27 H 3.652397 2.141911 2.937162 3.163256 2.857969 28 H 5.178183 2.768914 3.113440 3.070856 2.173409 29 H 6.282582 3.773564 3.274638 2.171998 1.107374 30 H 5.399485 3.330550 2.142575 1.108372 2.176728 11 12 13 14 15 11 C 0.000000 12 C 1.534126 0.000000 13 H 3.955045 3.329233 0.000000 14 H 5.938903 4.805395 2.664306 0.000000 15 H 7.243145 5.905303 4.271164 2.261203 0.000000 16 H 7.042076 5.692823 4.959283 4.040644 2.353352 17 H 4.932866 3.636058 4.270636 4.488763 3.982024 18 H 3.881961 3.480557 3.815715 5.581102 5.835115 19 H 3.298743 3.385840 5.580720 7.356290 7.757030 20 H 2.169101 3.034229 5.835374 7.758625 8.684942 21 H 1.106245 2.172635 4.746806 6.532745 7.947105 22 H 2.175592 1.105120 3.004549 4.146920 5.524590 23 H 6.288314 5.399662 2.405644 1.762494 2.832837 24 H 7.415742 6.283398 4.058011 2.908395 1.769335 25 H 6.279667 5.177575 4.008801 3.993117 3.041449 26 H 5.155747 3.652428 3.930182 3.280645 2.939354 27 H 2.185642 1.108274 4.299473 5.394791 6.223477 28 H 1.109471 2.165825 3.432551 5.694591 7.211570 29 H 2.157997 3.460905 5.326496 7.666181 8.812894 30 H 3.376276 3.892764 5.217391 7.435014 8.063683 16 17 18 19 20 16 H 0.000000 17 H 2.509276 0.000000 18 H 4.745998 3.004679 0.000000 19 H 6.532113 4.146756 2.664881 0.000000 20 H 7.948993 5.527152 4.271724 2.261285 0.000000 21 H 7.862773 5.740665 4.959396 4.038835 2.352531 22 H 5.740766 4.033780 4.270582 4.487614 3.983558 23 H 4.271263 4.894930 5.216725 7.434439 8.064294 24 H 2.629994 4.287715 5.328976 7.668022 8.815664 25 H 1.772765 2.475192 3.432163 5.694855 7.212746 26 H 2.504505 1.773727 4.299527 5.394185 6.226038 27 H 5.777507 3.545490 3.930228 3.279291 2.942180 28 H 7.245288 5.378489 4.010437 3.993619 3.040900 29 H 8.278421 6.076703 4.056545 2.909174 1.769315 30 H 7.061818 4.968837 2.405436 1.762496 2.831807 21 22 23 24 25 21 H 0.000000 22 H 2.509647 0.000000 23 H 7.062864 4.969132 0.000000 24 H 8.279852 6.076913 2.273668 0.000000 25 H 7.244742 5.377565 3.593575 2.344264 0.000000 26 H 5.777405 3.545370 4.255793 3.902431 3.091721 27 H 2.503872 1.773707 6.172928 6.787036 5.520337 28 H 1.772746 2.474563 5.836746 7.221177 6.314487 29 H 2.630947 4.287309 7.640674 8.655679 7.218933 30 H 4.271879 4.895381 7.147275 7.643263 5.836154 26 27 28 29 30 26 H 0.000000 27 H 3.600065 0.000000 28 H 5.520595 3.091577 0.000000 29 H 6.786607 3.903374 2.343468 0.000000 30 H 6.172810 4.255881 3.596291 2.273695 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.734870 -0.087806 0.108168 2 6 0 1.350108 -1.038335 -0.609600 3 6 0 2.835089 -1.237155 -0.567679 4 6 0 3.659647 0.003605 -0.170349 5 6 0 2.831965 1.233822 0.227970 6 6 0 1.535034 0.862671 0.958533 7 6 0 -0.734868 0.088009 0.108281 8 6 0 -1.350181 1.038560 -0.609378 9 6 0 -2.835150 1.237276 -0.567090 10 6 0 -3.659558 -0.004088 -0.171415 11 6 0 -2.832026 -1.233881 0.228621 12 6 0 -1.534898 -0.862493 0.958740 13 1 0 0.804267 -1.729888 -1.245738 14 1 0 3.048952 -2.057732 0.151557 15 1 0 4.333244 -0.269229 0.666235 16 1 0 3.442103 1.899616 0.866843 17 1 0 0.956606 1.775794 1.188459 18 1 0 -0.804467 1.730120 -1.245598 19 1 0 -3.049013 2.056855 0.153275 20 1 0 -4.335048 0.268305 0.663778 21 1 0 -3.442396 -1.898654 0.868389 22 1 0 -0.956297 -1.775569 1.188527 23 1 0 3.187968 -1.613972 -1.548483 24 1 0 4.319436 0.284417 -1.014191 25 1 0 2.579569 1.819560 -0.679870 26 1 0 1.759855 0.379033 1.930051 27 1 0 -1.759515 -0.378926 1.930327 28 1 0 -2.579852 -1.820924 -0.678416 29 1 0 -4.317472 -0.285299 -1.016606 30 1 0 -3.188141 1.615387 -1.547354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2701314 0.4830848 0.4435637 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.3356912848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 -0.000004 0.000115 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.816927522362E-02 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9998 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 -0.000794794 -0.001736431 0.000237398 2 6 -0.000253742 0.001093877 0.000213420 3 6 0.000825918 -0.000451592 0.000329621 4 6 -0.000067993 0.000799785 0.000320699 5 6 0.000146355 0.000864408 -0.000866268 6 6 0.000786877 -0.001175894 0.000145298 7 6 0.000964359 0.001635639 -0.000295287 8 6 -0.001036771 -0.000339599 0.000342994 9 6 0.000416489 -0.000275370 -0.000864640 10 6 -0.000817560 -0.000278655 0.000064294 11 6 -0.000133801 -0.000867201 0.000864408 12 6 0.001060351 0.000082971 -0.000944688 13 1 -0.000253560 -0.000320588 -0.000048367 14 1 -0.000291053 -0.000072207 0.000049154 15 1 0.000080778 -0.000623723 -0.000317675 16 1 0.000295122 -0.000179224 -0.000365895 17 1 -0.000924597 -0.000054141 -0.000193117 18 1 0.000196209 0.000355752 0.000070952 19 1 -0.000063999 0.000283451 0.000103020 20 1 0.000677650 0.000174553 -0.000013390 21 1 0.000441920 -0.000244466 0.000050310 22 1 -0.000140035 0.000669506 0.000646384 23 1 0.000058128 -0.000246619 -0.000720785 24 1 0.000062705 0.000464864 0.000482700 25 1 -0.000248215 0.000202492 0.000685623 26 1 -0.000186680 0.000278423 -0.000146235 27 1 -0.000195055 -0.000055585 0.000299598 28 1 -0.000606194 0.000305409 -0.000317483 29 1 -0.000606371 -0.000140041 -0.000243022 30 1 0.000607558 -0.000149796 0.000430980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001736431 RMS 0.000556236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001399684 RMS 0.000283609 Search for a local minimum. Step number 25 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 DE= -1.31D-04 DEPred=-9.39D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 5.0454D+00 5.5935D-01 Trust test= 1.39D+00 RLast= 1.86D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00060 0.00199 0.00284 0.01885 0.01892 Eigenvalues --- 0.02119 0.02136 0.02149 0.02190 0.02209 Eigenvalues --- 0.02424 0.03757 0.04004 0.04285 0.04332 Eigenvalues --- 0.05049 0.05056 0.05581 0.05734 0.06043 Eigenvalues --- 0.06130 0.06268 0.06433 0.06779 0.06792 Eigenvalues --- 0.07101 0.08081 0.08637 0.08654 0.09236 Eigenvalues --- 0.09290 0.09579 0.09641 0.09701 0.09877 Eigenvalues --- 0.10464 0.10498 0.10568 0.10714 0.12238 Eigenvalues --- 0.12769 0.12950 0.13254 0.15997 0.16240 Eigenvalues --- 0.18134 0.19715 0.20017 0.20610 0.21184 Eigenvalues --- 0.22401 0.25000 0.25703 0.32612 0.33640 Eigenvalues --- 0.36158 0.37119 0.37196 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37297 0.37711 Eigenvalues --- 0.38416 0.40685 0.41023 0.41480 0.43047 Eigenvalues --- 0.44559 0.44617 0.45601 0.46294 0.46316 Eigenvalues --- 0.46601 0.48225 0.61045 0.86811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-2.87221663D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.95430 -0.84178 -0.20451 0.09199 Iteration 1 RMS(Cart)= 0.02644755 RMS(Int)= 0.00028019 Iteration 2 RMS(Cart)= 0.00037801 RMS(Int)= 0.00007967 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53337 -0.00024 0.00037 0.00021 0.00058 2.53395 R2 2.84515 0.00009 0.00126 0.00004 0.00138 2.84652 R3 2.79720 -0.00140 0.00221 0.00025 0.00247 2.79967 R4 2.83235 -0.00011 0.00027 -0.00004 0.00017 2.83253 R5 2.05352 0.00014 -0.00031 0.00022 -0.00009 2.05343 R6 2.91364 0.00040 -0.00190 0.00002 -0.00195 2.91169 R7 2.10124 0.00008 -0.00091 -0.00021 -0.00112 2.10012 R8 2.09452 0.00010 0.00164 0.00080 0.00244 2.09696 R9 2.90130 0.00060 -0.00024 0.00027 0.00003 2.90133 R10 2.09414 -0.00070 0.00214 -0.00028 0.00186 2.09600 R11 2.09261 -0.00010 -0.00018 -0.00004 -0.00021 2.09240 R12 2.89905 0.00100 -0.00090 0.00003 -0.00080 2.89825 R13 2.09044 -0.00013 0.00132 0.00003 0.00135 2.09179 R14 2.09663 -0.00073 0.00099 -0.00065 0.00034 2.09697 R15 2.08833 0.00078 -0.00192 0.00007 -0.00185 2.08648 R16 2.09436 0.00013 -0.00082 0.00033 -0.00049 2.09387 R17 2.53336 -0.00024 0.00038 0.00022 0.00061 2.53397 R18 2.84514 0.00008 0.00131 0.00006 0.00144 2.84658 R19 2.83233 -0.00012 0.00031 -0.00002 0.00023 2.83255 R20 2.05349 0.00015 -0.00033 0.00021 -0.00012 2.05337 R21 2.91361 0.00040 -0.00186 0.00005 -0.00188 2.91172 R22 2.10123 0.00008 -0.00091 -0.00021 -0.00111 2.10012 R23 2.09452 0.00010 0.00161 0.00079 0.00240 2.09692 R24 2.90135 0.00059 -0.00022 0.00027 0.00004 2.90139 R25 2.09413 -0.00069 0.00213 -0.00027 0.00185 2.09598 R26 2.09263 -0.00010 -0.00020 -0.00005 -0.00025 2.09239 R27 2.89908 0.00099 -0.00086 0.00006 -0.00074 2.89834 R28 2.09050 -0.00014 0.00129 0.00001 0.00130 2.09180 R29 2.09660 -0.00072 0.00098 -0.00064 0.00034 2.09694 R30 2.08837 0.00077 -0.00197 0.00004 -0.00193 2.08644 R31 2.09433 0.00013 -0.00083 0.00033 -0.00050 2.09383 A1 2.10147 -0.00018 0.00179 0.00030 0.00195 2.10341 A2 2.14116 0.00017 -0.00298 -0.00041 -0.00332 2.13783 A3 2.04056 0.00000 0.00119 0.00012 0.00137 2.04193 A4 2.13385 0.00036 0.00257 0.00194 0.00423 2.13807 A5 2.13427 -0.00057 0.00338 -0.00090 0.00262 2.13689 A6 2.01487 0.00021 -0.00589 -0.00100 -0.00676 2.00811 A7 2.01564 0.00024 0.00199 0.00113 0.00269 2.01832 A8 1.88236 -0.00039 0.00566 0.00044 0.00617 1.88853 A9 1.91323 0.00005 -0.00268 -0.00152 -0.00406 1.90917 A10 1.90109 -0.00002 0.00275 0.00078 0.00357 1.90466 A11 1.90854 -0.00021 0.00038 -0.00044 0.00007 1.90862 A12 1.83409 0.00034 -0.00903 -0.00051 -0.00957 1.82452 A13 2.00796 -0.00028 0.00094 -0.00033 0.00029 2.00825 A14 1.89810 0.00010 -0.00066 0.00096 0.00039 1.89849 A15 1.90322 -0.00003 0.00014 -0.00042 -0.00018 1.90304 A16 1.90616 0.00018 -0.00291 -0.00028 -0.00308 1.90308 A17 1.89200 0.00021 -0.00157 -0.00003 -0.00150 1.89050 A18 1.84995 -0.00018 0.00440 0.00013 0.00447 1.85442 A19 1.96649 -0.00014 -0.00008 -0.00184 -0.00207 1.96442 A20 1.91215 0.00012 -0.00231 0.00020 -0.00206 1.91008 A21 1.91068 -0.00006 0.00100 0.00041 0.00144 1.91212 A22 1.91438 0.00020 -0.00167 0.00008 -0.00155 1.91283 A23 1.90188 -0.00001 0.00123 0.00122 0.00247 1.90435 A24 1.85489 -0.00010 0.00200 0.00006 0.00204 1.85693 A25 1.91034 0.00024 -0.00083 0.00025 -0.00062 1.90972 A26 1.94010 -0.00013 -0.00099 0.00041 -0.00056 1.93955 A27 1.90438 0.00012 -0.00429 -0.00098 -0.00528 1.89909 A28 1.91949 0.00032 -0.00084 0.00137 0.00054 1.92003 A29 1.93000 -0.00037 0.00023 -0.00123 -0.00102 1.92898 A30 1.85915 -0.00019 0.00686 0.00014 0.00700 1.86615 A31 2.14113 0.00018 -0.00291 -0.00037 -0.00321 2.13792 A32 2.04056 0.00000 0.00127 0.00016 0.00150 2.04206 A33 2.10149 -0.00018 0.00164 0.00021 0.00171 2.10321 A34 2.13371 0.00036 0.00247 0.00188 0.00408 2.13779 A35 2.13432 -0.00057 0.00343 -0.00087 0.00269 2.13701 A36 2.01496 0.00021 -0.00583 -0.00097 -0.00668 2.00827 A37 2.01558 0.00023 0.00194 0.00111 0.00263 2.01821 A38 1.88238 -0.00039 0.00564 0.00042 0.00613 1.88851 A39 1.91327 0.00006 -0.00264 -0.00148 -0.00399 1.90928 A40 1.90112 -0.00001 0.00269 0.00077 0.00349 1.90461 A41 1.90852 -0.00021 0.00044 -0.00043 0.00015 1.90867 A42 1.83410 0.00033 -0.00902 -0.00050 -0.00955 1.82455 A43 2.00818 -0.00028 0.00080 -0.00039 0.00009 2.00827 A44 1.89804 0.00010 -0.00067 0.00095 0.00037 1.89842 A45 1.90315 -0.00003 0.00021 -0.00039 -0.00007 1.90307 A46 1.90611 0.00019 -0.00290 -0.00026 -0.00307 1.90304 A47 1.89197 0.00021 -0.00149 -0.00001 -0.00141 1.89057 A48 1.84991 -0.00018 0.00441 0.00014 0.00450 1.85441 A49 1.96689 -0.00015 -0.00031 -0.00197 -0.00241 1.96448 A50 1.91202 0.00012 -0.00220 0.00026 -0.00189 1.91013 A51 1.91062 -0.00006 0.00099 0.00041 0.00142 1.91204 A52 1.91426 0.00020 -0.00154 0.00015 -0.00136 1.91291 A53 1.90180 -0.00001 0.00121 0.00121 0.00246 1.90426 A54 1.85485 -0.00010 0.00201 0.00007 0.00206 1.85691 A55 1.91058 0.00024 -0.00111 0.00010 -0.00104 1.90954 A56 1.93998 -0.00013 -0.00088 0.00048 -0.00037 1.93961 A57 1.90439 0.00012 -0.00425 -0.00098 -0.00524 1.89915 A58 1.91944 0.00031 -0.00067 0.00142 0.00077 1.92021 A59 1.92995 -0.00037 0.00018 -0.00123 -0.00107 1.92888 A60 1.85910 -0.00019 0.00687 0.00016 0.00703 1.86614 D1 0.03962 0.00015 -0.01420 -0.00478 -0.01902 0.02060 D2 -3.12407 0.00015 -0.01088 -0.00282 -0.01368 -3.13775 D3 -3.10544 0.00011 -0.01427 -0.00402 -0.01833 -3.12377 D4 0.01406 0.00010 -0.01096 -0.00205 -0.01300 0.00106 D5 0.66494 -0.00030 0.00016 -0.00170 -0.00156 0.66338 D6 2.78878 0.00017 -0.00210 0.00045 -0.00166 2.78713 D7 -1.44916 -0.00006 0.00307 0.00027 0.00333 -1.44582 D8 -2.47338 -0.00026 0.00025 -0.00243 -0.00220 -2.47558 D9 -0.34954 0.00021 -0.00202 -0.00028 -0.00230 -0.35184 D10 1.69571 -0.00002 0.00316 -0.00046 0.00269 1.69840 D11 -1.76287 0.00001 -0.01484 -0.03023 -0.04507 -1.80794 D12 1.37537 -0.00003 -0.01513 -0.02958 -0.04471 1.33066 D13 1.37538 -0.00003 -0.01492 -0.02949 -0.04440 1.33097 D14 -1.76957 -0.00007 -0.01521 -0.02884 -0.04405 -1.81362 D15 -0.43324 0.00013 0.02738 0.01633 0.04372 -0.38952 D16 1.69732 -0.00003 0.03655 0.01845 0.05499 1.75232 D17 -2.59800 0.00018 0.02756 0.01731 0.04492 -2.55308 D18 2.72904 0.00014 0.02416 0.01449 0.03865 2.76769 D19 -1.42359 -0.00002 0.03332 0.01661 0.04993 -1.37366 D20 0.56428 0.00020 0.02434 0.01547 0.03985 0.60413 D21 0.07738 -0.00039 -0.02565 -0.02035 -0.04600 0.03138 D22 2.22135 -0.00026 -0.02930 -0.02020 -0.04953 2.17182 D23 -2.05202 -0.00044 -0.02437 -0.01975 -0.04410 -2.09612 D24 -2.04312 -0.00003 -0.03648 -0.02231 -0.05876 -2.10189 D25 0.10085 0.00009 -0.04013 -0.02216 -0.06229 0.03855 D26 2.11066 -0.00009 -0.03519 -0.02172 -0.05686 2.05379 D27 2.24459 -0.00031 -0.02744 -0.02190 -0.04936 2.19523 D28 -1.89462 -0.00019 -0.03109 -0.02174 -0.05289 -1.94751 D29 0.11519 -0.00037 -0.02616 -0.02130 -0.04746 0.06773 D30 0.60565 0.00000 0.01435 0.01427 0.02859 0.63424 D31 2.74193 0.00024 0.01048 0.01325 0.02371 2.76564 D32 -1.51361 0.00016 0.01214 0.01366 0.02581 -1.48780 D33 -1.53400 -0.00008 0.01680 0.01345 0.03026 -1.50374 D34 0.60228 0.00017 0.01293 0.01243 0.02538 0.62766 D35 2.62993 0.00008 0.01460 0.01285 0.02748 2.65741 D36 2.74109 -0.00007 0.01398 0.01346 0.02741 2.76850 D37 -1.40581 0.00017 0.01011 0.01244 0.02253 -1.38328 D38 0.62184 0.00009 0.01178 0.01286 0.02463 0.64646 D39 -0.96663 0.00017 0.00002 -0.00309 -0.00302 -0.96966 D40 -3.10283 -0.00003 0.00234 -0.00464 -0.00228 -3.10511 D41 1.13188 0.00024 -0.00569 -0.00491 -0.01059 1.12129 D42 -3.10166 -0.00003 0.00425 -0.00213 0.00215 -3.09951 D43 1.04533 -0.00022 0.00657 -0.00369 0.00290 1.04822 D44 -1.00315 0.00004 -0.00146 -0.00396 -0.00542 -1.00856 D45 1.15762 -0.00001 0.00209 -0.00293 -0.00083 1.15679 D46 -0.97858 -0.00021 0.00441 -0.00449 -0.00008 -0.97866 D47 -3.02706 0.00005 -0.00362 -0.00476 -0.00840 -3.03545 D48 -3.10541 0.00011 -0.01434 -0.00404 -0.01842 -3.12382 D49 0.01409 0.00010 -0.01092 -0.00206 -0.01296 0.00112 D50 0.03965 0.00015 -0.01404 -0.00471 -0.01878 0.02087 D51 -3.12404 0.00014 -0.01062 -0.00273 -0.01333 -3.13737 D52 -2.47335 -0.00025 0.00110 -0.00195 -0.00087 -2.47421 D53 -0.34949 0.00021 -0.00106 0.00022 -0.00084 -0.35033 D54 1.69564 -0.00002 0.00423 0.00010 0.00433 1.69996 D55 0.66497 -0.00029 0.00081 -0.00132 -0.00053 0.66445 D56 2.78883 0.00017 -0.00135 0.00085 -0.00050 2.78833 D57 -1.44923 -0.00006 0.00394 0.00074 0.00467 -1.44456 D58 -0.43460 0.00012 0.02668 0.01593 0.04261 -0.39199 D59 1.69596 -0.00003 0.03573 0.01800 0.05373 1.74969 D60 -2.59932 0.00018 0.02678 0.01688 0.04370 -2.55562 D61 2.72768 0.00014 0.02336 0.01407 0.03743 2.76511 D62 -1.42494 -0.00002 0.03240 0.01615 0.04854 -1.37640 D63 0.56297 0.00020 0.02346 0.01502 0.03852 0.60148 D64 0.07997 -0.00039 -0.02533 -0.02013 -0.04545 0.03451 D65 2.22399 -0.00026 -0.02909 -0.02001 -0.04913 2.17486 D66 -2.04950 -0.00044 -0.02410 -0.01954 -0.04362 -2.09312 D67 -2.04055 -0.00003 -0.03606 -0.02204 -0.05807 -2.09862 D68 0.10348 0.00009 -0.03982 -0.02193 -0.06174 0.04173 D69 2.11318 -0.00008 -0.03483 -0.02145 -0.05624 2.05694 D70 2.24716 -0.00031 -0.02704 -0.02163 -0.04870 2.19846 D71 -1.89200 -0.00018 -0.03080 -0.02152 -0.05237 -1.94438 D72 0.11770 -0.00036 -0.02582 -0.02104 -0.04687 0.07083 D73 0.60308 0.00001 0.01481 0.01448 0.02926 0.63234 D74 2.73939 0.00024 0.01103 0.01351 0.02453 2.76392 D75 -1.51631 0.00016 0.01277 0.01397 0.02675 -1.48956 D76 -1.53663 -0.00007 0.01738 0.01372 0.03110 -1.50553 D77 0.59969 0.00016 0.01360 0.01275 0.02636 0.62605 D78 2.62717 0.00008 0.01534 0.01320 0.02858 2.65575 D79 2.73856 -0.00007 0.01450 0.01370 0.02815 2.76671 D80 -1.40831 0.00017 0.01072 0.01273 0.02342 -1.38489 D81 0.61917 0.00009 0.01246 0.01318 0.02564 0.64481 D82 -0.96535 0.00016 -0.00096 -0.00362 -0.00453 -0.96988 D83 -3.10152 -0.00003 0.00130 -0.00521 -0.00389 -3.10541 D84 1.13331 0.00023 -0.00683 -0.00554 -0.01235 1.12095 D85 -3.10040 -0.00003 0.00319 -0.00271 0.00051 -3.09989 D86 1.04662 -0.00023 0.00544 -0.00430 0.00115 1.04777 D87 -1.00175 0.00004 -0.00268 -0.00463 -0.00731 -1.00905 D88 1.15904 -0.00002 0.00095 -0.00355 -0.00260 1.15644 D89 -0.97713 -0.00021 0.00320 -0.00515 -0.00195 -0.97908 D90 -3.02549 0.00005 -0.00492 -0.00547 -0.01041 -3.03591 Item Value Threshold Converged? Maximum Force 0.001400 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.105066 0.001800 NO RMS Displacement 0.026460 0.001200 NO Predicted change in Energy=-1.067391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.970018 0.278683 0.149665 2 6 0 -0.806953 0.298955 0.816683 3 6 0 -0.009096 1.553596 1.006488 4 6 0 -0.280740 2.677053 -0.012393 5 6 0 -1.365049 2.363128 -1.053032 6 6 0 -2.518453 1.537358 -0.469965 7 6 0 -2.769306 -0.957302 -0.018830 8 6 0 -2.801245 -1.643076 -1.170678 9 6 0 -3.627394 -2.881159 -1.347876 10 6 0 -4.000740 -3.624692 -0.051000 11 6 0 -3.510285 -2.960815 1.243614 12 6 0 -3.558417 -1.429405 1.174276 13 1 0 -0.381005 -0.590682 1.272617 14 1 0 -0.203202 1.936764 2.031463 15 1 0 -0.563260 3.597587 0.538087 16 1 0 -1.759813 3.309208 -1.470625 17 1 0 -3.253484 1.304335 -1.260219 18 1 0 -2.241672 -1.333413 -2.049132 19 1 0 -4.557496 -2.603395 -1.889006 20 1 0 -5.103684 -3.733080 -0.006611 21 1 0 -4.124633 -3.313525 2.094185 22 1 0 -3.163161 -0.996072 2.109705 23 1 0 1.072688 1.306456 1.001738 24 1 0 0.658667 2.912889 -0.548951 25 1 0 -0.915067 1.809333 -1.902852 26 1 0 -3.054584 2.114799 0.309043 27 1 0 -4.604291 -1.077947 1.072735 28 1 0 -2.469386 -3.282310 1.454550 29 1 0 -3.589878 -4.652043 -0.092613 30 1 0 -3.103666 -3.578532 -2.033940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340911 0.000000 3 C 2.490936 1.498909 0.000000 4 C 2.938044 2.572862 1.540800 0.000000 5 C 2.481406 2.840442 2.595298 1.535319 0.000000 6 C 1.506316 2.473527 2.911538 2.552575 1.533690 7 C 1.481523 2.475296 3.869709 4.404717 3.750568 8 C 2.475359 3.420276 4.770206 5.134013 4.257484 9 C 3.869642 4.770045 6.188875 6.623997 5.719063 10 C 4.404592 5.133045 6.623154 7.317915 6.618529 11 C 3.750132 4.256333 5.717907 6.617633 6.182312 12 C 2.547627 3.268892 4.639410 5.386497 4.914780 13 H 2.131144 1.086628 2.192503 3.512748 3.886126 14 H 3.067904 2.126646 1.111336 2.175175 3.323519 15 H 3.625598 3.319333 2.168962 1.109157 2.167583 16 H 3.442907 3.898890 3.504750 2.171110 1.106929 17 H 2.164953 3.363008 3.965620 3.504088 2.174892 18 H 2.739955 3.596656 4.759835 4.906872 3.927479 19 H 4.376939 5.459941 6.808260 7.049500 5.962962 20 H 5.092988 5.949539 7.411487 8.021884 7.227457 21 H 4.618168 5.068433 6.466034 7.422951 7.052989 22 H 2.624947 2.983407 4.203097 5.128694 4.951801 23 H 3.322710 2.140643 1.109665 2.176871 3.358749 24 H 3.786435 3.293274 2.170939 1.107248 2.156794 25 H 2.769230 3.112684 3.057850 2.174660 1.109670 26 H 2.138459 2.933740 3.174330 2.848449 2.184364 27 H 3.103530 4.047369 5.295774 5.828432 5.181947 28 H 3.825279 3.999502 5.444242 6.515834 6.275228 29 H 5.195643 5.751858 7.248447 8.041920 7.421920 30 H 4.575084 5.332526 6.720067 7.154572 6.268037 6 7 8 9 10 6 C 0.000000 7 C 2.547504 0.000000 8 C 3.268965 1.340919 0.000000 9 C 4.639372 2.490765 1.498923 0.000000 10 C 5.386972 2.938101 2.572794 1.540817 0.000000 11 C 4.914635 2.481306 2.840419 2.595357 1.535351 12 C 3.547779 1.506346 2.473414 2.910946 2.552692 13 H 3.483365 2.739749 3.596496 4.759444 4.905064 14 H 3.431771 4.377694 5.460659 6.808628 7.048953 15 H 3.013883 5.091542 5.949202 7.410798 8.020262 16 H 2.171706 4.618429 5.069484 6.467115 7.424019 17 H 1.104115 2.624971 2.983248 4.203077 5.129904 18 H 3.288115 2.131193 1.086598 2.192603 3.512380 19 H 4.828789 3.066725 2.126646 1.111334 2.175153 20 H 5.888601 3.626901 3.320300 2.168915 1.109146 21 H 5.717144 3.442895 3.898857 3.504565 2.171173 22 H 3.672685 2.165014 3.363111 3.965342 3.504258 23 H 3.887869 4.574612 5.331650 6.719195 7.152912 24 H 3.463007 5.197154 5.754508 7.251179 8.043507 25 H 2.167483 3.826488 4.001609 5.446598 6.517619 26 H 1.108029 3.102690 4.046651 5.294629 5.828087 27 H 3.683811 2.138513 2.933130 3.172580 2.848326 28 H 5.189929 2.768838 3.112723 3.058676 2.174615 29 H 6.292776 3.785485 3.292119 2.170973 1.107244 30 H 5.381525 3.323148 2.140716 1.109641 2.176907 11 12 13 14 15 11 C 0.000000 12 C 1.533735 0.000000 13 H 3.925655 3.287715 0.000000 14 H 5.961861 4.829423 2.644890 0.000000 15 H 7.224635 5.886114 4.256095 2.262332 0.000000 16 H 7.052973 5.717073 4.963429 4.070781 2.355807 17 H 4.952436 3.673293 4.272877 4.532036 3.966133 18 H 3.885871 3.483302 3.879142 5.612546 5.815972 19 H 3.322304 3.429301 5.611590 7.412354 7.765106 20 H 2.167574 3.014841 5.815048 7.766312 8.640070 21 H 1.106932 2.171806 4.701446 6.553402 7.928952 22 H 2.175046 1.104098 2.933504 4.167614 5.507374 23 H 6.266717 5.381620 2.405355 1.756564 2.853170 24 H 7.422523 6.293554 4.083386 2.890359 1.773012 25 H 6.276122 5.190900 4.016080 4.000228 3.046278 26 H 5.181017 3.682914 3.923789 3.335986 2.908232 27 H 2.184316 1.108009 4.255998 5.420076 6.202934 28 H 1.109651 2.167441 3.411641 5.719016 7.197652 29 H 2.156870 3.462859 5.353071 7.706727 8.809914 30 H 3.359951 3.888213 5.222398 7.440341 8.035276 16 17 18 19 20 16 H 0.000000 17 H 2.508952 0.000000 18 H 4.703273 2.933234 0.000000 19 H 6.554460 4.167274 2.646042 0.000000 20 H 7.932126 5.510927 4.256925 2.262281 0.000000 21 H 7.884214 5.773695 4.963211 4.069086 2.355401 22 H 5.772658 4.081228 4.273040 4.529608 3.966817 23 H 4.259889 4.881825 5.221273 7.439241 8.035002 24 H 2.618320 4.289321 5.356639 7.709312 8.812929 25 H 1.774836 2.477135 3.414400 5.721857 7.201290 26 H 2.504049 1.777356 4.255817 5.417704 6.204525 27 H 5.814367 3.597586 3.923428 3.331830 2.909315 28 H 7.246257 5.387215 4.015700 4.000062 3.045934 29 H 8.284297 6.079055 4.081536 2.891413 1.772991 30 H 7.040186 4.946057 2.404958 1.756565 2.852020 21 22 23 24 25 21 H 0.000000 22 H 2.509035 0.000000 23 H 7.039162 4.946882 0.000000 24 H 8.284585 6.079046 2.270832 0.000000 25 H 7.247157 5.387471 3.555376 2.351069 0.000000 26 H 5.813642 3.596066 4.262349 3.893756 3.092462 27 H 2.504244 1.777320 6.157800 6.801130 5.549854 28 H 1.774810 2.477384 5.814473 7.223519 6.293876 29 H 2.619099 4.289337 7.644661 8.688301 7.223639 30 H 4.260753 4.882871 7.107769 7.648456 5.816892 26 27 28 29 30 26 H 0.000000 27 H 3.630213 0.000000 28 H 5.548281 3.092380 0.000000 29 H 6.799854 3.893742 2.350614 0.000000 30 H 6.156784 4.261012 3.558036 2.271031 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.735709 -0.085794 0.117991 2 6 0 1.347496 -1.052665 -0.581236 3 6 0 2.834396 -1.241243 -0.564075 4 6 0 3.659006 -0.002681 -0.164016 5 6 0 2.832610 1.238318 0.202308 6 6 0 1.537947 0.884791 0.944650 7 6 0 -0.735751 0.086583 0.118251 8 6 0 -1.347968 1.052747 -0.581593 9 6 0 -2.834930 1.240876 -0.563635 10 6 0 -3.658908 0.001357 -0.165174 11 6 0 -2.831811 -1.238639 0.203098 12 6 0 -1.537807 -0.883390 0.945860 13 1 0 0.800029 -1.766902 -1.190257 14 1 0 3.070522 -2.075900 0.130662 15 1 0 4.310719 -0.269283 0.692969 16 1 0 3.444715 1.917519 0.826252 17 1 0 0.959939 1.801950 1.153928 18 1 0 -0.800994 1.766435 -1.191646 19 1 0 -3.071050 2.074290 0.132592 20 1 0 -4.312671 0.267328 0.690430 21 1 0 -3.443828 -1.917688 0.827299 22 1 0 -0.959327 -1.799831 1.156874 23 1 0 3.171423 -1.602175 -1.557805 24 1 0 4.337082 0.264399 -0.997611 25 1 0 2.580433 1.802070 -0.719624 26 1 0 1.766364 0.417263 1.922899 27 1 0 -1.767246 -0.414627 1.923256 28 1 0 -2.578583 -1.803124 -0.718074 29 1 0 -4.334977 -0.266596 -1.000111 30 1 0 -3.172494 1.603303 -1.556609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2655699 0.4841165 0.4425261 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.2876553771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000123 -0.000006 0.000135 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.834476503320E-02 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9998 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 -0.001061016 -0.002329643 0.000516135 2 6 -0.000410411 0.001708278 0.000030815 3 6 0.001808848 -0.000879589 0.000611729 4 6 -0.000609504 0.001184054 0.000344574 5 6 0.000130072 0.001299316 -0.001032346 6 6 0.001899409 -0.002085345 0.000643050 7 6 0.001183310 0.002249627 -0.000556622 8 6 -0.001452913 -0.000621332 0.000781530 9 6 0.000880237 -0.000695807 -0.001769393 10 6 -0.001288956 -0.000058609 0.000476575 11 6 -0.000376363 -0.001141863 0.001139587 12 6 0.001824017 -0.000118958 -0.002259690 13 1 -0.000478151 -0.000708256 -0.000318035 14 1 -0.000977417 0.000020469 0.000059775 15 1 0.000449861 -0.000901065 -0.000548900 16 1 0.000484454 -0.000460014 -0.000495959 17 1 -0.001361526 0.000065169 -0.000303487 18 1 0.000571821 0.000656320 0.000269451 19 1 -0.000349014 0.000763880 0.000506586 20 1 0.001132978 -0.000037623 -0.000135560 21 1 0.000780300 -0.000274087 -0.000054308 22 1 -0.000295350 0.000900430 0.001015811 23 1 -0.000197053 -0.000309284 -0.001096709 24 1 0.000105570 0.000756452 0.000669850 25 1 -0.000391519 0.000306149 0.000869021 26 1 -0.000674442 0.000464659 -0.000363346 27 1 -0.000368774 0.000152255 0.000806062 28 1 -0.000833488 0.000413877 -0.000331959 29 1 -0.000916400 -0.000271425 -0.000313857 30 1 0.000791419 -0.000048034 0.000839621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002329643 RMS 0.000909689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002298107 RMS 0.000447901 Search for a local minimum. Step number 26 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 DE= -1.75D-04 DEPred=-1.07D-04 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D+00 9.3627D-01 Trust test= 1.64D+00 RLast= 3.12D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00053 0.00082 0.00285 0.01886 0.01898 Eigenvalues --- 0.02119 0.02135 0.02151 0.02185 0.02269 Eigenvalues --- 0.02421 0.03748 0.04000 0.04285 0.04334 Eigenvalues --- 0.05054 0.05057 0.05636 0.05736 0.06077 Eigenvalues --- 0.06133 0.06263 0.06434 0.06775 0.06796 Eigenvalues --- 0.07114 0.08622 0.08639 0.08808 0.09213 Eigenvalues --- 0.09267 0.09572 0.09630 0.09736 0.09932 Eigenvalues --- 0.10485 0.10525 0.10576 0.10798 0.12237 Eigenvalues --- 0.12788 0.12951 0.13361 0.15998 0.16618 Eigenvalues --- 0.18062 0.19682 0.20223 0.21075 0.21545 Eigenvalues --- 0.22445 0.25000 0.26142 0.32812 0.33640 Eigenvalues --- 0.36237 0.37120 0.37198 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37430 0.37725 Eigenvalues --- 0.38498 0.41091 0.41381 0.41534 0.42999 Eigenvalues --- 0.44651 0.44697 0.45604 0.46283 0.46337 Eigenvalues --- 0.46608 0.49428 0.64952 0.97074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-5.51752777D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.80448 5.01898 -2.96586 -0.52953 0.28088 Iteration 1 RMS(Cart)= 0.01868505 RMS(Int)= 0.00029858 Iteration 2 RMS(Cart)= 0.00025894 RMS(Int)= 0.00022096 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00022096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53395 -0.00094 0.00019 0.00033 0.00051 2.53446 R2 2.84652 -0.00025 0.00168 0.00004 0.00191 2.84843 R3 2.79967 -0.00230 0.00276 0.00076 0.00352 2.80319 R4 2.83253 -0.00022 0.00065 -0.00018 0.00028 2.83280 R5 2.05343 0.00026 -0.00086 0.00017 -0.00069 2.05274 R6 2.91169 0.00071 -0.00269 0.00011 -0.00277 2.90892 R7 2.10012 0.00023 -0.00098 -0.00043 -0.00141 2.09871 R8 2.09696 -0.00012 0.00100 0.00176 0.00276 2.09972 R9 2.90133 0.00064 -0.00086 0.00070 -0.00013 2.90120 R10 2.09600 -0.00113 0.00367 -0.00061 0.00306 2.09906 R11 2.09240 -0.00007 -0.00022 -0.00007 -0.00030 2.09210 R12 2.89825 0.00122 -0.00157 0.00027 -0.00112 2.89714 R13 2.09179 -0.00038 0.00187 0.00014 0.00201 2.09381 R14 2.09697 -0.00098 0.00263 -0.00149 0.00114 2.09811 R15 2.08648 0.00111 -0.00300 0.00038 -0.00262 2.08385 R16 2.09387 0.00031 -0.00184 0.00065 -0.00119 2.09268 R17 2.53397 -0.00094 0.00019 0.00036 0.00054 2.53451 R18 2.84658 -0.00027 0.00171 0.00008 0.00197 2.84855 R19 2.83255 -0.00023 0.00066 -0.00014 0.00034 2.83290 R20 2.05337 0.00026 -0.00088 0.00015 -0.00073 2.05264 R21 2.91172 0.00070 -0.00267 0.00016 -0.00270 2.90902 R22 2.10012 0.00024 -0.00098 -0.00043 -0.00141 2.09871 R23 2.09692 -0.00012 0.00098 0.00173 0.00271 2.09963 R24 2.90139 0.00063 -0.00084 0.00070 -0.00012 2.90127 R25 2.09598 -0.00113 0.00365 -0.00061 0.00304 2.09902 R26 2.09239 -0.00008 -0.00023 -0.00010 -0.00033 2.09206 R27 2.89834 0.00119 -0.00154 0.00031 -0.00105 2.89728 R28 2.09180 -0.00039 0.00187 0.00010 0.00197 2.09377 R29 2.09694 -0.00096 0.00260 -0.00147 0.00113 2.09807 R30 2.08644 0.00111 -0.00304 0.00034 -0.00270 2.08374 R31 2.09383 0.00032 -0.00187 0.00066 -0.00121 2.09263 A1 2.10341 -0.00010 0.00205 0.00067 0.00229 2.10570 A2 2.13783 0.00026 -0.00371 -0.00030 -0.00380 2.13404 A3 2.04193 -0.00016 0.00166 -0.00036 0.00151 2.04344 A4 2.13807 0.00040 0.00072 0.00234 0.00222 2.14029 A5 2.13689 -0.00108 0.00648 -0.00156 0.00531 2.14220 A6 2.00811 0.00068 -0.00714 -0.00073 -0.00747 2.00064 A7 2.01832 0.00037 0.00155 0.00158 0.00190 2.02022 A8 1.88853 -0.00063 0.00747 0.00047 0.00807 1.89660 A9 1.90917 0.00007 -0.00142 -0.00259 -0.00361 1.90556 A10 1.90466 -0.00013 0.00266 0.00203 0.00473 1.90938 A11 1.90862 -0.00034 0.00117 -0.00076 0.00079 1.90941 A12 1.82452 0.00068 -0.01250 -0.00094 -0.01350 1.81102 A13 2.00825 -0.00056 0.00222 -0.00048 0.00090 2.00914 A14 1.89849 0.00018 -0.00278 0.00196 -0.00060 1.89789 A15 1.90304 0.00002 0.00088 -0.00084 0.00032 1.90336 A16 1.90308 0.00038 -0.00391 -0.00050 -0.00415 1.89893 A17 1.89050 0.00037 -0.00237 -0.00009 -0.00221 1.88829 A18 1.85442 -0.00038 0.00642 -0.00003 0.00626 1.86068 A19 1.96442 -0.00026 0.00282 -0.00363 -0.00112 1.96330 A20 1.91008 0.00021 -0.00373 0.00063 -0.00300 1.90708 A21 1.91212 -0.00004 0.00088 0.00067 0.00159 1.91371 A22 1.91283 0.00028 -0.00253 0.00030 -0.00215 1.91067 A23 1.90435 -0.00001 -0.00032 0.00248 0.00222 1.90657 A24 1.85693 -0.00018 0.00296 -0.00025 0.00268 1.85961 A25 1.90972 0.00039 -0.00224 0.00044 -0.00190 1.90782 A26 1.93955 -0.00018 -0.00210 0.00084 -0.00118 1.93837 A27 1.89909 0.00027 -0.00443 -0.00217 -0.00664 1.89245 A28 1.92003 0.00037 -0.00355 0.00303 -0.00049 1.91955 A29 1.92898 -0.00046 0.00263 -0.00254 -0.00001 1.92897 A30 1.86615 -0.00042 0.01005 0.00030 0.01033 1.87648 A31 2.13792 0.00026 -0.00368 -0.00023 -0.00371 2.13421 A32 2.04206 -0.00016 0.00171 -0.00029 0.00163 2.04368 A33 2.10321 -0.00010 0.00196 0.00053 0.00208 2.10529 A34 2.13779 0.00040 0.00064 0.00225 0.00210 2.13989 A35 2.13701 -0.00108 0.00652 -0.00152 0.00536 2.14237 A36 2.00827 0.00068 -0.00709 -0.00068 -0.00741 2.00087 A37 2.01821 0.00037 0.00149 0.00156 0.00186 2.02007 A38 1.88851 -0.00063 0.00748 0.00044 0.00805 1.89656 A39 1.90928 0.00008 -0.00141 -0.00253 -0.00356 1.90572 A40 1.90461 -0.00012 0.00260 0.00200 0.00463 1.90924 A41 1.90867 -0.00034 0.00125 -0.00074 0.00088 1.90955 A42 1.82455 0.00068 -0.01249 -0.00093 -0.01347 1.81108 A43 2.00827 -0.00056 0.00212 -0.00059 0.00069 2.00896 A44 1.89842 0.00018 -0.00277 0.00194 -0.00061 1.89780 A45 1.90307 0.00002 0.00092 -0.00077 0.00041 1.90349 A46 1.90304 0.00038 -0.00393 -0.00048 -0.00416 1.89888 A47 1.89057 0.00036 -0.00228 -0.00006 -0.00210 1.88847 A48 1.85441 -0.00038 0.00642 -0.00001 0.00628 1.86069 A49 1.96448 -0.00026 0.00271 -0.00384 -0.00145 1.96303 A50 1.91013 0.00021 -0.00367 0.00073 -0.00283 1.90729 A51 1.91204 -0.00003 0.00088 0.00065 0.00158 1.91362 A52 1.91291 0.00028 -0.00246 0.00042 -0.00197 1.91094 A53 1.90426 -0.00001 -0.00034 0.00249 0.00222 1.90648 A54 1.85691 -0.00018 0.00296 -0.00024 0.00270 1.85961 A55 1.90954 0.00040 -0.00240 0.00019 -0.00231 1.90723 A56 1.93961 -0.00018 -0.00206 0.00098 -0.00100 1.93861 A57 1.89915 0.00027 -0.00437 -0.00217 -0.00660 1.89255 A58 1.92021 0.00036 -0.00340 0.00312 -0.00025 1.91996 A59 1.92888 -0.00046 0.00256 -0.00254 -0.00009 1.92879 A60 1.86614 -0.00042 0.01004 0.00033 0.01036 1.87650 D1 0.02060 0.00030 -0.01225 -0.00913 -0.02149 -0.00089 D2 -3.13775 0.00026 -0.01107 -0.00572 -0.01675 3.12868 D3 -3.12377 0.00026 -0.01387 -0.00650 -0.02048 3.13893 D4 0.00106 0.00022 -0.01269 -0.00309 -0.01574 -0.01468 D5 0.66338 -0.00040 0.00462 -0.00127 0.00330 0.66668 D6 2.78713 0.00021 -0.00272 0.00337 0.00064 2.78777 D7 -1.44582 -0.00024 0.00564 0.00290 0.00849 -1.43733 D8 -2.47558 -0.00037 0.00615 -0.00376 0.00235 -2.47323 D9 -0.35184 0.00025 -0.00118 0.00088 -0.00030 -0.35214 D10 1.69840 -0.00021 0.00718 0.00041 0.00755 1.70594 D11 -1.80794 0.00000 0.03352 -0.06173 -0.02821 -1.83614 D12 1.33066 -0.00003 0.03180 -0.05936 -0.02756 1.30310 D13 1.33097 -0.00003 0.03196 -0.05919 -0.02723 1.30374 D14 -1.81362 -0.00007 0.03023 -0.05681 -0.02658 -1.84020 D15 -0.38952 0.00011 0.01074 0.02644 0.03713 -0.35239 D16 1.75232 -0.00029 0.02054 0.03057 0.05111 1.80343 D17 -2.55308 0.00022 0.00913 0.02839 0.03760 -2.51548 D18 2.76769 0.00016 0.00939 0.02327 0.03264 2.80033 D19 -1.37366 -0.00023 0.01919 0.02741 0.04662 -1.32704 D20 0.60413 0.00027 0.00778 0.02523 0.03311 0.63724 D21 0.03138 -0.00055 -0.00215 -0.03162 -0.03377 -0.00239 D22 2.17182 -0.00031 -0.00787 -0.03110 -0.03903 2.13279 D23 -2.09612 -0.00065 -0.00129 -0.03053 -0.03175 -2.12787 D24 -2.10189 0.00011 -0.01469 -0.03497 -0.04960 -2.15149 D25 0.03855 0.00035 -0.02040 -0.03445 -0.05487 -0.01632 D26 2.05379 0.00001 -0.01382 -0.03388 -0.04758 2.00621 D27 2.19523 -0.00045 -0.00192 -0.03453 -0.03653 2.15870 D28 -1.94751 -0.00021 -0.00764 -0.03401 -0.04180 -1.98931 D29 0.06773 -0.00055 -0.00106 -0.03344 -0.03451 0.03322 D30 0.63424 0.00001 -0.00224 0.02169 0.01937 0.65361 D31 2.76564 0.00034 -0.00628 0.02006 0.01375 2.77939 D32 -1.48780 0.00023 -0.00433 0.02049 0.01617 -1.47163 D33 -1.50374 -0.00012 0.00288 0.01984 0.02273 -1.48101 D34 0.62766 0.00021 -0.00116 0.01821 0.01711 0.64477 D35 2.65741 0.00009 0.00079 0.01865 0.01953 2.67693 D36 2.76850 -0.00007 -0.00137 0.02020 0.01871 2.78721 D37 -1.38328 0.00026 -0.00541 0.01857 0.01309 -1.37019 D38 0.64646 0.00014 -0.00346 0.01900 0.01551 0.66197 D39 -0.96966 0.00016 0.00307 -0.00473 -0.00155 -0.97121 D40 -3.10511 -0.00011 0.00944 -0.00803 0.00148 -3.10363 D41 1.12129 0.00046 -0.00227 -0.00871 -0.01094 1.11035 D42 -3.09951 -0.00013 0.00777 -0.00328 0.00456 -3.09495 D43 1.04822 -0.00041 0.01414 -0.00658 0.00759 1.05581 D44 -1.00856 0.00017 0.00243 -0.00726 -0.00483 -1.01340 D45 1.15679 -0.00007 0.00582 -0.00455 0.00130 1.15809 D46 -0.97866 -0.00034 0.01218 -0.00785 0.00432 -0.97434 D47 -3.03545 0.00023 0.00047 -0.00853 -0.00810 -3.04355 D48 -3.12382 0.00026 -0.01393 -0.00656 -0.02060 3.13876 D49 0.00112 0.00022 -0.01262 -0.00310 -0.01567 -0.01454 D50 0.02087 0.00030 -0.01215 -0.00902 -0.02127 -0.00041 D51 -3.13737 0.00026 -0.01084 -0.00555 -0.01634 3.12948 D52 -2.47421 -0.00036 0.00659 -0.00295 0.00361 -2.47060 D53 -0.35033 0.00024 -0.00063 0.00173 0.00110 -0.34923 D54 1.69996 -0.00021 0.00778 0.00138 0.00912 1.70908 D55 0.66445 -0.00040 0.00491 -0.00062 0.00424 0.66869 D56 2.78833 0.00021 -0.00232 0.00406 0.00173 2.79006 D57 -1.44456 -0.00025 0.00609 0.00370 0.00975 -1.43481 D58 -0.39199 0.00011 0.01041 0.02579 0.03615 -0.35583 D59 1.74969 -0.00029 0.02011 0.02984 0.04995 1.79964 D60 -2.55562 0.00022 0.00874 0.02767 0.03649 -2.51913 D61 2.76511 0.00016 0.00892 0.02257 0.03148 2.79659 D62 -1.37640 -0.00023 0.01863 0.02662 0.04528 -1.33112 D63 0.60148 0.00028 0.00726 0.02446 0.03182 0.63330 D64 0.03451 -0.00055 -0.00206 -0.03129 -0.03333 0.00118 D65 2.17486 -0.00031 -0.00787 -0.03083 -0.03875 2.13611 D66 -2.09312 -0.00065 -0.00126 -0.03020 -0.03139 -2.12451 D67 -2.09862 0.00011 -0.01453 -0.03455 -0.04902 -2.14764 D68 0.04173 0.00035 -0.02034 -0.03409 -0.05445 -0.01272 D69 2.05694 0.00001 -0.01374 -0.03346 -0.04709 2.00985 D70 2.19846 -0.00045 -0.00180 -0.03411 -0.03598 2.16248 D71 -1.94438 -0.00021 -0.00761 -0.03366 -0.04140 -1.98578 D72 0.07083 -0.00055 -0.00101 -0.03302 -0.03404 0.03679 D73 0.63234 0.00001 -0.00195 0.02209 0.02007 0.65242 D74 2.76392 0.00034 -0.00594 0.02054 0.01458 2.77851 D75 -1.48956 0.00022 -0.00394 0.02104 0.01711 -1.47245 D76 -1.50553 -0.00012 0.00326 0.02033 0.02360 -1.48193 D77 0.62605 0.00020 -0.00073 0.01878 0.01811 0.64416 D78 2.65575 0.00009 0.00126 0.01928 0.02063 2.67638 D79 2.76671 -0.00007 -0.00103 0.02062 0.01949 2.78620 D80 -1.38489 0.00026 -0.00501 0.01908 0.01400 -1.37089 D81 0.64481 0.00014 -0.00302 0.01958 0.01653 0.66133 D82 -0.96988 0.00016 0.00256 -0.00565 -0.00297 -0.97285 D83 -3.10541 -0.00012 0.00888 -0.00901 -0.00006 -3.10547 D84 1.12095 0.00046 -0.00286 -0.00979 -0.01261 1.10834 D85 -3.09989 -0.00014 0.00722 -0.00427 0.00302 -3.09687 D86 1.04777 -0.00041 0.01354 -0.00763 0.00593 1.05370 D87 -1.00905 0.00017 0.00179 -0.00841 -0.00662 -1.01567 D88 1.15644 -0.00007 0.00523 -0.00563 -0.00037 1.15607 D89 -0.97908 -0.00034 0.01155 -0.00899 0.00254 -0.97654 D90 -3.03591 0.00023 -0.00020 -0.00977 -0.01001 -3.04592 Item Value Threshold Converged? Maximum Force 0.002298 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.084237 0.001800 NO RMS Displacement 0.018693 0.001200 NO Predicted change in Energy=-2.285536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.980834 0.286188 0.153546 2 6 0 -0.825704 0.305678 0.834762 3 6 0 -0.009147 1.551115 1.005895 4 6 0 -0.282998 2.675139 -0.009549 5 6 0 -1.356570 2.357072 -1.059914 6 6 0 -2.519543 1.542490 -0.481691 7 6 0 -2.780918 -0.951684 -0.013678 8 6 0 -2.822485 -1.626733 -1.171873 9 6 0 -3.625636 -2.880236 -1.347922 10 6 0 -4.001285 -3.621134 -0.051901 11 6 0 -3.498314 -2.965842 1.242206 12 6 0 -3.556796 -1.434850 1.184980 13 1 0 -0.412334 -0.576275 1.315646 14 1 0 -0.163043 1.938420 2.035323 15 1 0 -0.583391 3.590375 0.543556 16 1 0 -1.744224 3.304063 -1.484865 17 1 0 -3.245158 1.304533 -1.277221 18 1 0 -2.286248 -1.304014 -2.059656 19 1 0 -4.549517 -2.634000 -1.912915 20 1 0 -5.107120 -3.712117 -0.000656 21 1 0 -4.105802 -3.327329 2.095374 22 1 0 -3.153012 -1.006795 2.117506 23 1 0 1.069735 1.286502 0.981540 24 1 0 0.657442 2.920197 -0.539806 25 1 0 -0.900080 1.795972 -1.902228 26 1 0 -3.054092 2.125283 0.293514 27 1 0 -4.604453 -1.089987 1.086232 28 1 0 -2.453487 -3.284773 1.440377 29 1 0 -3.600618 -4.652223 -0.095765 30 1 0 -3.078992 -3.572342 -2.023690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341179 0.000000 3 C 2.492807 1.499055 0.000000 4 C 2.935359 2.573274 1.539334 0.000000 5 C 2.480070 2.842504 2.594740 1.535249 0.000000 6 C 1.507324 2.476256 2.918060 2.551068 1.533099 7 C 1.483383 2.474605 3.871207 4.403802 3.751166 8 C 2.474748 3.427525 4.770352 5.128947 4.246427 9 C 3.871178 4.770092 6.185169 6.620171 5.714980 10 C 4.403589 5.127411 6.618781 7.312353 6.614345 11 C 3.750150 4.244019 5.712532 6.612550 6.182251 12 C 2.551369 3.257446 4.640460 5.388568 4.925364 13 H 2.134130 1.086262 2.187303 3.513483 3.890936 14 H 3.094401 2.132208 1.110590 2.176843 3.343691 15 H 3.608685 3.306472 2.168431 1.110774 2.165631 16 H 3.442084 3.900598 3.505311 2.169628 1.107995 17 H 2.163939 3.363323 3.968020 3.501421 2.172976 18 H 2.742313 3.619662 4.768076 4.904040 3.907343 19 H 4.404077 5.482538 6.830052 7.071984 5.986094 20 H 5.077784 5.930525 7.396222 8.004329 7.212746 21 H 4.619923 5.054396 6.462876 7.421196 7.058791 22 H 2.627346 2.963846 4.202674 5.130106 4.963749 23 H 3.315445 2.139217 1.111126 2.177259 3.346731 24 H 3.791997 3.305279 2.169773 1.107092 2.154963 25 H 2.770141 3.117310 3.051376 2.176226 1.110274 26 H 2.133950 2.927392 3.179440 2.841329 2.183363 27 H 3.105984 4.036095 5.300822 5.835400 5.199702 28 H 3.825062 3.988457 5.435935 6.506448 6.267782 29 H 5.203245 5.757327 7.252153 8.043897 7.422637 30 H 4.564489 5.318560 6.697174 7.134799 6.249283 6 7 8 9 10 6 C 0.000000 7 C 2.551128 0.000000 8 C 3.257621 1.341207 0.000000 9 C 4.640506 2.492603 1.499104 0.000000 10 C 5.389182 2.935425 2.573236 1.539387 0.000000 11 C 4.924923 2.479664 2.842136 2.594668 1.535286 12 C 3.566264 1.507387 2.476043 2.917100 2.550938 13 H 3.487107 2.741938 3.619398 4.767404 4.901217 14 H 3.470622 4.405040 5.483526 6.830471 7.070873 15 H 2.998942 5.076410 5.930806 7.396063 8.002652 16 H 2.170396 4.620661 5.057011 6.465602 7.423346 17 H 1.102727 2.627275 2.963455 4.202624 5.131796 18 H 3.262971 2.134212 1.086211 2.187464 3.513044 19 H 4.859245 3.092771 2.132222 1.110589 2.176779 20 H 5.876891 3.609900 3.307588 2.168398 1.110755 21 H 5.733464 3.441962 3.900491 3.505244 2.169801 22 H 3.695397 2.164125 3.363567 3.967662 3.501523 23 H 3.884520 4.563712 5.317284 6.695865 7.132191 24 H 3.463335 5.204862 5.760553 7.255538 8.045545 25 H 2.169064 3.828027 3.992990 5.440848 6.510470 26 H 1.107399 3.104307 4.034678 5.298698 5.834193 27 H 3.706099 2.134060 2.926183 3.176190 2.840047 28 H 5.196266 2.768536 3.115944 3.051589 2.176169 29 H 6.300169 3.791126 3.304102 2.169899 1.107069 30 H 5.371428 3.316148 2.139341 1.111077 2.177374 11 12 13 14 15 11 C 0.000000 12 C 1.533177 0.000000 13 H 3.903677 3.262187 0.000000 14 H 5.983715 4.859999 2.627502 0.000000 15 H 7.208944 5.874134 4.241032 2.265175 0.000000 16 H 7.058715 5.733305 4.967274 4.093512 2.354570 17 H 4.964645 3.696453 4.276130 4.568828 3.952886 18 H 3.890125 3.486986 3.928590 5.638282 5.799265 19 H 3.342146 3.467047 5.636854 7.465706 7.778641 20 H 2.165617 2.999198 5.797170 7.779311 8.607363 21 H 1.107975 2.170645 4.670972 6.578531 7.916448 22 H 2.173303 1.102668 2.887844 4.197733 5.496749 23 H 6.246394 5.371399 2.403767 1.747912 2.869231 24 H 7.422353 6.300882 4.100297 2.875478 1.778336 25 H 6.270020 5.198769 4.027426 4.008469 3.049924 26 H 5.197779 3.704318 3.914340 3.380382 2.883293 27 H 2.183278 1.107370 4.229704 5.458768 6.194290 28 H 1.110249 2.169040 3.393792 5.734269 7.181171 29 H 2.155114 3.463195 5.363822 7.732725 8.800728 30 H 3.348097 3.884936 5.219065 7.439545 8.007702 16 17 18 19 20 16 H 0.000000 17 H 2.508793 0.000000 18 H 4.675312 2.887252 0.000000 19 H 6.581298 4.197320 2.629217 0.000000 20 H 7.920779 5.501209 4.242141 2.264949 0.000000 21 H 7.897501 5.793897 4.966775 4.091939 2.354579 22 H 5.791827 4.107906 4.276482 4.565339 3.952710 23 H 4.251126 4.870383 5.217496 7.438024 8.006526 24 H 2.609309 4.287708 5.368353 7.736082 8.803889 25 H 1.777951 2.476194 3.399435 5.739613 7.187087 26 H 2.503579 1.782511 4.229311 5.454852 6.194894 27 H 5.839446 3.628680 3.913629 3.373704 2.882632 28 H 7.243815 5.392013 4.025122 4.007670 3.049750 29 H 8.287236 6.083184 4.098163 2.876746 1.778312 30 H 7.025445 4.936469 2.403133 1.747914 2.868015 21 22 23 24 25 21 H 0.000000 22 H 2.508620 0.000000 23 H 7.022410 4.937735 0.000000 24 H 8.286389 6.082938 2.270118 0.000000 25 H 7.246081 5.393465 3.529284 2.354984 0.000000 26 H 5.838131 3.625831 4.264139 3.886102 3.093460 27 H 2.504539 1.782450 6.152648 6.812717 5.566151 28 H 1.777914 2.477302 5.789662 7.218078 6.276946 29 H 2.609913 4.288131 7.631595 8.698838 7.220487 30 H 4.252182 4.872064 7.060574 7.636485 5.794929 26 27 28 29 30 26 H 0.000000 27 H 3.656500 0.000000 28 H 5.562799 3.093406 0.000000 29 H 6.810640 3.885142 2.354901 0.000000 30 H 6.150852 4.261541 3.531814 2.270491 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.736665 -0.085158 0.128752 2 6 0 1.343422 -1.063507 -0.559318 3 6 0 2.831742 -1.242370 -0.568100 4 6 0 3.656227 -0.006525 -0.165035 5 6 0 2.832172 1.240061 0.187027 6 6 0 1.542122 0.896588 0.940811 7 6 0 -0.736751 0.086509 0.129169 8 6 0 -1.344268 1.063522 -0.560181 9 6 0 -2.832743 1.241563 -0.567777 10 6 0 -3.656118 0.004410 -0.166258 11 6 0 -2.830548 -1.240631 0.187876 12 6 0 -1.541969 -0.894113 0.942939 13 1 0 0.796004 -1.795923 -1.145717 14 1 0 3.091554 -2.092360 0.097803 15 1 0 4.294203 -0.271328 0.704842 16 1 0 3.448915 1.924091 0.802968 17 1 0 0.964992 1.815281 1.138125 18 1 0 -0.797668 1.794902 -1.148541 19 1 0 -3.092626 2.090064 0.099990 20 1 0 -4.296224 0.268365 0.702286 21 1 0 -3.446895 -1.925367 0.803394 22 1 0 -0.964076 -1.811502 1.143719 23 1 0 3.152015 -1.587525 -1.574526 24 1 0 4.342901 0.255568 -0.992948 25 1 0 2.577266 1.793448 -0.741140 26 1 0 1.775754 0.433218 1.919094 27 1 0 -1.777793 -0.428347 1.919523 28 1 0 -2.573399 -1.794128 -0.739577 29 1 0 -4.340706 -0.258970 -0.995458 30 1 0 -3.153940 1.588421 -1.573269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2592444 0.4849695 0.4422848 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.2677876991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 -0.000005 0.000206 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.823611085917E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9998 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 -0.001617771 -0.003451673 0.000881749 2 6 -0.000491284 0.002665737 -0.000105018 3 6 0.003141182 -0.001457928 0.000973658 4 6 -0.001280924 0.001866707 0.000513535 5 6 0.000087022 0.001961650 -0.001460192 6 6 0.003458683 -0.003474412 0.001254835 7 6 0.001671994 0.003401446 -0.000901194 8 6 -0.002134800 -0.001136025 0.001265994 9 6 0.001517359 -0.001271279 -0.002982757 10 6 -0.002107120 0.000147096 0.000950294 11 6 -0.000654322 -0.001607735 0.001707835 12 6 0.003030468 -0.000367126 -0.004073263 13 1 -0.000795139 -0.001297839 -0.000662001 14 1 -0.001933554 0.000176336 0.000144111 15 1 0.001037159 -0.001312801 -0.000940960 16 1 0.000730799 -0.000892234 -0.000665270 17 1 -0.002080164 0.000229197 -0.000437199 18 1 0.001113808 0.001114713 0.000508151 19 1 -0.000804674 0.001443256 0.001025490 20 1 0.001847478 -0.000397019 -0.000303557 21 1 0.001275085 -0.000275995 -0.000212261 22 1 -0.000559410 0.001314611 0.001575252 23 1 -0.000490146 -0.000403585 -0.001649533 24 1 0.000179409 0.001108368 0.000942355 25 1 -0.000617757 0.000550545 0.001205262 26 1 -0.001325584 0.000817689 -0.000629024 27 1 -0.000696860 0.000380851 0.001494723 28 1 -0.001277793 0.000558229 -0.000368957 29 1 -0.001310824 -0.000431232 -0.000445803 30 1 0.001087681 0.000040451 0.001393744 ------------------------------------------------------------------- Cartesian Forces: Max 0.004073263 RMS 0.001485776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003581037 RMS 0.000715921 Search for a local minimum. Step number 27 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 DE= 1.09D-04 DEPred=-2.29D-04 R=-4.75D-01 Trust test=-4.75D-01 RLast= 2.53D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00152 0.00284 0.01802 0.01887 Eigenvalues --- 0.02035 0.02120 0.02134 0.02161 0.02183 Eigenvalues --- 0.02419 0.03740 0.03995 0.04288 0.04316 Eigenvalues --- 0.05048 0.05055 0.05368 0.05749 0.06001 Eigenvalues --- 0.06138 0.06273 0.06435 0.06642 0.06757 Eigenvalues --- 0.06857 0.07128 0.08621 0.08627 0.09197 Eigenvalues --- 0.09251 0.09566 0.09607 0.09627 0.09819 Eigenvalues --- 0.10488 0.10527 0.10602 0.10641 0.12234 Eigenvalues --- 0.12581 0.12955 0.13067 0.15800 0.15999 Eigenvalues --- 0.17883 0.18919 0.19652 0.20372 0.20987 Eigenvalues --- 0.22470 0.25000 0.25391 0.32402 0.33640 Eigenvalues --- 0.36058 0.37044 0.37148 0.37207 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37256 0.37704 Eigenvalues --- 0.38326 0.39623 0.41145 0.41579 0.42681 Eigenvalues --- 0.44502 0.44672 0.45609 0.46077 0.46274 Eigenvalues --- 0.46556 0.46614 0.54752 0.83222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.99534517D-04. DidBck=F Rises=F RFO-DIIS coefs: 4.38035 -9.69304 5.82596 0.87921 -0.39249 Iteration 1 RMS(Cart)= 0.11584056 RMS(Int)= 0.00441696 Iteration 2 RMS(Cart)= 0.00678280 RMS(Int)= 0.00034802 Iteration 3 RMS(Cart)= 0.00002133 RMS(Int)= 0.00034788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53446 -0.00168 -0.00224 0.00094 -0.00123 2.53323 R2 2.84843 -0.00061 -0.00269 0.00031 -0.00267 2.84576 R3 2.80319 -0.00358 -0.00376 -0.00216 -0.00592 2.79727 R4 2.83280 -0.00030 -0.00036 0.00059 0.00060 2.83341 R5 2.05274 0.00046 -0.00177 0.00114 -0.00064 2.05210 R6 2.90892 0.00116 0.00328 -0.00050 0.00307 2.91199 R7 2.09871 0.00046 0.00247 -0.00007 0.00240 2.10111 R8 2.09972 -0.00034 -0.00648 0.00219 -0.00430 2.09543 R9 2.90120 0.00087 -0.00065 0.00129 0.00053 2.90173 R10 2.09906 -0.00183 -0.00178 -0.00132 -0.00311 2.09595 R11 2.09210 -0.00005 0.00052 -0.00027 0.00026 2.09236 R12 2.89714 0.00166 0.00145 0.00051 0.00164 2.89878 R13 2.09381 -0.00076 -0.00189 -0.00050 -0.00239 2.09142 R14 2.09811 -0.00145 0.00166 -0.00231 -0.00065 2.09746 R15 2.08385 0.00163 0.00325 0.00030 0.00355 2.08741 R16 2.09268 0.00063 -0.00066 0.00116 0.00051 2.09319 R17 2.53451 -0.00170 -0.00231 0.00088 -0.00136 2.53315 R18 2.84855 -0.00063 -0.00289 0.00036 -0.00281 2.84574 R19 2.83290 -0.00031 -0.00050 0.00059 0.00043 2.83333 R20 2.05264 0.00047 -0.00167 0.00111 -0.00056 2.05209 R21 2.90902 0.00115 0.00305 -0.00043 0.00290 2.91192 R22 2.09871 0.00047 0.00245 -0.00006 0.00239 2.10110 R23 2.09963 -0.00034 -0.00635 0.00215 -0.00420 2.09543 R24 2.90127 0.00086 -0.00069 0.00131 0.00052 2.90179 R25 2.09902 -0.00182 -0.00176 -0.00132 -0.00308 2.09594 R26 2.09206 -0.00006 0.00064 -0.00030 0.00033 2.09239 R27 2.89728 0.00162 0.00128 0.00056 0.00152 2.89881 R28 2.09377 -0.00077 -0.00171 -0.00055 -0.00226 2.09151 R29 2.09807 -0.00143 0.00163 -0.00228 -0.00065 2.09741 R30 2.08374 0.00164 0.00349 0.00024 0.00373 2.08747 R31 2.09263 0.00064 -0.00064 0.00118 0.00054 2.09316 A1 2.10570 -0.00010 -0.00393 -0.00194 -0.00513 2.10058 A2 2.13404 0.00044 0.00846 -0.00167 0.00642 2.14045 A3 2.04344 -0.00034 -0.00454 0.00361 -0.00129 2.04215 A4 2.14029 0.00051 -0.01975 0.00557 -0.01276 2.12753 A5 2.14220 -0.00183 0.00055 -0.00325 -0.00336 2.13884 A6 2.00064 0.00131 0.01886 -0.00224 0.01597 2.01661 A7 2.02022 0.00060 -0.01064 0.00254 -0.00613 2.01409 A8 1.89660 -0.00097 -0.01276 0.00248 -0.01037 1.88623 A9 1.90556 0.00009 0.01375 -0.00422 0.00884 1.91441 A10 1.90938 -0.00028 -0.00729 0.00129 -0.00600 1.90338 A11 1.90941 -0.00054 0.00197 -0.00224 -0.00087 1.90854 A12 1.81102 0.00117 0.01688 -0.00010 0.01683 1.82785 A13 2.00914 -0.00097 0.00206 -0.00227 0.00099 2.01013 A14 1.89789 0.00030 -0.00460 0.00248 -0.00241 1.89548 A15 1.90336 0.00008 0.00197 -0.00148 0.00010 1.90346 A16 1.89893 0.00066 0.00581 0.00087 0.00627 1.90520 A17 1.88829 0.00060 0.00209 0.00054 0.00233 1.89062 A18 1.86068 -0.00066 -0.00826 -0.00001 -0.00808 1.85260 A19 1.96330 -0.00040 0.01099 -0.00300 0.00834 1.97164 A20 1.90708 0.00034 0.00295 0.00034 0.00323 1.91032 A21 1.91371 -0.00001 -0.00425 0.00111 -0.00320 1.91052 A22 1.91067 0.00040 0.00228 -0.00026 0.00197 1.91264 A23 1.90657 -0.00002 -0.00849 0.00223 -0.00633 1.90025 A24 1.85961 -0.00030 -0.00455 -0.00027 -0.00481 1.85480 A25 1.90782 0.00065 -0.00074 0.00261 0.00201 1.90983 A26 1.93837 -0.00028 -0.00072 0.00034 -0.00047 1.93789 A27 1.89245 0.00051 0.01153 -0.00070 0.01093 1.90338 A28 1.91955 0.00049 -0.00571 0.00298 -0.00279 1.91676 A29 1.92897 -0.00066 0.00666 -0.00507 0.00180 1.93077 A30 1.87648 -0.00075 -0.01116 -0.00036 -0.01151 1.86497 A31 2.13421 0.00044 0.00807 -0.00158 0.00614 2.14035 A32 2.04368 -0.00034 -0.00498 0.00374 -0.00159 2.04209 A33 2.10529 -0.00010 -0.00309 -0.00217 -0.00455 2.10074 A34 2.13989 0.00051 -0.01921 0.00548 -0.01239 2.12750 A35 2.14237 -0.00183 0.00027 -0.00319 -0.00352 2.13885 A36 2.00087 0.00131 0.01858 -0.00222 0.01577 2.01663 A37 2.02007 0.00059 -0.01038 0.00247 -0.00603 2.01404 A38 1.89656 -0.00097 -0.01261 0.00242 -0.01028 1.88628 A39 1.90572 0.00010 0.01344 -0.00414 0.00865 1.91437 A40 1.90924 -0.00027 -0.00714 0.00135 -0.00578 1.90346 A41 1.90955 -0.00055 0.00178 -0.00225 -0.00104 1.90851 A42 1.81108 0.00117 0.01682 -0.00009 0.01678 1.82786 A43 2.00896 -0.00097 0.00270 -0.00242 0.00146 2.01042 A44 1.89780 0.00030 -0.00452 0.00243 -0.00237 1.89544 A45 1.90349 0.00008 0.00163 -0.00138 -0.00012 1.90336 A46 1.89888 0.00066 0.00572 0.00088 0.00621 1.90510 A47 1.88847 0.00060 0.00183 0.00062 0.00214 1.89061 A48 1.86069 -0.00066 -0.00836 0.00001 -0.00816 1.85254 A49 1.96303 -0.00041 0.01213 -0.00340 0.00910 1.97213 A50 1.90729 0.00034 0.00238 0.00052 0.00283 1.91012 A51 1.91362 -0.00001 -0.00421 0.00113 -0.00315 1.91046 A52 1.91094 0.00040 0.00163 -0.00006 0.00153 1.91247 A53 1.90648 -0.00001 -0.00842 0.00221 -0.00629 1.90018 A54 1.85961 -0.00030 -0.00464 -0.00022 -0.00485 1.85476 A55 1.90723 0.00066 0.00065 0.00222 0.00302 1.91025 A56 1.93861 -0.00027 -0.00134 0.00049 -0.00096 1.93765 A57 1.89255 0.00050 0.01141 -0.00066 0.01086 1.90341 A58 1.91996 0.00047 -0.00637 0.00312 -0.00330 1.91666 A59 1.92879 -0.00065 0.00674 -0.00502 0.00193 1.93072 A60 1.87650 -0.00075 -0.01129 -0.00033 -0.01161 1.86488 D1 -0.00089 0.00049 0.05005 -0.01503 0.03523 0.03434 D2 3.12868 0.00042 0.03180 -0.00706 0.02466 -3.12984 D3 3.13893 0.00045 0.04983 -0.01616 0.03389 -3.11036 D4 -0.01468 0.00038 0.03159 -0.00819 0.02333 0.00865 D5 0.66668 -0.00056 0.01797 -0.00328 0.01475 0.68143 D6 2.78777 0.00031 0.00987 0.00241 0.01229 2.80006 D7 -1.43733 -0.00045 0.00283 0.00175 0.00465 -1.43268 D8 -2.47323 -0.00052 0.01814 -0.00220 0.01600 -2.45723 D9 -0.35214 0.00035 0.01004 0.00349 0.01354 -0.33860 D10 1.70594 -0.00041 0.00299 0.00283 0.00590 1.71185 D11 -1.83614 0.00001 0.19007 0.01167 0.20173 -1.63442 D12 1.30310 -0.00003 0.19076 0.01034 0.20110 1.50420 D13 1.30374 -0.00003 0.18986 0.01057 0.20043 1.50417 D14 -1.84020 -0.00007 0.19055 0.00924 0.19980 -1.64040 D15 -0.35239 0.00010 -0.15585 0.04038 -0.11540 -0.46779 D16 1.80343 -0.00061 -0.18169 0.04592 -0.13576 1.66767 D17 -2.51548 0.00031 -0.16171 0.04493 -0.11686 -2.63234 D18 2.80033 0.00019 -0.13846 0.03302 -0.10542 2.69491 D19 -1.32704 -0.00053 -0.16429 0.03856 -0.12578 -1.45282 D20 0.63724 0.00039 -0.14431 0.03757 -0.10688 0.53036 D21 -0.00239 -0.00077 0.18495 -0.04514 0.13989 0.13750 D22 2.13279 -0.00036 0.19048 -0.04368 0.14692 2.27971 D23 -2.12787 -0.00094 0.17927 -0.04314 0.13607 -1.99180 D24 -2.15149 0.00031 0.21410 -0.05135 0.16272 -1.98877 D25 -0.01632 0.00072 0.21962 -0.04990 0.16976 0.15345 D26 2.00621 0.00014 0.20842 -0.04935 0.15891 2.16512 D27 2.15870 -0.00064 0.19699 -0.05073 0.14642 2.30512 D28 -1.98931 -0.00023 0.20251 -0.04927 0.15346 -1.83585 D29 0.03322 -0.00081 0.19130 -0.04873 0.14261 0.17582 D30 0.65361 -0.00001 -0.12458 0.02777 -0.09669 0.55692 D31 2.77939 0.00047 -0.11189 0.02567 -0.08621 2.69318 D32 -1.47163 0.00029 -0.11813 0.02617 -0.09197 -1.56360 D33 -1.48101 -0.00023 -0.12456 0.02545 -0.09908 -1.58010 D34 0.64477 0.00025 -0.11188 0.02335 -0.08860 0.55616 D35 2.67693 0.00007 -0.11812 0.02385 -0.09436 2.58257 D36 2.78721 -0.00012 -0.11900 0.02471 -0.09410 2.69311 D37 -1.37019 0.00036 -0.10631 0.02261 -0.08362 -1.45381 D38 0.66197 0.00018 -0.11255 0.02311 -0.08937 0.57260 D39 -0.97121 0.00015 0.02049 -0.00421 0.01612 -0.95508 D40 -3.10363 -0.00025 0.02554 -0.00825 0.01720 -3.08644 D41 1.11035 0.00078 0.03860 -0.00653 0.03200 1.14234 D42 -3.09495 -0.00030 0.00740 -0.00244 0.00490 -3.09005 D43 1.05581 -0.00070 0.01246 -0.00648 0.00598 1.06179 D44 -1.01340 0.00033 0.02551 -0.00476 0.02078 -0.99262 D45 1.15809 -0.00015 0.01641 -0.00323 0.01314 1.17122 D46 -0.97434 -0.00055 0.02146 -0.00727 0.01421 -0.96013 D47 -3.04355 0.00048 0.03452 -0.00556 0.02901 -3.01454 D48 3.13876 0.00045 0.04999 -0.01605 0.03414 -3.11028 D49 -0.01454 0.00038 0.03161 -0.00832 0.02320 0.00865 D50 -0.00041 0.00049 0.04927 -0.01468 0.03479 0.03438 D51 3.12948 0.00042 0.03089 -0.00695 0.02384 -3.12987 D52 -2.47060 -0.00052 0.01371 -0.00098 0.01277 -2.45783 D53 -0.34923 0.00034 0.00531 0.00472 0.01003 -0.33920 D54 1.70908 -0.00042 -0.00234 0.00420 0.00194 1.71103 D55 0.66869 -0.00056 0.01442 -0.00229 0.01217 0.68086 D56 2.79006 0.00030 0.00602 0.00341 0.00943 2.79949 D57 -1.43481 -0.00046 -0.00163 0.00289 0.00135 -1.43347 D58 -0.35583 0.00010 -0.15196 0.03916 -0.11274 -0.46857 D59 1.79964 -0.00061 -0.17734 0.04468 -0.13266 1.66698 D60 -2.51913 0.00031 -0.15750 0.04371 -0.11388 -2.63301 D61 2.79659 0.00019 -0.13443 0.03202 -0.10241 2.69418 D62 -1.33112 -0.00052 -0.15981 0.03754 -0.12233 -1.45345 D63 0.63330 0.00040 -0.13997 0.03657 -0.10355 0.52975 D64 0.00118 -0.00077 0.18286 -0.04450 0.13841 0.13959 D65 2.13611 -0.00035 0.18878 -0.04316 0.14574 2.28184 D66 -2.12451 -0.00093 0.17733 -0.04256 0.13469 -1.98982 D67 -2.14764 0.00031 0.21154 -0.05062 0.16089 -1.98676 D68 -0.01272 0.00072 0.21746 -0.04928 0.16821 0.15549 D69 2.00985 0.00014 0.20600 -0.04868 0.15717 2.16702 D70 2.16248 -0.00064 0.19451 -0.05004 0.14462 2.30710 D71 -1.98578 -0.00023 0.20044 -0.04870 0.15195 -1.83383 D72 0.03679 -0.00081 0.18898 -0.04810 0.14090 0.17769 D73 0.65242 -0.00002 -0.12663 0.02836 -0.09817 0.55425 D74 2.77851 0.00046 -0.11439 0.02637 -0.08802 2.69049 D75 -1.47245 0.00028 -0.12105 0.02704 -0.09403 -1.56648 D76 -1.48193 -0.00024 -0.12711 0.02618 -0.10090 -1.58284 D77 0.64416 0.00024 -0.11487 0.02420 -0.09075 0.55340 D78 2.67638 0.00006 -0.12153 0.02486 -0.09677 2.57962 D79 2.78620 -0.00012 -0.12125 0.02537 -0.09569 2.69051 D80 -1.37089 0.00035 -0.10901 0.02339 -0.08554 -1.45643 D81 0.66133 0.00018 -0.11566 0.02405 -0.09155 0.56978 D82 -0.97285 0.00015 0.02553 -0.00565 0.01972 -0.95313 D83 -3.10547 -0.00025 0.03088 -0.00970 0.02108 -3.08439 D84 1.10834 0.00078 0.04444 -0.00814 0.03623 1.14457 D85 -3.09687 -0.00029 0.01286 -0.00398 0.00881 -3.08806 D86 1.05370 -0.00069 0.01821 -0.00804 0.01017 1.06387 D87 -1.01567 0.00034 0.03177 -0.00647 0.02532 -0.99036 D88 1.15607 -0.00014 0.02229 -0.00493 0.01732 1.17339 D89 -0.97654 -0.00054 0.02764 -0.00899 0.01868 -0.95787 D90 -3.04592 0.00049 0.04120 -0.00742 0.03383 -3.01209 Item Value Threshold Converged? Maximum Force 0.003581 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.397792 0.001800 NO RMS Displacement 0.116002 0.001200 NO Predicted change in Energy=-1.195424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.951135 0.265609 0.150724 2 6 0 -0.746169 0.261493 0.738143 3 6 0 0.035348 1.523095 0.951945 4 6 0 -0.259624 2.660319 -0.045188 5 6 0 -1.441056 2.407825 -0.992985 6 6 0 -2.545036 1.552302 -0.358658 7 6 0 -2.753558 -0.964516 -0.033821 8 6 0 -2.709408 -1.694649 -1.157148 9 6 0 -3.558876 -2.916229 -1.341923 10 6 0 -3.963552 -3.642206 -0.044374 11 6 0 -3.603002 -2.907799 1.255089 12 6 0 -3.639440 -1.381082 1.110479 13 1 0 -0.279879 -0.646609 1.108490 14 1 0 -0.167231 1.883616 1.984039 15 1 0 -0.444176 3.592871 0.526177 16 1 0 -1.864405 3.376524 -1.320481 17 1 0 -3.339546 1.355892 -1.100505 18 1 0 -2.075746 -1.433165 -1.999355 19 1 0 -4.477504 -2.617569 -1.892510 20 1 0 -5.057261 -3.825015 -0.067627 21 1 0 -4.295779 -3.220748 2.059504 22 1 0 -3.315969 -0.907662 2.054658 23 1 0 1.120768 1.296636 0.940399 24 1 0 0.643770 2.847908 -0.657267 25 1 0 -1.077009 1.901235 -1.911016 26 1 0 -3.019491 2.090610 0.485168 27 1 0 -4.672219 -1.032378 0.913823 28 1 0 -2.587568 -3.213231 1.582942 29 1 0 -3.484939 -4.640465 -0.024346 30 1 0 -3.044932 -3.629920 -2.017250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340530 0.000000 3 C 2.483816 1.499374 0.000000 4 C 2.938406 2.569962 1.540961 0.000000 5 C 2.481399 2.843662 2.597165 1.535530 0.000000 6 C 1.505911 2.470847 2.894290 2.559116 1.533970 7 C 1.480253 2.475608 3.864963 4.399917 3.743707 8 C 2.475503 3.357517 4.726080 5.118949 4.297204 9 C 3.864831 4.726088 6.155313 6.607910 5.740424 10 C 4.399875 5.118862 6.607888 7.310329 6.623120 11 C 3.744170 4.298039 5.741281 6.623658 6.163093 12 C 2.546192 3.347791 4.686517 5.393667 4.859349 13 H 2.131327 1.085925 2.198066 3.502451 3.885112 14 H 3.026765 2.125726 1.111859 2.174756 3.280258 15 H 3.671861 3.351748 2.166840 1.109130 2.169321 16 H 3.442348 3.897666 3.494020 2.171323 1.106732 17 H 2.163787 3.362133 3.953532 3.507298 2.173106 18 H 2.743028 3.483322 4.680424 4.886070 4.021047 19 H 4.343968 5.397424 6.752914 7.004228 5.940012 20 H 5.140905 5.994525 7.454963 8.067056 7.265090 21 H 4.614703 5.145068 6.518389 7.436883 7.010561 22 H 2.619981 3.115125 4.284376 5.145978 4.878103 23 H 3.335145 2.144267 1.108853 2.176349 3.396418 24 H 3.748954 3.250946 2.171376 1.107228 2.157053 25 H 2.773110 3.133090 3.094652 2.173854 1.109930 26 H 2.140997 2.928764 3.141973 2.867527 2.185639 27 H 3.109886 4.137491 5.356592 5.833242 5.090318 28 H 3.815576 4.022205 5.450746 6.524471 6.288574 29 H 5.143225 5.666695 7.164847 7.981512 7.402304 30 H 4.590386 5.293353 6.697597 7.156401 6.330553 6 7 8 9 10 6 C 0.000000 7 C 2.546247 0.000000 8 C 3.347730 1.340487 0.000000 9 C 4.686411 2.483717 1.499332 0.000000 10 C 5.393874 2.938404 2.569848 1.540921 0.000000 11 C 4.859627 2.481772 2.844140 2.597401 1.535563 12 C 3.458443 1.505901 2.470914 2.894381 2.559573 13 H 3.481188 2.743178 3.483405 4.680547 4.885913 14 H 3.354393 4.344273 5.397564 6.753058 7.004371 15 H 3.059488 5.139711 5.993557 7.453827 8.065846 16 H 2.171669 4.614186 5.143685 6.516934 7.436224 17 H 1.104608 2.620208 3.115458 4.284554 5.146433 18 H 3.438769 2.131287 1.085917 2.198038 3.502232 19 H 4.845096 3.026433 2.125724 1.111854 2.174772 20 H 5.942349 3.672961 3.352303 2.166768 1.109126 21 H 5.629797 3.442534 3.897743 3.493632 2.171245 22 H 3.531269 2.163628 3.361988 3.953493 3.507567 23 H 3.897567 4.590459 5.293178 6.697484 7.156273 24 H 3.454888 5.144425 5.668201 7.166329 7.982771 25 H 2.164872 3.814080 4.020376 5.448990 6.522746 26 H 1.107667 3.110285 4.137818 5.357017 5.834110 27 H 3.581157 2.141004 2.929189 3.142740 2.869068 28 H 5.146059 2.774562 3.135128 3.096205 2.173824 29 H 6.272602 3.748013 3.250003 2.171282 1.107246 30 H 5.464087 3.335155 2.144207 1.108855 2.176294 11 12 13 14 15 11 C 0.000000 12 C 1.533983 0.000000 13 H 4.022141 3.438910 0.000000 14 H 5.940837 4.845369 2.679798 0.000000 15 H 7.264173 5.940651 4.282439 2.263540 0.000000 16 H 7.010635 5.629843 4.959458 4.003627 2.339658 17 H 4.878247 3.531206 4.272146 4.456062 4.004165 18 H 3.885675 3.481225 3.674576 5.523667 5.856737 19 H 3.279690 3.353982 5.523653 7.339397 7.790208 20 H 2.169270 3.061202 5.857380 7.791675 8.755467 21 H 1.106779 2.171589 4.863956 6.565450 7.975672 22 H 2.173073 1.104642 3.190803 4.208417 5.553220 23 H 6.331690 5.464309 2.401305 1.758599 2.809507 24 H 7.404077 6.273371 4.022770 2.926445 1.771761 25 H 6.287422 5.144812 4.030427 3.999932 3.033483 26 H 5.090910 3.581620 3.922547 3.228753 2.981730 27 H 2.185610 1.107655 4.413543 5.472047 6.278499 28 H 1.109902 2.164815 3.483974 5.656568 7.213453 29 H 2.157087 3.454747 5.244674 7.589758 8.794154 30 H 3.397220 3.897871 5.129903 7.395306 8.087129 16 17 18 19 20 16 H 0.000000 17 H 2.511450 0.000000 18 H 4.861958 3.191232 0.000000 19 H 6.563890 4.208398 2.680050 0.000000 20 H 7.976599 5.555104 4.282751 2.263680 0.000000 21 H 7.801274 5.643197 4.959672 4.001908 2.338734 22 H 5.643833 3.883206 4.271924 4.455680 4.005888 23 H 4.283546 4.905425 5.129490 7.395067 8.087983 24 H 2.647684 4.276608 5.246385 7.591094 8.796439 25 H 1.773471 2.464427 3.481882 5.655378 7.213213 26 H 2.499633 1.776684 4.413672 5.472303 6.281140 27 H 5.684572 3.396671 3.922870 3.228971 2.985016 28 H 7.237244 5.351938 4.032797 4.000680 3.032827 29 H 8.281196 6.093894 4.021599 2.927000 1.771730 30 H 7.139284 5.077946 2.401119 1.758601 2.808659 21 22 23 24 25 21 H 0.000000 22 H 2.512054 0.000000 23 H 7.141298 5.077906 0.000000 24 H 8.283030 6.094127 2.277392 0.000000 25 H 7.236036 5.350646 3.650525 2.330055 0.000000 26 H 5.684890 3.397181 4.240209 3.911284 3.090436 27 H 2.498650 1.776646 6.243693 6.766439 5.432434 28 H 1.773458 2.463479 5.873969 7.224783 6.375523 29 H 2.648677 4.276052 7.575779 8.574530 7.221599 30 H 4.283919 4.905566 7.097301 7.577488 5.871770 26 27 28 29 30 26 H 0.000000 27 H 3.559257 0.000000 28 H 5.433452 3.090244 0.000000 29 H 6.766359 3.912555 2.329302 0.000000 30 H 6.243974 4.241046 3.652970 2.277383 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.733992 -0.095159 0.102480 2 6 0 1.345209 -1.004227 -0.670197 3 6 0 2.829798 -1.210044 -0.628255 4 6 0 3.655179 0.016893 -0.194743 5 6 0 2.833406 1.210945 0.311991 6 6 0 1.538244 0.789753 1.017836 7 6 0 -0.733987 0.095066 0.102548 8 6 0 -1.345082 1.004566 -0.669640 9 6 0 -2.829609 1.210492 -0.627547 10 6 0 -3.655071 -0.016921 -0.195681 11 6 0 -2.833909 -1.210884 0.312353 12 6 0 -1.538133 -0.790351 1.017493 13 1 0 0.801595 -1.652916 -1.350578 14 1 0 3.041675 -2.053341 0.064701 15 1 0 4.366956 -0.296897 0.595877 16 1 0 3.451210 1.817585 1.001312 17 1 0 0.962251 1.685953 1.309756 18 1 0 -0.801404 1.653578 -1.349649 19 1 0 -3.041491 2.052976 0.066389 20 1 0 -4.368384 0.296414 0.593728 21 1 0 -3.452109 -1.816155 1.002596 22 1 0 -0.962075 -1.686918 1.308282 23 1 0 3.186267 -1.561753 -1.617590 24 1 0 4.273242 0.356791 -1.048218 25 1 0 2.578252 1.873146 -0.541432 26 1 0 1.764301 0.235593 1.949893 27 1 0 -1.763439 -0.237016 1.950208 28 1 0 -2.579598 -1.874369 -0.540288 29 1 0 -4.271538 -0.356853 -1.050320 30 1 0 -3.185944 1.563405 -1.616505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2672469 0.4794505 0.4478061 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.3285107324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000315 0.000017 0.000052 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.775311327760E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9998 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 -0.000728348 -0.002080739 0.000588595 2 6 -0.000102869 0.002004818 0.000154419 3 6 0.001550963 -0.001010930 0.000825176 4 6 -0.000394608 0.001157715 0.000556319 5 6 0.000018590 0.001277624 -0.001155606 6 6 0.001299369 -0.001914277 0.000034132 7 6 0.001057171 0.001906998 -0.000676434 8 6 -0.001657247 -0.000981275 0.000570126 9 6 0.000791386 -0.000371262 -0.001832713 10 6 -0.001332514 -0.000149005 0.000191861 11 6 -0.000333028 -0.001087578 0.001287034 12 6 0.001846543 0.000057182 -0.001388484 13 1 -0.000297794 -0.000533834 -0.000146664 14 1 -0.000812294 -0.000154544 -0.000036006 15 1 0.000324786 -0.000845699 -0.000675724 16 1 0.000316078 -0.000355098 -0.000458926 17 1 -0.001395421 0.000077034 -0.000081257 18 1 0.000406086 0.000474578 0.000097453 19 1 -0.000114127 0.000700328 0.000435378 20 1 0.001122418 -0.000009293 0.000046903 21 1 0.000641866 -0.000193789 0.000050611 22 1 -0.000451102 0.000994386 0.000872893 23 1 -0.000106609 -0.000253758 -0.000932872 24 1 0.000176912 0.000539174 0.000535739 25 1 -0.000209570 0.000295602 0.000892276 26 1 -0.000439224 0.000459500 -0.000124396 27 1 -0.000421817 0.000044912 0.000478527 28 1 -0.000777966 0.000292835 -0.000467455 29 1 -0.000657797 -0.000248842 -0.000320570 30 1 0.000680169 -0.000092763 0.000679664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080739 RMS 0.000831711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001548202 RMS 0.000392690 Search for a local minimum. Step number 28 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 27 28 DE= 4.83D-04 DEPred=-1.20D-03 R=-4.04D-01 Trust test=-4.04D-01 RLast= 9.52D-01 DXMaxT set to 7.50D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00077 0.00282 0.01886 0.01928 Eigenvalues --- 0.02118 0.02129 0.02136 0.02194 0.02243 Eigenvalues --- 0.02427 0.03786 0.04002 0.04287 0.04341 Eigenvalues --- 0.05027 0.05032 0.05601 0.05749 0.06038 Eigenvalues --- 0.06129 0.06206 0.06429 0.06755 0.06789 Eigenvalues --- 0.07094 0.08500 0.08677 0.08818 0.09278 Eigenvalues --- 0.09347 0.09592 0.09629 0.09756 0.10050 Eigenvalues --- 0.10476 0.10570 0.10574 0.11053 0.12243 Eigenvalues --- 0.12710 0.12960 0.13019 0.15996 0.16809 Eigenvalues --- 0.18366 0.19768 0.19885 0.21320 0.22324 Eigenvalues --- 0.24908 0.25000 0.26664 0.33280 0.33640 Eigenvalues --- 0.36325 0.37035 0.37181 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37465 0.37906 Eigenvalues --- 0.38447 0.40969 0.41437 0.41668 0.43755 Eigenvalues --- 0.44382 0.44581 0.45610 0.46148 0.46311 Eigenvalues --- 0.46592 0.49732 0.61730 1.45694 Eigenvalue 1 is 7.74D-06 Eigenvector: D11 D12 D13 D14 D25 1 0.23124 0.23046 0.22980 0.22902 0.17345 D68 D24 D67 D26 D69 1 0.17185 0.16688 0.16501 0.16351 0.16171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-6.88867705D-05. Rare condition: small coef for last iteration: -0.300D+01 DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.14376031 RMS(Int)= 0.27609749 Iteration 2 RMS(Cart)= 0.14172618 RMS(Int)= 0.17446797 Iteration 3 RMS(Cart)= 0.13344947 RMS(Int)= 0.08777486 Iteration 4 RMS(Cart)= 0.11134369 RMS(Int)= 0.03627857 Iteration 5 RMS(Cart)= 0.12354150 RMS(Int)= 0.01670703 Iteration 6 RMS(Cart)= 0.01153856 RMS(Int)= 0.01603720 Iteration 7 RMS(Cart)= 0.00005943 RMS(Int)= 0.01603717 Iteration 8 RMS(Cart)= 0.00000038 RMS(Int)= 0.01603717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53323 -0.00034 0.00000 0.00498 0.01442 2.54765 R2 2.84576 -0.00001 0.00000 0.01317 0.03012 2.87588 R3 2.79727 -0.00155 0.00000 0.02892 0.02892 2.82619 R4 2.83341 -0.00052 0.00000 -0.00447 -0.01153 2.82188 R5 2.05210 0.00027 0.00000 0.00449 0.00449 2.05659 R6 2.91199 0.00075 0.00000 -0.01289 -0.02976 2.88224 R7 2.10111 0.00006 0.00000 -0.01321 -0.01321 2.08789 R8 2.09543 -0.00004 0.00000 0.02190 0.02190 2.11732 R9 2.90173 0.00082 0.00000 -0.00163 -0.01109 2.89065 R10 2.09595 -0.00111 0.00000 0.01378 0.01378 2.10974 R11 2.09236 -0.00006 0.00000 -0.00126 -0.00126 2.09110 R12 2.89878 0.00129 0.00000 -0.00717 0.00079 2.89958 R13 2.09142 -0.00030 0.00000 0.01180 0.01180 2.10322 R14 2.09746 -0.00094 0.00000 0.00191 0.00191 2.09937 R15 2.08741 0.00104 0.00000 -0.01740 -0.01740 2.07001 R16 2.09319 0.00032 0.00000 -0.00194 -0.00194 2.09125 R17 2.53315 -0.00030 0.00000 0.00589 0.01568 2.54884 R18 2.84574 -0.00002 0.00000 0.01392 0.03044 2.87618 R19 2.83333 -0.00050 0.00000 -0.00350 -0.00982 2.82350 R20 2.05209 0.00028 0.00000 0.00409 0.00409 2.05617 R21 2.91192 0.00076 0.00000 -0.01195 -0.02848 2.88344 R22 2.10110 0.00007 0.00000 -0.01318 -0.01318 2.08792 R23 2.09543 -0.00004 0.00000 0.02139 0.02139 2.11682 R24 2.90179 0.00081 0.00000 -0.00159 -0.01147 2.89032 R25 2.09594 -0.00111 0.00000 0.01365 0.01365 2.10959 R26 2.09239 -0.00007 0.00000 -0.00169 -0.00169 2.09071 R27 2.89881 0.00127 0.00000 -0.00652 0.00093 2.89974 R28 2.09151 -0.00031 0.00000 0.01107 0.01107 2.10258 R29 2.09741 -0.00093 0.00000 0.00195 0.00195 2.09936 R30 2.08747 0.00104 0.00000 -0.01835 -0.01835 2.06912 R31 2.09316 0.00032 0.00000 -0.00212 -0.00212 2.09104 A1 2.10058 -0.00016 0.00000 0.02821 0.00845 2.10902 A2 2.14045 0.00051 0.00000 -0.03430 -0.02442 2.11603 A3 2.04215 -0.00035 0.00000 0.00610 0.01598 2.05813 A4 2.12753 0.00055 0.00000 0.08038 0.03538 2.16291 A5 2.13884 -0.00085 0.00000 0.01059 0.03263 2.17147 A6 2.01661 0.00030 0.00000 -0.09011 -0.06809 1.94852 A7 2.01409 0.00020 0.00000 0.04521 -0.02906 1.98504 A8 1.88623 -0.00057 0.00000 0.04778 0.07468 1.96091 A9 1.91441 0.00010 0.00000 -0.05134 -0.03230 1.88210 A10 1.90338 0.00002 0.00000 0.02967 0.04978 1.95317 A11 1.90854 -0.00026 0.00000 0.00058 0.02082 1.92936 A12 1.82785 0.00055 0.00000 -0.08358 -0.09190 1.73595 A13 2.01013 -0.00032 0.00000 0.00546 -0.06868 1.94145 A14 1.89548 0.00019 0.00000 0.01301 0.03119 1.92668 A15 1.90346 -0.00007 0.00000 -0.00478 0.01896 1.92242 A16 1.90520 0.00021 0.00000 -0.03605 -0.01826 1.88694 A17 1.89062 0.00027 0.00000 -0.01318 0.01405 1.90467 A18 1.85260 -0.00029 0.00000 0.03872 0.02765 1.88024 A19 1.97164 -0.00025 0.00000 -0.04411 -0.08294 1.88870 A20 1.91032 0.00021 0.00000 -0.01716 -0.00214 1.90818 A21 1.91052 -0.00008 0.00000 0.01616 0.02363 1.93415 A22 1.91264 0.00023 0.00000 -0.00986 0.00216 1.91480 A23 1.90025 0.00004 0.00000 0.03444 0.04385 1.94410 A24 1.85480 -0.00014 0.00000 0.02512 0.01903 1.87383 A25 1.90983 0.00024 0.00000 -0.01160 -0.02086 1.88897 A26 1.93789 -0.00010 0.00000 0.00401 0.01220 1.95010 A27 1.90338 0.00020 0.00000 -0.05532 -0.05895 1.84442 A28 1.91676 0.00044 0.00000 0.02052 0.02373 1.94049 A29 1.93077 -0.00044 0.00000 -0.01320 -0.01371 1.91706 A30 1.86497 -0.00038 0.00000 0.05615 0.05518 1.92015 A31 2.14035 0.00052 0.00000 -0.03267 -0.02321 2.11714 A32 2.04209 -0.00036 0.00000 0.00779 0.01726 2.05935 A33 2.10074 -0.00017 0.00000 0.02487 0.00595 2.10669 A34 2.12750 0.00054 0.00000 0.07798 0.03484 2.16234 A35 2.13885 -0.00085 0.00000 0.01167 0.03273 2.17158 A36 2.01663 0.00031 0.00000 -0.08875 -0.06770 1.94893 A37 2.01404 0.00019 0.00000 0.04431 -0.02808 1.98596 A38 1.88628 -0.00057 0.00000 0.04734 0.07379 1.96007 A39 1.91437 0.00011 0.00000 -0.05009 -0.03169 1.88268 A40 1.90346 0.00002 0.00000 0.02843 0.04776 1.95121 A41 1.90851 -0.00026 0.00000 0.00164 0.02172 1.93023 A42 1.82786 0.00055 0.00000 -0.08325 -0.09139 1.73647 A43 2.01042 -0.00032 0.00000 0.00275 -0.07077 1.93965 A44 1.89544 0.00019 0.00000 0.01284 0.03084 1.92628 A45 1.90336 -0.00007 0.00000 -0.00351 0.01995 1.92331 A46 1.90510 0.00021 0.00000 -0.03561 -0.01814 1.88695 A47 1.89061 0.00027 0.00000 -0.01221 0.01495 1.90556 A48 1.85254 -0.00029 0.00000 0.03917 0.02818 1.88072 A49 1.97213 -0.00025 0.00000 -0.04806 -0.08736 1.88477 A50 1.91012 0.00021 0.00000 -0.01502 0.00032 1.91044 A51 1.91046 -0.00008 0.00000 0.01591 0.02339 1.93386 A52 1.91247 0.00022 0.00000 -0.00754 0.00453 1.91700 A53 1.90018 0.00004 0.00000 0.03422 0.04382 1.94401 A54 1.85476 -0.00014 0.00000 0.02532 0.01907 1.87383 A55 1.91025 0.00025 0.00000 -0.01708 -0.02643 1.88382 A56 1.93765 -0.00009 0.00000 0.00676 0.01516 1.95281 A57 1.90341 0.00020 0.00000 -0.05495 -0.05893 1.84448 A58 1.91666 0.00043 0.00000 0.02322 0.02646 1.94313 A59 1.93072 -0.00044 0.00000 -0.01391 -0.01473 1.91599 A60 1.86488 -0.00037 0.00000 0.05673 0.05581 1.92069 D1 0.03434 0.00026 0.00000 -0.17286 -0.17696 -0.14262 D2 -3.12984 0.00019 0.00000 -0.12605 -0.12676 3.02659 D3 -3.11036 0.00025 0.00000 -0.17062 -0.17398 2.99885 D4 0.00865 0.00018 0.00000 -0.12381 -0.12377 -0.11513 D5 0.68143 -0.00034 0.00000 -0.08515 -0.08750 0.59393 D6 2.80006 0.00032 0.00000 -0.06459 -0.06393 2.73613 D7 -1.43268 -0.00007 0.00000 -0.02748 -0.02621 -1.45889 D8 -2.45723 -0.00033 0.00000 -0.08719 -0.09032 -2.54755 D9 -0.33860 0.00033 0.00000 -0.06663 -0.06674 -0.40535 D10 1.71185 -0.00007 0.00000 -0.02953 -0.02903 1.68282 D11 -1.63442 0.00002 0.00000 -1.01267 -1.01331 -2.64773 D12 1.50420 0.00001 0.00000 -1.01391 -1.01395 0.49026 D13 1.50417 0.00001 0.00000 -1.01046 -1.01042 0.49375 D14 -1.64040 0.00000 0.00000 -1.01170 -1.01106 -2.65145 D15 -0.46779 0.00006 0.00000 0.61829 0.61509 0.14730 D16 1.66767 -0.00022 0.00000 0.72473 0.72108 2.38875 D17 -2.63234 0.00018 0.00000 0.62532 0.63342 -1.99892 D18 2.69491 0.00014 0.00000 0.57351 0.56947 -3.01881 D19 -1.45282 -0.00014 0.00000 0.67995 0.67547 -0.77735 D20 0.53036 0.00026 0.00000 0.58054 0.58780 1.11816 D21 0.13750 -0.00047 0.00000 -0.77465 -0.76036 -0.62286 D22 2.27971 -0.00026 0.00000 -0.80793 -0.80782 1.47189 D23 -1.99180 -0.00054 0.00000 -0.75755 -0.74527 -2.73707 D24 -1.98877 0.00013 0.00000 -0.89190 -0.87950 -2.86826 D25 0.15345 0.00033 0.00000 -0.92518 -0.92696 -0.77352 D26 2.16512 0.00005 0.00000 -0.87480 -0.86441 1.30071 D27 2.30512 -0.00039 0.00000 -0.80897 -0.80786 1.49726 D28 -1.83585 -0.00019 0.00000 -0.84225 -0.85533 -2.69118 D29 0.17582 -0.00047 0.00000 -0.79187 -0.79277 -0.61695 D30 0.55692 0.00003 0.00000 0.54905 0.53792 1.09484 D31 2.69318 0.00030 0.00000 0.49361 0.48649 -3.10351 D32 -1.56360 0.00020 0.00000 0.52323 0.52212 -1.04148 D33 -1.58010 -0.00016 0.00000 0.55612 0.55681 -1.02329 D34 0.55616 0.00011 0.00000 0.50067 0.50537 1.06154 D35 2.58257 0.00001 0.00000 0.53030 0.54100 3.12357 D36 2.69311 -0.00008 0.00000 0.53649 0.52630 -3.06377 D37 -1.45381 0.00020 0.00000 0.48104 0.47487 -0.97894 D38 0.57260 0.00010 0.00000 0.51067 0.51050 1.08309 D39 -0.95508 0.00022 0.00000 -0.10491 -0.09064 -1.04573 D40 -3.08644 -0.00010 0.00000 -0.11557 -0.10733 3.08942 D41 1.14234 0.00035 0.00000 -0.18913 -0.18240 0.95994 D42 -3.09005 -0.00005 0.00000 -0.04527 -0.03633 -3.12638 D43 1.06179 -0.00037 0.00000 -0.05593 -0.05302 1.00876 D44 -0.99262 0.00009 0.00000 -0.12949 -0.12809 -1.12071 D45 1.17122 -0.00003 0.00000 -0.08920 -0.08672 1.08451 D46 -0.96013 -0.00035 0.00000 -0.09986 -0.10341 -1.06354 D47 -3.01454 0.00011 0.00000 -0.17342 -0.17848 3.09017 D48 -3.11028 0.00024 0.00000 -0.17216 -0.17557 2.99733 D49 0.00865 0.00018 0.00000 -0.12299 -0.12268 -0.11402 D50 0.03438 0.00025 0.00000 -0.17085 -0.17493 -0.14055 D51 -3.12987 0.00019 0.00000 -0.12168 -0.12204 3.03128 D52 -2.45783 -0.00032 0.00000 -0.06970 -0.07272 -2.53055 D53 -0.33920 0.00032 0.00000 -0.04762 -0.04762 -0.38682 D54 1.71103 -0.00006 0.00000 -0.00795 -0.00749 1.70353 D55 0.68086 -0.00033 0.00000 -0.07101 -0.07341 0.60746 D56 2.79949 0.00032 0.00000 -0.04893 -0.04831 2.75119 D57 -1.43347 -0.00007 0.00000 -0.00926 -0.00818 -1.44165 D58 -0.46857 0.00007 0.00000 0.60407 0.60150 0.13292 D59 1.66698 -0.00022 0.00000 0.70795 0.70472 2.37170 D60 -2.63301 0.00018 0.00000 0.60933 0.61757 -2.01545 D61 2.69418 0.00014 0.00000 0.55708 0.55350 -3.03551 D62 -1.45345 -0.00014 0.00000 0.66096 0.65672 -0.79673 D63 0.52975 0.00026 0.00000 0.56234 0.56956 1.09931 D64 0.13959 -0.00046 0.00000 -0.76674 -0.75247 -0.61287 D65 2.28184 -0.00026 0.00000 -0.80148 -0.80139 1.48045 D66 -1.98982 -0.00054 0.00000 -0.74998 -0.73779 -2.72761 D67 -1.98676 0.00013 0.00000 -0.88184 -0.86942 -2.85617 D68 0.15549 0.00034 0.00000 -0.91658 -0.91834 -0.76285 D69 2.16702 0.00006 0.00000 -0.86508 -0.85474 1.31227 D70 2.30710 -0.00039 0.00000 -0.79919 -0.79781 1.50930 D71 -1.83383 -0.00018 0.00000 -0.83393 -0.84673 -2.68057 D72 0.17769 -0.00046 0.00000 -0.78243 -0.78313 -0.60544 D73 0.55425 0.00003 0.00000 0.55705 0.54612 1.10036 D74 2.69049 0.00030 0.00000 0.50340 0.49634 -3.09635 D75 -1.56648 0.00020 0.00000 0.53434 0.53339 -1.03309 D76 -1.58284 -0.00016 0.00000 0.56593 0.56667 -1.01617 D77 0.55340 0.00011 0.00000 0.51228 0.51689 1.07030 D78 2.57962 0.00001 0.00000 0.54323 0.55394 3.13356 D79 2.69051 -0.00007 0.00000 0.54500 0.53497 -3.05770 D80 -1.45643 0.00020 0.00000 0.49135 0.48520 -0.97123 D81 0.56978 0.00010 0.00000 0.52229 0.52225 1.09203 D82 -0.95313 0.00020 0.00000 -0.12453 -0.11008 -1.06322 D83 -3.08439 -0.00012 0.00000 -0.13681 -0.12846 3.07033 D84 1.14457 0.00034 0.00000 -0.21230 -0.20544 0.93913 D85 -3.08806 -0.00005 0.00000 -0.06659 -0.05747 3.13765 D86 1.06387 -0.00037 0.00000 -0.07886 -0.07585 0.98801 D87 -0.99036 0.00008 0.00000 -0.15435 -0.15283 -1.14319 D88 1.17339 -0.00003 0.00000 -0.11191 -0.10940 1.06399 D89 -0.95787 -0.00035 0.00000 -0.12418 -0.12778 -1.08565 D90 -3.01209 0.00010 0.00000 -0.19967 -0.20476 3.06634 Item Value Threshold Converged? Maximum Force 0.001548 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 2.107296 0.001800 NO RMS Displacement 0.595061 0.001200 NO Predicted change in Energy=-7.079590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055916 0.341808 0.142327 2 6 0 -1.165204 0.544409 1.133850 3 6 0 -0.223935 1.702544 1.184826 4 6 0 -0.490694 2.757914 0.116505 5 6 0 -0.959014 2.116775 -1.190969 6 6 0 -2.290087 1.401497 -0.924559 7 6 0 -2.843474 -0.926538 0.054368 8 6 0 -3.279619 -1.399846 -1.130951 9 6 0 -3.912931 -2.741168 -1.310419 10 6 0 -4.195230 -3.468854 0.000685 11 6 0 -3.108712 -3.178836 1.037368 12 6 0 -3.137274 -1.676005 1.346067 13 1 0 -1.024861 -0.124456 1.980799 14 1 0 -0.157450 2.145821 2.194685 15 1 0 -1.282670 3.466421 0.458841 16 1 0 -1.105906 2.909598 -1.958148 17 1 0 -2.697454 0.967944 -1.844335 18 1 0 -3.190879 -0.867835 -2.075942 19 1 0 -4.807699 -2.699240 -1.957249 20 1 0 -5.174965 -3.141199 0.423767 21 1 0 -3.316306 -3.758628 1.964035 22 1 0 -2.426481 -1.418482 2.138111 23 1 0 0.818261 1.302168 1.090426 24 1 0 0.426876 3.345655 -0.076119 25 1 0 -0.192850 1.414177 -1.582802 26 1 0 -3.016912 2.111620 -0.486261 27 1 0 -4.159989 -1.373756 1.641216 28 1 0 -2.111963 -3.496722 0.663718 29 1 0 -4.250473 -4.560191 -0.172382 30 1 0 -3.240813 -3.353905 -1.964331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348159 0.000000 3 C 2.508897 1.493273 0.000000 4 C 2.878915 2.527758 1.525214 0.000000 5 C 2.476162 2.814184 2.521177 1.529664 0.000000 6 C 1.521848 2.497401 2.968017 2.482237 1.534390 7 C 1.495556 2.479024 3.879690 4.372027 3.789961 8 C 2.480333 3.657897 4.932024 5.159576 4.213720 9 C 3.881200 4.931477 6.291384 6.632324 5.686783 10 C 4.372400 5.154746 6.626971 7.246354 6.564480 11 C 3.782118 4.201081 5.671997 6.553397 6.134344 12 C 2.586483 2.977304 4.464095 5.308093 5.056338 13 H 2.158809 1.088301 2.147786 3.474045 3.884271 14 H 3.327282 2.169207 1.104866 2.191927 3.479368 15 H 3.234393 3.001265 2.181568 1.116424 2.155962 16 H 3.450806 3.893339 3.480394 2.169258 1.112974 17 H 2.179551 3.375908 3.979165 3.452343 2.183775 18 H 2.769854 4.049760 5.103157 5.024328 3.830443 19 H 4.607440 5.774420 7.089375 7.260683 6.212372 20 H 4.683910 5.492368 6.968053 7.538988 6.930217 21 H 4.660556 4.881862 6.324107 7.339126 7.073276 22 H 2.686837 2.540138 3.937101 5.027569 5.072896 23 H 3.175229 2.123728 1.120440 2.186569 3.004506 24 H 3.903213 3.441762 2.171026 1.106562 2.161881 25 H 2.756276 3.013663 2.782784 2.186774 1.110938 26 H 2.109708 2.917144 3.280335 2.676340 2.175221 27 H 3.101121 3.592425 5.016417 5.732292 5.518272 28 H 3.874185 4.177095 5.555950 6.484476 6.023330 29 H 5.380030 6.105904 7.568149 8.232500 7.513527 30 H 4.415913 5.394787 6.677307 7.017647 5.977711 6 7 8 9 10 6 C 0.000000 7 C 2.585398 0.000000 8 C 2.978136 1.348787 0.000000 9 C 4.465890 2.509833 1.494133 0.000000 10 C 5.310929 2.879844 2.529771 1.525849 0.000000 11 C 5.049629 2.471737 2.809915 2.520005 1.529492 12 C 3.917204 1.522007 2.496427 2.965322 2.478635 13 H 3.517163 2.768000 4.048894 5.101004 5.015685 14 H 3.851213 4.608153 5.777504 7.090278 7.255473 15 H 2.681902 4.679508 5.495071 6.970130 7.535978 16 H 2.178293 4.667473 4.896999 6.342720 7.352932 17 H 1.095400 2.686160 2.540524 3.939538 5.033151 18 H 2.699439 2.159248 1.088080 2.148665 3.476551 19 H 4.921469 3.323741 2.169382 1.104878 2.191102 20 H 5.547665 3.236824 3.006957 2.181778 1.116349 21 H 6.001999 3.448352 3.891547 3.480407 2.170534 22 H 4.165433 2.181256 3.378604 3.981380 3.449796 23 H 3.705653 4.410085 5.387766 6.670592 7.006089 24 H 3.446954 5.381808 6.113147 7.576730 8.234519 25 H 2.198146 3.896804 4.201314 5.583913 6.509261 26 H 1.106641 3.090754 3.579810 5.003163 5.724268 27 H 4.216843 2.109811 2.908719 3.262361 2.661207 28 H 5.152368 2.740851 2.996856 2.776970 2.186410 29 H 6.320649 3.903139 3.442265 2.172074 1.106354 30 H 4.959723 3.182002 2.124705 1.120175 2.187559 11 12 13 14 15 11 C 0.000000 12 C 1.534475 0.000000 13 H 3.815984 2.696753 0.000000 14 H 6.196878 4.919945 2.439735 0.000000 15 H 6.915820 5.538165 3.908609 2.454233 0.000000 16 H 7.074841 6.006002 4.972661 4.327696 2.486591 17 H 5.066470 4.166842 4.315385 4.914539 3.680845 18 H 3.878166 3.516554 4.658475 6.043348 5.371421 19 H 3.476248 3.840472 6.037184 7.895441 7.501913 20 H 2.155765 2.673876 5.361758 7.500945 7.668887 21 H 1.112639 2.179738 4.296302 6.700305 7.655235 22 H 2.185388 1.094933 1.914102 4.225631 5.290608 23 H 5.958467 4.957936 2.495019 1.697985 3.081689 24 H 7.503947 6.320036 4.287205 2.633931 1.795360 25 H 6.038485 5.176595 3.969746 3.847852 3.093173 26 H 5.506250 4.209277 3.880037 3.919842 2.395057 27 H 2.174426 1.106532 3.391916 5.358551 5.753633 28 H 1.110933 2.198153 3.780036 6.164599 7.015345 29 H 2.162234 3.444332 5.892071 8.205269 8.580956 30 H 3.009700 3.712789 5.559122 7.553246 7.498196 16 17 18 19 20 16 H 0.000000 17 H 2.513166 0.000000 18 H 4.316247 1.914992 0.000000 19 H 6.720293 4.232508 2.445862 0.000000 20 H 7.670913 5.307297 3.918332 2.449377 0.000000 21 H 8.045784 6.101405 4.969288 4.327010 2.491637 22 H 6.103732 4.650627 4.318073 4.907394 3.668909 23 H 3.947158 4.591816 5.550495 7.546590 7.490441 24 H 2.466090 4.305988 5.902621 8.214632 8.585440 25 H 1.791882 2.557452 3.799861 6.193322 7.042672 26 H 2.540702 1.804000 3.381494 5.339953 5.751300 27 H 6.374165 4.446530 3.874583 3.889137 2.374071 28 H 6.994804 5.154257 3.947257 3.843492 3.092887 29 H 8.299097 5.980599 4.287164 2.638065 1.795443 30 H 6.617351 4.357524 2.489075 1.698166 3.080455 21 22 23 24 25 21 H 0.000000 22 H 2.509657 0.000000 23 H 6.593140 4.362102 0.000000 24 H 8.285197 5.978417 2.385341 0.000000 25 H 7.006707 5.182495 2.860251 2.526808 0.000000 26 H 6.368155 4.438193 4.224891 3.681132 3.108722 27 H 2.550221 1.803873 5.678637 6.801575 5.822805 28 H 1.791608 2.567458 5.638940 7.335611 5.731211 29 H 2.465653 4.305306 7.852006 9.186363 7.358442 30 H 3.949881 4.608582 6.891055 7.867744 5.671882 26 27 28 29 30 26 H 0.000000 27 H 4.240357 0.000000 28 H 5.796109 3.107555 0.000000 29 H 6.792146 3.667518 2.530465 0.000000 30 H 5.666285 4.214955 2.863798 2.384454 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.746679 -0.036025 0.184334 2 6 0 1.387729 -1.188614 -0.095176 3 6 0 2.864656 -1.295247 -0.287995 4 6 0 3.622777 -0.017904 0.058307 5 6 0 2.816563 1.225245 -0.321786 6 6 0 1.525170 1.231240 0.506841 7 6 0 -0.746957 0.039667 0.187667 8 6 0 -1.390972 1.190256 -0.096257 9 6 0 -2.869692 1.292947 -0.284077 10 6 0 -3.623522 0.009992 0.053533 11 6 0 -2.806783 -1.225906 -0.327045 12 6 0 -1.525619 -1.225802 0.517485 13 1 0 0.894649 -2.149045 -0.232449 14 1 0 3.291960 -2.178713 0.219577 15 1 0 3.831633 0.025502 1.154162 16 1 0 3.413835 2.135987 -0.092607 17 1 0 0.933253 2.131842 0.310748 18 1 0 -0.899759 2.149952 -0.243266 19 1 0 -3.298404 2.169259 0.234613 20 1 0 -3.836984 -0.038620 1.148205 21 1 0 -3.399988 -2.142567 -0.113023 22 1 0 -0.931647 -2.128393 0.340267 23 1 0 3.051486 -1.586734 -1.353600 24 1 0 4.594270 0.004094 -0.471028 25 1 0 2.599005 1.236914 -1.411151 26 1 0 1.769850 1.165892 1.584114 27 1 0 -1.784425 -1.146622 1.590408 28 1 0 -2.575634 -1.226799 -1.413665 29 1 0 -4.592066 -0.015763 -0.480581 30 1 0 -3.061202 1.594715 -1.345704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2684825 0.5026609 0.4313332 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 403.5400692445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000226 0.000021 -0.003941 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.416859863765E-02 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9999 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 -0.006455103 -0.010092080 0.003806937 2 6 -0.003035504 0.002056601 -0.001750033 3 6 0.011468699 -0.001769801 0.002825298 4 6 0.001776832 0.007126134 -0.000627717 5 6 -0.003282870 0.006047803 -0.007331215 6 6 0.010289937 -0.010388572 0.012414303 7 6 0.003532909 0.011525703 -0.003238347 8 6 -0.001358912 0.000407751 0.004338588 9 6 0.002978483 -0.006509523 -0.009056870 10 6 -0.004327863 -0.005412201 0.001509645 11 6 -0.001428559 -0.003345851 0.009586017 12 6 0.004330878 0.001875395 -0.018840407 13 1 -0.002943110 -0.005281072 -0.002657212 14 1 -0.007034521 0.002878124 0.001413407 15 1 0.005100108 -0.001276835 0.001002994 16 1 0.001579594 -0.003623369 0.000627088 17 1 -0.002820163 0.000392004 -0.002982219 18 1 0.004521816 0.004292938 0.001912277 19 1 -0.005063915 0.004334719 0.003762179 20 1 0.001907450 -0.002980521 -0.004048967 21 1 0.002755034 0.001056531 -0.002548501 22 1 0.000559141 0.000994335 0.003948541 23 1 -0.002083162 -0.000433267 -0.004903232 24 1 -0.000941364 0.001659409 0.002060077 25 1 -0.003310121 0.001630332 0.000752699 26 1 -0.004180003 0.001328269 -0.004777828 27 1 0.000271174 0.001080847 0.006609739 28 1 -0.002625687 0.001759528 0.001948821 29 1 -0.002709706 0.000461311 -0.000539434 30 1 0.002528509 0.000205358 0.004783371 ------------------------------------------------------------------- Cartesian Forces: Max 0.018840407 RMS 0.004942840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011364610 RMS 0.002544686 Search for a local minimum. Step number 29 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 25 27 29 26 DE= 4.18D-03 DEPred=-7.08D-05 R=-5.90D+01 Trust test=-5.90D+01 RLast= 4.45D+00 DXMaxT set to 3.75D-01 ITU= -1 -1 -1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65107. Iteration 1 RMS(Cart)= 0.14089756 RMS(Int)= 0.11067230 Iteration 2 RMS(Cart)= 0.12201609 RMS(Int)= 0.02902623 Iteration 3 RMS(Cart)= 0.08780799 RMS(Int)= 0.00349135 Iteration 4 RMS(Cart)= 0.00329022 RMS(Int)= 0.00270266 Iteration 5 RMS(Cart)= 0.00000459 RMS(Int)= 0.00270266 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00270266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54765 -0.00588 -0.00892 0.00000 -0.01033 2.53733 R2 2.87588 -0.00342 -0.01911 0.00000 -0.02170 2.85417 R3 2.82619 -0.01136 -0.01727 0.00000 -0.01727 2.80893 R4 2.82188 0.00652 0.00693 0.00000 0.00801 2.82988 R5 2.05659 0.00080 -0.00206 0.00000 -0.00206 2.05453 R6 2.88224 0.00393 0.01918 0.00000 0.02192 2.90416 R7 2.08789 0.00202 0.00796 0.00000 0.00796 2.09586 R8 2.11732 -0.00137 -0.01326 0.00000 -0.01326 2.10407 R9 2.89065 0.00609 0.00696 0.00000 0.00829 2.89894 R10 2.10974 -0.00412 -0.00894 0.00000 -0.00894 2.10079 R11 2.09110 -0.00026 0.00084 0.00000 0.00084 2.09194 R12 2.89958 0.00283 -0.00086 0.00000 -0.00221 2.89736 R13 2.10322 -0.00322 -0.00744 0.00000 -0.00744 2.09578 R14 2.09937 -0.00358 -0.00156 0.00000 -0.00156 2.09781 R15 2.07001 0.00340 0.01072 0.00000 0.01072 2.08073 R16 2.09125 0.00171 0.00171 0.00000 0.00171 2.09296 R17 2.54884 -0.00646 -0.00968 0.00000 -0.01114 2.53770 R18 2.87618 -0.00339 -0.01927 0.00000 -0.02180 2.85438 R19 2.82350 0.00614 0.00589 0.00000 0.00685 2.83035 R20 2.05617 0.00081 -0.00182 0.00000 -0.00182 2.05435 R21 2.88344 0.00378 0.01842 0.00000 0.02111 2.90455 R22 2.08792 0.00206 0.00794 0.00000 0.00794 2.09586 R23 2.11682 -0.00139 -0.01296 0.00000 -0.01296 2.10386 R24 2.89032 0.00629 0.00721 0.00000 0.00862 2.89894 R25 2.10959 -0.00408 -0.00886 0.00000 -0.00886 2.10073 R26 2.09071 -0.00024 0.00109 0.00000 0.00109 2.09180 R27 2.89974 0.00297 -0.00091 0.00000 -0.00219 2.89754 R28 2.10258 -0.00319 -0.00702 0.00000 -0.00702 2.09556 R29 2.09936 -0.00351 -0.00158 0.00000 -0.00158 2.09778 R30 2.06912 0.00345 0.01127 0.00000 0.01127 2.08040 R31 2.09104 0.00181 0.00182 0.00000 0.00182 2.09286 A1 2.10902 -0.00038 -0.00365 0.00000 -0.00019 2.10884 A2 2.11603 0.00139 0.01419 0.00000 0.01246 2.12850 A3 2.05813 -0.00100 -0.01054 0.00000 -0.01228 2.04585 A4 2.16291 0.00076 -0.01617 0.00000 -0.00890 2.15401 A5 2.17147 -0.00680 -0.02251 0.00000 -0.02607 2.14540 A6 1.94852 0.00602 0.03880 0.00000 0.03524 1.98377 A7 1.98504 0.00182 0.02167 0.00000 0.03438 2.01942 A8 1.96091 -0.00141 -0.04713 0.00000 -0.05143 1.90948 A9 1.88210 -0.00025 0.01762 0.00000 0.01385 1.89595 A10 1.95317 -0.00245 -0.03158 0.00000 -0.03490 1.91827 A11 1.92936 -0.00154 -0.01351 0.00000 -0.01715 1.91222 A12 1.73595 0.00409 0.05766 0.00000 0.05905 1.79500 A13 1.94145 -0.00458 0.04349 0.00000 0.05639 1.99784 A14 1.92668 -0.00093 -0.01835 0.00000 -0.02161 1.90507 A15 1.92242 0.00184 -0.01262 0.00000 -0.01651 1.90591 A16 1.88694 0.00304 0.01051 0.00000 0.00690 1.89384 A17 1.90467 0.00270 -0.00922 0.00000 -0.01348 1.89118 A18 1.88024 -0.00195 -0.01681 0.00000 -0.01476 1.86549 A19 1.88870 0.00041 0.04930 0.00000 0.05594 1.94464 A20 1.90818 0.00100 0.00124 0.00000 -0.00125 1.90693 A21 1.93415 0.00010 -0.01434 0.00000 -0.01571 1.91843 A22 1.91480 0.00125 -0.00128 0.00000 -0.00307 1.91173 A23 1.94410 -0.00210 -0.02588 0.00000 -0.02774 1.91636 A24 1.87383 -0.00059 -0.01100 0.00000 -0.00987 1.86396 A25 1.88897 0.00371 0.01351 0.00000 0.01501 1.90398 A26 1.95010 -0.00127 -0.00687 0.00000 -0.00819 1.94191 A27 1.84442 0.00136 0.03559 0.00000 0.03623 1.88065 A28 1.94049 -0.00032 -0.01332 0.00000 -0.01396 1.92652 A29 1.91706 -0.00136 0.00776 0.00000 0.00810 1.92516 A30 1.92015 -0.00199 -0.03516 0.00000 -0.03502 1.88513 A31 2.11714 0.00125 0.01353 0.00000 0.01186 2.12901 A32 2.05935 -0.00089 -0.01126 0.00000 -0.01292 2.04642 A33 2.10669 -0.00036 -0.00227 0.00000 0.00106 2.10775 A34 2.16234 0.00101 -0.01598 0.00000 -0.00902 2.15332 A35 2.17158 -0.00688 -0.02250 0.00000 -0.02589 2.14568 A36 1.94893 0.00585 0.03864 0.00000 0.03525 1.98418 A37 1.98596 0.00182 0.02099 0.00000 0.03338 2.01935 A38 1.96007 -0.00146 -0.04659 0.00000 -0.05082 1.90924 A39 1.88268 -0.00026 0.01732 0.00000 0.01367 1.89635 A40 1.95121 -0.00235 -0.03034 0.00000 -0.03353 1.91768 A41 1.93023 -0.00158 -0.01404 0.00000 -0.01764 1.91259 A42 1.73647 0.00408 0.05735 0.00000 0.05870 1.79517 A43 1.93965 -0.00457 0.04468 0.00000 0.05749 1.99714 A44 1.92628 -0.00098 -0.01814 0.00000 -0.02138 1.90490 A45 1.92331 0.00187 -0.01317 0.00000 -0.01702 1.90629 A46 1.88695 0.00307 0.01047 0.00000 0.00694 1.89390 A47 1.90556 0.00271 -0.00976 0.00000 -0.01403 1.89152 A48 1.88072 -0.00197 -0.01713 0.00000 -0.01508 1.86564 A49 1.88477 0.00036 0.05190 0.00000 0.05865 1.94342 A50 1.91044 0.00104 -0.00021 0.00000 -0.00275 1.90769 A51 1.93386 0.00009 -0.01420 0.00000 -0.01559 1.91827 A52 1.91700 0.00131 -0.00266 0.00000 -0.00446 1.91254 A53 1.94401 -0.00213 -0.02588 0.00000 -0.02778 1.91622 A54 1.87383 -0.00060 -0.01101 0.00000 -0.00984 1.86398 A55 1.88382 0.00366 0.01674 0.00000 0.01829 1.90211 A56 1.95281 -0.00124 -0.00859 0.00000 -0.00995 1.94286 A57 1.84448 0.00133 0.03559 0.00000 0.03628 1.88076 A58 1.94313 -0.00032 -0.01492 0.00000 -0.01558 1.92755 A59 1.91599 -0.00123 0.00839 0.00000 0.00878 1.92478 A60 1.92069 -0.00205 -0.03552 0.00000 -0.03539 1.88531 D1 -0.14262 0.00090 0.10627 0.00000 0.10719 -0.03543 D2 3.02659 0.00181 0.07738 0.00000 0.07739 3.10397 D3 2.99885 0.00053 0.10454 0.00000 0.10539 3.10424 D4 -0.11513 0.00145 0.07565 0.00000 0.07559 -0.03954 D5 0.59393 -0.00163 0.04522 0.00000 0.04583 0.63975 D6 2.73613 -0.00031 0.03320 0.00000 0.03318 2.76931 D7 -1.45889 -0.00257 0.00851 0.00000 0.00845 -1.45044 D8 -2.54755 -0.00128 0.04686 0.00000 0.04754 -2.50001 D9 -0.40535 0.00005 0.03484 0.00000 0.03489 -0.37045 D10 1.68282 -0.00222 0.01014 0.00000 0.01016 1.69298 D11 -2.64773 0.00118 0.54676 0.00000 0.54682 -2.10091 D12 0.49026 0.00084 0.54716 0.00000 0.54717 1.03742 D13 0.49375 0.00082 0.54509 0.00000 0.54508 1.03883 D14 -2.65145 0.00048 0.54549 0.00000 0.54543 -2.10602 D15 0.14730 0.00159 -0.34950 0.00000 -0.34993 -0.20263 D16 2.38875 -0.00150 -0.41436 0.00000 -0.41378 1.97497 D17 -1.99892 0.00253 -0.36079 0.00000 -0.36217 -2.36109 D18 -3.01881 0.00060 -0.32338 0.00000 -0.32341 2.94096 D19 -0.77735 -0.00248 -0.38824 0.00000 -0.38727 -1.16463 D20 1.11816 0.00155 -0.33467 0.00000 -0.33566 0.78250 D21 -0.62286 -0.00006 0.42596 0.00000 0.42508 -0.19778 D22 1.47189 0.00016 0.45570 0.00000 0.45650 1.92838 D23 -2.73707 -0.00167 0.41730 0.00000 0.41594 -2.32113 D24 -2.86826 0.00250 0.49896 0.00000 0.49743 -2.37083 D25 -0.77352 0.00272 0.52871 0.00000 0.52885 -0.24467 D26 1.30071 0.00088 0.49031 0.00000 0.48829 1.78900 D27 1.49726 -0.00024 0.45443 0.00000 0.45489 1.95215 D28 -2.69118 -0.00003 0.48418 0.00000 0.48631 -2.20487 D29 -0.61695 -0.00186 0.44577 0.00000 0.44575 -0.17120 D30 1.09484 -0.00324 -0.29989 0.00000 -0.29888 0.79596 D31 -3.10351 -0.00091 -0.26956 0.00000 -0.26895 2.91073 D32 -1.04148 -0.00096 -0.29058 0.00000 -0.29096 -1.33244 D33 -1.02329 -0.00124 -0.31281 0.00000 -0.31304 -1.33633 D34 1.06154 0.00109 -0.28248 0.00000 -0.28311 0.77843 D35 3.12357 0.00104 -0.30350 0.00000 -0.30512 2.81845 D36 -3.06377 -0.00208 -0.29358 0.00000 -0.29206 2.92736 D37 -0.97894 0.00024 -0.26325 0.00000 -0.26213 -1.24106 D38 1.08309 0.00020 -0.28428 0.00000 -0.28414 0.79895 D39 -1.04573 0.00044 0.04953 0.00000 0.04726 -0.99846 D40 3.08942 -0.00028 0.05772 0.00000 0.05648 -3.13729 D41 0.95994 0.00338 0.10505 0.00000 0.10405 1.06399 D42 -3.12638 -0.00174 0.01749 0.00000 0.01596 -3.11042 D43 1.00876 -0.00246 0.02569 0.00000 0.02518 1.03394 D44 -1.12071 0.00120 0.07302 0.00000 0.07275 -1.04797 D45 1.08451 -0.00049 0.04706 0.00000 0.04663 1.13114 D46 -1.06354 -0.00121 0.05526 0.00000 0.05586 -1.00768 D47 3.09017 0.00245 0.10258 0.00000 0.10342 -3.08959 D48 2.99733 0.00053 0.10549 0.00000 0.10633 3.10367 D49 -0.11402 0.00141 0.07497 0.00000 0.07486 -0.03916 D50 -0.14055 0.00088 0.10510 0.00000 0.10600 -0.03456 D51 3.03128 0.00176 0.07457 0.00000 0.07453 3.10580 D52 -2.53055 -0.00130 0.03668 0.00000 0.03733 -2.49322 D53 -0.38682 0.00001 0.02375 0.00000 0.02379 -0.36302 D54 1.70353 -0.00232 -0.00232 0.00000 -0.00230 1.70123 D55 0.60746 -0.00163 0.03710 0.00000 0.03770 0.64515 D56 2.75119 -0.00032 0.02418 0.00000 0.02416 2.77535 D57 -1.44165 -0.00266 -0.00190 0.00000 -0.00193 -1.44358 D58 0.13292 0.00157 -0.34175 0.00000 -0.34224 -0.20931 D59 2.37170 -0.00142 -0.40497 0.00000 -0.40446 1.96724 D60 -2.01545 0.00256 -0.35169 0.00000 -0.35308 -2.36853 D61 -3.03551 0.00060 -0.31418 0.00000 -0.31427 2.93341 D62 -0.79673 -0.00239 -0.37740 0.00000 -0.37649 -1.17322 D63 1.09931 0.00160 -0.32412 0.00000 -0.32512 0.77419 D64 -0.61287 -0.00003 0.42149 0.00000 0.42056 -0.19232 D65 1.48045 0.00020 0.45211 0.00000 0.45286 1.93331 D66 -2.72761 -0.00167 0.41310 0.00000 0.41171 -2.31590 D67 -2.85617 0.00251 0.49322 0.00000 0.49167 -2.36450 D68 -0.76285 0.00274 0.52384 0.00000 0.52398 -0.23887 D69 1.31227 0.00087 0.48482 0.00000 0.48282 1.79510 D70 1.50930 -0.00026 0.44869 0.00000 0.44909 1.95839 D71 -2.68057 -0.00002 0.47931 0.00000 0.48140 -2.19917 D72 -0.60544 -0.00190 0.44030 0.00000 0.44024 -0.16520 D73 1.10036 -0.00339 -0.30471 0.00000 -0.30376 0.79661 D74 -3.09635 -0.00099 -0.27534 0.00000 -0.27474 2.91210 D75 -1.03309 -0.00103 -0.29719 0.00000 -0.29760 -1.33069 D76 -1.01617 -0.00135 -0.31860 0.00000 -0.31887 -1.33504 D77 1.07030 0.00104 -0.28923 0.00000 -0.28985 0.78045 D78 3.13356 0.00100 -0.31108 0.00000 -0.31271 2.82085 D79 -3.05770 -0.00219 -0.29869 0.00000 -0.29722 2.92827 D80 -0.97123 0.00020 -0.26932 0.00000 -0.26819 -1.23943 D81 1.09203 0.00016 -0.29117 0.00000 -0.29106 0.80097 D82 -1.06322 0.00057 0.06077 0.00000 0.05850 -1.00472 D83 3.07033 -0.00016 0.06995 0.00000 0.06871 3.13904 D84 0.93913 0.00349 0.11838 0.00000 0.11737 1.05651 D85 3.13765 -0.00166 0.02972 0.00000 0.02816 -3.11738 D86 0.98801 -0.00239 0.03891 0.00000 0.03837 1.02638 D87 -1.14319 0.00126 0.08733 0.00000 0.08703 -1.05615 D88 1.06399 -0.00042 0.06019 0.00000 0.05977 1.12376 D89 -1.08565 -0.00115 0.06938 0.00000 0.06998 -1.01567 D90 3.06634 0.00250 0.11780 0.00000 0.11865 -3.09820 Item Value Threshold Converged? Maximum Force 0.011365 0.000450 NO RMS Force 0.002545 0.000300 NO Maximum Displacement 1.180026 0.001800 NO RMS Displacement 0.327252 0.001200 NO Predicted change in Energy=-3.068093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.008729 0.306136 0.150204 2 6 0 -0.927992 0.374894 0.943998 3 6 0 -0.076868 1.600133 1.074042 4 6 0 -0.337376 2.705647 0.038775 5 6 0 -1.233514 2.281503 -1.131847 6 6 0 -2.463850 1.507875 -0.643451 7 6 0 -2.803751 -0.941962 0.010082 8 6 0 -2.969053 -1.550673 -1.175456 9 6 0 -3.723466 -2.833403 -1.344987 10 6 0 -4.066171 -3.581687 -0.046888 11 6 0 -3.357751 -3.042213 1.202285 12 6 0 -3.423695 -1.511568 1.264175 13 1 0 -0.590283 -0.457934 1.555864 14 1 0 -0.177240 2.011429 2.099135 15 1 0 -0.807296 3.576443 0.545481 16 1 0 -1.559596 3.183624 -1.688456 17 1 0 -3.092068 1.208328 -1.496668 18 1 0 -2.566436 -1.154778 -2.104426 19 1 0 -4.648893 -2.642358 -1.925633 20 1 0 -5.163932 -3.534804 0.121962 21 1 0 -3.833145 -3.471572 2.107471 22 1 0 -2.913670 -1.140947 2.166669 23 1 0 0.993365 1.295763 1.033123 24 1 0 0.629503 3.055570 -0.371306 25 1 0 -0.654859 1.656828 -1.844090 26 1 0 -3.076121 2.142798 0.026364 27 1 0 -4.477762 -1.173998 1.303304 28 1 0 -2.298213 -3.373356 1.208635 29 1 0 -3.803876 -4.650868 -0.162447 30 1 0 -3.141886 -3.502159 -2.018785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342695 0.000000 3 C 2.501997 1.497509 0.000000 4 C 2.926344 2.569176 1.536816 0.000000 5 C 2.479251 2.835072 2.582255 1.534053 0.000000 6 C 1.510364 2.482438 2.942104 2.534163 1.533219 7 C 1.486419 2.474829 3.876873 4.403280 3.763027 8 C 2.475345 3.516507 4.832447 5.149402 4.207086 9 C 3.877193 4.831904 6.229415 6.637882 5.692763 10 C 4.403076 5.146315 6.634928 7.310391 6.601370 11 C 3.760077 4.200840 5.686124 6.596538 6.188902 12 C 2.558732 3.144803 4.573848 5.367669 4.992515 13 H 2.138147 1.087212 2.175175 3.517636 3.891279 14 H 3.171862 2.139210 1.109079 2.180061 3.409971 15 H 3.506364 3.228513 2.172258 1.111693 2.161472 16 H 3.444173 3.900987 3.512452 2.169242 1.109038 17 H 2.167893 3.366703 3.981644 3.491114 2.176930 18 H 2.743841 3.783819 4.887754 4.946200 3.811905 19 H 4.469136 5.584236 6.920996 7.144874 6.044776 20 H 4.970807 5.822772 7.290559 7.889600 7.130894 21 H 4.629306 4.958718 6.395294 7.393101 7.095713 22 H 2.641798 2.781297 4.093262 5.095243 5.041458 23 H 3.281993 2.132500 1.113425 2.178847 3.258492 24 H 3.845989 3.367765 2.169398 1.107009 2.156023 25 H 2.763067 3.080810 2.975362 2.178531 1.110112 26 H 2.127907 2.929504 3.222985 2.796011 2.180801 27 H 3.101058 3.889605 5.207324 5.813215 5.328751 28 H 3.839627 3.999614 5.448676 6.493668 6.211994 29 H 5.281306 5.895186 7.382039 8.134828 7.456827 30 H 4.526772 5.358260 6.707704 7.115875 6.154615 6 7 8 9 10 6 C 0.000000 7 C 2.558191 0.000000 8 C 3.145310 1.342890 0.000000 9 C 4.574437 2.501927 1.497757 0.000000 10 C 5.369074 2.926619 2.569504 1.537022 0.000000 11 C 4.990901 2.477764 2.833625 2.581849 1.534055 12 C 3.698294 1.510474 2.481941 2.940210 2.533190 13 H 3.494517 2.742839 3.783217 4.886167 4.940490 14 H 3.606097 4.470483 5.586210 6.921712 7.142279 15 H 2.904600 4.968749 5.824271 7.291367 7.887331 16 H 2.172060 4.631783 4.966216 6.403508 7.399128 17 H 1.101074 2.641433 2.780359 4.093563 5.098527 18 H 3.038864 2.138400 1.087115 2.175603 3.517465 19 H 4.862390 3.169052 2.139253 1.109081 2.179813 20 H 5.771040 3.507963 3.230722 2.172290 1.111659 21 H 5.851277 3.443490 3.900529 3.512657 2.169721 22 H 3.887849 2.168535 3.367602 3.981445 3.490745 23 H 3.848146 4.524612 5.355443 6.704768 7.110193 24 H 3.469619 5.283271 5.900317 7.387584 8.136817 25 H 2.176274 3.848298 4.011312 5.461467 6.504538 26 H 1.107545 3.096804 3.885558 5.202138 5.809930 27 H 3.877903 2.128045 2.926147 3.214970 2.790948 28 H 5.223416 2.757494 3.075076 2.973867 2.178398 29 H 6.321166 3.845257 3.366649 2.169803 1.106933 30 H 5.239438 3.284089 2.132926 1.113316 2.179221 11 12 13 14 15 11 C 0.000000 12 C 1.533314 0.000000 13 H 3.802946 3.037013 0.000000 14 H 6.038153 4.862935 2.561933 0.000000 15 H 7.123399 5.766274 4.164633 2.293487 0.000000 16 H 7.095829 5.851301 4.972537 4.198904 2.389714 17 H 5.042026 3.889738 4.284076 4.697978 3.872792 18 H 3.888821 3.494233 4.217641 5.779537 5.700967 19 H 3.407462 3.599260 5.776231 7.606061 7.716071 20 H 2.161489 2.902854 5.695741 7.716023 8.350417 21 H 1.108924 2.172651 4.461215 6.590070 7.827522 22 H 2.177626 1.100900 2.497542 4.174935 5.414686 23 H 6.146451 5.238789 2.420052 1.737492 2.946469 24 H 7.453680 6.321548 4.188863 2.800740 1.782189 25 H 6.218280 5.231299 4.004507 3.987842 3.068909 26 H 5.324138 3.873936 3.909293 3.566112 2.733567 27 H 2.180563 1.107494 3.960937 5.410617 6.050892 28 H 1.110098 2.176246 3.396656 5.855546 7.138789 29 H 2.156222 3.469148 5.555220 7.915393 8.784605 30 H 3.260896 3.849635 5.343791 7.493066 7.882409 16 17 18 19 20 16 H 0.000000 17 H 2.507398 0.000000 18 H 4.473085 2.495983 0.000000 19 H 6.598642 4.175583 2.565441 0.000000 20 H 7.836206 5.423088 4.167531 2.292241 0.000000 21 H 7.991854 5.953191 4.971134 4.197496 2.391075 22 H 5.949573 4.355566 4.285209 4.691713 3.869762 23 H 4.181940 4.806064 5.340557 7.489867 7.878889 24 H 2.558014 4.304514 5.562802 7.921097 8.788642 25 H 1.781538 2.502368 3.409843 5.868727 7.151932 26 H 2.514711 1.786928 3.959047 5.402002 6.050062 27 H 6.037813 3.928799 3.907193 3.551253 2.727601 28 H 7.206433 5.379656 3.996299 3.985435 3.069084 29 H 8.291246 6.051197 4.186309 2.803032 1.782201 30 H 6.878404 4.739597 2.418403 1.737528 2.944916 21 22 23 24 25 21 H 0.000000 22 H 2.506143 0.000000 23 H 6.868545 4.742089 0.000000 24 H 8.286323 6.050301 2.280732 0.000000 25 H 7.212269 5.386646 3.335470 2.403156 0.000000 26 H 6.035333 3.923045 4.276886 3.837049 3.097947 27 H 2.518147 1.786862 6.008822 6.839424 5.703880 28 H 1.781452 2.506045 5.715414 7.238703 6.109213 29 H 2.558149 4.305437 7.733391 8.893124 7.247845 30 H 4.183870 4.810969 7.030967 7.742181 5.729831 26 27 28 29 30 26 H 0.000000 27 H 3.820511 0.000000 28 H 5.694810 3.097834 0.000000 29 H 6.835142 3.832907 2.403940 0.000000 30 H 6.004373 4.270969 3.338355 2.281174 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.739777 -0.069218 0.150443 2 6 0 1.352788 -1.121732 -0.414588 3 6 0 2.841272 -1.274206 -0.475428 4 6 0 3.655094 -0.025898 -0.099631 5 6 0 2.827812 1.260752 0.016353 6 6 0 1.538863 1.027742 0.813270 7 6 0 -0.739927 0.071914 0.151567 8 6 0 -1.354695 1.122228 -0.416109 9 6 0 -2.843739 1.272608 -0.474487 10 6 0 -3.655142 0.021605 -0.101586 11 6 0 -2.823540 -1.262090 0.016271 12 6 0 -1.538648 -1.023179 0.818160 13 1 0 0.810686 -1.946554 -0.870466 14 1 0 3.150095 -2.131021 0.157465 15 1 0 4.168869 -0.203740 0.870044 16 1 0 3.435800 2.042871 0.514957 17 1 0 0.956830 1.959864 0.882203 18 1 0 -0.814243 1.945498 -0.876497 19 1 0 -3.152895 2.126264 0.162503 20 1 0 -4.171900 0.197547 0.866810 21 1 0 -3.429938 -2.047528 0.511327 22 1 0 -0.955225 -1.953551 0.895666 23 1 0 3.123017 -1.608587 -1.499402 24 1 0 4.445682 0.135084 -0.857605 25 1 0 2.580117 1.643639 -0.995771 26 1 0 1.778057 0.696468 1.842687 27 1 0 -1.783594 -0.685900 1.844214 28 1 0 -2.570026 -1.642470 -0.995341 29 1 0 -4.443136 -0.141630 -0.861665 30 1 0 -3.127693 1.610593 -1.496548 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2585656 0.4917061 0.4361451 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.4386593013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Lowest energy guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000220 -0.000013 -0.000697 Ang= 0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000176 -0.000043 0.003078 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.903878820657E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9998 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 -0.002949690 -0.004750655 0.001013633 2 6 -0.001547033 0.002350914 -0.000195135 3 6 0.005228279 -0.001459182 0.000739535 4 6 -0.001345500 0.002824782 0.000290463 5 6 -0.000435297 0.002554205 -0.002056180 6 6 0.005508623 -0.005018642 0.003429098 7 6 0.002167007 0.005106186 -0.000855109 8 6 -0.002135152 -0.000211925 0.001991371 9 6 0.002238978 -0.002857441 -0.003961247 10 6 -0.002675624 -0.000386212 0.001432956 11 6 -0.000919656 -0.001748871 0.002675056 12 6 0.003631754 -0.000383543 -0.007426438 13 1 -0.001155039 -0.002045710 -0.001344384 14 1 -0.002950063 0.000850372 0.000354162 15 1 0.001755024 -0.001434780 -0.000584125 16 1 0.001066391 -0.001483331 -0.000490121 17 1 -0.002207478 0.000521134 -0.000863902 18 1 0.001928558 0.001581905 0.000980178 19 1 -0.001732021 0.001932751 0.001638260 20 1 0.001958986 -0.000780768 -0.001014066 21 1 0.001695154 -0.000140441 -0.000730653 22 1 -0.000560472 0.001118090 0.002055825 23 1 -0.000764217 -0.000515134 -0.002380778 24 1 -0.000068575 0.001396316 0.001287800 25 1 -0.001198175 0.000726984 0.001196531 26 1 -0.002088636 0.000944233 -0.001463229 27 1 -0.000579924 0.000653949 0.002635705 28 1 -0.001583608 0.000879258 0.000053386 29 1 -0.001794954 -0.000295287 -0.000485728 30 1 0.001512360 0.000070842 0.002077135 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426438 RMS 0.002163871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005596914 RMS 0.001062572 Search for a local minimum. Step number 30 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 30 ITU= 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00085 0.00298 0.01483 0.01888 Eigenvalues --- 0.01973 0.02120 0.02126 0.02176 0.02187 Eigenvalues --- 0.02426 0.03733 0.03995 0.04313 0.04316 Eigenvalues --- 0.04922 0.05143 0.05214 0.05761 0.05916 Eigenvalues --- 0.06114 0.06151 0.06277 0.06453 0.06752 Eigenvalues --- 0.06862 0.07193 0.08502 0.08538 0.09033 Eigenvalues --- 0.09102 0.09461 0.09558 0.09579 0.09812 Eigenvalues --- 0.10379 0.10434 0.10631 0.10724 0.12180 Eigenvalues --- 0.12211 0.12906 0.12914 0.15960 0.16000 Eigenvalues --- 0.17632 0.18392 0.19331 0.20420 0.20757 Eigenvalues --- 0.22638 0.25000 0.25309 0.32241 0.33640 Eigenvalues --- 0.35967 0.36674 0.37112 0.37213 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37267 0.37554 Eigenvalues --- 0.37870 0.38650 0.41298 0.41729 0.42001 Eigenvalues --- 0.44518 0.44709 0.45196 0.45597 0.46201 Eigenvalues --- 0.46613 0.46648 0.52458 0.82763 RFO step: Lambda=-2.07047720D-03 EMin= 1.50347419D-04 Quartic linear search produced a step of 0.00792. Iteration 1 RMS(Cart)= 0.04958450 RMS(Int)= 0.00118358 Iteration 2 RMS(Cart)= 0.00164076 RMS(Int)= 0.00016335 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00016335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53733 -0.00290 0.00003 0.00018 0.00029 2.53761 R2 2.85417 -0.00147 0.00006 -0.00614 -0.00600 2.84817 R3 2.80893 -0.00560 0.00007 -0.00846 -0.00839 2.80054 R4 2.82988 0.00112 -0.00002 -0.00088 -0.00090 2.82898 R5 2.05453 0.00045 0.00001 0.00471 0.00471 2.05925 R6 2.90416 0.00141 -0.00006 0.00753 0.00737 2.91153 R7 2.09586 0.00091 -0.00003 0.00257 0.00254 2.09839 R8 2.10407 -0.00051 0.00006 -0.00353 -0.00348 2.10059 R9 2.89894 0.00147 -0.00002 0.00134 0.00121 2.90015 R10 2.10079 -0.00213 0.00004 -0.00872 -0.00868 2.09211 R11 2.09194 -0.00010 0.00000 0.00006 0.00005 2.09200 R12 2.89736 0.00161 -0.00001 0.00228 0.00233 2.89969 R13 2.09578 -0.00127 0.00003 -0.00455 -0.00452 2.09126 R14 2.09781 -0.00180 0.00001 -0.00568 -0.00567 2.09214 R15 2.08073 0.00179 -0.00005 0.00770 0.00766 2.08839 R16 2.09296 0.00081 -0.00001 0.00350 0.00349 2.09645 R17 2.53770 -0.00308 0.00003 0.00012 0.00023 2.53792 R18 2.85438 -0.00148 0.00006 -0.00614 -0.00600 2.84838 R19 2.83035 0.00101 -0.00002 -0.00101 -0.00102 2.82933 R20 2.05435 0.00045 0.00001 0.00474 0.00474 2.05909 R21 2.90455 0.00139 -0.00006 0.00746 0.00731 2.91186 R22 2.09586 0.00092 -0.00003 0.00259 0.00255 2.09841 R23 2.10386 -0.00051 0.00006 -0.00350 -0.00344 2.10042 R24 2.89894 0.00148 -0.00002 0.00137 0.00124 2.90018 R25 2.10073 -0.00212 0.00004 -0.00868 -0.00865 2.09209 R26 2.09180 -0.00009 0.00000 0.00007 0.00006 2.09187 R27 2.89754 0.00160 -0.00001 0.00226 0.00231 2.89985 R28 2.09556 -0.00127 0.00003 -0.00457 -0.00454 2.09102 R29 2.09778 -0.00177 0.00001 -0.00560 -0.00559 2.09219 R30 2.08040 0.00180 -0.00005 0.00774 0.00769 2.08809 R31 2.09286 0.00084 -0.00001 0.00356 0.00355 2.09641 A1 2.10884 -0.00023 0.00004 -0.00307 -0.00331 2.10552 A2 2.12850 0.00033 -0.00007 0.00358 0.00365 2.13215 A3 2.04585 -0.00010 0.00003 -0.00052 -0.00035 2.04550 A4 2.15401 0.00048 0.00013 0.00954 0.00931 2.16332 A5 2.14540 -0.00278 0.00007 -0.01698 -0.01673 2.12867 A6 1.98377 0.00230 -0.00019 0.00744 0.00743 1.99119 A7 2.01942 0.00098 0.00001 -0.00461 -0.00535 2.01407 A8 1.90948 -0.00113 0.00017 -0.01872 -0.01848 1.89100 A9 1.89595 0.00009 -0.00010 0.00368 0.00375 1.89971 A10 1.91827 -0.00090 0.00011 -0.00823 -0.00823 1.91004 A11 1.91222 -0.00074 0.00003 -0.00127 -0.00100 1.91121 A12 1.79500 0.00180 -0.00023 0.03386 0.03363 1.82863 A13 1.99784 -0.00189 -0.00008 -0.01065 -0.01143 1.98641 A14 1.90507 0.00016 0.00005 0.00623 0.00654 1.91161 A15 1.90591 0.00042 0.00002 -0.00087 -0.00063 1.90528 A16 1.89384 0.00133 -0.00007 0.00953 0.00962 1.90346 A17 1.89118 0.00097 0.00001 0.00692 0.00718 1.89836 A18 1.86549 -0.00094 0.00009 -0.01142 -0.01145 1.85403 A19 1.94464 -0.00029 -0.00016 -0.00784 -0.00852 1.93612 A20 1.90693 0.00040 -0.00002 0.00817 0.00839 1.91532 A21 1.91843 0.00011 0.00005 -0.00219 -0.00209 1.91635 A22 1.91173 0.00054 -0.00001 0.00780 0.00794 1.91968 A23 1.91636 -0.00037 0.00010 -0.00146 -0.00123 1.91513 A24 1.86396 -0.00038 0.00006 -0.00420 -0.00421 1.85975 A25 1.90398 0.00141 -0.00005 0.00908 0.00874 1.91272 A26 1.94191 -0.00046 0.00002 0.00248 0.00255 1.94446 A27 1.88065 0.00068 -0.00015 0.01261 0.01249 1.89314 A28 1.92652 0.00023 0.00005 0.00796 0.00800 1.93453 A29 1.92516 -0.00086 -0.00003 -0.00754 -0.00760 1.91757 A30 1.88513 -0.00103 0.00015 -0.02494 -0.02481 1.86032 A31 2.12901 0.00032 -0.00007 0.00357 0.00364 2.13265 A32 2.04642 -0.00010 0.00003 -0.00057 -0.00039 2.04603 A33 2.10775 -0.00022 0.00004 -0.00302 -0.00326 2.10449 A34 2.15332 0.00052 0.00012 0.00963 0.00940 2.16272 A35 2.14568 -0.00279 0.00007 -0.01703 -0.01678 2.12890 A36 1.98418 0.00227 -0.00019 0.00739 0.00738 1.99156 A37 2.01935 0.00097 0.00001 -0.00448 -0.00520 2.01414 A38 1.90924 -0.00115 0.00016 -0.01877 -0.01853 1.89072 A39 1.89635 0.00010 -0.00010 0.00371 0.00378 1.90013 A40 1.91768 -0.00086 0.00010 -0.00808 -0.00809 1.90959 A41 1.91259 -0.00076 0.00003 -0.00147 -0.00120 1.91138 A42 1.79517 0.00180 -0.00023 0.03375 0.03352 1.82869 A43 1.99714 -0.00189 -0.00009 -0.01046 -0.01124 1.98590 A44 1.90490 0.00015 0.00005 0.00620 0.00650 1.91141 A45 1.90629 0.00043 0.00003 -0.00092 -0.00068 1.90561 A46 1.89390 0.00133 -0.00007 0.00963 0.00972 1.90362 A47 1.89152 0.00096 0.00001 0.00673 0.00699 1.89851 A48 1.86564 -0.00095 0.00009 -0.01144 -0.01147 1.85416 A49 1.94342 -0.00033 -0.00017 -0.00771 -0.00839 1.93503 A50 1.90769 0.00041 -0.00002 0.00807 0.00829 1.91598 A51 1.91827 0.00012 0.00005 -0.00215 -0.00205 1.91622 A52 1.91254 0.00055 0.00000 0.00768 0.00783 1.92037 A53 1.91622 -0.00036 0.00009 -0.00146 -0.00124 1.91498 A54 1.86398 -0.00038 0.00006 -0.00417 -0.00418 1.85980 A55 1.90211 0.00141 -0.00006 0.00918 0.00883 1.91094 A56 1.94286 -0.00046 0.00003 0.00246 0.00254 1.94539 A57 1.88076 0.00067 -0.00015 0.01258 0.01245 1.89321 A58 1.92755 0.00022 0.00006 0.00768 0.00773 1.93528 A59 1.92478 -0.00083 -0.00003 -0.00730 -0.00736 1.91742 A60 1.88531 -0.00104 0.00015 -0.02490 -0.02477 1.86054 D1 -0.03543 0.00055 -0.00044 0.02803 0.02758 -0.00785 D2 3.10397 0.00081 -0.00033 0.02910 0.02882 3.13279 D3 3.10424 0.00039 -0.00044 0.02427 0.02382 3.12806 D4 -0.03954 0.00066 -0.00032 0.02535 0.02505 -0.01449 D5 0.63975 -0.00082 -0.00019 -0.03910 -0.03930 0.60045 D6 2.76931 0.00012 -0.00014 -0.02136 -0.02149 2.74782 D7 -1.45044 -0.00098 -0.00004 -0.04253 -0.04258 -1.49303 D8 -2.50001 -0.00068 -0.00019 -0.03552 -0.03572 -2.53573 D9 -0.37045 0.00027 -0.00015 -0.01778 -0.01791 -0.38836 D10 1.69298 -0.00083 -0.00004 -0.03895 -0.03900 1.65398 D11 -2.10091 0.00055 -0.00232 -0.01500 -0.01730 -2.11821 D12 1.03742 0.00041 -0.00232 -0.01825 -0.02058 1.01685 D13 1.03883 0.00040 -0.00231 -0.01863 -0.02094 1.01788 D14 -2.10602 0.00026 -0.00232 -0.02189 -0.02422 -2.13025 D15 -0.20263 0.00055 0.00148 0.02929 0.03078 -0.17185 D16 1.97497 -0.00085 0.00176 -0.00086 0.00103 1.97599 D17 -2.36109 0.00074 0.00152 0.03136 0.03298 -2.32811 D18 2.94096 0.00031 0.00137 0.02833 0.02966 2.97063 D19 -1.16463 -0.00109 0.00166 -0.00181 -0.00009 -1.16472 D20 0.78250 0.00051 0.00141 0.03040 0.03186 0.81437 D21 -0.19778 -0.00103 -0.00181 -0.06779 -0.06945 -0.26723 D22 1.92838 -0.00049 -0.00193 -0.05811 -0.06001 1.86838 D23 -2.32113 -0.00130 -0.00178 -0.06877 -0.07043 -2.39156 D24 -2.37083 0.00048 -0.00213 -0.03210 -0.03412 -2.40495 D25 -0.24467 0.00102 -0.00224 -0.02241 -0.02468 -0.26935 D26 1.78900 0.00022 -0.00210 -0.03308 -0.03510 1.75391 D27 1.95215 -0.00078 -0.00192 -0.06731 -0.06920 1.88295 D28 -2.20487 -0.00025 -0.00204 -0.05763 -0.05976 -2.26463 D29 -0.17120 -0.00105 -0.00189 -0.06830 -0.07018 -0.24138 D30 0.79596 -0.00040 0.00128 0.05164 0.05290 0.84886 D31 2.91073 0.00035 0.00115 0.06183 0.06293 2.97366 D32 -1.33244 0.00019 0.00123 0.06026 0.06152 -1.27092 D33 -1.33633 -0.00031 0.00133 0.04372 0.04511 -1.29122 D34 0.77843 0.00044 0.00119 0.05390 0.05515 0.83358 D35 2.81845 0.00028 0.00128 0.05234 0.05374 2.87219 D36 2.92736 -0.00041 0.00126 0.04847 0.04966 2.97702 D37 -1.24106 0.00034 0.00113 0.05865 0.05970 -1.18136 D38 0.79895 0.00018 0.00121 0.05709 0.05829 0.85724 D39 -0.99846 0.00008 -0.00023 -0.00394 -0.00396 -1.00242 D40 -3.13729 -0.00043 -0.00025 -0.01820 -0.01838 3.12752 D41 1.06399 0.00124 -0.00045 0.01248 0.01206 1.07605 D42 -3.11042 -0.00059 -0.00009 -0.01434 -0.01425 -3.12467 D43 1.03394 -0.00110 -0.00011 -0.02860 -0.02867 1.00527 D44 -1.04797 0.00058 -0.00031 0.00208 0.00177 -1.04620 D45 1.13114 -0.00024 -0.00020 -0.01296 -0.01307 1.11807 D46 -1.00768 -0.00074 -0.00023 -0.02722 -0.02749 -1.03517 D47 -3.08959 0.00093 -0.00043 0.00345 0.00295 -3.08664 D48 3.10367 0.00041 -0.00044 0.02447 0.02402 3.12768 D49 -0.03916 0.00065 -0.00032 0.02521 0.02492 -0.01424 D50 -0.03456 0.00056 -0.00044 0.02784 0.02739 -0.00716 D51 3.10580 0.00080 -0.00032 0.02857 0.02830 3.13410 D52 -2.49322 -0.00067 -0.00015 -0.03581 -0.03596 -2.52919 D53 -0.36302 0.00025 -0.00010 -0.01837 -0.01845 -0.38147 D54 1.70123 -0.00086 0.00001 -0.03952 -0.03952 1.66171 D55 0.64515 -0.00081 -0.00015 -0.03901 -0.03917 0.60598 D56 2.77535 0.00011 -0.00010 -0.02157 -0.02166 2.75369 D57 -1.44358 -0.00100 0.00001 -0.04272 -0.04273 -1.48631 D58 -0.20931 0.00052 0.00145 0.02920 0.03067 -0.17865 D59 1.96724 -0.00084 0.00172 -0.00064 0.00120 1.96844 D60 -2.36853 0.00075 0.00148 0.03142 0.03301 -2.33552 D61 2.93341 0.00031 0.00133 0.02854 0.02984 2.96325 D62 -1.17322 -0.00106 0.00161 -0.00130 0.00037 -1.17285 D63 0.77419 0.00053 0.00137 0.03076 0.03218 0.80638 D64 -0.19232 -0.00103 -0.00180 -0.06736 -0.06900 -0.26131 D65 1.93331 -0.00049 -0.00191 -0.05744 -0.05933 1.87398 D66 -2.31590 -0.00130 -0.00176 -0.06818 -0.06982 -2.38572 D67 -2.36450 0.00048 -0.00211 -0.03186 -0.03385 -2.39836 D68 -0.23887 0.00103 -0.00222 -0.02195 -0.02419 -0.26306 D69 1.79510 0.00022 -0.00207 -0.03269 -0.03468 1.76042 D70 1.95839 -0.00079 -0.00190 -0.06691 -0.06876 1.88962 D71 -2.19917 -0.00025 -0.00202 -0.05699 -0.05910 -2.25827 D72 -0.16520 -0.00106 -0.00187 -0.06773 -0.06959 -0.23479 D73 0.79661 -0.00042 0.00130 0.05105 0.05233 0.84893 D74 2.91210 0.00033 0.00117 0.06110 0.06224 2.97433 D75 -1.33069 0.00017 0.00126 0.05954 0.06083 -1.26987 D76 -1.33504 -0.00033 0.00135 0.04298 0.04439 -1.29065 D77 0.78045 0.00042 0.00122 0.05303 0.05430 0.83475 D78 2.82085 0.00026 0.00131 0.05146 0.05289 2.87374 D79 2.92827 -0.00043 0.00128 0.04780 0.04901 2.97728 D80 -1.23943 0.00032 0.00115 0.05785 0.05892 -1.18051 D81 0.80097 0.00016 0.00124 0.05628 0.05751 0.85848 D82 -1.00472 0.00010 -0.00028 -0.00362 -0.00370 -1.00842 D83 3.13904 -0.00040 -0.00031 -0.01773 -0.01797 3.12107 D84 1.05651 0.00127 -0.00051 0.01294 0.01246 1.06896 D85 -3.11738 -0.00057 -0.00014 -0.01390 -0.01387 -3.13125 D86 1.02638 -0.00107 -0.00017 -0.02801 -0.02814 0.99824 D87 -1.05615 0.00060 -0.00037 0.00266 0.00229 -1.05386 D88 1.12376 -0.00022 -0.00026 -0.01249 -0.01265 1.11111 D89 -1.01567 -0.00072 -0.00029 -0.02660 -0.02692 -1.04259 D90 -3.09820 0.00095 -0.00049 0.00407 0.00350 -3.09470 Item Value Threshold Converged? Maximum Force 0.005597 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.268561 0.001800 NO RMS Displacement 0.049721 0.001200 NO Predicted change in Energy=-1.179252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.987947 0.292153 0.133731 2 6 0 -0.908929 0.377627 0.928497 3 6 0 -0.073594 1.611350 1.074284 4 6 0 -0.379891 2.739217 0.070343 5 6 0 -1.217729 2.286795 -1.133248 6 6 0 -2.440233 1.479072 -0.677612 7 6 0 -2.777216 -0.955703 0.006546 8 6 0 -2.956613 -1.571719 -1.173292 9 6 0 -3.731279 -2.841610 -1.343393 10 6 0 -4.122754 -3.557225 -0.036111 11 6 0 -3.356380 -3.057910 1.196241 12 6 0 -3.375062 -1.525148 1.267599 13 1 0 -0.567666 -0.464218 1.530410 14 1 0 -0.194487 1.995017 2.109283 15 1 0 -0.907329 3.563012 0.588840 16 1 0 -1.543317 3.169983 -1.715172 17 1 0 -3.050179 1.166333 -1.544483 18 1 0 -2.540689 -1.176618 -2.099675 19 1 0 -4.647239 -2.616111 -1.929250 20 1 0 -5.209062 -3.437031 0.140305 21 1 0 -3.803356 -3.485489 2.113724 22 1 0 -2.841298 -1.166131 2.166023 23 1 0 0.999098 1.329516 0.999961 24 1 0 0.572643 3.165697 -0.298880 25 1 0 -0.596262 1.672630 -1.813155 26 1 0 -3.093943 2.110862 -0.041804 27 1 0 -4.420586 -1.164639 1.354872 28 1 0 -2.309926 -3.417392 1.157973 29 1 0 -3.945993 -4.644101 -0.149395 30 1 0 -3.147405 -3.535528 -1.986034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342847 0.000000 3 C 2.507921 1.497034 0.000000 4 C 2.928820 2.567766 1.540715 0.000000 5 C 2.485371 2.826849 2.576523 1.534695 0.000000 6 C 1.507188 2.477430 2.947477 2.528322 1.534450 7 C 1.481980 2.473511 3.878066 4.404960 3.774245 8 C 2.473994 3.522851 4.847198 5.174002 4.232429 9 C 3.878347 4.846713 6.249214 6.661538 5.715123 10 C 4.404993 5.171286 6.659042 7.325677 6.617813 11 C 3.771533 4.226656 5.709076 6.613156 6.210171 12 C 2.551926 3.133266 4.557925 5.346895 4.994904 13 H 2.130729 1.089707 2.181774 3.525486 3.884035 14 H 3.165287 2.126178 1.110422 2.178414 3.412647 15 H 3.474676 3.203443 2.177098 1.107099 2.165794 16 H 3.449355 3.897267 3.517171 2.174209 1.106646 17 H 2.170008 3.364913 3.989492 3.494577 2.186875 18 H 2.729637 3.774671 4.892171 4.971095 3.831375 19 H 4.448115 5.577109 6.914541 7.133595 6.036029 20 H 4.927722 5.802069 7.261646 7.840398 7.093297 21 H 4.635370 4.970526 6.400728 7.392056 7.109680 22 H 2.642917 2.765630 4.070194 5.069729 5.044191 23 H 3.278553 2.133487 1.111585 2.180151 3.222000 24 H 3.873116 3.387454 2.172371 1.107037 2.161960 25 H 2.762765 3.048188 2.935003 2.175314 1.107111 26 H 2.135824 2.952943 3.258477 2.788097 2.177701 27 H 3.087258 3.859030 5.165383 5.763447 5.325545 28 H 3.861796 4.051866 5.504219 6.543074 6.243424 29 H 5.317961 5.966855 7.458118 8.202363 7.513235 30 H 4.526466 5.368245 6.730841 7.159627 6.192765 6 7 8 9 10 6 C 0.000000 7 C 2.551423 0.000000 8 C 3.133635 1.343011 0.000000 9 C 4.558328 2.507831 1.497219 0.000000 10 C 5.348522 2.929199 2.568131 1.540890 0.000000 11 C 4.993481 2.483965 2.825467 2.576252 1.534710 12 C 3.699066 1.507296 2.476937 2.945715 2.527457 13 H 3.486867 2.728705 3.774074 4.890724 4.965816 14 H 3.616124 4.449577 5.579090 6.915405 7.131717 15 H 2.880365 4.924868 5.802597 7.261363 7.837556 16 H 2.177193 4.637684 4.977427 6.408171 7.397843 17 H 1.105127 2.642582 2.764682 4.070374 5.073224 18 H 3.014140 2.130942 1.089625 2.182124 3.525410 19 H 4.817468 3.162475 2.126133 1.110433 2.178246 20 H 5.701181 3.476889 3.206002 2.177092 1.107084 21 H 5.856323 3.448620 3.896660 3.517304 2.174615 22 H 3.904384 2.170651 3.365831 3.989397 3.494116 23 H 3.829571 4.524339 5.365430 6.728006 7.154512 24 H 3.473552 5.319848 5.971881 7.463410 8.204479 25 H 2.174201 3.869885 4.062817 5.516101 6.553275 26 H 1.109391 3.083257 3.854936 5.160166 5.760703 27 H 3.878401 2.135954 2.949668 3.250847 2.783524 28 H 5.230842 2.757546 3.042944 2.934042 2.175255 29 H 6.327682 3.872291 3.386261 2.172718 1.106967 30 H 5.230513 3.280688 2.133893 1.111494 2.180362 11 12 13 14 15 11 C 0.000000 12 C 1.534536 0.000000 13 H 3.823066 3.012659 0.000000 14 H 6.030198 4.818304 2.553858 0.000000 15 H 7.085435 5.695594 4.149759 2.297498 0.000000 16 H 7.109865 5.856319 4.969217 4.222126 2.422277 17 H 5.044756 3.906076 4.275106 4.710806 3.858360 18 H 3.881710 3.486572 4.192594 5.768817 5.688591 19 H 3.410308 3.609498 5.765658 7.576229 7.649135 20 H 2.165910 2.879174 5.684415 7.650489 8.228407 21 H 1.106519 2.177682 4.465202 6.562004 7.771332 22 H 2.187376 1.104972 2.462944 4.123310 5.347199 23 H 6.185323 5.230106 2.440001 1.760151 2.965129 24 H 7.510386 6.327896 4.221716 2.785359 1.770938 25 H 6.249219 5.238183 3.968169 3.956119 3.072440 26 H 5.321450 3.874808 3.935094 3.612124 2.699580 27 H 2.177653 1.109371 3.920000 5.330335 5.939735 28 H 1.107140 2.174194 3.448973 5.888483 7.142634 29 H 2.162032 3.472996 5.630831 7.953194 8.782663 30 H 3.224696 3.831394 5.334171 7.488543 7.876369 16 17 18 19 20 16 H 0.000000 17 H 2.512843 0.000000 18 H 4.476107 2.461146 0.000000 19 H 6.569555 4.123776 2.557096 0.000000 20 H 7.780303 5.356328 4.152974 2.296217 0.000000 21 H 8.003970 5.965669 4.967689 4.220615 2.423373 22 H 5.962409 4.387696 4.276289 4.704798 3.855752 23 H 4.150078 4.785130 5.330904 7.485277 7.874022 24 H 2.546211 4.321322 5.638386 7.958303 8.787321 25 H 1.774425 2.519966 3.461373 5.900610 7.155597 26 H 2.515222 1.775414 3.917710 5.321603 5.940203 27 H 6.040927 3.964556 3.932944 3.597722 2.694556 28 H 7.227459 5.372316 3.960630 3.954242 3.072626 29 H 8.323726 6.042342 4.219230 2.787897 1.770957 30 H 6.900025 4.723550 2.438335 1.760129 2.963351 21 22 23 24 25 21 H 0.000000 22 H 2.511515 0.000000 23 H 6.891176 4.726161 0.000000 24 H 8.319152 6.041149 2.289195 0.000000 25 H 7.232705 5.378904 3.252157 2.426648 0.000000 26 H 6.038933 3.959420 4.295202 3.823953 3.093242 27 H 2.518566 1.775420 5.976600 6.813152 5.719436 28 H 1.774382 2.523231 5.788587 7.332713 6.137799 29 H 2.546455 4.321780 7.839581 9.024043 7.340973 30 H 4.152203 4.790336 7.055374 7.848036 5.801994 26 27 28 29 30 26 H 0.000000 27 H 3.799946 0.000000 28 H 5.711019 3.093308 0.000000 29 H 6.809338 3.820303 2.427085 0.000000 30 H 5.971986 4.289960 3.255781 2.289086 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.738235 -0.062063 0.125699 2 6 0 1.365343 -1.111570 -0.429735 3 6 0 2.853280 -1.271774 -0.468311 4 6 0 3.662576 -0.034790 -0.033899 5 6 0 2.839696 1.259898 0.010149 6 6 0 1.525297 1.048336 0.773127 7 6 0 -0.738333 0.064477 0.126787 8 6 0 -1.367090 1.112005 -0.430912 9 6 0 -2.855464 1.270452 -0.467014 10 6 0 -3.662808 0.030764 -0.036069 11 6 0 -2.835720 -1.261190 0.009928 12 6 0 -1.525047 -1.044142 0.777930 13 1 0 0.817673 -1.930012 -0.896290 14 1 0 3.128398 -2.136689 0.171431 15 1 0 4.106793 -0.214967 0.964037 16 1 0 3.431055 2.062461 0.490619 17 1 0 0.940611 1.985129 0.816338 18 1 0 -0.820983 1.929085 -0.901475 19 1 0 -3.130636 2.132235 0.176936 20 1 0 -4.110674 0.209187 0.960533 21 1 0 -3.425636 -2.066620 0.487072 22 1 0 -0.939065 -1.979531 0.829256 23 1 0 3.155663 -1.571246 -1.495201 24 1 0 4.511948 0.106521 -0.729692 25 1 0 2.622815 1.601623 -1.020328 26 1 0 1.740690 0.760719 1.822713 27 1 0 -1.745795 -0.750574 1.824731 28 1 0 -2.613318 -1.600795 -1.020103 29 1 0 -4.509427 -0.112837 -0.734632 30 1 0 -3.159905 1.573892 -1.492031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2774044 0.4904466 0.4342830 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.4453363386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 0.000001 -0.000481 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.105482059888E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9998 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 -0.000417878 -0.001638538 0.000765154 2 6 -0.001370405 -0.000891211 0.000180207 3 6 0.001728531 0.000351615 -0.000547538 4 6 0.000559288 0.000470986 -0.000090588 5 6 -0.000494309 0.001257102 -0.000392959 6 6 0.001408897 -0.001382327 0.001162374 7 6 0.000673101 0.001401293 -0.001014943 8 6 0.000202890 0.001568799 0.000495792 9 6 0.000517659 -0.001621635 -0.000433972 10 6 -0.000075125 -0.000691704 -0.000111552 11 6 -0.000904731 -0.000434457 0.001003543 12 6 0.000853546 0.000030754 -0.002203726 13 1 -0.000650235 -0.000478339 -0.000931818 14 1 -0.000446551 0.000767231 0.000036926 15 1 0.000137462 -0.000498572 0.000341907 16 1 0.000435495 -0.000623093 -0.000126683 17 1 0.000070312 0.000516746 -0.000227082 18 1 0.000658194 0.000467232 0.000903780 19 1 -0.000733980 -0.000053248 0.000450407 20 1 0.000230829 0.000253635 -0.000488815 21 1 0.000639892 -0.000022205 -0.000351669 22 1 -0.000208894 -0.000405886 0.000294433 23 1 -0.000748447 -0.000148403 -0.001091517 24 1 -0.000142093 0.000751651 0.000792756 25 1 -0.000273856 -0.000176659 0.000054270 26 1 -0.001176477 -0.000059800 -0.000664314 27 1 0.000050106 0.000744562 0.001184759 28 1 0.000016434 0.000304073 0.000092206 29 1 -0.001053171 -0.000053383 -0.000288308 30 1 0.000513516 0.000293781 0.001206973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002203726 RMS 0.000757963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002298661 RMS 0.000499380 Search for a local minimum. Step number 31 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 30 31 DE= -1.51D-03 DEPred=-1.18D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 6.3067D-01 1.1850D+00 Trust test= 1.28D+00 RLast= 3.95D-01 DXMaxT set to 6.31D-01 ITU= 1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00089 0.00323 0.01246 0.01886 Eigenvalues --- 0.01953 0.02117 0.02125 0.02150 0.02190 Eigenvalues --- 0.02428 0.03720 0.04016 0.04241 0.04328 Eigenvalues --- 0.04864 0.05204 0.05224 0.05708 0.05840 Eigenvalues --- 0.05962 0.06153 0.06284 0.06467 0.06790 Eigenvalues --- 0.06835 0.07191 0.08459 0.08471 0.08973 Eigenvalues --- 0.09042 0.09391 0.09398 0.09664 0.09879 Eigenvalues --- 0.10351 0.10415 0.10499 0.10532 0.12176 Eigenvalues --- 0.12406 0.12848 0.12931 0.15558 0.16000 Eigenvalues --- 0.17452 0.18242 0.19238 0.20260 0.20578 Eigenvalues --- 0.22724 0.25000 0.25231 0.32299 0.33640 Eigenvalues --- 0.35745 0.36818 0.37089 0.37200 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37283 0.37723 Eigenvalues --- 0.38063 0.38586 0.41299 0.41749 0.42005 Eigenvalues --- 0.44685 0.44729 0.45574 0.45608 0.46173 Eigenvalues --- 0.46426 0.46657 0.51965 0.81354 RFO step: Lambda=-1.69214790D-03 EMin= 1.30557592D-04 Quartic linear search produced a step of 0.82943. Iteration 1 RMS(Cart)= 0.16107220 RMS(Int)= 0.01076561 Iteration 2 RMS(Cart)= 0.01475168 RMS(Int)= 0.00100988 Iteration 3 RMS(Cart)= 0.00009577 RMS(Int)= 0.00100712 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00100712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53761 -0.00189 0.00024 0.00011 0.00082 2.53843 R2 2.84817 -0.00016 -0.00498 0.00298 -0.00118 2.84700 R3 2.80054 -0.00230 -0.00696 0.00121 -0.00575 2.79479 R4 2.82898 0.00145 -0.00074 0.00100 -0.00004 2.82894 R5 2.05925 -0.00035 0.00391 0.00038 0.00429 2.06354 R6 2.91153 -0.00031 0.00611 -0.00687 -0.00160 2.90993 R7 2.09839 0.00035 0.00211 -0.00146 0.00065 2.09904 R8 2.10059 -0.00061 -0.00288 0.00231 -0.00058 2.10002 R9 2.90015 0.00050 0.00101 -0.00150 -0.00102 2.89913 R10 2.09211 -0.00028 -0.00720 0.00196 -0.00524 2.08688 R11 2.09200 -0.00010 0.00004 0.00007 0.00012 2.09211 R12 2.89969 0.00039 0.00193 0.00058 0.00295 2.90264 R13 2.09126 -0.00056 -0.00375 0.00133 -0.00242 2.08884 R14 2.09214 -0.00009 -0.00470 0.00043 -0.00427 2.08787 R15 2.08839 -0.00001 0.00635 -0.00172 0.00463 2.09302 R16 2.09645 0.00028 0.00289 0.00069 0.00359 2.10003 R17 2.53792 -0.00203 0.00019 0.00001 0.00067 2.53859 R18 2.84838 -0.00018 -0.00498 0.00297 -0.00120 2.84718 R19 2.82933 0.00138 -0.00084 0.00107 -0.00006 2.82928 R20 2.05909 -0.00035 0.00393 0.00035 0.00428 2.06337 R21 2.91186 -0.00032 0.00606 -0.00670 -0.00146 2.91040 R22 2.09841 0.00036 0.00212 -0.00143 0.00069 2.09910 R23 2.10042 -0.00061 -0.00286 0.00225 -0.00060 2.09982 R24 2.90018 0.00050 0.00103 -0.00152 -0.00103 2.89916 R25 2.09209 -0.00028 -0.00717 0.00194 -0.00523 2.08686 R26 2.09187 -0.00009 0.00005 0.00004 0.00009 2.09196 R27 2.89985 0.00039 0.00192 0.00063 0.00298 2.90283 R28 2.09102 -0.00054 -0.00377 0.00127 -0.00250 2.08852 R29 2.09219 -0.00009 -0.00464 0.00044 -0.00420 2.08799 R30 2.08809 0.00001 0.00638 -0.00182 0.00456 2.09265 R31 2.09641 0.00029 0.00294 0.00068 0.00362 2.10003 A1 2.10552 0.00009 -0.00275 0.00280 -0.00159 2.10393 A2 2.13215 -0.00003 0.00303 -0.00983 -0.00599 2.12616 A3 2.04550 -0.00006 -0.00029 0.00702 0.00754 2.05305 A4 2.16332 -0.00032 0.00772 0.00783 0.01273 2.17605 A5 2.12867 -0.00096 -0.01388 0.00029 -0.01222 2.11646 A6 1.99119 0.00127 0.00616 -0.00811 -0.00058 1.99061 A7 2.01407 0.00081 -0.00443 -0.00115 -0.01023 2.00384 A8 1.89100 -0.00011 -0.01533 0.01312 -0.00070 1.89031 A9 1.89971 -0.00013 0.00311 -0.00688 -0.00263 1.89708 A10 1.91004 -0.00085 -0.00683 0.00273 -0.00320 1.90684 A11 1.91121 -0.00040 -0.00083 -0.00070 -0.00016 1.91105 A12 1.82863 0.00068 0.02789 -0.00773 0.01967 1.84830 A13 1.98641 -0.00086 -0.00948 -0.00932 -0.02321 1.96321 A14 1.91161 -0.00022 0.00542 0.00286 0.00962 1.92123 A15 1.90528 0.00027 -0.00052 0.00076 0.00173 1.90702 A16 1.90346 0.00072 0.00798 0.00155 0.01063 1.91410 A17 1.89836 0.00045 0.00596 0.00501 0.01254 1.91090 A18 1.85403 -0.00033 -0.00950 -0.00025 -0.01050 1.84353 A19 1.93612 0.00001 -0.00707 -0.00235 -0.01218 1.92394 A20 1.91532 0.00018 0.00696 -0.00125 0.00687 1.92219 A21 1.91635 0.00004 -0.00173 0.00364 0.00240 1.91874 A22 1.91968 0.00014 0.00659 -0.00337 0.00418 1.92385 A23 1.91513 -0.00026 -0.00102 0.00483 0.00450 1.91962 A24 1.85975 -0.00011 -0.00349 -0.00141 -0.00535 1.85440 A25 1.91272 0.00057 0.00725 0.00895 0.01499 1.92772 A26 1.94446 0.00009 0.00212 -0.00134 0.00127 1.94573 A27 1.89314 0.00002 0.01036 -0.00397 0.00644 1.89957 A28 1.93453 -0.00036 0.00664 -0.00369 0.00319 1.93772 A29 1.91757 0.00002 -0.00630 -0.00199 -0.00824 1.90932 A30 1.86032 -0.00036 -0.02058 0.00170 -0.01904 1.84128 A31 2.13265 -0.00004 0.00302 -0.00974 -0.00592 2.12673 A32 2.04603 -0.00006 -0.00033 0.00714 0.00761 2.05364 A33 2.10449 0.00010 -0.00271 0.00258 -0.00173 2.10276 A34 2.16272 -0.00028 0.00780 0.00791 0.01296 2.17569 A35 2.12890 -0.00097 -0.01392 0.00028 -0.01230 2.11660 A36 1.99156 0.00125 0.00612 -0.00819 -0.00073 1.99083 A37 2.01414 0.00080 -0.00431 -0.00098 -0.00985 2.00429 A38 1.89072 -0.00012 -0.01537 0.01298 -0.00090 1.88982 A39 1.90013 -0.00013 0.00314 -0.00696 -0.00271 1.89742 A40 1.90959 -0.00082 -0.00671 0.00270 -0.00314 1.90645 A41 1.91138 -0.00041 -0.00100 -0.00065 -0.00030 1.91109 A42 1.82869 0.00067 0.02780 -0.00769 0.01962 1.84832 A43 1.98590 -0.00086 -0.00932 -0.00936 -0.02302 1.96288 A44 1.91141 -0.00022 0.00539 0.00279 0.00951 1.92092 A45 1.90561 0.00027 -0.00056 0.00085 0.00176 1.90737 A46 1.90362 0.00072 0.00806 0.00141 0.01056 1.91417 A47 1.89851 0.00046 0.00580 0.00515 0.01250 1.91101 A48 1.85416 -0.00033 -0.00952 -0.00024 -0.01050 1.84367 A49 1.93503 -0.00002 -0.00696 -0.00277 -0.01244 1.92259 A50 1.91598 0.00019 0.00688 -0.00099 0.00704 1.92302 A51 1.91622 0.00004 -0.00170 0.00358 0.00236 1.91858 A52 1.92037 0.00015 0.00650 -0.00310 0.00434 1.92471 A53 1.91498 -0.00025 -0.00103 0.00480 0.00446 1.91944 A54 1.85980 -0.00012 -0.00347 -0.00143 -0.00533 1.85447 A55 1.91094 0.00057 0.00733 0.00853 0.01469 1.92563 A56 1.94539 0.00008 0.00210 -0.00117 0.00142 1.94682 A57 1.89321 0.00002 0.01033 -0.00398 0.00638 1.89959 A58 1.93528 -0.00036 0.00641 -0.00337 0.00327 1.93855 A59 1.91742 0.00003 -0.00610 -0.00205 -0.00811 1.90931 A60 1.86054 -0.00036 -0.02054 0.00170 -0.01899 1.84155 D1 -0.00785 0.00002 0.02288 -0.02384 -0.00117 -0.00902 D2 3.13279 0.00036 0.02390 -0.01096 0.01293 -3.13746 D3 3.12806 -0.00003 0.01976 -0.02602 -0.00645 3.12161 D4 -0.01449 0.00031 0.02078 -0.01314 0.00765 -0.00683 D5 0.60045 -0.00038 -0.03260 -0.04031 -0.07315 0.52729 D6 2.74782 -0.00038 -0.01782 -0.03966 -0.05751 2.69031 D7 -1.49303 -0.00075 -0.03532 -0.04078 -0.07605 -1.56908 D8 -2.53573 -0.00033 -0.02963 -0.03818 -0.06805 -2.60378 D9 -0.38836 -0.00033 -0.01485 -0.03753 -0.05240 -0.44076 D10 1.65398 -0.00070 -0.03235 -0.03866 -0.07094 1.58303 D11 -2.11821 0.00052 -0.01435 0.18505 0.17073 -1.94748 D12 1.01685 0.00047 -0.01707 0.18271 0.16564 1.18249 D13 1.01788 0.00047 -0.01737 0.18294 0.16557 1.18345 D14 -2.13025 0.00043 -0.02009 0.18060 0.16048 -1.96976 D15 -0.17185 0.00045 0.02553 0.10707 0.13278 -0.03907 D16 1.97599 -0.00017 0.00085 0.12011 0.12096 2.09696 D17 -2.32811 0.00050 0.02736 0.11430 0.14235 -2.18575 D18 2.97063 0.00014 0.02460 0.09510 0.11959 3.09021 D19 -1.16472 -0.00049 -0.00008 0.10814 0.10777 -1.05695 D20 0.81437 0.00019 0.02643 0.10233 0.12916 0.94353 D21 -0.26723 -0.00042 -0.05760 -0.11823 -0.17502 -0.44225 D22 1.86838 -0.00025 -0.04977 -0.12061 -0.17042 1.69796 D23 -2.39156 -0.00061 -0.05841 -0.11889 -0.17666 -2.56821 D24 -2.40495 -0.00019 -0.02830 -0.13688 -0.16437 -2.56932 D25 -0.26935 -0.00002 -0.02047 -0.13926 -0.15977 -0.42911 D26 1.75391 -0.00039 -0.02911 -0.13754 -0.16601 1.58790 D27 1.88295 -0.00031 -0.05739 -0.12876 -0.18603 1.69692 D28 -2.26463 -0.00014 -0.04957 -0.13114 -0.18143 -2.44606 D29 -0.24138 -0.00051 -0.05821 -0.12942 -0.18767 -0.42904 D30 0.84886 -0.00028 0.04387 0.06062 0.10398 0.95284 D31 2.97366 0.00002 0.05220 0.05399 0.10577 3.07943 D32 -1.27092 0.00002 0.05103 0.05367 0.10472 -1.16620 D33 -1.29122 0.00006 0.03742 0.06223 0.09984 -1.19138 D34 0.83358 0.00037 0.04574 0.05560 0.10163 0.93521 D35 2.87219 0.00036 0.04457 0.05528 0.10058 2.97277 D36 2.97702 -0.00018 0.04119 0.05896 0.09957 3.07659 D37 -1.18136 0.00012 0.04952 0.05233 0.10136 -1.08000 D38 0.85724 0.00011 0.04835 0.05201 0.10032 0.95756 D39 -1.00242 0.00015 -0.00329 0.01971 0.01735 -0.98508 D40 3.12752 -0.00011 -0.01524 0.01773 0.00295 3.13048 D41 1.07605 0.00054 0.01000 0.01911 0.02937 1.10542 D42 -3.12467 -0.00017 -0.01182 0.02511 0.01399 -3.11069 D43 1.00527 -0.00043 -0.02378 0.02314 -0.00041 1.00487 D44 -1.04620 0.00021 0.00147 0.02451 0.02601 -1.02018 D45 1.11807 0.00003 -0.01084 0.02596 0.01536 1.13343 D46 -1.03517 -0.00023 -0.02280 0.02398 0.00097 -1.03420 D47 -3.08664 0.00042 0.00245 0.02536 0.02739 -3.05925 D48 3.12768 -0.00001 0.01992 -0.02591 -0.00616 3.12152 D49 -0.01424 0.00031 0.02067 -0.01326 0.00743 -0.00681 D50 -0.00716 0.00003 0.02272 -0.02350 -0.00097 -0.00813 D51 3.13410 0.00035 0.02347 -0.01086 0.01262 -3.13646 D52 -2.52919 -0.00034 -0.02983 -0.03636 -0.06642 -2.59560 D53 -0.38147 -0.00034 -0.01530 -0.03547 -0.05078 -0.43225 D54 1.66171 -0.00072 -0.03278 -0.03650 -0.06922 1.59249 D55 0.60598 -0.00038 -0.03249 -0.03871 -0.07145 0.53453 D56 2.75369 -0.00038 -0.01796 -0.03782 -0.05581 2.69789 D57 -1.48631 -0.00076 -0.03544 -0.03885 -0.07425 -1.56055 D58 -0.17865 0.00044 0.02543 0.10522 0.13085 -0.04780 D59 1.96844 -0.00016 0.00099 0.11821 0.11922 2.08766 D60 -2.33552 0.00050 0.02738 0.11234 0.14041 -2.19511 D61 2.96325 0.00014 0.02475 0.09347 0.11812 3.08137 D62 -1.17285 -0.00046 0.00031 0.10646 0.10649 -1.06636 D63 0.80638 0.00020 0.02669 0.10059 0.12768 0.93406 D64 -0.26131 -0.00041 -0.05723 -0.11693 -0.17336 -0.43467 D65 1.87398 -0.00024 -0.04921 -0.11955 -0.16880 1.70518 D66 -2.38572 -0.00061 -0.05791 -0.11781 -0.17509 -2.56081 D67 -2.39836 -0.00019 -0.02808 -0.13548 -0.16277 -2.56113 D68 -0.26306 -0.00002 -0.02006 -0.13811 -0.15821 -0.42127 D69 1.76042 -0.00039 -0.02876 -0.13636 -0.16449 1.59592 D70 1.88962 -0.00032 -0.05703 -0.12742 -0.18433 1.70530 D71 -2.25827 -0.00015 -0.04902 -0.13004 -0.17977 -2.43803 D72 -0.23479 -0.00052 -0.05772 -0.12830 -0.18605 -0.42084 D73 0.84893 -0.00031 0.04340 0.06108 0.10399 0.95292 D74 2.97433 0.00000 0.05162 0.05470 0.10592 3.08025 D75 -1.26987 0.00000 0.05045 0.05449 0.10497 -1.16490 D76 -1.29065 0.00004 0.03682 0.06290 0.09992 -1.19073 D77 0.83475 0.00035 0.04504 0.05652 0.10185 0.93660 D78 2.87374 0.00034 0.04387 0.05630 0.10090 2.97464 D79 2.97728 -0.00020 0.04065 0.05962 0.09970 3.07698 D80 -1.18051 0.00011 0.04887 0.05324 0.10163 -1.07887 D81 0.85848 0.00010 0.04770 0.05302 0.10068 0.95916 D82 -1.00842 0.00018 -0.00307 0.01774 0.01559 -0.99283 D83 3.12107 -0.00008 -0.01490 0.01561 0.00116 3.12223 D84 1.06896 0.00057 0.01033 0.01683 0.02742 1.09639 D85 -3.13125 -0.00016 -0.01150 0.02290 0.01209 -3.11916 D86 0.99824 -0.00041 -0.02334 0.02077 -0.00234 0.99591 D87 -1.05386 0.00023 0.00190 0.02199 0.02392 -1.02994 D88 1.11111 0.00004 -0.01050 0.02362 0.01336 1.12447 D89 -1.04259 -0.00021 -0.02233 0.02148 -0.00106 -1.04365 D90 -3.09470 0.00043 0.00291 0.02270 0.02520 -3.06949 Item Value Threshold Converged? Maximum Force 0.002299 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.689549 0.001800 NO RMS Displacement 0.160199 0.001200 NO Predicted change in Energy=-1.875145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.951043 0.269942 0.104227 2 6 0 -0.813361 0.337499 0.815226 3 6 0 0.039498 1.561110 0.943499 4 6 0 -0.451827 2.778501 0.138667 5 6 0 -1.301308 2.376161 -1.073823 6 6 0 -2.467076 1.479103 -0.631558 7 6 0 -2.732564 -0.981343 0.000430 8 6 0 -2.833116 -1.660686 -1.154128 9 6 0 -3.585456 -2.943898 -1.324203 10 6 0 -4.213346 -3.501665 -0.033230 11 6 0 -3.483259 -3.022647 1.228193 12 6 0 -3.410089 -1.488395 1.246979 13 1 0 -0.426664 -0.532605 1.349831 14 1 0 0.099985 1.833078 2.018753 15 1 0 -1.031838 3.455118 0.790830 16 1 0 -1.685454 3.277665 -1.585245 17 1 0 -3.096088 1.189942 -1.496116 18 1 0 -2.343539 -1.307620 -2.064009 19 1 0 -4.384011 -2.782127 -2.079195 20 1 0 -5.278905 -3.217224 0.023303 21 1 0 -4.000840 -3.392525 2.131938 22 1 0 -2.902872 -1.125179 2.161915 23 1 0 1.076327 1.306549 0.635068 24 1 0 0.421336 3.368070 -0.201427 25 1 0 -0.675131 1.844683 -1.812828 26 1 0 -3.137370 2.051793 0.044978 27 1 0 -4.438799 -1.070394 1.291592 28 1 0 -2.464590 -3.449526 1.258701 29 1 0 -4.201403 -4.608031 -0.069275 30 1 0 -2.901820 -3.702657 -1.761966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343281 0.000000 3 C 2.516694 1.497013 0.000000 4 C 2.922619 2.558697 1.539869 0.000000 5 C 2.499222 2.821832 2.555710 1.534153 0.000000 6 C 1.506565 2.476129 2.961494 2.518514 1.536010 7 C 1.478940 2.467098 3.877857 4.399693 3.804648 8 C 2.467557 3.456951 4.799159 5.200793 4.318451 9 C 3.878207 4.798879 6.211109 6.686216 5.795089 10 C 4.400219 5.197976 6.683739 7.322503 6.641659 11 C 3.801596 4.311552 5.788066 6.635508 6.261574 12 C 2.554691 3.203638 4.614243 5.309056 4.976733 13 H 2.125875 1.091979 2.183131 3.525759 3.885874 14 H 3.211779 2.125896 1.110764 2.175556 3.438399 15 H 3.385514 3.125360 2.181361 1.104328 2.171104 16 H 3.459949 3.894532 3.509497 2.177814 1.105365 17 H 2.172239 3.358541 3.990161 3.491153 2.192414 18 H 2.709981 3.652102 4.790990 5.012658 3.954359 19 H 4.472336 5.555113 6.896943 7.162511 6.092764 20 H 4.820948 5.762315 7.208651 7.698228 6.950605 21 H 4.661217 5.080042 6.501940 7.392576 7.130365 22 H 2.662034 2.884277 4.166321 5.033873 5.029352 23 H 3.243658 2.131299 1.111281 2.179062 3.117295 24 H 3.914077 3.426721 2.172961 1.107099 2.170820 25 H 2.789778 3.032718 2.861546 2.174905 1.104851 26 H 2.141465 2.988829 3.337754 2.783706 2.174408 27 H 3.065170 3.918276 5.205875 5.660316 5.226641 28 H 3.928229 4.155091 5.610373 6.640332 6.382203 29 H 5.374834 6.059656 7.554420 8.286339 7.628801 30 H 4.490902 5.227470 6.608945 7.184726 6.323544 6 7 8 9 10 6 C 0.000000 7 C 2.554151 0.000000 8 C 3.203957 1.343363 0.000000 9 C 4.614485 2.516685 1.497189 0.000000 10 C 5.311826 2.923332 2.559424 1.540117 0.000000 11 C 4.975646 2.497572 2.820120 2.555655 1.534168 12 C 3.636512 1.506661 2.475460 2.959768 2.517422 13 H 3.483698 2.709136 3.651491 4.789860 5.006708 14 H 3.706649 4.474140 5.556676 6.897633 7.160652 15 H 2.826258 4.816574 5.761851 7.207062 7.694017 16 H 2.180660 4.663685 5.088252 6.510453 7.399885 17 H 1.107578 2.662007 2.883087 4.166254 5.039789 18 H 3.135762 2.125960 1.091890 2.183364 3.526198 19 H 4.891664 3.208573 2.125712 1.110798 2.175508 20 H 5.512777 3.388737 3.129063 2.181341 1.104318 21 H 5.807073 3.459139 3.893723 3.509804 2.178307 22 H 3.843916 2.172949 3.359729 3.990824 3.490513 23 H 3.766938 4.488303 5.223931 6.605851 7.179567 24 H 3.477950 5.376358 6.065269 7.560156 8.288656 25 H 2.177181 3.937939 4.168741 5.624879 6.653523 26 H 1.111290 3.060354 3.913173 5.199266 5.657273 27 H 3.753149 2.141557 2.984662 3.328753 2.777959 28 H 5.278680 2.783339 3.026136 2.860663 2.174845 29 H 6.354309 3.913465 3.425778 2.173378 1.107017 30 H 5.321416 3.246574 2.131627 1.111175 2.179226 11 12 13 14 15 11 C 0.000000 12 C 1.536111 0.000000 13 H 3.944347 3.134475 0.000000 14 H 6.086271 4.893714 2.514215 0.000000 15 H 6.939899 5.504768 4.071935 2.328054 0.000000 16 H 7.130321 5.806134 4.971658 4.273573 2.470716 17 H 5.031667 3.846642 4.265255 4.794039 3.823908 18 H 3.883152 3.483224 3.991160 5.701205 5.705641 19 H 3.436279 3.699419 5.699049 7.628861 7.640506 20 H 2.171166 2.824661 5.701850 7.643287 7.946498 21 H 1.105195 2.181249 4.643874 6.643531 7.583123 22 H 2.192960 1.107385 2.672495 4.217693 5.134176 23 H 6.315344 5.321097 2.480395 1.773432 3.014129 24 H 7.624365 6.353184 4.282613 2.718210 1.761780 25 H 6.389389 5.286949 3.964296 3.909213 3.082171 26 H 5.222028 3.748615 3.966066 3.797906 2.637969 27 H 2.174481 1.111287 4.048436 5.436863 5.686687 28 H 1.104918 2.177186 3.559476 5.921201 7.067233 29 H 2.170851 3.477187 5.733377 8.021825 8.706336 30 H 3.121143 3.770285 5.085166 7.345001 7.826069 16 17 18 19 20 16 H 0.000000 17 H 2.521194 0.000000 18 H 4.656944 2.669578 0.000000 19 H 6.651863 4.216167 2.517525 0.000000 20 H 7.594992 5.147469 4.076743 2.326078 0.000000 21 H 7.979342 5.914419 4.969854 4.272358 2.471947 22 H 5.908329 4.333394 4.266681 4.788137 3.820451 23 H 4.054938 4.686639 5.080785 7.341648 7.824816 24 H 2.522239 4.335058 5.742457 8.027596 8.712597 25 H 1.768046 2.527850 3.575429 5.935834 7.084421 26 H 2.503687 1.766199 4.045200 5.425220 5.687634 27 H 5.895992 3.831881 3.963136 3.780904 2.631200 28 H 7.345078 5.432537 3.955099 3.907831 3.082295 29 H 8.415008 6.072404 4.280577 2.721589 1.761795 30 H 7.087713 4.903667 2.477723 1.773387 3.012202 21 22 23 24 25 21 H 0.000000 22 H 2.519383 0.000000 23 H 7.078103 4.906994 0.000000 24 H 8.408679 6.068363 2.319182 0.000000 25 H 7.351861 5.438887 3.057676 2.473774 0.000000 26 H 5.894199 3.824861 4.319587 3.802326 3.091433 27 H 2.508043 1.766221 6.041316 6.749073 5.683335 28 H 1.768010 2.531891 5.962152 7.545870 6.376919 29 H 2.522502 4.335279 7.958190 9.219835 7.557254 30 H 4.057896 4.694703 6.831074 7.967047 5.977769 26 27 28 29 30 26 H 0.000000 27 H 3.604971 0.000000 28 H 5.673646 3.091739 0.000000 29 H 6.745255 3.797787 2.474303 0.000000 30 H 6.036077 4.314549 3.062626 2.318150 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.737515 -0.051956 0.083652 2 6 0 1.375019 -1.045964 -0.556615 3 6 0 2.862513 -1.202069 -0.620176 4 6 0 3.659954 -0.083348 0.075344 5 6 0 2.878891 1.235026 0.149210 6 6 0 1.515512 1.007929 0.819249 7 6 0 -0.737554 0.054968 0.084914 8 6 0 -1.377059 1.046063 -0.558039 9 6 0 -2.865008 1.200716 -0.618580 10 6 0 -3.660771 0.078026 0.073005 11 6 0 -2.874099 -1.236900 0.149090 12 6 0 -1.514929 -1.002198 0.825261 13 1 0 0.822987 -1.818053 -1.096577 14 1 0 3.130456 -2.179647 -0.165925 15 1 0 3.950367 -0.400829 1.092402 16 1 0 3.459335 1.990229 0.710088 17 1 0 0.944798 1.954532 0.889668 18 1 0 -0.826839 1.816145 -1.102516 19 1 0 -3.132924 2.175757 -0.158810 20 1 0 -3.956300 0.393795 1.089111 21 1 0 -3.453033 -1.995877 0.706085 22 1 0 -0.942080 -1.946459 0.905990 23 1 0 3.168526 -1.267753 -1.686472 24 1 0 4.610165 0.080322 -0.468697 25 1 0 2.736731 1.646086 -0.866425 26 1 0 1.670624 0.675966 1.868395 27 1 0 -1.676708 -0.662383 1.870877 28 1 0 -2.724863 -1.645736 -0.866501 29 1 0 -4.608106 -0.089433 -0.474719 30 1 0 -3.173030 1.271584 -1.683855 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2988363 0.4818524 0.4369109 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.1972109351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 -0.000002 0.000933 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.123180896900E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9997 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 0.003121488 0.002564700 0.001341897 2 6 -0.001449748 -0.003743650 0.000790322 3 6 -0.000273998 0.001026074 -0.000316548 4 6 0.002400138 0.000064596 -0.001072878 5 6 -0.001354819 0.000707463 0.000581800 6 6 -0.002042158 -0.000157263 -0.000313014 7 6 -0.001782838 -0.003378810 -0.001960794 8 6 0.001988748 0.003373232 -0.000946409 9 6 -0.000741246 -0.000405128 0.000745991 10 6 0.001363688 -0.002186374 -0.000552427 11 6 -0.001280501 0.000868043 0.000544553 12 6 -0.000326348 0.001510092 0.001258452 13 1 -0.000841232 0.000488600 -0.000606704 14 1 0.000797129 0.000520747 -0.000244990 15 1 -0.001078594 -0.000420689 0.000933458 16 1 -0.000091975 -0.000153653 0.000098982 17 1 0.001646184 -0.000157112 0.000152206 18 1 -0.000310243 0.000188436 0.001065284 19 1 -0.000005122 -0.000977745 -0.000108257 20 1 -0.000548142 0.001330893 -0.000224649 21 1 -0.000022945 0.000199928 -0.000068931 22 1 0.000599675 -0.001124386 -0.001081908 23 1 -0.000720132 -0.000008452 -0.000107112 24 1 -0.000204948 0.000176158 0.000207622 25 1 0.000343816 -0.000892893 -0.000446059 26 1 -0.000437912 -0.000967723 -0.000101355 27 1 0.000669660 0.000852965 0.000054176 28 1 0.001020008 0.000069413 -0.000106736 29 1 -0.000302203 0.000115801 -0.000006499 30 1 -0.000135429 0.000516736 0.000490529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003743650 RMS 0.001153611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002713561 RMS 0.000654499 Search for a local minimum. Step number 32 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 DE= -1.77D-03 DEPred=-1.88D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 1.0607D+00 3.1351D+00 Trust test= 9.44D-01 RLast= 1.05D+00 DXMaxT set to 1.06D+00 ITU= 1 1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00026 0.00147 0.00237 0.00943 0.01884 Eigenvalues --- 0.01924 0.02109 0.02125 0.02126 0.02203 Eigenvalues --- 0.02426 0.03652 0.04030 0.04273 0.04367 Eigenvalues --- 0.04799 0.05295 0.05428 0.05665 0.05850 Eigenvalues --- 0.05945 0.06159 0.06300 0.06482 0.06819 Eigenvalues --- 0.06838 0.07185 0.08298 0.08383 0.08884 Eigenvalues --- 0.08936 0.09146 0.09224 0.09789 0.10107 Eigenvalues --- 0.10253 0.10267 0.10317 0.10421 0.12183 Eigenvalues --- 0.12428 0.12750 0.12842 0.15080 0.15999 Eigenvalues --- 0.17537 0.18997 0.19353 0.19831 0.21318 Eigenvalues --- 0.22875 0.24998 0.26148 0.32403 0.33640 Eigenvalues --- 0.35594 0.36858 0.37095 0.37197 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37327 0.37786 Eigenvalues --- 0.38086 0.38591 0.41354 0.41849 0.43104 Eigenvalues --- 0.44696 0.44762 0.45398 0.45559 0.46109 Eigenvalues --- 0.46239 0.46684 0.51957 0.79958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 RFO step: Lambda=-2.55291136D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.08351 -1.08351 Iteration 1 RMS(Cart)= 0.15696671 RMS(Int)= 0.22980150 Iteration 2 RMS(Cart)= 0.14952974 RMS(Int)= 0.13481944 Iteration 3 RMS(Cart)= 0.11179813 RMS(Int)= 0.05558413 Iteration 4 RMS(Cart)= 0.05470560 RMS(Int)= 0.01988769 Iteration 5 RMS(Cart)= 0.00278121 RMS(Int)= 0.01974623 Iteration 6 RMS(Cart)= 0.00003851 RMS(Int)= 0.01974622 Iteration 7 RMS(Cart)= 0.00000099 RMS(Int)= 0.01974622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53843 -0.00205 0.00089 0.00664 0.01822 2.55665 R2 2.84700 -0.00125 -0.00128 0.00303 0.02384 2.87084 R3 2.79479 -0.00084 -0.00623 0.00779 0.00157 2.79636 R4 2.82894 0.00157 -0.00004 -0.00428 -0.01432 2.81463 R5 2.06354 -0.00098 0.00465 0.00767 0.01233 2.07587 R6 2.90993 0.00007 -0.00173 -0.01255 -0.03525 2.87468 R7 2.09904 -0.00007 0.00070 -0.00500 -0.00430 2.09474 R8 2.10002 -0.00064 -0.00062 0.00975 0.00913 2.10914 R9 2.89913 0.00031 -0.00111 -0.00131 -0.01117 2.88796 R10 2.08688 0.00086 -0.00567 -0.00163 -0.00731 2.07957 R11 2.09211 -0.00013 0.00013 0.00088 0.00101 2.09312 R12 2.90264 -0.00089 0.00319 0.00325 0.01430 2.91694 R13 2.08884 -0.00014 -0.00262 0.00244 -0.00018 2.08865 R14 2.08787 0.00092 -0.00463 -0.00645 -0.01107 2.07679 R15 2.09302 -0.00101 0.00502 0.00313 0.00815 2.10117 R16 2.10003 -0.00030 0.00389 0.00540 0.00929 2.10933 R17 2.53859 -0.00209 0.00072 0.00698 0.01843 2.55701 R18 2.84718 -0.00126 -0.00130 0.00316 0.02357 2.87075 R19 2.82928 0.00152 -0.00006 -0.00379 -0.01347 2.81581 R20 2.06337 -0.00097 0.00464 0.00760 0.01224 2.07561 R21 2.91040 0.00004 -0.00158 -0.01200 -0.03405 2.87635 R22 2.09910 -0.00007 0.00075 -0.00492 -0.00418 2.09493 R23 2.09982 -0.00063 -0.00065 0.00953 0.00888 2.10870 R24 2.89916 0.00032 -0.00111 -0.00138 -0.01140 2.88776 R25 2.08686 0.00086 -0.00566 -0.00162 -0.00728 2.07957 R26 2.09196 -0.00012 0.00010 0.00068 0.00078 2.09274 R27 2.90283 -0.00091 0.00323 0.00337 0.01411 2.91694 R28 2.08852 -0.00011 -0.00271 0.00205 -0.00066 2.08786 R29 2.08799 0.00091 -0.00455 -0.00629 -0.01084 2.07715 R30 2.09265 -0.00099 0.00494 0.00271 0.00766 2.10031 R31 2.10003 -0.00030 0.00392 0.00545 0.00937 2.10940 A1 2.10393 0.00225 -0.00172 0.02253 -0.00808 2.09585 A2 2.12616 0.00046 -0.00649 -0.01225 -0.00435 2.12180 A3 2.05305 -0.00271 0.00817 -0.01006 0.01242 2.06546 A4 2.17605 -0.00170 0.01379 0.01586 -0.02988 2.14617 A5 2.11646 0.00025 -0.01324 -0.00311 0.01334 2.12979 A6 1.99061 0.00145 -0.00063 -0.01327 0.01431 2.00493 A7 2.00384 0.00024 -0.01108 -0.04834 -0.14687 1.85697 A8 1.89031 0.00049 -0.00075 0.03621 0.07089 1.96119 A9 1.89708 -0.00022 -0.00285 -0.01777 -0.00218 1.89490 A10 1.90684 -0.00050 -0.00346 0.02334 0.05421 1.96105 A11 1.91105 0.00002 -0.00018 0.01037 0.02103 1.93208 A12 1.84830 -0.00005 0.02131 -0.00015 0.00946 1.85776 A13 1.96321 -0.00011 -0.02515 -0.06439 -0.16925 1.79396 A14 1.92123 -0.00045 0.01043 0.02350 0.04928 1.97052 A15 1.90702 0.00022 0.00188 0.01508 0.05157 1.95859 A16 1.91410 0.00011 0.01152 0.00618 0.03581 1.94991 A17 1.91090 0.00004 0.01358 0.02857 0.07335 1.98425 A18 1.84353 0.00021 -0.01138 -0.00481 -0.03108 1.81245 A19 1.92394 0.00012 -0.01320 -0.03640 -0.08942 1.83452 A20 1.92219 0.00036 0.00745 0.01425 0.03878 1.96097 A21 1.91874 -0.00024 0.00260 0.00605 0.01583 1.93457 A22 1.92385 -0.00019 0.00453 0.00438 0.03015 1.95400 A23 1.91962 -0.00020 0.00487 0.01589 0.02366 1.94328 A24 1.85440 0.00015 -0.00579 -0.00246 -0.01530 1.83910 A25 1.92772 -0.00046 0.01625 0.02876 0.02128 1.94900 A26 1.94573 0.00029 0.00138 -0.00269 0.01030 1.95603 A27 1.89957 -0.00048 0.00697 -0.01897 -0.01004 1.88953 A28 1.93772 -0.00033 0.00346 0.01332 0.02239 1.96011 A29 1.90932 0.00089 -0.00893 -0.01292 -0.01489 1.89443 A30 1.84128 0.00013 -0.02062 -0.01057 -0.03426 1.80703 A31 2.12673 0.00045 -0.00642 -0.01194 -0.00455 2.12218 A32 2.05364 -0.00270 0.00824 -0.00958 0.01240 2.06604 A33 2.10276 0.00225 -0.00187 0.02176 -0.00784 2.09492 A34 2.17569 -0.00168 0.01405 0.01670 -0.02714 2.14855 A35 2.11660 0.00025 -0.01333 -0.00339 0.01210 2.12870 A36 1.99083 0.00142 -0.00079 -0.01384 0.01278 2.00361 A37 2.00429 0.00023 -0.01068 -0.04688 -0.14300 1.86130 A38 1.88982 0.00049 -0.00097 0.03536 0.06905 1.95887 A39 1.89742 -0.00023 -0.00294 -0.01774 -0.00267 1.89475 A40 1.90645 -0.00048 -0.00341 0.02254 0.05226 1.95871 A41 1.91109 0.00002 -0.00032 0.01039 0.02112 1.93221 A42 1.84832 -0.00005 0.02126 -0.00007 0.00978 1.85810 A43 1.96288 -0.00010 -0.02494 -0.06437 -0.16773 1.79515 A44 1.92092 -0.00045 0.01030 0.02321 0.04885 1.96976 A45 1.90737 0.00021 0.00190 0.01515 0.05089 1.95826 A46 1.91417 0.00010 0.01144 0.00620 0.03534 1.94952 A47 1.91101 0.00005 0.01354 0.02868 0.07299 1.98400 A48 1.84367 0.00021 -0.01137 -0.00475 -0.03077 1.81290 A49 1.92259 0.00013 -0.01348 -0.03799 -0.09070 1.83189 A50 1.92302 0.00037 0.00763 0.01526 0.03999 1.96302 A51 1.91858 -0.00025 0.00255 0.00585 0.01520 1.93378 A52 1.92471 -0.00019 0.00471 0.00531 0.03076 1.95548 A53 1.91944 -0.00021 0.00483 0.01579 0.02364 1.94308 A54 1.85447 0.00015 -0.00578 -0.00247 -0.01522 1.83925 A55 1.92563 -0.00046 0.01592 0.02661 0.01997 1.94560 A56 1.94682 0.00028 0.00154 -0.00141 0.01147 1.95829 A57 1.89959 -0.00048 0.00691 -0.01905 -0.01067 1.88892 A58 1.93855 -0.00032 0.00355 0.01420 0.02309 1.96164 A59 1.90931 0.00090 -0.00879 -0.01295 -0.01519 1.89412 A60 1.84155 0.00013 -0.02058 -0.01038 -0.03384 1.80770 D1 -0.00902 -0.00033 -0.00126 -0.10238 -0.11092 -0.11994 D2 -3.13746 -0.00010 0.01401 -0.05070 -0.04751 3.09822 D3 3.12161 -0.00011 -0.00698 -0.07802 -0.08735 3.03426 D4 -0.00683 0.00013 0.00829 -0.02635 -0.02394 -0.03077 D5 0.52729 0.00004 -0.07926 -0.19447 -0.27182 0.25548 D6 2.69031 -0.00051 -0.06231 -0.15836 -0.21826 2.47206 D7 -1.56908 -0.00048 -0.08240 -0.18421 -0.26001 -1.82909 D8 -2.60378 -0.00019 -0.07373 -0.21781 -0.29453 -2.89832 D9 -0.44076 -0.00075 -0.05678 -0.18169 -0.24097 -0.68173 D10 1.58303 -0.00071 -0.07687 -0.20754 -0.28273 1.30030 D11 -1.94748 -0.00019 0.18499 -0.31816 -0.13784 -2.08532 D12 1.18249 0.00006 0.17948 -0.29537 -0.11600 1.06649 D13 1.18345 0.00006 0.17940 -0.29428 -0.11479 1.06866 D14 -1.96976 0.00031 0.17389 -0.27150 -0.09294 -2.06271 D15 -0.03907 0.00032 0.14387 0.50544 0.63023 0.59116 D16 2.09696 0.00021 0.13107 0.53002 0.64726 2.74422 D17 -2.18575 0.00030 0.15424 0.53959 0.69684 -1.48891 D18 3.09021 0.00009 0.12957 0.45712 0.57100 -2.62197 D19 -1.05695 -0.00001 0.11677 0.48169 0.58803 -0.46892 D20 0.94353 0.00007 0.13995 0.49127 0.63761 1.58114 D21 -0.44225 0.00012 -0.18964 -0.57211 -0.73733 -1.17958 D22 1.69796 -0.00014 -0.18465 -0.59210 -0.77405 0.92391 D23 -2.56821 -0.00001 -0.19141 -0.57604 -0.74991 2.96506 D24 -2.56932 -0.00031 -0.17810 -0.60334 -0.76340 2.95047 D25 -0.42911 -0.00057 -0.17311 -0.62333 -0.80011 -1.22923 D26 1.58790 -0.00044 -0.17987 -0.60727 -0.77598 0.81192 D27 1.69692 0.00002 -0.20157 -0.62199 -0.82088 0.87604 D28 -2.44606 -0.00024 -0.19658 -0.64198 -0.85760 2.97953 D29 -0.42904 -0.00011 -0.20334 -0.62593 -0.83346 -1.26251 D30 0.95284 -0.00030 0.11266 0.30671 0.39464 1.34748 D31 3.07943 -0.00022 0.11460 0.29759 0.39722 -2.80654 D32 -1.16620 0.00004 0.11347 0.30659 0.41215 -0.75405 D33 -1.19138 0.00028 0.10818 0.31665 0.42126 -0.77013 D34 0.93521 0.00036 0.11012 0.30752 0.42383 1.35904 D35 2.97277 0.00062 0.10898 0.31653 0.43877 -2.87165 D36 3.07659 -0.00006 0.10789 0.30283 0.39206 -2.81453 D37 -1.08000 0.00002 0.10983 0.29370 0.39464 -0.68536 D38 0.95756 0.00028 0.10869 0.30271 0.40957 1.36713 D39 -0.98508 0.00054 0.01879 0.09056 0.12506 -0.86002 D40 3.13048 0.00074 0.00320 0.06389 0.07832 -3.07439 D41 1.10542 0.00023 0.03183 0.07679 0.11622 1.22164 D42 -3.11069 0.00013 0.01515 0.09388 0.11698 -2.99371 D43 1.00487 0.00033 -0.00044 0.06721 0.07024 1.07511 D44 -1.02018 -0.00018 0.02819 0.08011 0.10814 -0.91205 D45 1.13343 0.00018 0.01665 0.08480 0.10231 1.23574 D46 -1.03420 0.00038 0.00105 0.05813 0.05557 -0.97863 D47 -3.05925 -0.00013 0.02968 0.07104 0.09347 -2.96578 D48 3.12152 -0.00011 -0.00668 -0.07833 -0.08748 3.03403 D49 -0.00681 0.00012 0.00805 -0.02617 -0.02367 -0.03048 D50 -0.00813 -0.00033 -0.00105 -0.10153 -0.10982 -0.11795 D51 -3.13646 -0.00010 0.01368 -0.04937 -0.04601 3.10072 D52 -2.59560 -0.00021 -0.07197 -0.20868 -0.28375 -2.87936 D53 -0.43225 -0.00076 -0.05502 -0.17206 -0.22939 -0.66164 D54 1.59249 -0.00073 -0.07500 -0.19706 -0.27042 1.32208 D55 0.53453 0.00003 -0.07742 -0.18645 -0.26224 0.27229 D56 2.69789 -0.00052 -0.06047 -0.14984 -0.20787 2.49001 D57 -1.56055 -0.00049 -0.08045 -0.17483 -0.24891 -1.80946 D58 -0.04780 0.00032 0.14177 0.49788 0.62173 0.57393 D59 2.08766 0.00023 0.12917 0.52181 0.63791 2.72557 D60 -2.19511 0.00030 0.15213 0.53105 0.68650 -1.50861 D61 3.08137 0.00010 0.12798 0.44911 0.56212 -2.63969 D62 -1.06636 0.00001 0.11538 0.47303 0.57831 -0.48805 D63 0.93406 0.00008 0.13835 0.48228 0.62690 1.56096 D64 -0.43467 0.00013 -0.18784 -0.56694 -0.73085 -1.16552 D65 1.70518 -0.00013 -0.18290 -0.58707 -0.76732 0.93786 D66 -2.56081 -0.00001 -0.18971 -0.57106 -0.74354 2.97884 D67 -2.56113 -0.00030 -0.17636 -0.59749 -0.75613 2.96592 D68 -0.42127 -0.00057 -0.17142 -0.61762 -0.79261 -1.21388 D69 1.59592 -0.00045 -0.17823 -0.60161 -0.76882 0.82710 D70 1.70530 0.00002 -0.19972 -0.61579 -0.81278 0.89252 D71 -2.43803 -0.00024 -0.19478 -0.63591 -0.84925 2.99590 D72 -0.42084 -0.00012 -0.20159 -0.61990 -0.82547 -1.24630 D73 0.95292 -0.00032 0.11267 0.31001 0.39884 1.35176 D74 3.08025 -0.00023 0.11476 0.30164 0.40194 -2.80100 D75 -1.16490 0.00002 0.11373 0.31113 0.41738 -0.74752 D76 -1.19073 0.00026 0.10826 0.32027 0.42526 -0.76547 D77 0.93660 0.00034 0.11035 0.31190 0.42836 1.36496 D78 2.97464 0.00060 0.10932 0.32139 0.44379 -2.86475 D79 3.07698 -0.00008 0.10803 0.30629 0.39620 -2.81000 D80 -1.07887 0.00001 0.11012 0.29792 0.39930 -0.67957 D81 0.95916 0.00026 0.10909 0.30742 0.41474 1.37390 D82 -0.99283 0.00057 0.01689 0.08066 0.11343 -0.87941 D83 3.12223 0.00077 0.00126 0.05328 0.06565 -3.09530 D84 1.09639 0.00026 0.02971 0.06548 0.10286 1.19925 D85 -3.11916 0.00016 0.01309 0.08317 0.10443 -3.01474 D86 0.99591 0.00035 -0.00253 0.05580 0.05665 1.05256 D87 -1.02994 -0.00015 0.02592 0.06800 0.09386 -0.93608 D88 1.12447 0.00021 0.01448 0.07358 0.08922 1.21369 D89 -1.04365 0.00040 -0.00115 0.04621 0.04145 -1.00220 D90 -3.06949 -0.00010 0.02731 0.05841 0.07866 -2.99083 Item Value Threshold Converged? Maximum Force 0.002714 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 1.759210 0.001800 NO RMS Displacement 0.417066 0.001200 NO Predicted change in Energy=-2.336356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.844921 0.210976 0.007474 2 6 0 -0.722878 0.359662 0.748626 3 6 0 0.135993 1.574814 0.684053 4 6 0 -0.798871 2.748672 0.434695 5 6 0 -1.307068 2.481394 -0.981576 6 6 0 -2.366163 1.369323 -0.825863 7 6 0 -2.602007 -1.060388 -0.005516 8 6 0 -2.785339 -1.764604 -1.146299 9 6 0 -3.424350 -3.110313 -1.178141 10 6 0 -4.464806 -3.125279 -0.067276 11 6 0 -3.612117 -3.044789 1.198285 12 6 0 -3.190886 -1.563383 1.301385 13 1 0 -0.340103 -0.442957 1.393602 14 1 0 0.746508 1.709008 1.599484 15 1 0 -1.624341 2.800448 1.160600 16 1 0 -1.726000 3.387561 -1.455890 17 1 0 -2.770068 1.031110 -1.805034 18 1 0 -2.406304 -1.411567 -2.114856 19 1 0 -3.865059 -3.342102 -2.168603 20 1 0 -5.173772 -2.286290 -0.134256 21 1 0 -4.157406 -3.384306 2.097215 22 1 0 -2.518355 -1.373568 2.165654 23 1 0 0.855474 1.457035 -0.161039 24 1 0 -0.285788 3.723885 0.546750 25 1 0 -0.485533 2.162221 -1.638073 26 1 0 -3.257971 1.798241 -0.309503 27 1 0 -4.095769 -0.952770 1.534510 28 1 0 -2.736641 -3.704995 1.121662 29 1 0 -5.111276 -4.023341 -0.111539 30 1 0 -2.638805 -3.881004 -0.993403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352920 0.000000 3 C 2.498365 1.489437 0.000000 4 C 2.777884 2.410747 1.521215 0.000000 5 C 2.534226 2.799397 2.382988 1.528242 0.000000 6 C 1.519182 2.489743 2.929651 2.438855 1.543577 7 C 1.479769 2.473135 3.862180 4.237219 3.895354 8 C 2.473559 3.515251 4.799591 5.178345 4.498991 9 C 3.864097 4.801157 6.172052 6.619826 5.982367 10 C 4.242639 5.178082 6.619873 6.942215 6.499387 11 C 3.891147 4.487781 5.971055 6.485493 6.372107 12 C 2.575690 3.177217 4.614922 5.006666 5.012076 13 H 2.147895 1.098502 2.191238 3.363996 3.889514 14 H 3.390294 2.168822 1.108491 2.196778 3.387569 15 H 2.843188 2.634349 2.197283 1.100462 2.188920 16 H 3.499467 3.877412 3.366367 2.200468 1.105268 17 H 2.194015 3.341109 3.864758 3.442677 2.218508 18 H 2.729851 3.764400 4.818261 5.137280 4.200928 19 H 4.630404 5.664502 6.951411 7.299055 6.470353 20 H 4.163854 5.252713 6.615992 6.694349 6.196787 21 H 4.758220 5.256612 6.709931 7.187291 7.211784 22 H 2.760803 2.869807 4.234815 4.790168 5.121817 23 H 2.978790 2.126714 1.116111 2.181762 2.529661 24 H 3.881011 3.398500 2.194370 1.107633 2.218688 25 H 2.891905 3.000314 2.474593 2.176804 1.098991 26 H 2.148627 3.100943 3.543454 2.739402 2.173569 27 H 2.958456 3.703577 5.001976 5.077381 5.089305 28 H 4.167902 4.551464 6.026600 6.773234 6.688699 29 H 5.349083 6.261680 7.714022 8.047072 7.585548 30 H 4.286760 4.968772 6.346599 7.026908 6.500291 6 7 8 9 10 6 C 0.000000 7 C 2.575284 0.000000 8 C 3.178032 1.353113 0.000000 9 C 4.616384 2.500698 1.490062 0.000000 10 C 5.018088 2.781656 2.415851 1.522101 0.000000 11 C 5.013379 2.531266 2.796339 2.384733 1.528137 12 C 3.715659 1.519136 2.489199 2.931816 2.436313 13 H 3.509317 2.730378 3.765239 4.820916 5.132464 14 H 3.960608 4.632292 5.663854 6.952490 7.301110 15 H 2.558213 4.149905 5.244940 6.606576 6.685070 16 H 2.209078 4.759751 5.269047 6.721898 7.200444 17 H 1.111892 2.764213 2.872313 4.239395 4.813264 18 H 3.065366 2.147310 1.098365 2.190797 3.371471 19 H 5.123199 3.388284 2.167811 1.108588 2.195970 20 H 4.660954 2.851909 2.645940 2.197541 1.100464 21 H 5.860881 3.498763 3.876388 3.367551 2.201503 22 H 4.061501 2.195236 3.345627 3.875316 3.441386 23 H 3.290689 4.279694 4.960364 6.341298 7.022234 24 H 3.428701 5.344075 6.263999 7.715704 8.046880 25 H 2.196621 4.186874 4.577216 6.053743 6.801446 26 H 1.116208 2.948636 3.690186 4.987596 5.075054 27 H 3.735641 2.148159 3.092416 3.530477 2.724280 28 H 5.447826 2.877951 2.985152 2.472991 2.176281 29 H 6.093171 3.884168 3.403323 2.194761 1.107429 30 H 5.260071 2.988838 2.126970 1.115874 2.182455 11 12 13 14 15 11 C 0.000000 12 C 1.543576 0.000000 13 H 4.184944 3.064445 0.000000 14 H 6.461978 5.128400 2.419517 0.000000 15 H 6.174097 4.638633 3.496174 2.646655 0.000000 16 H 7.209523 5.853231 4.971236 4.273891 2.683478 17 H 5.132439 4.069192 4.278887 4.941315 3.638438 18 H 3.885654 3.508464 4.185293 5.785719 5.392695 19 H 3.389442 3.957166 5.789617 7.808889 7.337257 20 H 2.188550 2.552546 5.394124 7.349692 6.336404 21 H 1.104847 2.209811 4.870154 7.087874 6.748693 22 H 2.219256 1.111436 2.491361 4.525721 4.385409 23 H 6.486413 5.256866 2.730619 1.781798 3.114638 24 H 7.569935 6.079826 4.252374 2.496720 1.738180 25 H 6.703239 5.462552 3.999895 3.493580 3.088169 26 H 5.084662 3.728267 4.054317 4.437122 2.415444 27 H 2.173364 1.116248 3.792729 5.526023 4.509370 28 H 1.099183 2.196620 4.056875 6.455390 6.599964 29 H 2.218261 3.425732 6.152129 8.372637 7.767957 30 H 2.539703 3.307901 4.775144 7.030764 7.093002 16 17 18 19 20 16 H 0.000000 17 H 2.600931 0.000000 18 H 4.891696 2.488973 0.000000 19 H 7.097317 4.522850 2.420293 0.000000 20 H 6.769523 4.424301 3.513800 2.639325 0.000000 21 H 8.024617 6.053772 4.969869 4.276033 2.686652 22 H 6.034216 4.648892 4.282145 4.947173 3.629584 23 H 3.473843 4.003584 4.762928 7.024633 7.096830 24 H 2.489557 4.353570 6.160650 8.373321 7.776784 25 H 1.753114 2.554680 4.085175 6.480759 6.635534 26 H 2.487384 1.750187 3.779882 5.499812 4.514908 27 H 5.778994 4.104366 4.047550 4.413070 2.392727 28 H 7.613772 5.567527 3.980450 3.497265 3.087014 29 H 8.257654 5.822084 4.260459 2.499732 1.738323 30 H 7.340242 4.980446 2.722101 1.781912 3.115654 21 22 23 24 25 21 H 0.000000 22 H 2.595041 0.000000 23 H 7.325794 4.980816 0.000000 24 H 8.241344 5.795622 2.634778 0.000000 25 H 7.628827 5.576962 2.115944 2.692981 0.000000 26 H 5.784468 4.090697 4.130242 3.643508 3.095803 27 H 2.496559 1.750328 5.761671 6.112506 5.727326 28 H 1.753031 2.563809 6.418345 7.843817 6.863516 29 H 2.489343 4.350878 8.101795 9.150858 7.873308 30 H 3.479192 4.035020 6.434087 8.108213 6.447694 26 27 28 29 30 26 H 0.000000 27 H 3.416189 0.000000 28 H 5.710133 3.097163 0.000000 29 H 6.112671 3.628930 2.694628 0.000000 30 H 5.753687 4.133720 2.124629 2.628889 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.740231 -0.005426 -0.048681 2 6 0 1.436836 -1.009713 -0.628803 3 6 0 2.919656 -0.992605 -0.767993 4 6 0 3.457953 -0.273776 0.459857 5 6 0 2.970324 1.159793 0.253403 6 6 0 1.474886 1.135037 0.635088 7 6 0 -0.739454 0.009987 -0.045390 8 6 0 -1.439204 1.011519 -0.626939 9 6 0 -2.923143 0.996330 -0.761015 10 6 0 -3.463538 0.262231 0.457945 11 6 0 -2.962335 -1.165554 0.244804 12 6 0 -1.471787 -1.128402 0.644198 13 1 0 0.938727 -1.869769 -1.096669 14 1 0 3.344516 -2.010191 -0.880974 15 1 0 3.084125 -0.699223 1.403395 16 1 0 3.539341 1.888689 0.858833 17 1 0 0.978855 2.114967 0.461902 18 1 0 -0.942563 1.868868 -1.100972 19 1 0 -3.346074 2.016497 -0.857744 20 1 0 -3.099500 0.683816 1.407030 21 1 0 -3.531554 -1.905569 0.835612 22 1 0 -0.967539 -2.106759 0.489794 23 1 0 3.182902 -0.435265 -1.698465 24 1 0 4.558658 -0.361175 0.547389 25 1 0 3.111621 1.474432 -0.790062 26 1 0 1.392620 0.992085 1.739043 27 1 0 -1.403977 -0.969887 1.747051 28 1 0 -3.087835 -1.470802 -0.803659 29 1 0 -4.565340 0.339382 0.538442 30 1 0 -3.189523 0.453375 -1.698786 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3388977 0.4867335 0.4483190 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.7680697101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000780 0.000012 0.000565 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.490641322477E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0001 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 0.006659351 0.005520370 0.004165546 2 6 -0.004535375 -0.022726861 -0.002166613 3 6 0.005739937 -0.002392241 0.013908535 4 6 0.012794501 0.019197288 -0.004379688 5 6 -0.018131595 0.004277854 -0.002860781 6 6 -0.006360139 -0.004314043 -0.004026226 7 6 -0.004482712 -0.007015118 -0.005265020 8 6 0.016821411 0.015021754 -0.002962286 9 6 -0.004581408 0.001769776 -0.014128659 10 6 -0.007723964 -0.021586972 0.002025798 11 6 -0.006996154 0.010563689 0.013597944 12 6 0.003539441 0.005865058 0.004975621 13 1 -0.003572308 0.002605858 -0.003527229 14 1 -0.001725802 -0.000558234 -0.001211185 15 1 -0.001261068 -0.001075242 0.002668872 16 1 -0.001904127 -0.001871548 0.001475196 17 1 0.005425909 -0.000161846 0.002553278 18 1 -0.001163712 0.000192550 0.005416294 19 1 0.000636502 0.001132433 0.001658117 20 1 -0.001092629 0.002400211 -0.001734947 21 1 -0.000167290 0.002983009 -0.000634852 22 1 0.000580740 -0.003273864 -0.004964642 23 1 0.001700268 0.001054267 0.003507295 24 1 0.000454772 -0.001931199 -0.003628084 25 1 0.001106227 -0.001147232 -0.003733824 26 1 0.001309906 -0.002125810 -0.000275975 27 1 0.002246280 0.000149509 -0.001038501 28 1 0.003327680 -0.001383233 0.001933622 29 1 0.003631882 -0.000502427 0.001754100 30 1 -0.002276522 -0.000667754 -0.003101708 ------------------------------------------------------------------- Cartesian Forces: Max 0.022726861 RMS 0.006604664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014412269 RMS 0.003701362 Search for a local minimum. Step number 33 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 32 DE= 1.72D-02 DEPred=-2.34D-04 R=-7.37D+01 Trust test=-7.37D+01 RLast= 4.49D+00 DXMaxT set to 5.30D-01 ITU= -1 1 1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69762. Iteration 1 RMS(Cart)= 0.17111838 RMS(Int)= 0.12814170 Iteration 2 RMS(Cart)= 0.10717208 RMS(Int)= 0.04279577 Iteration 3 RMS(Cart)= 0.04580209 RMS(Int)= 0.00428882 Iteration 4 RMS(Cart)= 0.00171816 RMS(Int)= 0.00399272 Iteration 5 RMS(Cart)= 0.00000133 RMS(Int)= 0.00399272 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00399272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55665 -0.00463 -0.01271 0.00000 -0.01472 2.54193 R2 2.87084 -0.00091 -0.01663 0.00000 -0.02047 2.85037 R3 2.79636 -0.00601 -0.00109 0.00000 -0.00109 2.79527 R4 2.81463 0.01267 0.00999 0.00000 0.01150 2.82613 R5 2.07587 -0.00522 -0.00860 0.00000 -0.00860 2.06727 R6 2.87468 0.01441 0.02459 0.00000 0.02844 2.90312 R7 2.09474 -0.00202 0.00300 0.00000 0.00300 2.09774 R8 2.10914 -0.00167 -0.00637 0.00000 -0.00637 2.10278 R9 2.88796 0.01029 0.00779 0.00000 0.00916 2.89712 R10 2.07957 0.00266 0.00510 0.00000 0.00510 2.08467 R11 2.09312 -0.00186 -0.00070 0.00000 -0.00070 2.09242 R12 2.91694 -0.00180 -0.00998 0.00000 -0.01115 2.90579 R13 2.08865 -0.00145 0.00013 0.00000 0.00013 2.08878 R14 2.07679 0.00339 0.00773 0.00000 0.00773 2.08452 R15 2.10117 -0.00417 -0.00569 0.00000 -0.00569 2.09548 R16 2.10933 -0.00199 -0.00648 0.00000 -0.00648 2.10284 R17 2.55701 -0.00489 -0.01285 0.00000 -0.01486 2.54215 R18 2.87075 -0.00105 -0.01645 0.00000 -0.02021 2.85054 R19 2.81581 0.01227 0.00940 0.00000 0.01085 2.82666 R20 2.07561 -0.00512 -0.00854 0.00000 -0.00854 2.06707 R21 2.87635 0.01369 0.02375 0.00000 0.02752 2.90388 R22 2.09493 -0.00197 0.00291 0.00000 0.00291 2.09784 R23 2.10870 -0.00165 -0.00619 0.00000 -0.00619 2.10250 R24 2.88776 0.01036 0.00795 0.00000 0.00936 2.89712 R25 2.07957 0.00264 0.00508 0.00000 0.00508 2.08466 R26 2.09274 -0.00178 -0.00054 0.00000 -0.00054 2.09219 R27 2.91694 -0.00191 -0.00984 0.00000 -0.01099 2.90595 R28 2.08786 -0.00135 0.00046 0.00000 0.00046 2.08832 R29 2.07715 0.00335 0.00756 0.00000 0.00756 2.08471 R30 2.10031 -0.00407 -0.00534 0.00000 -0.00534 2.09497 R31 2.10940 -0.00196 -0.00654 0.00000 -0.00654 2.10286 A1 2.09585 0.00978 0.00564 0.00000 0.01182 2.10767 A2 2.12180 -0.00160 0.00304 0.00000 -0.00003 2.12178 A3 2.06546 -0.00820 -0.00866 0.00000 -0.01173 2.05373 A4 2.14617 -0.00490 0.02085 0.00000 0.03256 2.17873 A5 2.12979 0.00036 -0.00930 0.00000 -0.01504 2.11475 A6 2.00493 0.00460 -0.00998 0.00000 -0.01562 1.98930 A7 1.85697 0.00027 0.10246 0.00000 0.12115 1.97813 A8 1.96119 0.00237 -0.04945 0.00000 -0.05604 1.90516 A9 1.89490 -0.00221 0.00152 0.00000 -0.00339 1.89150 A10 1.96105 0.00112 -0.03782 0.00000 -0.04455 1.91650 A11 1.93208 -0.00083 -0.01467 0.00000 -0.01775 1.91432 A12 1.85776 -0.00086 -0.00660 0.00000 -0.00380 1.85396 A13 1.79396 0.00408 0.11807 0.00000 0.13539 1.92935 A14 1.97052 -0.00516 -0.03438 0.00000 -0.03828 1.93224 A15 1.95859 0.00194 -0.03598 0.00000 -0.04305 1.91554 A16 1.94991 -0.00338 -0.02498 0.00000 -0.03008 1.91983 A17 1.98425 0.00026 -0.05117 0.00000 -0.05693 1.92732 A18 1.81245 0.00187 0.02168 0.00000 0.02522 1.83768 A19 1.83452 0.00127 0.06238 0.00000 0.07062 1.90515 A20 1.96097 0.00129 -0.02706 0.00000 -0.03072 1.93026 A21 1.93457 -0.00043 -0.01104 0.00000 -0.01244 1.92213 A22 1.95400 0.00092 -0.02103 0.00000 -0.02494 1.92906 A23 1.94328 -0.00370 -0.01651 0.00000 -0.01763 1.92565 A24 1.83910 0.00052 0.01067 0.00000 0.01221 1.85131 A25 1.94900 0.00119 -0.01485 0.00000 -0.01039 1.93861 A26 1.95603 0.00047 -0.00718 0.00000 -0.00949 1.94654 A27 1.88953 -0.00262 0.00700 0.00000 0.00676 1.89629 A28 1.96011 -0.00220 -0.01562 0.00000 -0.01704 1.94306 A29 1.89443 0.00180 0.01039 0.00000 0.00945 1.90388 A30 1.80703 0.00138 0.02390 0.00000 0.02444 1.83147 A31 2.12218 -0.00162 0.00317 0.00000 0.00022 2.12240 A32 2.06604 -0.00811 -0.00865 0.00000 -0.01161 2.05443 A33 2.09492 0.00971 0.00547 0.00000 0.01142 2.10634 A34 2.14855 -0.00476 0.01893 0.00000 0.03030 2.17885 A35 2.12870 0.00033 -0.00844 0.00000 -0.01400 2.11470 A36 2.00361 0.00448 -0.00892 0.00000 -0.01438 1.98923 A37 1.86130 0.00020 0.09976 0.00000 0.11800 1.97930 A38 1.95887 0.00240 -0.04817 0.00000 -0.05461 1.90426 A39 1.89475 -0.00217 0.00186 0.00000 -0.00293 1.89182 A40 1.95871 0.00107 -0.03646 0.00000 -0.04296 1.91575 A41 1.93221 -0.00078 -0.01474 0.00000 -0.01782 1.91439 A42 1.85810 -0.00085 -0.00682 0.00000 -0.00411 1.85399 A43 1.79515 0.00399 0.11701 0.00000 0.13404 1.92919 A44 1.96976 -0.00513 -0.03408 0.00000 -0.03795 1.93182 A45 1.95826 0.00190 -0.03550 0.00000 -0.04241 1.91585 A46 1.94952 -0.00326 -0.02466 0.00000 -0.02962 1.91989 A47 1.98400 0.00028 -0.05092 0.00000 -0.05662 1.92739 A48 1.81290 0.00184 0.02146 0.00000 0.02494 1.83784 A49 1.83189 0.00134 0.06327 0.00000 0.07141 1.90330 A50 1.96302 0.00130 -0.02790 0.00000 -0.03156 1.93146 A51 1.93378 -0.00048 -0.01060 0.00000 -0.01194 1.92183 A52 1.95548 0.00087 -0.02146 0.00000 -0.02528 1.93020 A53 1.94308 -0.00370 -0.01649 0.00000 -0.01764 1.92544 A54 1.83925 0.00053 0.01062 0.00000 0.01215 1.85140 A55 1.94560 0.00104 -0.01393 0.00000 -0.00971 1.93590 A56 1.95829 0.00057 -0.00800 0.00000 -0.01024 1.94804 A57 1.88892 -0.00262 0.00744 0.00000 0.00728 1.89620 A58 1.96164 -0.00216 -0.01611 0.00000 -0.01746 1.94418 A59 1.89412 0.00188 0.01059 0.00000 0.00971 1.90384 A60 1.80770 0.00132 0.02361 0.00000 0.02412 1.83182 D1 -0.11994 -0.00146 0.07738 0.00000 0.07913 -0.04082 D2 3.09822 -0.00258 0.03314 0.00000 0.03489 3.13311 D3 3.03426 0.00030 0.06094 0.00000 0.06200 3.09626 D4 -0.03077 -0.00082 0.01670 0.00000 0.01777 -0.01300 D5 0.25548 0.00194 0.18963 0.00000 0.19012 0.44559 D6 2.47206 0.00031 0.15226 0.00000 0.15212 2.62418 D7 -1.82909 0.00068 0.18139 0.00000 0.18044 -1.64865 D8 -2.89832 0.00028 0.20547 0.00000 0.20666 -2.69165 D9 -0.68173 -0.00135 0.16811 0.00000 0.16867 -0.51307 D10 1.30030 -0.00098 0.19724 0.00000 0.19699 1.49729 D11 -2.08532 -0.00149 0.09616 0.00000 0.09684 -1.98848 D12 1.06649 0.00013 0.08092 0.00000 0.08094 1.14743 D13 1.06866 0.00012 0.08008 0.00000 0.08006 1.14873 D14 -2.06271 0.00173 0.06484 0.00000 0.06416 -1.99855 D15 0.59116 -0.00379 -0.43967 0.00000 -0.43791 0.15325 D16 2.74422 -0.00074 -0.45154 0.00000 -0.44903 2.29518 D17 -1.48891 -0.00180 -0.48613 0.00000 -0.48706 -1.97597 D18 -2.62197 -0.00288 -0.39834 0.00000 -0.39665 -3.01862 D19 -0.46892 0.00018 -0.41022 0.00000 -0.40777 -0.87669 D20 1.58114 -0.00089 -0.44481 0.00000 -0.44579 1.13534 D21 -1.17958 0.00782 0.51438 0.00000 0.51271 -0.66687 D22 0.92391 0.00367 0.53999 0.00000 0.54112 1.46503 D23 2.96506 0.00391 0.52316 0.00000 0.52117 -2.79696 D24 2.95047 0.00398 0.53256 0.00000 0.53021 -2.80251 D25 -1.22923 -0.00017 0.55818 0.00000 0.55862 -0.67061 D26 0.81192 0.00008 0.54134 0.00000 0.53867 1.35059 D27 0.87604 0.00489 0.57266 0.00000 0.57353 1.44958 D28 2.97953 0.00074 0.59828 0.00000 0.60194 -2.70171 D29 -1.26251 0.00099 0.58144 0.00000 0.58199 -0.68052 D30 1.34748 -0.00802 -0.27531 0.00000 -0.27197 1.07551 D31 -2.80654 -0.00532 -0.27711 0.00000 -0.27516 -3.08170 D32 -0.75405 -0.00412 -0.28753 0.00000 -0.28702 -1.04107 D33 -0.77013 -0.00263 -0.29388 0.00000 -0.29353 -1.06366 D34 1.35904 0.00007 -0.29567 0.00000 -0.29672 1.06232 D35 -2.87165 0.00127 -0.30609 0.00000 -0.30858 3.10295 D36 -2.81453 -0.00285 -0.27351 0.00000 -0.26999 -3.08452 D37 -0.68536 -0.00015 -0.27531 0.00000 -0.27318 -0.95854 D38 1.36713 0.00105 -0.28573 0.00000 -0.28504 1.08209 D39 -0.86002 0.00341 -0.08724 0.00000 -0.09051 -0.95053 D40 -3.07439 0.00359 -0.05464 0.00000 -0.05668 -3.13107 D41 1.22164 0.00205 -0.08108 0.00000 -0.08245 1.13919 D42 -2.99371 0.00049 -0.08161 0.00000 -0.08352 -3.07723 D43 1.07511 0.00066 -0.04900 0.00000 -0.04969 1.02541 D44 -0.91205 -0.00087 -0.07544 0.00000 -0.07546 -0.98751 D45 1.23574 0.00167 -0.07137 0.00000 -0.07183 1.16391 D46 -0.97863 0.00185 -0.03877 0.00000 -0.03801 -1.01663 D47 -2.96578 0.00032 -0.06521 0.00000 -0.06378 -3.02956 D48 3.03403 0.00026 0.06103 0.00000 0.06208 3.09612 D49 -0.03048 -0.00075 0.01652 0.00000 0.01753 -0.01296 D50 -0.11795 -0.00148 0.07661 0.00000 0.07832 -0.03963 D51 3.10072 -0.00249 0.03210 0.00000 0.03377 3.13449 D52 -2.87936 0.00026 0.19795 0.00000 0.19913 -2.68022 D53 -0.66164 -0.00135 0.16003 0.00000 0.16054 -0.50110 D54 1.32208 -0.00101 0.18865 0.00000 0.18841 1.51049 D55 0.27229 0.00192 0.18294 0.00000 0.18345 0.45574 D56 2.49001 0.00030 0.14502 0.00000 0.14486 2.63487 D57 -1.80946 0.00065 0.17364 0.00000 0.17272 -1.63673 D58 0.57393 -0.00356 -0.43373 0.00000 -0.43211 0.14182 D59 2.72557 -0.00059 -0.44502 0.00000 -0.44264 2.28292 D60 -1.50861 -0.00160 -0.47892 0.00000 -0.47988 -1.98849 D61 -2.63969 -0.00276 -0.39215 0.00000 -0.39054 -3.03023 D62 -0.48805 0.00022 -0.40344 0.00000 -0.40107 -0.88912 D63 1.56096 -0.00079 -0.43734 0.00000 -0.43831 1.12265 D64 -1.16552 0.00771 0.50985 0.00000 0.50817 -0.65735 D65 0.93786 0.00366 0.53530 0.00000 0.53637 1.47423 D66 2.97884 0.00386 0.51871 0.00000 0.51672 -2.78762 D67 2.96592 0.00392 0.52750 0.00000 0.52517 -2.79209 D68 -1.21388 -0.00014 0.55294 0.00000 0.55337 -0.66051 D69 0.82710 0.00006 0.53635 0.00000 0.53372 1.36082 D70 0.89252 0.00481 0.56701 0.00000 0.56783 1.46035 D71 2.99590 0.00075 0.59246 0.00000 0.59603 -2.69126 D72 -1.24630 0.00095 0.57586 0.00000 0.57637 -0.66993 D73 1.35176 -0.00794 -0.27824 0.00000 -0.27505 1.07671 D74 -2.80100 -0.00525 -0.28040 0.00000 -0.27853 -3.07952 D75 -0.74752 -0.00407 -0.29117 0.00000 -0.29072 -1.03825 D76 -0.76547 -0.00259 -0.29667 0.00000 -0.29638 -1.06185 D77 1.36496 0.00010 -0.29883 0.00000 -0.29986 1.06510 D78 -2.86475 0.00129 -0.30960 0.00000 -0.31206 3.10638 D79 -2.81000 -0.00286 -0.27640 0.00000 -0.27299 -3.08299 D80 -0.67957 -0.00017 -0.27856 0.00000 -0.27647 -0.95604 D81 1.37390 0.00101 -0.28933 0.00000 -0.28866 1.08524 D82 -0.87941 0.00355 -0.07913 0.00000 -0.08240 -0.96180 D83 -3.09530 0.00368 -0.04580 0.00000 -0.04781 3.14007 D84 1.19925 0.00214 -0.07176 0.00000 -0.07314 1.12611 D85 -3.01474 0.00060 -0.07285 0.00000 -0.07478 -3.08952 D86 1.05256 0.00073 -0.03952 0.00000 -0.04020 1.01236 D87 -0.93608 -0.00081 -0.06548 0.00000 -0.06553 -1.00161 D88 1.21369 0.00181 -0.06224 0.00000 -0.06274 1.15095 D89 -1.00220 0.00194 -0.02892 0.00000 -0.02816 -1.03036 D90 -2.99083 0.00041 -0.05488 0.00000 -0.05349 -3.04432 Item Value Threshold Converged? Maximum Force 0.014412 0.000450 NO RMS Force 0.003701 0.000300 NO Maximum Displacement 1.230313 0.001800 NO RMS Displacement 0.297671 0.001200 NO Predicted change in Energy=-1.287180D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.921132 0.253707 0.075928 2 6 0 -0.788923 0.340828 0.796964 3 6 0 0.078979 1.555856 0.880895 4 6 0 -0.547669 2.797637 0.228660 5 6 0 -1.301177 2.411644 -1.049466 6 6 0 -2.441195 1.444209 -0.690468 7 6 0 -2.695616 -1.004196 -0.000617 8 6 0 -2.818183 -1.687622 -1.152834 9 6 0 -3.535240 -2.992015 -1.300533 10 6 0 -4.307905 -3.410014 -0.039737 11 6 0 -3.522397 -3.033602 1.221872 12 6 0 -3.343991 -1.506839 1.265226 13 1 0 -0.409962 -0.516080 1.361613 14 1 0 0.309164 1.766228 1.946272 15 1 0 -1.230988 3.304331 0.931011 16 1 0 -1.700311 3.311440 -1.552285 17 1 0 -3.004905 1.132472 -1.593060 18 1 0 -2.356849 -1.326930 -2.076725 19 1 0 -4.230877 -2.928595 -2.163352 20 1 0 -5.304445 -2.937344 -0.018824 21 1 0 -4.045628 -3.389658 2.127783 22 1 0 -2.780249 -1.190991 2.166031 23 1 0 1.051906 1.326411 0.392057 24 1 0 0.241903 3.540224 0.002460 25 1 0 -0.610980 1.940348 -1.769391 26 1 0 -3.185162 1.977435 -0.057651 27 1 0 -4.342541 -1.026674 1.368354 28 1 0 -2.539371 -3.534272 1.220183 29 1 0 -4.501874 -4.499773 -0.063474 30 1 0 -2.789005 -3.775469 -1.559765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345132 0.000000 3 C 2.518732 1.495524 0.000000 4 C 2.895049 2.533197 1.536267 0.000000 5 C 2.511484 2.821345 2.522597 1.533092 0.000000 6 C 1.508352 2.481916 2.972023 2.502399 1.537678 7 C 1.479191 2.465908 3.876766 4.372663 3.835689 8 C 2.466437 3.469036 4.801015 5.213569 4.372182 9 C 3.877461 4.800999 6.205187 6.692091 5.852658 10 C 4.374118 5.210769 6.689707 7.262667 6.629605 11 C 3.831923 4.363393 5.843741 6.621089 6.304245 12 C 2.557045 3.187713 4.609180 5.236640 4.988527 13 H 2.128190 1.093952 2.182447 3.504749 3.896041 14 H 3.280263 2.135057 1.110076 2.179027 3.461821 15 H 3.242495 2.999290 2.185335 1.103159 2.173501 16 H 3.471249 3.895399 3.488310 2.182737 1.105335 17 H 2.175388 3.354026 3.976185 3.482735 2.198742 18 H 2.705952 3.673948 4.794917 5.059642 4.018288 19 H 4.525078 5.594608 6.924781 7.216472 6.192094 20 H 4.651730 5.639314 7.069625 7.455077 6.760182 21 H 4.690171 5.127742 6.559362 7.356970 7.161148 22 H 2.682120 2.861152 4.167965 4.964572 5.050353 23 H 3.176411 2.126964 1.112742 2.179414 2.965252 24 H 3.935138 3.453980 2.176213 1.107261 2.182049 25 H 2.822492 3.029242 2.765482 2.175123 1.103079 26 H 2.141695 3.025031 3.422458 2.776882 2.172933 27 H 3.028690 3.850292 5.143629 5.506842 5.188235 28 H 4.005038 4.273124 5.734134 6.711414 6.483699 29 H 5.410659 6.160988 7.651581 8.305015 7.680126 30 H 4.434293 5.147660 6.527265 7.171316 6.383918 6 7 8 9 10 6 C 0.000000 7 C 2.556426 0.000000 8 C 3.188145 1.345249 0.000000 9 C 4.609686 2.519162 1.495804 0.000000 10 C 5.241330 2.896371 2.534737 1.536665 0.000000 11 C 4.987668 2.509289 2.819008 2.522780 1.533090 12 C 3.653555 1.508442 2.481163 2.970765 2.500827 13 H 3.489940 2.705207 3.673483 4.794230 5.052979 14 H 3.823685 4.527066 5.595876 6.925465 7.214918 15 H 2.748426 4.645048 5.637480 7.066353 7.449308 16 H 2.185906 4.692869 5.138075 6.569923 7.366497 17 H 1.108883 2.682701 2.860348 4.168719 4.974414 18 H 3.099683 2.128179 1.093848 2.182565 3.506449 19 H 4.949117 3.276851 2.134681 1.110130 2.178862 20 H 5.277056 3.247058 3.004877 2.185373 1.103153 21 H 5.820912 3.470310 3.894355 3.488835 2.183426 22 H 3.901132 2.176332 3.356031 3.978790 3.481840 23 H 3.658892 4.430558 5.142826 6.523463 7.165733 24 H 3.474542 5.411172 6.166782 7.657333 8.307126 25 H 2.181723 4.018035 4.291159 5.753202 6.729437 26 H 1.112777 3.022091 3.842752 5.134466 5.503224 27 H 3.736192 2.141716 3.019422 3.411342 2.768434 28 H 5.333433 2.813548 3.019779 2.764020 2.174983 29 H 6.322218 3.935172 3.453942 2.176701 1.107142 30 H 5.302989 3.181135 2.127335 1.112596 2.179702 11 12 13 14 15 11 C 0.000000 12 C 1.537763 0.000000 13 H 4.005583 3.098293 0.000000 14 H 6.184172 4.952003 2.463310 0.000000 15 H 6.745706 5.265343 3.931290 2.401787 0.000000 16 H 7.160691 5.818579 4.980533 4.320366 2.527266 17 H 5.054484 3.905219 4.263982 4.889945 3.772888 18 H 3.892554 3.489334 4.033611 5.732343 5.635833 19 H 3.460160 3.816163 5.731055 7.716368 7.577847 20 H 2.173542 2.745635 5.632415 7.582731 7.513571 21 H 1.105089 2.186621 4.697078 6.751320 7.359616 22 H 2.199417 1.108610 2.592461 4.282279 4.912576 23 H 6.373582 5.302229 2.543987 1.777832 3.068264 24 H 7.672816 6.318707 4.327335 2.632487 1.757061 25 H 6.493395 5.344281 3.984675 3.831858 3.088208 26 H 5.182798 3.730334 3.991700 4.033687 2.560645 27 H 2.172982 1.112787 3.965593 5.456432 5.350760 28 H 1.103184 2.181726 3.696468 6.061078 6.968643 29 H 2.182005 3.473297 5.885952 8.151560 8.520078 30 H 2.970814 3.665415 4.981758 7.252679 7.665178 16 17 18 19 20 16 H 0.000000 17 H 2.539986 0.000000 18 H 4.713868 2.588932 0.000000 19 H 6.761301 4.280245 2.466742 0.000000 20 H 7.374862 4.932495 3.939127 2.398255 0.000000 21 H 7.996757 5.947894 4.978425 4.319808 2.529255 22 H 5.938352 4.424898 4.265997 4.885401 3.767613 23 H 3.910946 4.520621 4.975411 7.248653 7.664961 24 H 2.498353 4.345655 5.896245 8.157335 8.527680 25 H 1.764559 2.532712 3.717205 6.079922 6.991780 26 H 2.493648 1.761799 3.959999 5.440277 5.352375 27 H 5.859244 3.901429 3.987693 4.012819 2.549545 28 H 7.433329 5.468963 3.971811 3.830972 3.088219 29 H 8.430916 6.025175 4.326806 2.636575 1.757071 30 H 7.170048 4.912801 2.539558 1.777782 3.066659 21 22 23 24 25 21 H 0.000000 22 H 2.537082 0.000000 23 H 7.158136 4.916270 0.000000 24 H 8.421591 6.016547 2.389322 0.000000 25 H 7.442697 5.477094 2.795348 2.535048 0.000000 26 H 5.858516 3.891997 4.310315 3.767055 3.091576 27 H 2.499717 1.761831 5.965754 6.613573 5.707294 28 H 1.764500 2.538428 6.099943 7.698496 6.528990 29 H 2.498425 4.345426 8.062034 9.335380 7.715203 30 H 3.914839 4.534442 6.677678 8.071327 6.120319 26 27 28 29 30 26 H 0.000000 27 H 3.521035 0.000000 28 H 5.694631 3.092155 0.000000 29 H 6.609689 3.760044 2.536018 0.000000 30 H 5.958959 4.306185 2.801536 2.386928 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.738644 -0.036631 0.045928 2 6 0 1.391066 -1.034294 -0.577283 3 6 0 2.878777 -1.153643 -0.672487 4 6 0 3.628134 -0.132804 0.197266 5 6 0 2.908605 1.220822 0.178702 6 6 0 1.497551 1.050309 0.765475 7 6 0 -0.738545 0.040282 0.047815 8 6 0 -1.393513 1.034602 -0.578316 9 6 0 -2.881839 1.152792 -0.669672 10 6 0 -3.629926 0.125825 0.194646 11 6 0 -2.902460 -1.223563 0.177048 12 6 0 -1.496426 -1.043612 0.773204 13 1 0 0.847209 -1.830233 -1.094421 14 1 0 3.180557 -2.183409 -0.388269 15 1 0 3.720107 -0.496978 1.234512 16 1 0 3.479380 1.972485 0.754015 17 1 0 0.939656 2.008608 0.759305 18 1 0 -0.851715 1.828132 -1.101068 19 1 0 -3.183386 2.180355 -0.377147 20 1 0 -3.728652 0.487776 1.232042 21 1 0 -3.471755 -1.980967 0.745788 22 1 0 -0.934981 -1.999508 0.780679 23 1 0 3.173438 -1.026214 -1.737912 24 1 0 4.667999 -0.022741 -0.166867 25 1 0 2.850559 1.605772 -0.853397 26 1 0 1.581347 0.774153 1.840179 27 1 0 -1.589432 -0.756805 1.844365 28 1 0 -2.834653 -1.604535 -0.856042 29 1 0 -4.667318 0.010468 -0.174507 30 1 0 -3.178767 1.033125 -1.735215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3094571 0.4812820 0.4378438 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.4843409981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Lowest energy guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000004 -0.000026 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000735 -0.000022 -0.000698 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.133730877113E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9997 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 0.004483809 0.003832635 0.002042865 2 6 -0.002654039 -0.006820655 0.000703737 3 6 -0.000022470 0.001336597 0.000885319 4 6 0.004561960 0.002116346 -0.001749676 5 6 -0.003478225 0.000904016 0.000510336 6 6 -0.003132783 -0.000338575 -0.000804963 7 6 -0.002713087 -0.004924637 -0.002870834 8 6 0.003988974 0.005921789 -0.001158748 9 6 -0.001619678 -0.000329660 -0.000156119 10 6 0.000905574 -0.005161504 -0.000637813 11 6 -0.002015112 0.002363203 0.001843998 12 6 -0.000272066 0.002279456 0.002139333 13 1 -0.001273629 0.001015392 -0.001205346 14 1 0.000572258 0.000544399 -0.000718402 15 1 -0.001269376 -0.000692064 0.001491785 16 1 -0.000411714 -0.000415247 0.000502585 17 1 0.002710330 -0.000114715 0.000553721 18 1 -0.000520163 0.000040201 0.001915045 19 1 0.000181156 -0.000990438 0.000370244 20 1 -0.000725246 0.001803194 -0.000627983 21 1 -0.000179690 0.000722963 -0.000274495 22 1 0.000706854 -0.001835904 -0.001957381 23 1 -0.000664345 0.000425575 0.000600533 24 1 -0.000295321 -0.000553230 -0.000393767 25 1 0.000690354 -0.001209343 -0.000966914 26 1 -0.000064613 -0.001379337 -0.000139806 27 1 0.001131765 0.000791714 -0.000232896 28 1 0.001657280 -0.000184286 0.000002806 29 1 0.000557799 0.000377482 0.000241203 30 1 -0.000836555 0.000474631 0.000091633 ------------------------------------------------------------------- Cartesian Forces: Max 0.006820655 RMS 0.001947453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003725157 RMS 0.001028383 Search for a local minimum. Step number 34 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 34 ITU= 0 -1 1 1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00138 0.00293 0.00937 0.01883 Eigenvalues --- 0.01918 0.02103 0.02124 0.02126 0.02228 Eigenvalues --- 0.02442 0.03670 0.04050 0.04360 0.04444 Eigenvalues --- 0.04788 0.05397 0.05591 0.05702 0.05922 Eigenvalues --- 0.05964 0.06180 0.06335 0.06509 0.06813 Eigenvalues --- 0.06911 0.07241 0.08148 0.08231 0.08738 Eigenvalues --- 0.08797 0.08903 0.08962 0.09869 0.10019 Eigenvalues --- 0.10105 0.10140 0.10207 0.10221 0.12144 Eigenvalues --- 0.12416 0.12587 0.12690 0.15010 0.15993 Eigenvalues --- 0.17186 0.18603 0.18862 0.19204 0.21500 Eigenvalues --- 0.23008 0.25000 0.26051 0.32428 0.33640 Eigenvalues --- 0.35560 0.36831 0.37089 0.37197 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37334 0.37789 Eigenvalues --- 0.37984 0.38606 0.41360 0.41940 0.43595 Eigenvalues --- 0.44645 0.44686 0.45484 0.45554 0.46043 Eigenvalues --- 0.46433 0.46712 0.52002 0.80122 RFO step: Lambda=-1.53349716D-03 EMin= 8.12250405D-04 Quartic linear search produced a step of -0.04647. Iteration 1 RMS(Cart)= 0.07758423 RMS(Int)= 0.00234534 Iteration 2 RMS(Cart)= 0.00349749 RMS(Int)= 0.00018505 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00018503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54193 -0.00313 -0.00016 -0.00491 -0.00499 2.53694 R2 2.85037 -0.00175 -0.00016 -0.00553 -0.00582 2.84455 R3 2.79527 -0.00121 -0.00002 -0.00286 -0.00288 2.79238 R4 2.82613 0.00337 0.00013 0.00557 0.00593 2.83206 R5 2.06727 -0.00186 -0.00017 -0.00297 -0.00314 2.06412 R6 2.90312 0.00103 0.00032 0.00234 0.00278 2.90590 R7 2.09774 -0.00047 0.00006 -0.00002 0.00004 2.09778 R8 2.10278 -0.00093 -0.00013 -0.00354 -0.00366 2.09911 R9 2.89712 0.00125 0.00009 0.00648 0.00653 2.90366 R10 2.08467 0.00142 0.00010 -0.00182 -0.00172 2.08295 R11 2.09242 -0.00050 -0.00001 0.00003 0.00002 2.09244 R12 2.90579 -0.00170 -0.00015 0.00133 0.00094 2.90673 R13 2.08878 -0.00042 0.00000 -0.00219 -0.00218 2.08660 R14 2.08452 0.00158 0.00016 -0.00029 -0.00013 2.08438 R15 2.09548 -0.00180 -0.00011 0.00322 0.00311 2.09859 R16 2.10284 -0.00070 -0.00013 0.00250 0.00237 2.10521 R17 2.54215 -0.00321 -0.00017 -0.00530 -0.00537 2.53678 R18 2.85054 -0.00178 -0.00016 -0.00565 -0.00594 2.84460 R19 2.82666 0.00326 0.00012 0.00514 0.00550 2.83216 R20 2.06707 -0.00182 -0.00017 -0.00282 -0.00299 2.06408 R21 2.90388 0.00092 0.00030 0.00215 0.00257 2.90645 R22 2.09784 -0.00046 0.00006 0.00004 0.00010 2.09794 R23 2.10250 -0.00092 -0.00012 -0.00345 -0.00357 2.09893 R24 2.89712 0.00127 0.00009 0.00657 0.00662 2.90374 R25 2.08466 0.00142 0.00010 -0.00179 -0.00169 2.08297 R26 2.09219 -0.00047 -0.00001 0.00011 0.00010 2.09229 R27 2.90595 -0.00171 -0.00015 0.00133 0.00094 2.90689 R28 2.08832 -0.00037 0.00001 -0.00208 -0.00207 2.08624 R29 2.08471 0.00156 0.00015 -0.00028 -0.00013 2.08459 R30 2.09497 -0.00175 -0.00011 0.00336 0.00325 2.09822 R31 2.10286 -0.00070 -0.00013 0.00255 0.00242 2.10528 A1 2.10767 0.00335 -0.00017 0.01480 0.01412 2.12179 A2 2.12178 0.00037 0.00020 0.00283 0.00323 2.12500 A3 2.05373 -0.00373 -0.00003 -0.01757 -0.01741 2.03631 A4 2.17873 -0.00243 -0.00012 -0.00518 -0.00545 2.17329 A5 2.11475 0.00038 0.00008 -0.01050 -0.01038 2.10437 A6 1.98930 0.00204 0.00006 0.01532 0.01541 2.00471 A7 1.97813 0.00011 0.00119 0.00037 0.00156 1.97968 A8 1.90516 0.00082 -0.00069 -0.00102 -0.00171 1.90344 A9 1.89150 -0.00019 0.00026 -0.00013 0.00011 1.89161 A10 1.91650 -0.00052 -0.00045 -0.00894 -0.00941 1.90709 A11 1.91432 -0.00003 -0.00015 -0.00696 -0.00709 1.90723 A12 1.85396 -0.00020 -0.00026 0.01803 0.01777 1.87172 A13 1.92935 -0.00006 0.00157 0.00568 0.00708 1.93643 A14 1.93224 -0.00098 -0.00051 -0.00833 -0.00888 1.92336 A15 1.91554 0.00052 -0.00040 -0.00129 -0.00162 1.91392 A16 1.91983 0.00007 -0.00027 0.00514 0.00494 1.92477 A17 1.92732 -0.00002 -0.00076 0.00489 0.00419 1.93151 A18 1.83768 0.00048 0.00027 -0.00668 -0.00647 1.83121 A19 1.90515 0.00034 0.00087 0.01959 0.01967 1.92481 A20 1.93026 0.00047 -0.00037 0.00574 0.00553 1.93579 A21 1.92213 -0.00032 -0.00016 -0.00783 -0.00767 1.91446 A22 1.92906 -0.00027 -0.00024 -0.00366 -0.00378 1.92529 A23 1.92565 -0.00054 -0.00028 -0.01020 -0.01029 1.91535 A24 1.85131 0.00031 0.00014 -0.00465 -0.00466 1.84665 A25 1.93861 -0.00037 -0.00051 0.01933 0.01790 1.95651 A26 1.94654 0.00036 -0.00004 -0.00318 -0.00292 1.94363 A27 1.89629 -0.00080 0.00015 0.00133 0.00159 1.89788 A28 1.94306 -0.00069 -0.00025 -0.00820 -0.00809 1.93498 A29 1.90388 0.00115 0.00025 0.00422 0.00448 1.90836 A30 1.83147 0.00042 0.00046 -0.01508 -0.01475 1.81671 A31 2.12240 0.00036 0.00020 0.00265 0.00306 2.12546 A32 2.05443 -0.00370 -0.00004 -0.01769 -0.01753 2.03690 A33 2.10634 0.00334 -0.00017 0.01513 0.01442 2.12076 A34 2.17885 -0.00237 -0.00015 -0.00472 -0.00503 2.17382 A35 2.11470 0.00037 0.00009 -0.01054 -0.01040 2.10430 A36 1.98923 0.00199 0.00007 0.01491 0.01503 2.00426 A37 1.97930 0.00011 0.00116 0.00052 0.00164 1.98094 A38 1.90426 0.00082 -0.00067 -0.00100 -0.00166 1.90260 A39 1.89182 -0.00020 0.00026 -0.00046 -0.00021 1.89161 A40 1.91575 -0.00051 -0.00043 -0.00855 -0.00900 1.90675 A41 1.91439 -0.00003 -0.00015 -0.00716 -0.00728 1.90711 A42 1.85399 -0.00020 -0.00026 0.01799 0.01772 1.87171 A43 1.92919 -0.00005 0.00157 0.00634 0.00770 1.93688 A44 1.93182 -0.00097 -0.00051 -0.00832 -0.00887 1.92295 A45 1.91585 0.00051 -0.00039 -0.00159 -0.00191 1.91394 A46 1.91989 0.00007 -0.00027 0.00497 0.00477 1.92467 A47 1.92739 -0.00001 -0.00076 0.00481 0.00413 1.93151 A48 1.83784 0.00047 0.00027 -0.00684 -0.00664 1.83121 A49 1.90330 0.00035 0.00090 0.02036 0.02039 1.92369 A50 1.93146 0.00047 -0.00039 0.00544 0.00523 1.93669 A51 1.92183 -0.00033 -0.00015 -0.00790 -0.00772 1.91412 A52 1.93020 -0.00027 -0.00025 -0.00396 -0.00406 1.92613 A53 1.92544 -0.00054 -0.00028 -0.01029 -0.01038 1.91506 A54 1.85140 0.00031 0.00014 -0.00468 -0.00471 1.84669 A55 1.93590 -0.00039 -0.00048 0.02017 0.01871 1.95461 A56 1.94804 0.00037 -0.00006 -0.00360 -0.00333 1.94471 A57 1.89620 -0.00080 0.00016 0.00125 0.00152 1.89772 A58 1.94418 -0.00068 -0.00026 -0.00854 -0.00841 1.93577 A59 1.90384 0.00116 0.00025 0.00442 0.00467 1.90851 A60 1.83182 0.00041 0.00045 -0.01527 -0.01495 1.81687 D1 -0.04082 -0.00048 0.00148 -0.00163 -0.00026 -0.04108 D2 3.13311 -0.00021 0.00059 0.01283 0.01327 -3.13680 D3 3.09626 -0.00014 0.00118 0.01671 0.01791 3.11416 D4 -0.01300 0.00013 0.00029 0.03117 0.03144 0.01844 D5 0.44559 0.00022 0.00380 -0.06232 -0.05871 0.38688 D6 2.62418 -0.00068 0.00307 -0.06094 -0.05804 2.56613 D7 -1.64865 -0.00045 0.00370 -0.08021 -0.07654 -1.72519 D8 -2.69165 -0.00011 0.00408 -0.08001 -0.07605 -2.76770 D9 -0.51307 -0.00102 0.00336 -0.07863 -0.07538 -0.58845 D10 1.49729 -0.00079 0.00398 -0.09790 -0.09388 1.40342 D11 -1.98848 -0.00021 0.00191 0.02474 0.02684 -1.96164 D12 1.14743 0.00014 0.00163 0.04329 0.04491 1.19234 D13 1.14873 0.00014 0.00161 0.04262 0.04424 1.19296 D14 -1.99855 0.00049 0.00134 0.06116 0.06231 -1.93624 D15 0.15325 0.00019 -0.00894 0.04874 0.03988 0.19313 D16 2.29518 0.00020 -0.00921 0.03671 0.02758 2.32276 D17 -1.97597 0.00029 -0.00975 0.05746 0.04780 -1.92816 D18 -3.01862 -0.00008 -0.00810 0.03480 0.02663 -2.99199 D19 -0.87669 -0.00007 -0.00838 0.02277 0.01434 -0.86235 D20 1.13534 0.00002 -0.00891 0.04352 0.03456 1.16990 D21 -0.66687 0.00076 0.01044 -0.02637 -0.01585 -0.68271 D22 1.46503 0.00015 0.01082 -0.02164 -0.01084 1.45419 D23 -2.79696 0.00048 0.01063 -0.03538 -0.02472 -2.82168 D24 -2.80251 0.00001 0.01083 -0.01870 -0.00780 -2.81031 D25 -0.67061 -0.00060 0.01122 -0.01397 -0.00280 -0.67341 D26 1.35059 -0.00027 0.01103 -0.02771 -0.01668 1.33391 D27 1.44958 0.00057 0.01149 -0.03131 -0.01976 1.42982 D28 -2.70171 -0.00004 0.01188 -0.02659 -0.01475 -2.71647 D29 -0.68052 0.00029 0.01168 -0.04033 -0.02863 -0.70915 D30 1.07551 -0.00099 -0.00570 -0.03634 -0.04226 1.03325 D31 -3.08170 -0.00080 -0.00567 -0.02434 -0.03012 -3.11182 D32 -1.04107 -0.00034 -0.00581 -0.03134 -0.03719 -1.07825 D33 -1.06366 0.00023 -0.00593 -0.03313 -0.03918 -1.10284 D34 1.06232 0.00042 -0.00591 -0.02113 -0.02704 1.03528 D35 3.10295 0.00088 -0.00605 -0.02813 -0.03410 3.06885 D36 -3.08452 -0.00038 -0.00567 -0.03089 -0.03669 -3.12120 D37 -0.95854 -0.00020 -0.00564 -0.01889 -0.02454 -0.98308 D38 1.08209 0.00027 -0.00579 -0.02589 -0.03161 1.05048 D39 -0.95053 0.00084 -0.00161 0.07953 0.07794 -0.87259 D40 -3.13107 0.00115 -0.00101 0.07537 0.07446 -3.05661 D41 1.13919 0.00035 -0.00157 0.09583 0.09423 1.23342 D42 -3.07723 0.00020 -0.00155 0.06187 0.06036 -3.01687 D43 1.02541 0.00051 -0.00095 0.05771 0.05688 1.08229 D44 -0.98751 -0.00029 -0.00152 0.07817 0.07665 -0.91085 D45 1.16391 0.00032 -0.00142 0.07600 0.07447 1.23837 D46 -1.01663 0.00063 -0.00082 0.07184 0.07098 -0.94565 D47 -3.02956 -0.00017 -0.00138 0.09230 0.09076 -2.93880 D48 3.09612 -0.00014 0.00118 0.01701 0.01819 3.11431 D49 -0.01296 0.00013 0.00029 0.03082 0.03109 0.01814 D50 -0.03963 -0.00048 0.00146 -0.00198 -0.00065 -0.04027 D51 3.13449 -0.00022 0.00057 0.01184 0.01226 -3.13644 D52 -2.68022 -0.00013 0.00393 -0.08155 -0.07775 -2.75797 D53 -0.50110 -0.00103 0.00320 -0.08027 -0.07719 -0.57828 D54 1.51049 -0.00081 0.00381 -0.10006 -0.09621 1.41428 D55 0.45574 0.00021 0.00366 -0.06322 -0.05976 0.39598 D56 2.63487 -0.00069 0.00293 -0.06194 -0.05920 2.57567 D57 -1.63673 -0.00047 0.00354 -0.08173 -0.07823 -1.71496 D58 0.14182 0.00020 -0.00881 0.04956 0.04083 0.18265 D59 2.28292 0.00023 -0.00907 0.03815 0.02916 2.31208 D60 -1.98849 0.00031 -0.00960 0.05868 0.04918 -1.93931 D61 -3.03023 -0.00007 -0.00797 0.03622 0.02819 -3.00204 D62 -0.88912 -0.00005 -0.00824 0.02482 0.01652 -0.87261 D63 1.12265 0.00004 -0.00876 0.04534 0.03654 1.15918 D64 -0.65735 0.00077 0.01035 -0.02625 -0.01580 -0.67315 D65 1.47423 0.00016 0.01073 -0.02129 -0.01058 1.46365 D66 -2.78762 0.00048 0.01054 -0.03540 -0.02482 -2.81245 D67 -2.79209 0.00001 0.01073 -0.01899 -0.00819 -2.80028 D68 -0.66051 -0.00060 0.01112 -0.01403 -0.00297 -0.66348 D69 1.36082 -0.00029 0.01092 -0.02814 -0.01721 1.34361 D70 1.46035 0.00056 0.01138 -0.03167 -0.02022 1.44013 D71 -2.69126 -0.00005 0.01177 -0.02671 -0.01500 -2.70625 D72 -0.66993 0.00027 0.01157 -0.04082 -0.02923 -0.69916 D73 1.07671 -0.00101 -0.00575 -0.03778 -0.04377 1.03294 D74 -3.07952 -0.00081 -0.00573 -0.02582 -0.03168 -3.11120 D75 -1.03825 -0.00035 -0.00589 -0.03309 -0.03902 -1.07726 D76 -1.06185 0.00020 -0.00599 -0.03490 -0.04101 -1.10286 D77 1.06510 0.00040 -0.00597 -0.02294 -0.02892 1.03618 D78 3.10638 0.00086 -0.00612 -0.03022 -0.03626 3.07012 D79 -3.08299 -0.00041 -0.00573 -0.03232 -0.03817 -3.12116 D80 -0.95604 -0.00021 -0.00571 -0.02036 -0.02608 -0.98212 D81 1.08524 0.00025 -0.00586 -0.02763 -0.03342 1.05182 D82 -0.96180 0.00088 -0.00144 0.08151 0.08009 -0.88172 D83 3.14007 0.00119 -0.00083 0.07750 0.07676 -3.06635 D84 1.12611 0.00039 -0.00138 0.09827 0.09686 1.22297 D85 -3.08952 0.00024 -0.00138 0.06389 0.06257 -3.02695 D86 1.01236 0.00054 -0.00076 0.05987 0.05925 1.07160 D87 -1.00161 -0.00026 -0.00132 0.08065 0.07934 -0.92227 D88 1.15095 0.00035 -0.00123 0.07833 0.07697 1.22792 D89 -1.03036 0.00066 -0.00062 0.07431 0.07365 -0.95671 D90 -3.04432 -0.00014 -0.00117 0.09509 0.09374 -2.95058 Item Value Threshold Converged? Maximum Force 0.003725 0.000450 NO RMS Force 0.001028 0.000300 NO Maximum Displacement 0.288942 0.001800 NO RMS Displacement 0.078175 0.001200 NO Predicted change in Energy=-9.536952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873486 0.225124 0.051248 2 6 0 -0.733032 0.317573 0.753457 3 6 0 0.114657 1.550557 0.838072 4 6 0 -0.568701 2.802882 0.264194 5 6 0 -1.365239 2.461383 -1.004620 6 6 0 -2.439229 1.405553 -0.691968 7 6 0 -2.644656 -1.033482 -0.017319 8 6 0 -2.758680 -1.731493 -1.158299 9 6 0 -3.495752 -3.029725 -1.290455 10 6 0 -4.338777 -3.384934 -0.054066 11 6 0 -3.606940 -2.997783 1.240400 12 6 0 -3.311825 -1.488153 1.253147 13 1 0 -0.334800 -0.550742 1.283111 14 1 0 0.383204 1.733693 1.899517 15 1 0 -1.230495 3.255682 1.020472 16 1 0 -1.830690 3.366278 -1.433261 17 1 0 -2.962560 1.087322 -1.618319 18 1 0 -2.264018 -1.389887 -2.070251 19 1 0 -4.155662 -2.981801 -2.181928 20 1 0 -5.318145 -2.881653 -0.104309 21 1 0 -4.198530 -3.281001 2.128437 22 1 0 -2.715415 -1.208473 2.146963 23 1 0 1.060648 1.363776 0.286623 24 1 0 0.192690 3.578007 0.050850 25 1 0 -0.681478 2.078755 -1.780955 26 1 0 -3.241497 1.867599 -0.072336 27 1 0 -4.265981 -0.926547 1.376966 28 1 0 -2.662326 -3.562453 1.316020 29 1 0 -4.573558 -4.466923 -0.061599 30 1 0 -2.754353 -3.836441 -1.472667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342490 0.000000 3 C 2.515667 1.498662 0.000000 4 C 2.897007 2.538335 1.537736 0.000000 5 C 2.524684 2.843666 2.532827 1.536549 0.000000 6 C 1.505273 2.486777 2.980668 2.523024 1.538175 7 C 1.477665 2.464498 3.875921 4.371102 3.850423 8 C 2.464736 3.457851 4.797231 5.232596 4.421030 9 C 3.876332 4.797353 6.208435 6.708492 5.896868 10 C 4.372787 5.230874 6.707314 7.252850 6.627586 11 C 3.847866 4.414527 5.890632 6.620543 6.314098 12 C 2.539428 3.187556 4.598568 5.188038 4.948287 13 H 2.118256 1.092288 2.194431 3.512790 3.920256 14 H 3.283981 2.136547 1.110100 2.173378 3.467073 15 H 3.246092 2.991864 2.179485 1.102251 2.179465 16 H 3.474543 3.909116 3.498596 2.188923 1.104180 17 H 2.171848 3.344941 3.964557 3.495363 2.194563 18 H 2.694724 3.637673 4.771022 5.089504 4.095809 19 H 4.525458 5.587195 6.920860 7.232729 6.229026 20 H 4.641328 5.656330 7.074454 7.416667 6.707015 21 H 4.691850 5.181697 6.603982 7.325620 7.128714 22 H 2.675082 2.863655 4.163503 4.923838 5.022280 23 H 3.156117 2.128324 1.110803 2.174007 2.959219 24 H 3.938389 3.461365 2.176318 1.107271 2.188152 25 H 2.865973 3.086691 2.787854 2.172490 1.103009 26 H 2.141133 3.062174 3.491866 2.851639 2.177631 27 H 2.967811 3.797147 5.061269 5.368127 5.056118 28 H 4.070338 4.369583 5.838060 6.782853 6.584406 29 H 5.414649 6.189132 7.681070 8.306328 7.693115 30 H 4.426574 5.128080 6.526139 7.202387 6.466166 6 7 8 9 10 6 C 0.000000 7 C 2.538946 0.000000 8 C 3.187565 1.342408 0.000000 9 C 4.598490 2.515994 1.498714 0.000000 10 C 5.192683 2.898399 2.539666 1.538026 0.000000 11 C 4.948430 2.523157 2.841970 2.533498 1.536592 12 C 3.594222 1.505298 2.486013 2.979964 2.522145 13 H 3.486638 2.694363 3.637286 4.770766 5.084537 14 H 3.845725 4.527633 5.588309 6.921876 7.232837 15 H 2.795795 4.633982 5.652814 7.069520 7.410386 16 H 2.182723 4.693115 5.188839 6.610725 7.332908 17 H 1.110528 2.676206 2.863373 4.164356 4.933754 18 H 3.121673 2.118122 1.092264 2.194155 3.514234 19 H 4.941153 3.280948 2.136035 1.110181 2.173441 20 H 5.197464 3.251283 2.997436 2.179446 1.102260 21 H 5.745747 3.474209 3.908552 3.499408 2.189472 22 H 3.868972 2.172497 3.346668 3.967585 3.495256 23 H 3.634353 4.423630 5.124037 6.523097 7.198618 24 H 3.492611 5.414888 6.193821 7.685429 8.308293 25 H 2.174576 4.080503 4.384115 5.852973 6.797785 26 H 1.114031 2.962350 3.790237 5.052944 5.365953 27 H 3.613337 2.141065 3.057363 3.483066 2.845490 28 H 5.363103 2.858985 3.079603 2.787850 2.172357 29 H 6.280023 3.938418 3.461085 2.176532 1.107194 30 H 5.309171 3.160166 2.128298 1.110705 2.174095 11 12 13 14 15 11 C 0.000000 12 C 1.538258 0.000000 13 H 4.086164 3.121268 0.000000 14 H 6.224351 4.944828 2.472677 0.000000 15 H 6.693405 5.185561 3.919197 2.386041 0.000000 16 H 7.127749 5.742478 4.995939 4.321350 2.528492 17 H 5.027483 3.873032 4.243427 4.897663 3.829498 18 H 3.917803 3.486048 3.958672 5.702946 5.674685 19 H 3.466076 3.839634 5.702239 7.713325 7.597247 20 H 2.179438 2.794611 5.673782 7.604085 7.459282 21 H 1.103993 2.183273 4.805965 6.796458 7.263955 22 H 2.195063 1.110330 2.616521 4.280072 4.837628 23 H 6.459045 5.309066 2.570144 1.788071 3.060585 24 H 7.687212 6.276394 4.340885 2.618274 1.752004 25 H 6.592280 5.370971 4.052522 3.846881 3.087810 26 H 5.052600 3.608729 4.016777 4.128510 2.676777 27 H 2.177843 1.114067 3.950218 5.381901 5.179990 28 H 1.103116 2.174517 3.806424 6.137173 6.973123 29 H 2.188133 3.491934 5.925520 8.176986 8.484431 30 H 2.964960 3.640783 4.923857 7.227883 7.670469 16 17 18 19 20 16 H 0.000000 17 H 2.551278 0.000000 18 H 4.818157 2.613191 0.000000 19 H 6.801773 4.277723 2.474870 0.000000 20 H 7.277712 4.857341 3.926574 2.382833 0.000000 21 H 7.904346 5.886259 4.994760 4.320949 2.529461 22 H 5.876146 4.416912 4.245182 4.894722 3.826481 23 H 3.915080 4.459981 4.918426 7.224104 7.672385 24 H 2.518229 4.352613 5.934177 8.180742 8.492383 25 H 1.760482 2.492534 3.823559 6.151420 6.993959 26 H 2.467495 1.754053 3.944407 5.366820 5.183520 27 H 5.679469 3.837487 4.013209 4.111200 2.669019 28 H 7.500499 5.506441 4.042960 3.847447 3.087749 29 H 8.412123 5.989017 4.340139 2.622216 1.751946 30 H 7.261810 4.930316 2.565768 1.788051 3.058930 21 22 23 24 25 21 H 0.000000 22 H 2.548597 0.000000 23 H 7.254322 4.933152 0.000000 24 H 8.405068 5.980064 2.389929 0.000000 25 H 7.508661 5.511017 2.796618 2.523377 0.000000 26 H 5.680440 3.829395 4.346394 3.838530 3.085071 27 H 2.472390 1.754033 5.899780 6.475287 5.643843 28 H 1.760442 2.496899 6.260026 7.793455 6.733368 29 H 2.518594 4.352923 8.115576 9.351506 7.807072 30 H 3.919453 4.473193 6.685177 8.122820 6.275460 26 27 28 29 30 26 H 0.000000 27 H 3.310181 0.000000 28 H 5.634575 3.086004 0.000000 29 H 6.473073 3.833841 2.523630 0.000000 30 H 5.893582 4.344297 2.803625 2.387075 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.738204 -0.030912 -0.006310 2 6 0 1.401820 -1.010618 -0.640400 3 6 0 2.895015 -1.117599 -0.710483 4 6 0 3.622475 -0.149825 0.237593 5 6 0 2.916027 1.214082 0.278472 6 6 0 1.462589 1.047750 0.753691 7 6 0 -0.738047 0.033694 -0.004686 8 6 0 -1.403647 1.010790 -0.640547 9 6 0 -2.897045 1.117731 -0.707408 10 6 0 -3.624427 0.143824 0.234899 11 6 0 -2.911426 -1.216682 0.276929 12 6 0 -1.461444 -1.042326 0.760036 13 1 0 0.859754 -1.782773 -1.190885 14 1 0 3.195410 -2.159289 -0.471803 15 1 0 3.680190 -0.580717 1.250489 16 1 0 3.455993 1.918075 0.935773 17 1 0 0.917092 2.013778 0.703735 18 1 0 -0.863248 1.781259 -1.194973 19 1 0 -3.196524 2.157938 -0.460864 20 1 0 -3.689410 0.572481 1.248313 21 1 0 -3.450979 -1.925409 0.929147 22 1 0 -0.912167 -2.006497 0.721293 23 1 0 3.212055 -0.914763 -1.755579 24 1 0 4.675829 -0.034869 -0.083779 25 1 0 2.929786 1.669995 -0.725810 26 1 0 1.456040 0.788302 1.837070 27 1 0 -1.462380 -0.773781 1.841252 28 1 0 -2.916827 -1.669968 -0.728739 29 1 0 -4.675486 0.024251 -0.091991 30 1 0 -3.215688 0.922547 -1.753369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3026346 0.4788022 0.4392168 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.2846107598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000117 0.000014 -0.001326 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.142135650353E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9997 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 0.003192009 0.005391945 0.000599212 2 6 0.000287933 -0.004309732 -0.000260124 3 6 -0.002387734 0.000271196 0.000253061 4 6 0.001739245 0.001003168 -0.002256831 5 6 -0.000962909 -0.001152184 0.002171259 6 6 -0.004608881 0.002924577 -0.000698883 7 6 -0.003482149 -0.005154782 -0.000357859 8 6 0.003507631 0.001998831 -0.001480934 9 6 -0.001121929 0.001750094 0.001312553 10 6 0.001087461 -0.002526778 0.001009147 11 6 -0.000545686 0.002109106 -0.001568676 12 6 -0.003350834 0.001656592 0.004020849 13 1 -0.000034911 0.001562048 0.000195929 14 1 0.001425559 -0.000059778 -0.001074038 15 1 -0.002373214 -0.000658854 0.001138943 16 1 -0.000343547 0.000284387 0.001091163 17 1 0.003105085 -0.000205457 0.000597831 18 1 -0.001311466 -0.000752194 0.000358034 19 1 0.001088714 -0.001442597 -0.000009464 20 1 -0.000885527 0.002536838 0.000269393 21 1 -0.001008081 0.000479682 -0.000537098 22 1 0.000851849 -0.002091086 -0.002236047 23 1 0.000348205 -0.000136546 0.001224282 24 1 -0.000478866 -0.000849763 -0.001219228 25 1 0.001314946 -0.001123973 -0.001238029 26 1 0.001218652 -0.001101164 0.000335430 27 1 0.001056367 -0.000233976 -0.001247313 28 1 0.001938013 -0.000785141 -0.000133472 29 1 0.001194743 0.000418639 0.000895000 30 1 -0.000460674 0.000196903 -0.001154090 ------------------------------------------------------------------- Cartesian Forces: Max 0.005391945 RMS 0.001799502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002832332 RMS 0.000839506 Search for a local minimum. Step number 35 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 34 35 DE= -8.40D-04 DEPred=-9.54D-04 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 8.9191D-01 1.4521D+00 Trust test= 8.81D-01 RLast= 4.84D-01 DXMaxT set to 8.92D-01 ITU= 1 0 -1 1 1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00135 0.00398 0.01013 0.01883 Eigenvalues --- 0.01952 0.02099 0.02128 0.02154 0.02224 Eigenvalues --- 0.02411 0.03662 0.04030 0.04389 0.04389 Eigenvalues --- 0.04876 0.05369 0.05371 0.05579 0.05888 Eigenvalues --- 0.06170 0.06277 0.06374 0.06495 0.06748 Eigenvalues --- 0.06917 0.07119 0.08264 0.08351 0.08911 Eigenvalues --- 0.08988 0.09035 0.09183 0.10029 0.10109 Eigenvalues --- 0.10186 0.10201 0.10204 0.10338 0.12226 Eigenvalues --- 0.12294 0.12628 0.12650 0.14714 0.15986 Eigenvalues --- 0.17293 0.18036 0.18814 0.19365 0.19570 Eigenvalues --- 0.23073 0.24875 0.24998 0.32187 0.33640 Eigenvalues --- 0.35664 0.36757 0.37102 0.37174 0.37219 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37263 0.37587 Eigenvalues --- 0.38053 0.38803 0.40646 0.41427 0.42005 Eigenvalues --- 0.44843 0.44990 0.45158 0.45547 0.46035 Eigenvalues --- 0.46720 0.47068 0.54583 0.78701 RFO step: Lambda=-1.12597605D-03 EMin= 7.76175353D-04 Quartic linear search produced a step of 0.13526. Iteration 1 RMS(Cart)= 0.10293104 RMS(Int)= 0.00333631 Iteration 2 RMS(Cart)= 0.00489889 RMS(Int)= 0.00009988 Iteration 3 RMS(Cart)= 0.00000835 RMS(Int)= 0.00009976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53694 -0.00052 -0.00068 -0.00067 -0.00130 2.53564 R2 2.84455 -0.00067 -0.00079 0.00075 -0.00002 2.84453 R3 2.79238 0.00236 -0.00039 0.00764 0.00725 2.79963 R4 2.83206 0.00004 0.00080 0.00208 0.00293 2.83499 R5 2.06412 -0.00116 -0.00043 -0.00441 -0.00484 2.05929 R6 2.90590 0.00051 0.00038 -0.00013 0.00021 2.90611 R7 2.09778 -0.00069 0.00001 -0.00324 -0.00323 2.09456 R8 2.09911 -0.00029 -0.00050 0.00181 0.00131 2.10042 R9 2.90366 -0.00236 0.00088 -0.00231 -0.00141 2.90225 R10 2.08295 0.00194 -0.00023 0.00685 0.00662 2.08957 R11 2.09244 -0.00069 0.00000 -0.00183 -0.00183 2.09061 R12 2.90673 -0.00277 0.00013 -0.00411 -0.00406 2.90267 R13 2.08660 -0.00005 -0.00030 0.00120 0.00090 2.08750 R14 2.08438 0.00208 -0.00002 0.00561 0.00559 2.08997 R15 2.09859 -0.00190 0.00042 -0.00512 -0.00470 2.09389 R16 2.10521 -0.00115 0.00032 -0.00350 -0.00318 2.10203 R17 2.53678 -0.00040 -0.00073 -0.00040 -0.00109 2.53570 R18 2.84460 -0.00068 -0.00080 0.00076 -0.00003 2.84457 R19 2.83216 0.00005 0.00074 0.00207 0.00286 2.83502 R20 2.06408 -0.00113 -0.00040 -0.00430 -0.00470 2.05938 R21 2.90645 0.00042 0.00035 -0.00038 -0.00006 2.90639 R22 2.09794 -0.00070 0.00001 -0.00324 -0.00323 2.09471 R23 2.09893 -0.00026 -0.00048 0.00186 0.00137 2.10030 R24 2.90374 -0.00239 0.00089 -0.00238 -0.00147 2.90227 R25 2.08297 0.00193 -0.00023 0.00685 0.00662 2.08959 R26 2.09229 -0.00067 0.00001 -0.00179 -0.00178 2.09052 R27 2.90689 -0.00283 0.00013 -0.00425 -0.00421 2.90268 R28 2.08624 -0.00001 -0.00028 0.00126 0.00098 2.08722 R29 2.08459 0.00205 -0.00002 0.00556 0.00554 2.09013 R30 2.09822 -0.00187 0.00044 -0.00506 -0.00462 2.09360 R31 2.10528 -0.00116 0.00033 -0.00351 -0.00318 2.10210 A1 2.12179 0.00182 0.00191 0.01230 0.01395 2.13574 A2 2.12500 0.00012 0.00044 -0.00320 -0.00265 2.12235 A3 2.03631 -0.00195 -0.00236 -0.00915 -0.01140 2.02492 A4 2.17329 -0.00193 -0.00074 -0.00939 -0.01034 2.16295 A5 2.10437 0.00189 -0.00140 0.01196 0.01065 2.11502 A6 2.00471 0.00005 0.00208 -0.00227 -0.00010 2.00461 A7 1.97968 -0.00021 0.00021 -0.00263 -0.00275 1.97693 A8 1.90344 0.00050 -0.00023 0.01149 0.01128 1.91472 A9 1.89161 -0.00015 0.00001 -0.00281 -0.00264 1.88896 A10 1.90709 0.00025 -0.00127 0.00735 0.00617 1.91326 A11 1.90723 0.00047 -0.00096 0.00425 0.00333 1.91056 A12 1.87172 -0.00091 0.00240 -0.01880 -0.01642 1.85530 A13 1.93643 0.00078 0.00096 0.00175 0.00245 1.93888 A14 1.92336 -0.00031 -0.00120 -0.00429 -0.00552 1.91784 A15 1.91392 0.00013 -0.00022 0.00490 0.00484 1.91876 A16 1.92477 -0.00068 0.00067 -0.00840 -0.00762 1.91715 A17 1.93151 -0.00087 0.00057 -0.00595 -0.00536 1.92615 A18 1.83121 0.00094 -0.00087 0.01246 0.01154 1.84275 A19 1.92481 0.00017 0.00266 0.00560 0.00802 1.93283 A20 1.93579 -0.00028 0.00075 -0.00585 -0.00505 1.93073 A21 1.91446 -0.00014 -0.00104 0.00054 -0.00039 1.91407 A22 1.92529 -0.00026 -0.00051 -0.00511 -0.00547 1.91981 A23 1.91535 0.00007 -0.00139 -0.00039 -0.00181 1.91354 A24 1.84665 0.00046 -0.00063 0.00516 0.00448 1.85113 A25 1.95651 -0.00051 0.00242 0.00018 0.00218 1.95869 A26 1.94363 0.00016 -0.00039 -0.00825 -0.00856 1.93506 A27 1.89788 -0.00061 0.00022 -0.00652 -0.00618 1.89170 A28 1.93498 -0.00066 -0.00109 -0.00693 -0.00790 1.92708 A29 1.90836 0.00082 0.00061 0.00470 0.00537 1.91373 A30 1.81671 0.00093 -0.00200 0.01828 0.01625 1.83296 A31 2.12546 0.00013 0.00041 -0.00321 -0.00268 2.12277 A32 2.03690 -0.00193 -0.00237 -0.00911 -0.01137 2.02554 A33 2.12076 0.00180 0.00195 0.01227 0.01395 2.13471 A34 2.17382 -0.00196 -0.00068 -0.00930 -0.01020 2.16362 A35 2.10430 0.00190 -0.00141 0.01197 0.01067 2.11496 A36 2.00426 0.00006 0.00203 -0.00240 -0.00027 2.00399 A37 1.98094 -0.00021 0.00022 -0.00262 -0.00273 1.97821 A38 1.90260 0.00052 -0.00022 0.01155 0.01135 1.91395 A39 1.89161 -0.00016 -0.00003 -0.00277 -0.00265 1.88896 A40 1.90675 0.00024 -0.00122 0.00716 0.00604 1.91279 A41 1.90711 0.00047 -0.00098 0.00427 0.00332 1.91043 A42 1.87171 -0.00091 0.00240 -0.01875 -0.01637 1.85534 A43 1.93688 0.00079 0.00104 0.00172 0.00250 1.93939 A44 1.92295 -0.00029 -0.00120 -0.00409 -0.00532 1.91763 A45 1.91394 0.00011 -0.00026 0.00472 0.00463 1.91858 A46 1.92467 -0.00069 0.00065 -0.00829 -0.00753 1.91714 A47 1.93151 -0.00087 0.00056 -0.00599 -0.00541 1.92610 A48 1.83121 0.00094 -0.00090 0.01240 0.01145 1.84266 A49 1.92369 0.00020 0.00276 0.00560 0.00811 1.93180 A50 1.93669 -0.00030 0.00071 -0.00604 -0.00528 1.93141 A51 1.91412 -0.00014 -0.00104 0.00074 -0.00021 1.91391 A52 1.92613 -0.00028 -0.00055 -0.00524 -0.00564 1.92049 A53 1.91506 0.00007 -0.00140 -0.00029 -0.00172 1.91335 A54 1.84669 0.00046 -0.00064 0.00519 0.00451 1.85120 A55 1.95461 -0.00051 0.00253 0.00008 0.00218 1.95680 A56 1.94471 0.00016 -0.00045 -0.00822 -0.00859 1.93613 A57 1.89772 -0.00059 0.00021 -0.00631 -0.00598 1.89175 A58 1.93577 -0.00066 -0.00114 -0.00697 -0.00798 1.92778 A59 1.90851 0.00080 0.00063 0.00464 0.00534 1.91385 A60 1.81687 0.00093 -0.00202 0.01823 0.01617 1.83304 D1 -0.04108 -0.00032 -0.00004 -0.01465 -0.01473 -0.05581 D2 -3.13680 -0.00055 0.00180 -0.02286 -0.02117 3.12522 D3 3.11416 -0.00006 0.00242 -0.00995 -0.00752 3.10665 D4 0.01844 -0.00028 0.00425 -0.01816 -0.01395 0.00449 D5 0.38688 0.00036 -0.00794 -0.01789 -0.02588 0.36100 D6 2.56613 -0.00078 -0.00785 -0.03322 -0.04112 2.52501 D7 -1.72519 0.00007 -0.01035 -0.01948 -0.02981 -1.75500 D8 -2.76770 0.00012 -0.01029 -0.02232 -0.03267 -2.80037 D9 -0.58845 -0.00102 -0.01020 -0.03765 -0.04791 -0.63635 D10 1.40342 -0.00017 -0.01270 -0.02391 -0.03660 1.36682 D11 -1.96164 -0.00005 0.00363 0.12454 0.12825 -1.83340 D12 1.19234 0.00018 0.00607 0.12885 0.13492 1.32727 D13 1.19296 0.00018 0.00598 0.12886 0.13484 1.32780 D14 -1.93624 0.00041 0.00843 0.13317 0.14152 -1.79472 D15 0.19313 -0.00026 0.00539 0.03568 0.04101 0.23414 D16 2.32276 0.00029 0.00373 0.05168 0.05536 2.37812 D17 -1.92816 -0.00061 0.00647 0.03401 0.04046 -1.88771 D18 -2.99199 0.00000 0.00360 0.04383 0.04736 -2.94463 D19 -0.86235 0.00055 0.00194 0.05982 0.06171 -0.80065 D20 1.16990 -0.00035 0.00467 0.04215 0.04680 1.21671 D21 -0.68271 0.00022 -0.00214 -0.02514 -0.02733 -0.71004 D22 1.45419 -0.00032 -0.00147 -0.03755 -0.03908 1.41511 D23 -2.82168 0.00071 -0.00334 -0.02214 -0.02552 -2.84719 D24 -2.81031 -0.00047 -0.00106 -0.04346 -0.04452 -2.85483 D25 -0.67341 -0.00101 -0.00038 -0.05586 -0.05627 -0.72968 D26 1.33391 0.00002 -0.00226 -0.04046 -0.04270 1.29120 D27 1.42982 0.00022 -0.00267 -0.02745 -0.03017 1.39965 D28 -2.71647 -0.00032 -0.00200 -0.03986 -0.04192 -2.75839 D29 -0.70915 0.00071 -0.00387 -0.02445 -0.02836 -0.73751 D30 1.03325 0.00018 -0.00572 -0.00239 -0.00829 1.02495 D31 -3.11182 -0.00023 -0.00407 -0.00901 -0.01319 -3.12501 D32 -1.07825 0.00008 -0.00503 -0.00583 -0.01093 -1.08918 D33 -1.10284 0.00051 -0.00530 0.00763 0.00224 -1.10060 D34 1.03528 0.00010 -0.00366 0.00101 -0.00266 1.03263 D35 3.06885 0.00040 -0.00461 0.00419 -0.00040 3.06845 D36 -3.12120 0.00028 -0.00496 0.00094 -0.00416 -3.12536 D37 -0.98308 -0.00013 -0.00332 -0.00568 -0.00905 -0.99214 D38 1.05048 0.00018 -0.00428 -0.00250 -0.00680 1.04369 D39 -0.87259 0.00004 0.01054 0.02731 0.03785 -0.83474 D40 -3.05661 0.00072 0.01007 0.04332 0.05342 -3.00320 D41 1.23342 -0.00050 0.01275 0.02241 0.03514 1.26856 D42 -3.01687 0.00046 0.00816 0.03438 0.04254 -2.97433 D43 1.08229 0.00114 0.00769 0.05038 0.05810 1.14040 D44 -0.91085 -0.00008 0.01037 0.02948 0.03982 -0.87103 D45 1.23837 0.00001 0.01007 0.03132 0.04133 1.27971 D46 -0.94565 0.00069 0.00960 0.04732 0.05690 -0.88875 D47 -2.93880 -0.00053 0.01228 0.02642 0.03862 -2.90018 D48 3.11431 -0.00006 0.00246 -0.01023 -0.00776 3.10655 D49 0.01814 -0.00028 0.00421 -0.01786 -0.01369 0.00445 D50 -0.04027 -0.00033 -0.00009 -0.01491 -0.01505 -0.05532 D51 -3.13644 -0.00054 0.00166 -0.02253 -0.02097 3.12577 D52 -2.75797 0.00011 -0.01052 -0.02190 -0.03248 -2.79045 D53 -0.57828 -0.00103 -0.01044 -0.03733 -0.04783 -0.62611 D54 1.41428 -0.00017 -0.01301 -0.02351 -0.03652 1.37776 D55 0.39598 0.00035 -0.00808 -0.01748 -0.02562 0.37036 D56 2.57567 -0.00079 -0.00801 -0.03291 -0.04097 2.53470 D57 -1.71496 0.00007 -0.01058 -0.01910 -0.02966 -1.74462 D58 0.18265 -0.00024 0.00552 0.03594 0.04140 0.22405 D59 2.31208 0.00030 0.00394 0.05177 0.05566 2.36775 D60 -1.93931 -0.00059 0.00665 0.03421 0.04085 -1.89846 D61 -3.00204 0.00001 0.00381 0.04353 0.04727 -2.95477 D62 -0.87261 0.00055 0.00223 0.05935 0.06153 -0.81108 D63 1.15918 -0.00034 0.00494 0.04180 0.04672 1.20590 D64 -0.67315 0.00022 -0.00214 -0.02546 -0.02765 -0.70080 D65 1.46365 -0.00032 -0.00143 -0.03761 -0.03912 1.42453 D66 -2.81245 0.00071 -0.00336 -0.02227 -0.02566 -2.83811 D67 -2.80028 -0.00048 -0.00111 -0.04374 -0.04486 -2.84514 D68 -0.66348 -0.00102 -0.00040 -0.05590 -0.05633 -0.71980 D69 1.34361 0.00001 -0.00233 -0.04055 -0.04287 1.30075 D70 1.44013 0.00021 -0.00273 -0.02770 -0.03048 1.40964 D71 -2.70625 -0.00032 -0.00203 -0.03985 -0.04195 -2.74821 D72 -0.69916 0.00071 -0.00395 -0.02451 -0.02850 -0.72766 D73 1.03294 0.00020 -0.00592 -0.00173 -0.00784 1.02511 D74 -3.11120 -0.00022 -0.00428 -0.00864 -0.01303 -3.12423 D75 -1.07726 0.00008 -0.00528 -0.00541 -0.01076 -1.08802 D76 -1.10286 0.00051 -0.00555 0.00799 0.00235 -1.10051 D77 1.03618 0.00008 -0.00391 0.00108 -0.00284 1.03334 D78 3.07012 0.00038 -0.00490 0.00431 -0.00057 3.06955 D79 -3.12116 0.00029 -0.00516 0.00133 -0.00397 -3.12513 D80 -0.98212 -0.00014 -0.00353 -0.00558 -0.00916 -0.99128 D81 1.05182 0.00017 -0.00452 -0.00235 -0.00689 1.04493 D82 -0.88172 0.00005 0.01083 0.02678 0.03761 -0.84411 D83 -3.06635 0.00072 0.01038 0.04284 0.05325 -3.01309 D84 1.22297 -0.00049 0.01310 0.02204 0.03513 1.25809 D85 -3.02695 0.00048 0.00846 0.03417 0.04263 -2.98432 D86 1.07160 0.00116 0.00801 0.05023 0.05827 1.12987 D87 -0.92227 -0.00005 0.01073 0.02943 0.04014 -0.88213 D88 1.22792 0.00004 0.01041 0.03108 0.04144 1.26936 D89 -0.95671 0.00072 0.00996 0.04714 0.05708 -0.89963 D90 -2.95058 -0.00049 0.01268 0.02634 0.03895 -2.91163 Item Value Threshold Converged? Maximum Force 0.002832 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.348659 0.001800 NO RMS Displacement 0.103631 0.001200 NO Predicted change in Energy=-6.563023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848353 0.212658 0.040042 2 6 0 -0.671964 0.283544 0.681539 3 6 0 0.173661 1.521063 0.745509 4 6 0 -0.569736 2.788953 0.292962 5 6 0 -1.446954 2.506406 -0.935595 6 6 0 -2.474674 1.406795 -0.628963 7 6 0 -2.621110 -1.049548 -0.027210 8 6 0 -2.673673 -1.783444 -1.149330 9 6 0 -3.403027 -3.089485 -1.263287 10 6 0 -4.344869 -3.366825 -0.079463 11 6 0 -3.705302 -2.936886 1.249007 12 6 0 -3.358907 -1.440613 1.225225 13 1 0 -0.243394 -0.589960 1.172279 14 1 0 0.554061 1.660867 1.777149 15 1 0 -1.194741 3.173839 1.119957 16 1 0 -1.963937 3.425636 -1.264247 17 1 0 -3.007469 1.107186 -1.553147 18 1 0 -2.143773 -1.475272 -2.050357 19 1 0 -3.978935 -3.113666 -2.210101 20 1 0 -5.301053 -2.831257 -0.226407 21 1 0 -4.380410 -3.155617 2.095370 22 1 0 -2.780580 -1.162701 2.128395 23 1 0 1.066595 1.365673 0.102120 24 1 0 0.156770 3.593059 0.070453 25 1 0 -0.809917 2.193680 -1.783855 26 1 0 -3.265184 1.810153 0.041646 27 1 0 -4.292901 -0.839338 1.284528 28 1 0 -2.787781 -3.527821 1.428707 29 1 0 -4.607512 -4.441053 -0.050263 30 1 0 -2.649558 -3.903331 -1.335536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341802 0.000000 3 C 2.509611 1.500209 0.000000 4 C 2.887235 2.537423 1.537850 0.000000 5 C 2.524731 2.856019 2.534443 1.535805 0.000000 6 C 1.505260 2.495770 2.985952 2.527666 1.536026 7 C 1.481500 2.465488 3.875034 4.364028 3.853390 8 C 2.465802 3.410477 4.755785 5.235797 4.466915 9 C 3.875542 4.755878 6.171314 6.708612 5.936969 10 C 4.365727 5.233980 6.707395 7.230763 6.604977 11 C 3.850907 4.460306 5.930698 6.597805 6.285066 12 C 2.533720 3.238514 4.634726 5.151487 4.889137 13 H 2.121804 1.089729 2.193738 3.506672 3.934358 14 H 3.299461 2.144882 1.108391 2.176766 3.475338 15 H 3.219008 2.969732 2.178165 1.105753 2.175861 16 H 3.469547 3.915101 3.497976 2.184962 1.104657 17 H 2.163789 3.335684 3.946480 3.489843 2.185039 18 H 2.702989 3.566918 4.708013 5.113936 4.193090 19 H 4.546093 5.553258 6.889151 7.261465 6.294482 20 H 4.610591 5.652859 7.061148 7.364908 6.621758 21 H 4.688386 5.251601 6.665810 7.287512 7.060483 22 H 2.668685 2.937904 4.224039 4.885920 4.962755 23 H 3.135318 2.128219 1.111497 2.177090 2.948907 24 H 3.930464 3.465994 2.179255 1.106303 2.182859 25 H 2.886070 3.121829 2.795983 2.173754 1.105965 26 H 2.135275 3.076489 3.522023 2.878654 2.178469 27 H 2.937900 3.838704 5.080573 5.292415 4.921622 28 H 4.099037 4.422832 5.893058 6.790528 6.618130 29 H 5.410928 6.192406 7.683730 8.288210 7.683758 30 H 4.413107 5.050682 6.459518 7.194743 6.533830 6 7 8 9 10 6 C 0.000000 7 C 2.533214 0.000000 8 C 3.238519 1.341833 0.000000 9 C 4.634732 2.510103 1.500229 0.000000 10 C 5.156261 2.888572 2.538624 1.537993 0.000000 11 C 4.889661 2.523143 2.854244 2.535011 1.535815 12 C 3.511070 1.505281 2.495114 2.985535 2.526782 13 H 3.494297 2.702504 3.566584 4.707747 5.108810 14 H 3.876488 4.547942 5.553901 6.889749 7.261144 15 H 2.796318 4.602990 5.649031 7.055891 7.358138 16 H 2.177190 4.689287 5.258464 6.672165 7.294524 17 H 1.108040 2.670068 2.937725 4.225226 4.896648 18 H 3.230505 2.121842 1.089777 2.193373 3.508165 19 H 5.019698 3.296859 2.144397 1.108473 2.176606 20 H 5.109947 3.224323 2.975370 2.178142 1.105763 21 H 5.645301 3.469295 3.914574 3.498603 2.185353 22 H 3.781390 2.164456 3.337699 3.950119 3.489957 23 H 3.616180 4.410123 5.047045 6.456802 7.191207 24 H 3.491909 5.411095 6.197261 7.688134 8.290188 25 H 2.173564 4.109106 4.437761 5.908218 6.805884 26 H 1.112349 2.932143 3.831742 5.072307 5.289753 27 H 3.465907 2.135353 3.071954 3.513744 2.872518 28 H 5.355603 2.879116 3.114827 2.795979 2.173712 29 H 6.251498 3.930475 3.465627 2.179208 1.106255 30 H 5.359783 3.139522 2.128187 1.111432 2.177071 11 12 13 14 15 11 C 0.000000 12 C 1.536031 0.000000 13 H 4.183151 3.229989 0.000000 14 H 6.289709 5.023456 2.463336 0.000000 15 H 6.607612 5.097829 3.882522 2.404016 0.000000 16 H 7.059071 5.641258 5.002193 4.324906 2.517835 17 H 4.969262 3.786046 4.236551 4.907335 3.834387 18 H 3.931984 3.493879 3.844554 5.635909 5.706643 19 H 3.474415 3.871048 5.635943 7.696907 7.640271 20 H 2.175874 2.795186 5.706106 7.646946 7.398356 21 H 1.104510 2.177581 4.954754 6.902810 7.152757 22 H 2.185444 1.107887 2.771191 4.383576 4.726247 23 H 6.526742 5.359260 2.585694 1.776387 3.069054 24 H 7.677550 6.247506 4.344168 2.608451 1.761756 25 H 6.626026 5.362835 4.099797 3.850335 3.088839 26 H 4.917907 3.460798 4.021205 4.197724 2.703540 27 H 2.178588 1.112382 4.058731 5.476016 5.072600 28 H 1.106047 2.173483 3.894957 6.181570 6.895313 29 H 2.182797 3.491207 5.947357 8.198457 8.426328 30 H 2.954399 3.622935 4.801790 7.135284 7.631007 16 17 18 19 20 16 H 0.000000 17 H 2.558834 0.000000 18 H 4.966810 2.768082 0.000000 19 H 6.907773 4.380745 2.465294 0.000000 20 H 7.166740 4.746799 3.890232 2.400581 0.000000 21 H 7.774269 5.776516 5.001315 4.324352 2.518619 22 H 5.764526 4.331007 4.238537 4.905596 3.831705 23 H 3.910822 4.405079 4.796935 7.132196 7.633419 24 H 2.511344 4.339130 5.956366 8.202752 8.434915 25 H 1.766202 2.462302 3.912978 6.196151 6.917076 26 H 2.451201 1.761801 4.053153 5.461117 5.075363 27 H 5.487288 3.673376 4.018037 4.181336 2.695744 28 H 7.502085 5.515706 4.090427 3.851142 3.088874 29 H 8.387315 5.966721 4.343530 2.611889 1.761666 30 H 7.361312 5.027996 2.581136 1.776423 3.067562 21 22 23 24 25 21 H 0.000000 22 H 2.555829 0.000000 23 H 7.354248 5.029833 0.000000 24 H 8.380389 5.956543 2.406248 0.000000 25 H 7.510778 5.518561 2.786359 2.516188 0.000000 26 H 5.488204 3.664318 4.354942 3.858672 3.083486 27 H 2.455661 1.761758 5.914758 6.396850 5.544850 28 H 1.766194 2.466456 6.368856 7.824459 6.853326 29 H 2.511505 4.339565 8.120147 9.341301 7.838798 30 H 3.914848 4.418941 6.605986 8.127001 6.384263 26 27 28 29 30 26 H 0.000000 27 H 3.101736 0.000000 28 H 5.535867 3.084496 0.000000 29 H 6.394362 3.853958 2.516499 0.000000 30 H 5.909275 4.353546 2.793054 2.403052 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.740228 -0.028841 -0.031165 2 6 0 1.404842 -0.965043 -0.725604 3 6 0 2.900921 -1.048614 -0.799028 4 6 0 3.610419 -0.172707 0.247100 5 6 0 2.911553 1.186839 0.395141 6 6 0 1.444233 1.001944 0.810064 7 6 0 -0.740031 0.031758 -0.029519 8 6 0 -1.406799 0.965249 -0.725603 9 6 0 -2.903040 1.048797 -0.796099 10 6 0 -3.612389 0.166388 0.244863 11 6 0 -2.906894 -1.189656 0.393687 12 6 0 -1.442885 -0.996086 0.816297 13 1 0 0.874819 -1.711596 -1.316571 14 1 0 3.222561 -2.102799 -0.681674 15 1 0 3.629685 -0.693056 1.222576 16 1 0 3.437131 1.815899 1.135626 17 1 0 0.908271 1.971184 0.777320 18 1 0 -0.878508 1.709869 -1.320635 19 1 0 -3.224054 2.102368 -0.670994 20 1 0 -3.639253 0.684698 1.221257 21 1 0 -3.432526 -1.823749 1.129608 22 1 0 -0.902577 -1.963045 0.794623 23 1 0 3.216936 -0.737636 -1.818270 24 1 0 4.670688 -0.031715 -0.035488 25 1 0 2.960362 1.736770 -0.563167 26 1 0 1.393987 0.680523 1.873777 27 1 0 -1.400367 -0.665707 1.877633 28 1 0 -2.947122 -1.737380 -0.566376 29 1 0 -4.670466 0.020170 -0.043050 30 1 0 -3.220512 0.745033 -1.816991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2942347 0.4747974 0.4451035 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.3368955799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000004 -0.000880 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.150019152673E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9997 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 0.001953787 0.002394443 0.000716048 2 6 0.000130838 -0.000985277 -0.000555817 3 6 -0.001269037 -0.000052126 -0.000678244 4 6 0.000132355 0.000465113 -0.000617278 5 6 0.000296830 -0.000645472 0.000678544 6 6 -0.002342227 0.001327949 0.000587978 7 6 -0.001650329 -0.002605019 -0.000872778 8 6 0.001124981 0.000290117 0.000020920 9 6 0.000010114 0.000779627 0.001231416 10 6 0.000041124 -0.000521063 0.000526037 11 6 0.000265843 0.000349224 -0.000926869 12 6 -0.002117560 0.001241833 0.001259127 13 1 -0.000041565 0.000433229 -0.000008195 14 1 0.000249859 0.000065935 -0.000312603 15 1 -0.000763954 -0.000677212 0.000298510 16 1 0.000095175 0.000263127 0.000567308 17 1 0.001331298 -0.000284922 -0.000250404 18 1 -0.000350721 -0.000188297 0.000179852 19 1 0.000216158 -0.000353231 0.000111078 20 1 0.000111571 0.001052303 -0.000003832 21 1 -0.000543297 -0.000021147 -0.000394580 22 1 0.000819697 -0.000959297 -0.000639310 23 1 0.000039716 -0.000010834 0.000535131 24 1 -0.000264286 -0.000622147 -0.000472283 25 1 0.000463825 -0.000389035 -0.000334599 26 1 0.000501707 -0.000492667 -0.000019969 27 1 0.000564488 -0.000124488 -0.000394852 28 1 0.000604184 -0.000247124 -0.000108072 29 1 0.000652606 0.000369645 0.000297168 30 1 -0.000263181 0.000146813 -0.000419433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605019 RMS 0.000796540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001554606 RMS 0.000393662 Search for a local minimum. Step number 36 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 DE= -7.88D-04 DEPred=-6.56D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 1.5000D+00 1.3058D+00 Trust test= 1.20D+00 RLast= 4.35D-01 DXMaxT set to 1.31D+00 ITU= 1 1 0 -1 1 1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00073 0.00150 0.00383 0.01108 0.01886 Eigenvalues --- 0.01955 0.02098 0.02127 0.02128 0.02226 Eigenvalues --- 0.02401 0.03508 0.04026 0.04033 0.04385 Eigenvalues --- 0.04480 0.05372 0.05381 0.05566 0.05908 Eigenvalues --- 0.06101 0.06179 0.06343 0.06492 0.06729 Eigenvalues --- 0.06915 0.07088 0.08304 0.08382 0.08966 Eigenvalues --- 0.09032 0.09057 0.09155 0.10037 0.10108 Eigenvalues --- 0.10178 0.10208 0.10234 0.10255 0.12019 Eigenvalues --- 0.12226 0.12648 0.12661 0.14367 0.15990 Eigenvalues --- 0.16451 0.17405 0.18847 0.19352 0.19527 Eigenvalues --- 0.23105 0.24778 0.24995 0.32219 0.33640 Eigenvalues --- 0.35667 0.36467 0.36998 0.37145 0.37208 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.37618 Eigenvalues --- 0.38066 0.38694 0.41338 0.41449 0.42058 Eigenvalues --- 0.44902 0.45000 0.45164 0.45543 0.46027 Eigenvalues --- 0.46725 0.46861 0.52677 0.78839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 RFO step: Lambda=-8.61091064D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68526 -0.68526 Iteration 1 RMS(Cart)= 0.12347423 RMS(Int)= 0.00564536 Iteration 2 RMS(Cart)= 0.00799106 RMS(Int)= 0.00041930 Iteration 3 RMS(Cart)= 0.00002173 RMS(Int)= 0.00041898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53564 -0.00105 -0.00089 -0.00074 -0.00149 2.53414 R2 2.84453 -0.00029 -0.00002 0.00093 0.00111 2.84564 R3 2.79963 0.00095 0.00497 0.00286 0.00782 2.80745 R4 2.83499 -0.00081 0.00200 -0.00219 -0.00021 2.83477 R5 2.05929 -0.00037 -0.00331 0.00055 -0.00277 2.05652 R6 2.90611 -0.00050 0.00015 -0.00243 -0.00257 2.90355 R7 2.09456 -0.00020 -0.00221 -0.00021 -0.00242 2.09213 R8 2.10042 -0.00028 0.00090 -0.00203 -0.00113 2.09930 R9 2.90225 -0.00154 -0.00096 -0.00185 -0.00276 2.89949 R10 2.08957 0.00042 0.00453 -0.00182 0.00271 2.09228 R11 2.09061 -0.00053 -0.00125 -0.00165 -0.00290 2.08771 R12 2.90267 -0.00095 -0.00278 0.00171 -0.00113 2.90154 R13 2.08750 0.00001 0.00062 -0.00114 -0.00052 2.08698 R14 2.08997 0.00063 0.00383 -0.00013 0.00370 2.09367 R15 2.09389 -0.00035 -0.00322 0.00292 -0.00030 2.09359 R16 2.10203 -0.00055 -0.00218 0.00044 -0.00174 2.10030 R17 2.53570 -0.00108 -0.00074 -0.00105 -0.00166 2.53404 R18 2.84457 -0.00029 -0.00002 0.00085 0.00103 2.84560 R19 2.83502 -0.00078 0.00196 -0.00220 -0.00027 2.83476 R20 2.05938 -0.00037 -0.00322 0.00053 -0.00269 2.05669 R21 2.90639 -0.00050 -0.00004 -0.00237 -0.00269 2.90369 R22 2.09471 -0.00020 -0.00221 -0.00018 -0.00240 2.09231 R23 2.10030 -0.00026 0.00094 -0.00196 -0.00102 2.09929 R24 2.90227 -0.00155 -0.00101 -0.00185 -0.00280 2.89947 R25 2.08959 0.00041 0.00454 -0.00183 0.00271 2.09230 R26 2.09052 -0.00051 -0.00122 -0.00155 -0.00276 2.08776 R27 2.90268 -0.00097 -0.00288 0.00166 -0.00128 2.90140 R28 2.08722 0.00003 0.00067 -0.00104 -0.00037 2.08685 R29 2.09013 0.00062 0.00380 -0.00016 0.00364 2.09376 R30 2.09360 -0.00033 -0.00316 0.00299 -0.00017 2.09343 R31 2.10210 -0.00056 -0.00218 0.00041 -0.00177 2.10033 A1 2.13574 0.00082 0.00956 0.00523 0.01376 2.14950 A2 2.12235 0.00018 -0.00182 0.00225 0.00090 2.12326 A3 2.02492 -0.00101 -0.00781 -0.00762 -0.01496 2.00996 A4 2.16295 -0.00079 -0.00708 -0.00413 -0.01243 2.15052 A5 2.11502 0.00060 0.00730 -0.00050 0.00740 2.12241 A6 2.00461 0.00019 -0.00007 0.00472 0.00524 2.00985 A7 1.97693 0.00011 -0.00188 -0.01201 -0.01565 1.96128 A8 1.91472 0.00001 0.00773 0.00149 0.00968 1.92440 A9 1.88896 0.00002 -0.00181 0.00306 0.00188 1.89084 A10 1.91326 -0.00001 0.00423 -0.00104 0.00387 1.91713 A11 1.91056 0.00007 0.00228 0.00187 0.00445 1.91501 A12 1.85530 -0.00023 -0.01125 0.00796 -0.00352 1.85178 A13 1.93888 0.00028 0.00168 -0.01203 -0.01168 1.92721 A14 1.91784 -0.00011 -0.00378 0.00099 -0.00277 1.91506 A15 1.91876 -0.00011 0.00332 0.00159 0.00562 1.92438 A16 1.91715 -0.00019 -0.00522 0.00363 -0.00117 1.91598 A17 1.92615 -0.00034 -0.00368 0.00516 0.00179 1.92793 A18 1.84275 0.00047 0.00791 0.00144 0.00913 1.85188 A19 1.93283 -0.00015 0.00549 -0.00348 0.00116 1.93399 A20 1.93073 -0.00020 -0.00346 0.00044 -0.00282 1.92792 A21 1.91407 -0.00006 -0.00027 -0.00139 -0.00134 1.91273 A22 1.91981 0.00007 -0.00375 0.00355 0.00037 1.92019 A23 1.91354 0.00018 -0.00124 0.00070 -0.00060 1.91295 A24 1.85113 0.00018 0.00307 0.00035 0.00328 1.85441 A25 1.95869 -0.00044 0.00149 0.00439 0.00466 1.96336 A26 1.93506 0.00005 -0.00587 -0.00364 -0.00921 1.92585 A27 1.89170 -0.00013 -0.00424 0.00219 -0.00165 1.89005 A28 1.92708 -0.00021 -0.00541 -0.00194 -0.00695 1.92012 A29 1.91373 0.00039 0.00368 0.00194 0.00586 1.91959 A30 1.83296 0.00041 0.01113 -0.00330 0.00769 1.84065 A31 2.12277 0.00017 -0.00184 0.00209 0.00073 2.12350 A32 2.02554 -0.00100 -0.00779 -0.00767 -0.01499 2.01055 A33 2.13471 0.00083 0.00956 0.00542 0.01395 2.14867 A34 2.16362 -0.00080 -0.00699 -0.00393 -0.01215 2.15147 A35 2.11496 0.00059 0.00731 -0.00072 0.00720 2.12216 A36 2.00399 0.00021 -0.00019 0.00474 0.00515 2.00914 A37 1.97821 0.00011 -0.00187 -0.01173 -0.01537 1.96284 A38 1.91395 0.00001 0.00778 0.00140 0.00963 1.92358 A39 1.88896 0.00002 -0.00181 0.00291 0.00173 1.89069 A40 1.91279 -0.00001 0.00414 -0.00101 0.00381 1.91660 A41 1.91043 0.00008 0.00228 0.00188 0.00445 1.91489 A42 1.85534 -0.00023 -0.01122 0.00787 -0.00358 1.85176 A43 1.93939 0.00028 0.00172 -0.01176 -0.01138 1.92801 A44 1.91763 -0.00010 -0.00365 0.00105 -0.00257 1.91506 A45 1.91858 -0.00010 0.00318 0.00158 0.00546 1.92404 A46 1.91714 -0.00019 -0.00516 0.00353 -0.00119 1.91595 A47 1.92610 -0.00035 -0.00371 0.00499 0.00158 1.92768 A48 1.84266 0.00047 0.00785 0.00137 0.00901 1.85168 A49 1.93180 -0.00015 0.00556 -0.00324 0.00145 1.93326 A50 1.93141 -0.00021 -0.00362 0.00029 -0.00312 1.92829 A51 1.91391 -0.00006 -0.00014 -0.00140 -0.00123 1.91269 A52 1.92049 0.00007 -0.00386 0.00340 0.00011 1.92061 A53 1.91335 0.00018 -0.00118 0.00074 -0.00049 1.91285 A54 1.85120 0.00018 0.00309 0.00037 0.00332 1.85452 A55 1.95680 -0.00043 0.00150 0.00474 0.00502 1.96181 A56 1.93613 0.00004 -0.00588 -0.00378 -0.00937 1.92675 A57 1.89175 -0.00013 -0.00410 0.00210 -0.00161 1.89013 A58 1.92778 -0.00021 -0.00547 -0.00209 -0.00715 1.92063 A59 1.91385 0.00038 0.00366 0.00197 0.00586 1.91971 A60 1.83304 0.00041 0.01108 -0.00330 0.00764 1.84067 D1 -0.05581 0.00001 -0.01009 0.00945 -0.00082 -0.05663 D2 3.12522 -0.00020 -0.01450 0.00651 -0.00827 3.11695 D3 3.10665 0.00018 -0.00515 0.01824 0.01306 3.11971 D4 0.00449 -0.00003 -0.00956 0.01530 0.00561 0.01010 D5 0.36100 0.00009 -0.01774 -0.05513 -0.07299 0.28801 D6 2.52501 -0.00047 -0.02818 -0.05717 -0.08551 2.43950 D7 -1.75500 -0.00003 -0.02043 -0.06184 -0.08221 -1.83721 D8 -2.80037 -0.00006 -0.02239 -0.06336 -0.08589 -2.88626 D9 -0.63635 -0.00061 -0.03283 -0.06540 -0.09841 -0.73476 D10 1.36682 -0.00017 -0.02508 -0.07007 -0.09511 1.27171 D11 -1.83340 -0.00009 0.08788 0.00588 0.09388 -1.73951 D12 1.32727 0.00005 0.09246 0.01431 0.10676 1.43403 D13 1.32780 0.00005 0.09240 0.01400 0.10641 1.43421 D14 -1.79472 0.00019 0.09698 0.02243 0.11929 -1.67543 D15 0.23414 -0.00018 0.02810 0.05799 0.08581 0.31996 D16 2.37812 -0.00011 0.03794 0.04930 0.08691 2.46503 D17 -1.88771 -0.00036 0.02772 0.06127 0.08899 -1.79872 D18 -2.94463 0.00003 0.03245 0.06067 0.09290 -2.85173 D19 -0.80065 0.00010 0.04228 0.05198 0.09399 -0.70666 D20 1.21671 -0.00015 0.03207 0.06395 0.09608 1.31278 D21 -0.71004 -0.00015 -0.01873 -0.07531 -0.09407 -0.80411 D22 1.41511 -0.00028 -0.02678 -0.07804 -0.10501 1.31010 D23 -2.84719 0.00016 -0.01748 -0.07482 -0.09229 -2.93948 D24 -2.85483 -0.00023 -0.03051 -0.06803 -0.09844 -2.95327 D25 -0.72968 -0.00036 -0.03856 -0.07077 -0.10938 -0.83906 D26 1.29120 0.00009 -0.02926 -0.06754 -0.09666 1.19455 D27 1.39965 0.00000 -0.02068 -0.07810 -0.09896 1.30068 D28 -2.75839 -0.00012 -0.02873 -0.08084 -0.10990 -2.86829 D29 -0.73751 0.00032 -0.01943 -0.07761 -0.09718 -0.83468 D30 1.02495 0.00025 -0.00568 0.03239 0.02605 1.05100 D31 -3.12501 0.00011 -0.00904 0.03482 0.02538 -3.09962 D32 -1.08918 0.00017 -0.00749 0.03467 0.02693 -1.06226 D33 -1.10060 0.00033 0.00153 0.03666 0.03794 -1.06266 D34 1.03263 0.00019 -0.00182 0.03909 0.03727 1.06990 D35 3.06845 0.00025 -0.00027 0.03895 0.03881 3.10726 D36 -3.12536 0.00007 -0.00285 0.02977 0.02646 -3.09890 D37 -0.99214 -0.00007 -0.00620 0.03220 0.02579 -0.96634 D38 1.04369 -0.00001 -0.00466 0.03205 0.02734 1.07102 D39 -0.83474 -0.00004 0.02594 0.03309 0.05905 -0.77569 D40 -3.00320 0.00037 0.03660 0.03608 0.07282 -2.93038 D41 1.26856 -0.00023 0.02408 0.04006 0.06410 1.33266 D42 -2.97433 0.00027 0.02915 0.03246 0.06157 -2.91276 D43 1.14040 0.00068 0.03982 0.03545 0.07534 1.21574 D44 -0.87103 0.00008 0.02729 0.03943 0.06662 -0.80441 D45 1.27971 -0.00010 0.02832 0.02957 0.05773 1.33744 D46 -0.88875 0.00031 0.03899 0.03257 0.07150 -0.81725 D47 -2.90018 -0.00029 0.02647 0.03655 0.06278 -2.83740 D48 3.10655 0.00018 -0.00532 0.01823 0.01288 3.11943 D49 0.00445 -0.00003 -0.00938 0.01527 0.00576 0.01021 D50 -0.05532 0.00001 -0.01031 0.00913 -0.00136 -0.05668 D51 3.12577 -0.00019 -0.01437 0.00617 -0.00848 3.11729 D52 -2.79045 -0.00007 -0.02226 -0.06374 -0.08614 -2.87659 D53 -0.62611 -0.00062 -0.03277 -0.06581 -0.09877 -0.72488 D54 1.37776 -0.00018 -0.02502 -0.07063 -0.09561 1.28215 D55 0.37036 0.00008 -0.01756 -0.05521 -0.07289 0.29746 D56 2.53470 -0.00048 -0.02808 -0.05728 -0.08552 2.44918 D57 -1.74462 -0.00004 -0.02033 -0.06210 -0.08236 -1.82698 D58 0.22405 -0.00016 0.02837 0.05841 0.08651 0.31056 D59 2.36775 -0.00009 0.03814 0.04989 0.08771 2.45545 D60 -1.89846 -0.00035 0.02799 0.06162 0.08961 -1.80885 D61 -2.95477 0.00004 0.03239 0.06111 0.09328 -2.86149 D62 -0.81108 0.00011 0.04216 0.05259 0.09448 -0.71659 D63 1.20590 -0.00015 0.03201 0.06431 0.09639 1.30229 D64 -0.70080 -0.00016 -0.01895 -0.07529 -0.09427 -0.79507 D65 1.42453 -0.00029 -0.02681 -0.07793 -0.10493 1.31961 D66 -2.83811 0.00016 -0.01758 -0.07476 -0.09233 -2.93043 D67 -2.84514 -0.00024 -0.03074 -0.06811 -0.09874 -2.94388 D68 -0.71980 -0.00037 -0.03860 -0.07075 -0.10940 -0.82920 D69 1.30075 0.00008 -0.02938 -0.06757 -0.09680 1.20394 D70 1.40964 0.00000 -0.02089 -0.07809 -0.09917 1.31048 D71 -2.74821 -0.00013 -0.02875 -0.08074 -0.10982 -2.85803 D72 -0.72766 0.00032 -0.01953 -0.07756 -0.09722 -0.82488 D73 1.02511 0.00025 -0.00537 0.03194 0.02591 1.05102 D74 -3.12423 0.00010 -0.00893 0.03424 0.02492 -3.09931 D75 -1.08802 0.00016 -0.00737 0.03402 0.02640 -1.06162 D76 -1.10051 0.00033 0.00161 0.03603 0.03738 -1.06313 D77 1.03334 0.00018 -0.00195 0.03833 0.03639 1.06972 D78 3.06955 0.00024 -0.00039 0.03811 0.03786 3.10741 D79 -3.12513 0.00007 -0.00272 0.02937 0.02619 -3.09894 D80 -0.99128 -0.00008 -0.00628 0.03167 0.02519 -0.96609 D81 1.04493 -0.00001 -0.00472 0.03145 0.02667 1.07160 D82 -0.84411 -0.00003 0.02577 0.03359 0.05939 -0.78471 D83 -3.01309 0.00039 0.03649 0.03662 0.07324 -2.93985 D84 1.25809 -0.00021 0.02407 0.04067 0.06470 1.32280 D85 -2.98432 0.00029 0.02921 0.03309 0.06227 -2.92205 D86 1.12987 0.00070 0.03993 0.03612 0.07613 1.20600 D87 -0.88213 0.00010 0.02751 0.04017 0.06759 -0.81454 D88 1.26936 -0.00008 0.02839 0.03024 0.05847 1.32783 D89 -0.89963 0.00033 0.03911 0.03327 0.07233 -0.82731 D90 -2.91163 -0.00027 0.02669 0.03733 0.06379 -2.84784 Item Value Threshold Converged? Maximum Force 0.001555 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.424128 0.001800 NO RMS Displacement 0.123516 0.001200 NO Predicted change in Energy=-3.401953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797179 0.185585 0.006859 2 6 0 -0.592811 0.258486 0.592090 3 6 0 0.225104 1.515244 0.635270 4 6 0 -0.616819 2.770725 0.360062 5 6 0 -1.528958 2.548211 -0.853489 6 6 0 -2.487765 1.374493 -0.607277 7 6 0 -2.565839 -1.084903 -0.039514 8 6 0 -2.580113 -1.859526 -1.134006 9 6 0 -3.320689 -3.161792 -1.210917 10 6 0 -4.383664 -3.298595 -0.109821 11 6 0 -3.809074 -2.870093 1.246797 12 6 0 -3.349886 -1.405597 1.205449 13 1 0 -0.126690 -0.612721 1.048214 14 1 0 0.731399 1.609668 1.615289 15 1 0 -1.229593 3.012213 1.250038 16 1 0 -2.102970 3.464552 -1.078188 17 1 0 -2.983724 1.084858 -1.554662 18 1 0 -2.021163 -1.592429 -2.028853 19 1 0 -3.793940 -3.274589 -2.205510 20 1 0 -5.262434 -2.672834 -0.358958 21 1 0 -4.558988 -3.009195 2.045412 22 1 0 -2.753842 -1.168918 2.108736 23 1 0 1.033373 1.432413 -0.122318 24 1 0 0.040294 3.643249 0.194489 25 1 0 -0.911147 2.341803 -1.749703 26 1 0 -3.308505 1.690590 0.072242 27 1 0 -4.231256 -0.729718 1.246522 28 1 0 -2.951857 -3.521077 1.509475 29 1 0 -4.752305 -4.338954 -0.061607 30 1 0 -2.583581 -3.988456 -1.124992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341012 0.000000 3 C 2.500504 1.500097 0.000000 4 C 2.863730 2.523046 1.536492 0.000000 5 C 2.528664 2.865120 2.521935 1.534345 0.000000 6 C 1.505846 2.504956 2.987205 2.526984 1.535430 7 C 1.485640 2.469100 3.873688 4.338687 3.864866 8 C 2.469219 3.378573 4.731665 5.246522 4.540018 9 C 3.874145 4.731856 6.152701 6.706240 5.995181 10 C 4.340856 5.245576 6.705889 7.158670 6.548857 11 C 3.862944 4.534424 5.989970 6.541837 6.242447 12 C 2.525743 3.278238 4.651555 5.062213 4.815350 13 H 2.124205 1.088264 2.196023 3.487332 3.946431 14 H 3.317946 2.150852 1.107108 2.177462 3.476340 15 H 3.139662 2.901965 2.176006 1.107189 2.174798 16 H 3.467342 3.917815 3.486498 2.181422 1.104383 17 H 2.157529 3.317816 3.908659 3.480023 2.179310 18 H 2.712126 3.512182 4.669143 5.168773 4.332279 19 H 4.566666 5.527785 6.867695 7.295346 6.392425 20 H 4.506925 5.594864 6.974350 7.192431 6.437602 21 H 4.689340 5.340454 6.733988 7.196428 6.962002 22 H 2.677269 3.001292 4.271996 4.810979 4.908377 23 H 3.095689 2.129075 1.110900 2.178738 2.888798 24 H 3.920070 3.466342 2.181020 1.104767 2.181723 25 H 2.918876 3.150483 2.768097 2.172950 1.107923 26 H 2.133874 3.113865 3.582477 2.914568 2.181577 27 H 2.880846 3.826632 5.027189 5.109116 4.738911 28 H 4.162989 4.548822 6.018458 6.808841 6.666670 29 H 5.404527 6.234193 7.715690 8.235750 7.645265 30 H 4.395695 4.994802 6.424791 7.194447 6.626760 6 7 8 9 10 6 C 0.000000 7 C 2.525287 0.000000 8 C 3.277934 1.340954 0.000000 9 C 4.651454 2.501091 1.500089 0.000000 10 C 5.067509 2.865286 2.524415 1.536569 0.000000 11 C 4.816634 2.527279 2.863532 2.522690 1.534333 12 C 3.429012 1.505825 2.504327 2.987290 2.526276 13 H 3.502048 2.712112 3.512249 4.669376 5.164958 14 H 3.918944 4.568464 5.528114 6.868311 7.295952 15 H 2.777543 4.498317 5.589402 6.967592 7.184962 16 H 2.176734 4.689417 5.345708 6.738613 7.202739 17 H 1.107882 2.679209 3.001541 4.273844 4.823075 18 H 3.322833 2.124082 1.088355 2.195607 3.489283 19 H 5.086689 3.315795 2.150325 1.107205 2.177214 20 H 4.913380 3.145663 2.908095 2.176071 1.107195 21 H 5.526613 3.467343 3.917447 3.487170 2.181633 22 H 3.730478 2.158097 3.320015 3.913178 3.480494 23 H 3.554849 4.392956 4.991759 6.422588 7.192140 24 H 3.490152 5.403897 6.237946 7.718806 8.237305 25 H 2.174063 4.171937 4.562422 6.032060 6.823611 26 H 1.111430 2.875309 3.819544 5.019189 5.106964 27 H 3.302126 2.133931 3.109607 3.575349 2.908955 28 H 5.353748 2.912614 3.144350 2.768692 2.172945 29 H 6.170038 3.920456 3.466413 2.180859 1.104793 30 H 5.388732 3.099871 2.128952 1.110894 2.178711 11 12 13 14 15 11 C 0.000000 12 C 1.535355 0.000000 13 H 4.323785 3.323006 0.000000 14 H 6.389049 5.090843 2.448858 0.000000 15 H 6.423026 4.900477 3.794374 2.438449 0.000000 16 H 6.960178 5.521607 5.005140 4.327709 2.527456 17 H 4.916402 3.735592 4.221301 4.911839 3.828580 18 H 3.944482 3.501588 3.743955 5.577616 5.707928 19 H 3.475955 3.914710 5.578618 7.676794 7.618436 20 H 2.174767 2.776886 5.709646 7.626501 7.153491 21 H 1.104313 2.176923 5.136415 7.036129 6.926388 22 H 2.179553 1.107796 2.887211 4.484522 4.532390 23 H 6.620826 5.387970 2.626493 1.772537 3.082231 24 H 7.638627 6.164917 4.343962 2.575218 1.767768 25 H 6.673894 5.359419 4.144023 3.815383 3.090195 26 H 4.736030 3.297308 4.047432 4.325317 2.730525 27 H 2.181615 1.111446 4.111019 5.498788 4.797087 28 H 1.107971 2.173963 4.080792 6.316812 6.761463 29 H 2.181549 3.489526 6.042584 8.262511 8.256487 30 H 2.894469 3.562210 4.706880 7.059549 7.515545 16 17 18 19 20 16 H 0.000000 17 H 2.581802 0.000000 18 H 5.146214 2.884310 0.000000 19 H 7.038910 4.481610 2.450226 0.000000 20 H 6.940246 4.554391 3.802849 2.434818 0.000000 21 H 7.595940 5.674792 5.004740 4.327363 2.527641 22 H 5.661198 4.307301 4.223248 4.912063 3.826788 23 H 3.857450 4.278957 4.702631 7.056806 7.519723 24 H 2.499044 4.330079 6.050221 8.265460 8.265478 25 H 1.769729 2.431775 4.097346 6.329464 6.783395 26 H 2.433874 1.766129 4.104883 5.484232 4.800338 27 H 5.246502 3.563096 4.044362 4.310932 2.723342 28 H 7.497707 5.532141 4.135896 3.817194 3.090197 29 H 8.303440 5.897018 4.344260 2.578305 1.767655 30 H 7.468635 5.107175 2.621874 1.772595 3.081221 21 22 23 24 25 21 H 0.000000 22 H 2.578601 0.000000 23 H 7.463340 5.107595 0.000000 24 H 8.296645 5.884598 2.444252 0.000000 25 H 7.506186 5.532471 2.693794 2.525645 0.000000 26 H 5.248342 3.554117 4.353896 3.878437 3.080727 27 H 2.437550 1.766087 5.853619 6.202883 5.425378 28 H 1.769780 2.435359 6.563678 7.874625 7.011426 29 H 2.499032 4.330516 8.172296 9.313976 7.889022 30 H 3.861690 4.293691 6.593446 8.177326 6.577194 26 27 28 29 30 26 H 0.000000 27 H 2.843993 0.000000 28 H 5.417961 3.081832 0.000000 29 H 6.201441 3.874180 2.525635 0.000000 30 H 5.848970 4.354111 2.700831 2.440697 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742768 -0.015599 -0.087485 2 6 0 1.425565 -0.904657 -0.823473 3 6 0 2.924091 -0.952635 -0.872544 4 6 0 3.571878 -0.214754 0.309281 5 6 0 2.903027 1.149991 0.519821 6 6 0 1.407022 0.983343 0.822709 7 6 0 -0.742483 0.018364 -0.085871 8 6 0 -1.427173 0.905493 -0.822323 9 6 0 -2.925748 0.953960 -0.869116 10 6 0 -3.574283 0.208247 0.307471 11 6 0 -2.898926 -1.153372 0.517391 12 6 0 -1.405498 -0.978245 0.827741 13 1 0 0.918516 -1.630652 -1.456047 14 1 0 3.273440 -2.002897 -0.896878 15 1 0 3.476160 -0.824654 1.228371 16 1 0 3.396232 1.699008 1.341399 17 1 0 0.895364 1.963814 0.757243 18 1 0 -0.921488 1.629958 -1.457894 19 1 0 -3.274197 2.004781 -0.885288 20 1 0 -3.486677 0.815879 1.228878 21 1 0 -3.392871 -1.707800 1.334786 22 1 0 -0.888802 -1.956566 0.771815 23 1 0 3.257314 -0.494922 -1.828348 24 1 0 4.655785 -0.090896 0.135171 25 1 0 3.031426 1.770758 -0.388835 26 1 0 1.267293 0.645706 1.872354 27 1 0 -1.273162 -0.632721 1.875793 28 1 0 -3.019081 -1.772043 -0.393877 29 1 0 -4.656644 0.078636 0.127855 30 1 0 -3.260056 0.503786 -1.828108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2857094 0.4722385 0.4527903 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.7604033082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000212 0.000014 -0.001906 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.153046567624E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9996 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 -0.000069091 -0.000456653 0.000610612 2 6 -0.000009204 -0.000201667 -0.000719783 3 6 -0.000487392 -0.000145752 0.000023951 4 6 -0.000005627 0.000500680 0.000019395 5 6 0.000194177 -0.000101502 -0.000307849 6 6 -0.000975441 0.000344701 0.000391304 7 6 -0.000019536 0.000523778 -0.000532919 8 6 0.000573940 -0.000133596 0.000392292 9 6 -0.000054712 0.000443106 0.000228822 10 6 -0.000411288 -0.000254111 0.000132147 11 6 0.000349578 -0.000218190 0.000077845 12 6 -0.000800642 0.000698653 0.000365540 13 1 -0.000071227 -0.000038434 -0.000183031 14 1 0.000005428 -0.000095784 0.000168836 15 1 0.000010960 -0.000207398 -0.000106988 16 1 -0.000064382 0.000232862 0.000100402 17 1 0.000430625 -0.000242006 -0.000284523 18 1 0.000094089 0.000024715 0.000171281 19 1 -0.000007949 0.000080029 -0.000160317 20 1 0.000236874 0.000083010 0.000012979 21 1 -0.000278585 -0.000040224 0.000032526 22 1 0.000505485 -0.000304390 -0.000107948 23 1 0.000352691 0.000088103 0.000242087 24 1 0.000050903 -0.000187407 -0.000250317 25 1 -0.000209184 0.000063840 0.000197366 26 1 0.000428273 -0.000036160 -0.000177820 27 1 0.000271812 -0.000363466 -0.000096988 28 1 -0.000239776 0.000192186 0.000004402 29 1 0.000291697 -0.000019416 0.000089933 30 1 -0.000092497 -0.000229506 -0.000333236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975441 RMS 0.000303553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637842 RMS 0.000144122 Search for a local minimum. Step number 37 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 DE= -3.03D-04 DEPred=-3.40D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 7.20D-01 DXNew= 2.1961D+00 2.1592D+00 Trust test= 8.90D-01 RLast= 7.20D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 0 -1 1 1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00103 0.00164 0.00355 0.01009 0.01888 Eigenvalues --- 0.01964 0.02093 0.02102 0.02127 0.02236 Eigenvalues --- 0.02407 0.03299 0.03869 0.04051 0.04409 Eigenvalues --- 0.04485 0.05391 0.05413 0.05603 0.05914 Eigenvalues --- 0.06083 0.06196 0.06373 0.06503 0.06711 Eigenvalues --- 0.06925 0.07115 0.08272 0.08339 0.08921 Eigenvalues --- 0.08969 0.09038 0.09053 0.10012 0.10065 Eigenvalues --- 0.10082 0.10128 0.10148 0.10302 0.12036 Eigenvalues --- 0.12189 0.12609 0.12619 0.14237 0.15993 Eigenvalues --- 0.16487 0.17365 0.18780 0.19188 0.19405 Eigenvalues --- 0.23181 0.24856 0.24986 0.32217 0.33640 Eigenvalues --- 0.35663 0.36409 0.36992 0.37158 0.37213 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37271 0.37630 Eigenvalues --- 0.38058 0.38862 0.41352 0.41400 0.42088 Eigenvalues --- 0.44842 0.44889 0.45214 0.45546 0.46009 Eigenvalues --- 0.46735 0.46783 0.52848 0.78550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 RFO step: Lambda=-1.54506944D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67510 0.64298 -0.31808 Iteration 1 RMS(Cart)= 0.01674528 RMS(Int)= 0.00017706 Iteration 2 RMS(Cart)= 0.00021886 RMS(Int)= 0.00003864 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53414 -0.00056 0.00007 -0.00091 -0.00083 2.53331 R2 2.84564 0.00026 -0.00037 0.00031 -0.00003 2.84561 R3 2.80745 -0.00064 -0.00024 0.00105 0.00082 2.80827 R4 2.83477 -0.00007 0.00100 -0.00096 0.00003 2.83480 R5 2.05652 -0.00008 -0.00064 -0.00029 -0.00093 2.05560 R6 2.90355 0.00022 0.00090 0.00102 0.00188 2.90543 R7 2.09213 0.00014 -0.00024 0.00066 0.00042 2.09256 R8 2.09930 0.00008 0.00078 -0.00181 -0.00102 2.09827 R9 2.89949 -0.00002 0.00045 -0.00098 -0.00051 2.89898 R10 2.09228 -0.00014 0.00122 -0.00074 0.00048 2.09277 R11 2.08771 -0.00008 0.00036 -0.00099 -0.00062 2.08708 R12 2.90154 0.00013 -0.00093 0.00024 -0.00068 2.90086 R13 2.08698 0.00021 0.00046 -0.00031 0.00015 2.08713 R14 2.09367 -0.00029 0.00058 0.00029 0.00086 2.09453 R15 2.09359 0.00011 -0.00140 0.00100 -0.00040 2.09320 R16 2.10030 -0.00044 -0.00045 -0.00120 -0.00165 2.09865 R17 2.53404 -0.00049 0.00019 -0.00094 -0.00074 2.53330 R18 2.84560 0.00026 -0.00034 0.00029 -0.00003 2.84557 R19 2.83476 -0.00005 0.00100 -0.00096 0.00002 2.83478 R20 2.05669 -0.00009 -0.00062 -0.00031 -0.00093 2.05576 R21 2.90369 0.00022 0.00086 0.00098 0.00180 2.90549 R22 2.09231 0.00014 -0.00025 0.00066 0.00041 2.09272 R23 2.09929 0.00008 0.00077 -0.00176 -0.00099 2.09829 R24 2.89947 -0.00002 0.00044 -0.00097 -0.00051 2.89896 R25 2.09230 -0.00014 0.00123 -0.00076 0.00047 2.09277 R26 2.08776 -0.00008 0.00033 -0.00091 -0.00058 2.08718 R27 2.90140 0.00014 -0.00092 0.00023 -0.00070 2.90070 R28 2.08685 0.00022 0.00043 -0.00021 0.00022 2.08707 R29 2.09376 -0.00030 0.00058 0.00024 0.00082 2.09458 R30 2.09343 0.00012 -0.00141 0.00108 -0.00033 2.09310 R31 2.10033 -0.00044 -0.00044 -0.00124 -0.00167 2.09865 A1 2.14950 0.00010 -0.00003 0.00253 0.00243 2.15192 A2 2.12326 -0.00023 -0.00114 0.00152 0.00041 2.12367 A3 2.00996 0.00013 0.00124 -0.00401 -0.00274 2.00721 A4 2.15052 0.00004 0.00075 0.00023 0.00086 2.15137 A5 2.12241 -0.00014 0.00098 -0.00082 0.00020 2.12262 A6 2.00985 0.00010 -0.00173 0.00085 -0.00085 2.00901 A7 1.96128 0.00000 0.00421 0.00248 0.00651 1.96779 A8 1.92440 -0.00010 0.00044 -0.00450 -0.00401 1.92039 A9 1.89084 0.00011 -0.00145 0.00309 0.00171 1.89256 A10 1.91713 0.00014 0.00071 -0.00324 -0.00245 1.91467 A11 1.91501 -0.00004 -0.00039 0.00046 0.00008 1.91509 A12 1.85178 -0.00012 -0.00408 0.00178 -0.00230 1.84948 A13 1.92721 0.00008 0.00457 0.00337 0.00786 1.93506 A14 1.91506 -0.00006 -0.00085 -0.00213 -0.00301 1.91205 A15 1.92438 -0.00005 -0.00028 -0.00210 -0.00231 1.92207 A16 1.91598 -0.00010 -0.00204 -0.00104 -0.00304 1.91295 A17 1.92793 -0.00002 -0.00229 -0.00203 -0.00431 1.92362 A18 1.85188 0.00015 0.00070 0.00388 0.00457 1.85646 A19 1.93399 -0.00019 0.00217 0.00160 0.00375 1.93774 A20 1.92792 0.00001 -0.00069 -0.00246 -0.00316 1.92476 A21 1.91273 0.00005 0.00031 -0.00131 -0.00097 1.91176 A22 1.92019 0.00012 -0.00186 0.00095 -0.00085 1.91933 A23 1.91295 0.00004 -0.00038 -0.00064 -0.00106 1.91189 A24 1.85441 -0.00001 0.00036 0.00184 0.00219 1.85661 A25 1.96336 0.00000 -0.00082 -0.00101 -0.00193 1.96142 A26 1.92585 -0.00012 0.00027 -0.00329 -0.00304 1.92281 A27 1.89005 0.00003 -0.00143 0.00249 0.00111 1.89116 A28 1.92012 -0.00005 -0.00025 -0.00242 -0.00267 1.91746 A29 1.91959 -0.00006 -0.00020 0.00187 0.00170 1.92129 A30 1.84065 0.00022 0.00267 0.00269 0.00536 1.84601 A31 2.12350 -0.00022 -0.00109 0.00146 0.00040 2.12390 A32 2.01055 0.00012 0.00125 -0.00409 -0.00281 2.00774 A33 2.14867 0.00010 -0.00010 0.00266 0.00250 2.15116 A34 2.15147 0.00002 0.00070 0.00004 0.00063 2.15210 A35 2.12216 -0.00014 0.00105 -0.00082 0.00026 2.12242 A36 2.00914 0.00012 -0.00176 0.00105 -0.00068 2.00846 A37 1.96284 0.00000 0.00413 0.00234 0.00629 1.96913 A38 1.92358 -0.00010 0.00048 -0.00443 -0.00391 1.91968 A39 1.89069 0.00011 -0.00140 0.00310 0.00177 1.89246 A40 1.91660 0.00014 0.00068 -0.00314 -0.00238 1.91421 A41 1.91489 -0.00004 -0.00039 0.00048 0.00010 1.91498 A42 1.85176 -0.00012 -0.00405 0.00172 -0.00233 1.84943 A43 1.92801 0.00008 0.00449 0.00335 0.00776 1.93577 A44 1.91506 -0.00006 -0.00086 -0.00205 -0.00294 1.91212 A45 1.92404 -0.00005 -0.00030 -0.00206 -0.00229 1.92175 A46 1.91595 -0.00009 -0.00201 -0.00103 -0.00299 1.91296 A47 1.92768 -0.00002 -0.00224 -0.00213 -0.00436 1.92333 A48 1.85168 0.00015 0.00071 0.00388 0.00458 1.85626 A49 1.93326 -0.00018 0.00211 0.00180 0.00389 1.93715 A50 1.92829 0.00001 -0.00067 -0.00263 -0.00331 1.92499 A51 1.91269 0.00005 0.00033 -0.00128 -0.00092 1.91176 A52 1.92061 0.00011 -0.00183 0.00080 -0.00098 1.91963 A53 1.91285 0.00004 -0.00039 -0.00056 -0.00099 1.91186 A54 1.85452 -0.00001 0.00036 0.00186 0.00221 1.85672 A55 1.96181 0.00000 -0.00094 -0.00071 -0.00175 1.96007 A56 1.92675 -0.00012 0.00031 -0.00345 -0.00316 1.92359 A57 1.89013 0.00003 -0.00138 0.00245 0.00112 1.89125 A58 1.92063 -0.00005 -0.00022 -0.00253 -0.00274 1.91789 A59 1.91971 -0.00007 -0.00021 0.00187 0.00168 1.92140 A60 1.84067 0.00022 0.00266 0.00270 0.00536 1.84604 D1 -0.05663 0.00020 -0.00442 0.02077 0.01634 -0.04029 D2 3.11695 0.00004 -0.00405 0.01035 0.00627 3.12322 D3 3.11971 0.00015 -0.00663 0.01955 0.01292 3.13263 D4 0.01010 -0.00001 -0.00626 0.00914 0.00285 0.01295 D5 0.28801 -0.00003 0.01548 -0.01026 0.00520 0.29321 D6 2.43950 -0.00018 0.01470 -0.01654 -0.00185 2.43765 D7 -1.83721 0.00003 0.01723 -0.01369 0.00354 -1.83368 D8 -2.88626 0.00001 0.01751 -0.00903 0.00846 -2.87780 D9 -0.73476 -0.00014 0.01674 -0.01531 0.00141 -0.73335 D10 1.27171 0.00007 0.01926 -0.01246 0.00679 1.27850 D11 -1.73951 0.00006 0.01029 0.00474 0.01506 -1.72445 D12 1.43403 0.00001 0.00823 0.00362 0.01185 1.44588 D13 1.43421 0.00001 0.00832 0.00350 0.01182 1.44603 D14 -1.67543 -0.00004 0.00626 0.00239 0.00861 -1.66682 D15 0.31996 -0.00025 -0.01484 -0.02264 -0.03749 0.28246 D16 2.46503 -0.00014 -0.01063 -0.02835 -0.03901 2.42602 D17 -1.79872 -0.00027 -0.01604 -0.02692 -0.04298 -1.84169 D18 -2.85173 -0.00011 -0.01512 -0.01287 -0.02801 -2.87974 D19 -0.70666 0.00001 -0.01091 -0.01858 -0.02952 -0.73618 D20 1.31278 -0.00013 -0.01633 -0.01714 -0.03349 1.27929 D21 -0.80411 0.00007 0.02187 0.01429 0.03613 -0.76799 D22 1.31010 -0.00004 0.02169 0.01378 0.03542 1.34552 D23 -2.93948 0.00007 0.02187 0.01601 0.03785 -2.90163 D24 -2.95327 0.00009 0.01782 0.02071 0.03853 -2.91474 D25 -0.83906 -0.00002 0.01764 0.02019 0.03783 -0.80123 D26 1.19455 0.00010 0.01782 0.02243 0.04026 1.23481 D27 1.30068 0.00017 0.02255 0.02016 0.04269 1.34337 D28 -2.86829 0.00006 0.02237 0.01964 0.04198 -2.82631 D29 -0.83468 0.00018 0.02255 0.02188 0.04441 -0.79027 D30 1.05100 -0.00005 -0.01110 -0.00555 -0.01673 1.03427 D31 -3.09962 -0.00002 -0.01244 -0.00494 -0.01743 -3.11705 D32 -1.06226 0.00000 -0.01223 -0.00493 -0.01719 -1.07944 D33 -1.06266 0.00004 -0.01161 -0.00439 -0.01604 -1.07870 D34 1.06990 0.00006 -0.01295 -0.00378 -0.01674 1.05316 D35 3.10726 0.00008 -0.01274 -0.00376 -0.01650 3.09076 D36 -3.09890 -0.00007 -0.00992 -0.00730 -0.01727 -3.11617 D37 -0.96634 -0.00005 -0.01126 -0.00669 -0.01797 -0.98431 D38 1.07102 -0.00003 -0.01104 -0.00667 -0.01773 1.05329 D39 -0.77569 0.00001 -0.00715 0.00326 -0.00391 -0.77960 D40 -2.93038 0.00020 -0.00667 0.01001 0.00333 -2.92705 D41 1.33266 0.00000 -0.00965 0.00707 -0.00260 1.33006 D42 -2.91276 0.00004 -0.00648 0.00464 -0.00185 -2.91461 D43 1.21574 0.00023 -0.00600 0.01140 0.00539 1.22113 D44 -0.80441 0.00004 -0.00898 0.00845 -0.00054 -0.80495 D45 1.33744 -0.00003 -0.00561 0.00224 -0.00340 1.33404 D46 -0.81725 0.00016 -0.00513 0.00899 0.00384 -0.81341 D47 -2.83740 -0.00004 -0.00811 0.00604 -0.00209 -2.83948 D48 3.11943 0.00014 -0.00665 0.01951 0.01286 3.13229 D49 0.01021 -0.00001 -0.00623 0.00912 0.00287 0.01308 D50 -0.05668 0.00020 -0.00434 0.02058 0.01623 -0.04045 D51 3.11729 0.00004 -0.00392 0.01020 0.00624 3.12353 D52 -2.87659 0.00000 0.01766 -0.01029 0.00734 -2.86925 D53 -0.72488 -0.00015 0.01688 -0.01662 0.00024 -0.72464 D54 1.28215 0.00006 0.01945 -0.01387 0.00558 1.28772 D55 0.29746 -0.00005 0.01553 -0.01139 0.00412 0.30159 D56 2.44918 -0.00020 0.01475 -0.01772 -0.00298 2.44620 D57 -1.82698 0.00002 0.01732 -0.01497 0.00236 -1.82462 D58 0.31056 -0.00023 -0.01494 -0.02146 -0.03641 0.27415 D59 2.45545 -0.00012 -0.01079 -0.02710 -0.03792 2.41753 D60 -1.80885 -0.00026 -0.01612 -0.02569 -0.04183 -1.85068 D61 -2.86149 -0.00009 -0.01527 -0.01172 -0.02700 -2.88849 D62 -0.71659 0.00002 -0.01113 -0.01736 -0.02851 -0.74511 D63 1.30229 -0.00012 -0.01646 -0.01595 -0.03243 1.26986 D64 -0.79507 0.00005 0.02183 0.01345 0.03525 -0.75982 D65 1.31961 -0.00006 0.02165 0.01298 0.03459 1.35420 D66 -2.93043 0.00006 0.02183 0.01528 0.03709 -2.89335 D67 -2.94388 0.00007 0.01781 0.01981 0.03763 -2.90625 D68 -0.82920 -0.00003 0.01763 0.01934 0.03697 -0.79223 D69 1.20394 0.00008 0.01781 0.02164 0.03946 1.24341 D70 1.31048 0.00016 0.02252 0.01927 0.04176 1.35224 D71 -2.85803 0.00005 0.02234 0.01880 0.04110 -2.81693 D72 -0.82488 0.00017 0.02252 0.02109 0.04360 -0.78128 D73 1.05102 -0.00004 -0.01091 -0.00601 -0.01699 1.03403 D74 -3.09931 -0.00002 -0.01224 -0.00558 -0.01786 -3.11717 D75 -1.06162 0.00000 -0.01200 -0.00562 -0.01766 -1.07928 D76 -1.06313 0.00004 -0.01140 -0.00493 -0.01637 -1.07950 D77 1.06972 0.00006 -0.01273 -0.00450 -0.01723 1.05249 D78 3.10741 0.00008 -0.01248 -0.00455 -0.01703 3.09038 D79 -3.09894 -0.00007 -0.00977 -0.00779 -0.01761 -3.11656 D80 -0.96609 -0.00005 -0.01110 -0.00736 -0.01848 -0.98457 D81 1.07160 -0.00003 -0.01086 -0.00741 -0.01828 1.05332 D82 -0.78471 0.00002 -0.00733 0.00466 -0.00270 -0.78741 D83 -2.93985 0.00021 -0.00686 0.01148 0.00461 -2.93524 D84 1.32280 0.00001 -0.00985 0.00859 -0.00127 1.32153 D85 -2.92205 0.00006 -0.00667 0.00623 -0.00047 -2.92252 D86 1.20600 0.00025 -0.00620 0.01305 0.00684 1.21284 D87 -0.81454 0.00005 -0.00919 0.01016 0.00096 -0.81358 D88 1.32783 -0.00001 -0.00582 0.00385 -0.00199 1.32584 D89 -0.82731 0.00017 -0.00534 0.01067 0.00532 -0.82199 D90 -2.84784 -0.00003 -0.00833 0.00778 -0.00057 -2.84841 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.074657 0.001800 NO RMS Displacement 0.016732 0.001200 NO Predicted change in Energy=-8.402238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797122 0.185717 0.008722 2 6 0 -0.589869 0.255263 0.587371 3 6 0 0.222301 1.515053 0.647764 4 6 0 -0.609178 2.773298 0.348878 5 6 0 -1.531984 2.545295 -0.855212 6 6 0 -2.492049 1.375116 -0.599499 7 6 0 -2.566773 -1.084557 -0.040799 8 6 0 -2.574026 -1.861454 -1.133270 9 6 0 -3.328059 -3.155442 -1.218856 10 6 0 -4.377082 -3.309175 -0.105356 11 6 0 -3.807281 -2.866907 1.248556 12 6 0 -3.355396 -1.400668 1.202428 13 1 0 -0.120130 -0.618570 1.033481 14 1 0 0.700248 1.610896 1.642031 15 1 0 -1.215733 3.036394 1.237308 16 1 0 -2.105896 3.462551 -1.076797 17 1 0 -2.990656 1.083932 -1.544771 18 1 0 -2.006680 -1.598675 -2.023501 19 1 0 -3.818506 -3.243100 -2.207874 20 1 0 -5.269170 -2.700217 -0.349855 21 1 0 -4.560295 -3.004983 2.044589 22 1 0 -2.759367 -1.161530 2.104859 23 1 0 1.053365 1.432474 -0.083951 24 1 0 0.057461 3.633637 0.161288 25 1 0 -0.921105 2.333750 -1.755533 26 1 0 -3.306230 1.692629 0.085797 27 1 0 -4.238463 -0.728104 1.236992 28 1 0 -2.946714 -3.511819 1.517016 29 1 0 -4.721467 -4.357147 -0.050180 30 1 0 -2.598767 -3.990966 -1.164499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340572 0.000000 3 C 2.500716 1.500113 0.000000 4 C 2.867489 2.529379 1.537489 0.000000 5 C 2.526715 2.865812 2.529398 1.534077 0.000000 6 C 1.505830 2.506197 2.990475 2.529730 1.535068 7 C 1.486072 2.469385 3.874406 4.343624 3.861332 8 C 2.469541 3.373125 4.732053 5.247696 4.536805 9 C 3.874798 4.732130 6.156529 6.708209 5.988032 10 C 4.345512 5.246720 6.707808 7.169373 6.552228 11 C 3.859591 4.531760 5.983315 6.545930 6.236565 12 C 2.523840 3.281546 4.648548 5.068753 4.809297 13 H 2.123514 1.087774 2.195082 3.494656 3.945953 14 H 3.306916 2.148127 1.107333 2.176699 3.477382 15 H 3.158132 2.923836 2.174852 1.107445 2.172518 16 H 3.465737 3.918481 3.491040 2.178941 1.104460 17 H 2.155146 3.316097 3.913588 3.480130 2.176878 18 H 2.712545 3.501584 4.668974 5.166754 4.331596 19 H 4.555884 5.520511 6.864606 7.282432 6.368940 20 H 4.529052 5.613298 6.994283 7.222404 6.460444 21 H 4.686197 5.340128 6.727189 7.202450 6.955940 22 H 2.671101 3.002797 4.263515 4.815564 4.899902 23 H 3.112599 2.129958 1.110358 2.179266 2.918432 24 H 3.918023 3.466121 2.179960 1.104436 2.178095 25 H 2.914455 3.149449 2.784507 2.172337 1.108379 26 H 2.134042 3.113875 3.577412 2.917387 2.181854 27 H 2.881642 3.834222 5.027659 5.120573 4.734711 28 H 4.155512 4.539808 6.005638 6.806711 6.657143 29 H 5.403043 6.225022 7.707834 8.240960 7.646214 30 H 4.411775 5.013499 6.446624 7.211383 6.629961 6 7 8 9 10 6 C 0.000000 7 C 2.523434 0.000000 8 C 3.281313 1.340565 0.000000 9 C 4.648491 2.501188 1.500099 0.000000 10 C 5.073471 2.868852 2.530517 1.537520 0.000000 11 C 4.810395 2.525483 2.864428 2.530025 1.534063 12 C 3.420129 1.505811 2.505664 2.990418 2.529139 13 H 3.502486 2.712431 3.501596 4.668999 5.163133 14 H 3.907788 4.557500 5.520904 6.865123 7.282839 15 H 2.786160 4.521184 5.608343 6.988097 7.215478 16 H 2.175848 4.686352 5.344844 6.731397 7.208208 17 H 1.107672 2.672817 3.003033 4.265249 4.826332 18 H 3.332686 2.123471 1.087862 2.194771 3.496269 19 H 5.066979 3.304900 2.147662 1.107420 2.176455 20 H 4.937920 3.163673 2.929345 2.174927 1.107444 21 H 5.518524 3.465690 3.918126 3.491578 2.179074 22 H 3.717470 2.155659 3.318091 3.917421 3.480580 23 H 3.583161 4.409388 5.010888 6.444677 7.209262 24 H 3.489945 5.402665 6.228693 7.710910 8.242506 25 H 2.173306 4.163335 4.551823 6.017697 6.819785 26 H 1.110557 2.876732 3.828022 5.020597 5.118722 27 H 3.293356 2.134094 3.110140 3.570994 2.912566 28 H 5.344949 2.909079 3.144299 2.785216 2.172351 29 H 6.175022 3.918245 3.465988 2.179790 1.104487 30 H 5.396799 3.116238 2.129885 1.110370 2.179226 11 12 13 14 15 11 C 0.000000 12 C 1.534987 0.000000 13 H 4.323929 3.332742 0.000000 14 H 6.365796 5.070603 2.452320 0.000000 15 H 6.447109 4.926144 3.821081 2.422154 0.000000 16 H 6.954424 5.514256 5.005207 4.323782 2.515766 17 H 4.907003 3.722012 4.217324 4.904709 3.834374 18 H 3.944227 3.502122 3.723549 5.573592 5.722092 19 H 3.476860 3.903741 5.574274 7.668259 7.620745 20 H 2.172515 2.785847 5.723590 7.628057 7.201260 21 H 1.104429 2.175969 5.141242 7.010114 6.952412 22 H 2.177083 1.107619 2.899694 4.457521 4.556097 23 H 6.624661 5.396169 2.613911 1.770745 3.076864 24 H 7.640383 6.170558 4.344367 2.587905 1.770745 25 H 6.663437 5.349877 4.139608 3.833373 3.088302 26 H 4.732064 3.289038 4.048578 4.298885 2.738952 27 H 2.181863 1.110560 4.124813 5.479584 4.827872 28 H 1.108404 2.173234 4.073606 6.289528 6.778910 29 H 2.177904 3.489405 6.026905 8.238696 8.283251 30 H 2.923499 3.589495 4.727347 7.081028 7.554154 16 17 18 19 20 16 H 0.000000 17 H 2.580626 0.000000 18 H 5.149962 2.897200 0.000000 19 H 7.012712 4.455137 2.453740 0.000000 20 H 6.965232 4.575940 3.828619 2.418963 0.000000 21 H 7.589211 5.662729 5.004798 4.323239 2.515701 22 H 5.650848 4.291316 4.219122 4.904527 3.833053 23 H 3.884313 4.313883 4.723727 7.078643 7.558062 24 H 2.498447 4.324656 6.034158 8.241696 8.291680 25 H 1.771611 2.426831 4.088306 6.300857 6.798707 26 H 2.434143 1.768856 4.119545 5.466697 4.831151 27 H 5.240520 3.546647 4.045931 4.285869 2.733070 28 H 7.488436 5.522445 4.132679 3.834976 3.088319 29 H 8.309202 5.902105 4.344333 2.590769 1.770651 30 H 7.470310 5.104191 2.609886 1.770791 3.075830 21 22 23 24 25 21 H 0.000000 22 H 2.577847 0.000000 23 H 7.465580 5.104574 0.000000 24 H 8.303117 5.891147 2.428391 0.000000 25 H 7.495779 5.522573 2.739529 2.514259 0.000000 26 H 5.241861 3.538630 4.370648 3.884279 3.080642 27 H 2.437204 1.768835 5.866552 6.215857 5.416181 28 H 1.771683 2.429921 6.558183 7.868964 6.998810 29 H 2.498476 4.325044 8.177380 9.313189 7.881566 30 H 3.888187 4.326685 6.627168 8.182165 6.570076 26 27 28 29 30 26 H 0.000000 27 H 2.838003 0.000000 28 H 5.409614 3.081574 0.000000 29 H 6.214594 3.880729 2.514047 0.000000 30 H 5.862337 4.370587 2.746120 2.425211 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742936 -0.017080 -0.086743 2 6 0 1.424577 -0.901252 -0.828860 3 6 0 2.922979 -0.962561 -0.865881 4 6 0 3.577956 -0.204666 0.300512 5 6 0 2.898530 1.153089 0.520223 6 6 0 1.405093 0.978023 0.829141 7 6 0 -0.742683 0.019604 -0.085306 8 6 0 -1.426068 0.902022 -0.827894 9 6 0 -2.924497 0.963540 -0.862874 10 6 0 -3.580053 0.198831 0.298776 11 6 0 -2.894810 -1.156013 0.518300 12 6 0 -1.403722 -0.973342 0.833690 13 1 0 0.917276 -1.619662 -1.469005 14 1 0 3.259636 -2.017468 -0.861572 15 1 0 3.504218 -0.810875 1.224367 16 1 0 3.392407 1.699595 1.343174 17 1 0 0.890403 1.956803 0.765720 18 1 0 -0.920048 1.619019 -1.470781 19 1 0 -3.260434 2.018715 -0.851365 20 1 0 -3.513862 0.803033 1.224515 21 1 0 -3.389263 -1.707023 1.337853 22 1 0 -0.884558 -1.950209 0.778740 23 1 0 3.268134 -0.535727 -1.831062 24 1 0 4.655961 -0.064828 0.105242 25 1 0 3.018687 1.778746 -0.386761 26 1 0 1.270126 0.633359 1.876197 27 1 0 -1.275289 -0.621676 1.879242 28 1 0 -3.007750 -1.780101 -0.390720 29 1 0 -4.656471 0.053731 0.098373 30 1 0 -3.270585 0.543397 -1.830667 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2830878 0.4721134 0.4526372 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6867253215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 0.000002 -0.000210 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.153676500463E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 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 -0.000349693 -0.000958577 0.000194694 2 6 -0.000315447 0.000783821 -0.000268400 3 6 -0.000459346 0.000055669 -0.000457365 4 6 -0.000269327 -0.000359756 0.000494629 5 6 0.000616082 -0.000174498 -0.000533907 6 6 -0.000099768 0.000165697 0.000471812 7 6 0.000510758 0.000848941 -0.000279416 8 6 -0.000512116 -0.000261157 0.000607696 9 6 0.000079217 0.000157261 0.000614646 10 6 -0.000109663 0.000547361 -0.000343920 11 6 0.000628151 -0.000570216 0.000004681 12 6 -0.000417644 0.000155481 -0.000238290 13 1 0.000076562 -0.000269158 -0.000118473 14 1 0.000057456 -0.000013121 0.000257058 15 1 0.000180182 -0.000022809 -0.000142743 16 1 -0.000045752 0.000244726 -0.000134534 17 1 -0.000053091 -0.000175479 -0.000297671 18 1 0.000274812 0.000056902 -0.000030109 19 1 -0.000105416 0.000028718 -0.000231761 20 1 0.000168418 -0.000158343 0.000005558 21 1 -0.000135056 -0.000141173 0.000202217 22 1 0.000300484 0.000027712 0.000185247 23 1 0.000290994 0.000017893 -0.000081368 24 1 0.000142227 0.000079669 0.000100515 25 1 -0.000335679 0.000144840 0.000328034 26 1 0.000151894 0.000054817 -0.000158505 27 1 0.000099873 -0.000191486 0.000068616 28 1 -0.000408134 0.000285552 0.000000454 29 1 -0.000082721 -0.000114068 -0.000138010 30 1 0.000121741 -0.000245218 -0.000081388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958577 RMS 0.000314902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589647 RMS 0.000160902 Search for a local minimum. Step number 38 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 DE= -6.30D-05 DEPred=-8.40D-05 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 3.6312D+00 6.7256D-01 Trust test= 7.50D-01 RLast= 2.24D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 0 -1 1 1 0 -1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00103 0.00171 0.00413 0.00904 0.01888 Eigenvalues --- 0.01931 0.02092 0.02127 0.02177 0.02229 Eigenvalues --- 0.02399 0.03484 0.03972 0.04051 0.04396 Eigenvalues --- 0.04472 0.05406 0.05412 0.05579 0.05909 Eigenvalues --- 0.06052 0.06195 0.06364 0.06497 0.06716 Eigenvalues --- 0.06917 0.07082 0.08311 0.08377 0.08975 Eigenvalues --- 0.08996 0.09068 0.09121 0.10045 0.10056 Eigenvalues --- 0.10129 0.10155 0.10181 0.10312 0.12207 Eigenvalues --- 0.12222 0.12623 0.12644 0.14697 0.15997 Eigenvalues --- 0.17314 0.17581 0.18878 0.19325 0.19484 Eigenvalues --- 0.23181 0.24989 0.25038 0.32270 0.33640 Eigenvalues --- 0.35749 0.36524 0.36979 0.37165 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37256 0.37657 Eigenvalues --- 0.38065 0.38736 0.41404 0.41668 0.42093 Eigenvalues --- 0.44901 0.44981 0.45296 0.45545 0.46014 Eigenvalues --- 0.46732 0.47065 0.53043 0.77928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 RFO step: Lambda=-9.70905323D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04688 0.06106 -0.22807 0.12013 Iteration 1 RMS(Cart)= 0.02020232 RMS(Int)= 0.00012116 Iteration 2 RMS(Cart)= 0.00019366 RMS(Int)= 0.00001500 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53331 -0.00042 -0.00004 -0.00050 -0.00055 2.53276 R2 2.84561 0.00018 0.00012 0.00038 0.00050 2.84610 R3 2.80827 -0.00059 0.00001 -0.00135 -0.00133 2.80693 R4 2.83480 -0.00026 -0.00037 -0.00051 -0.00089 2.83392 R5 2.05560 0.00020 0.00024 0.00069 0.00093 2.05652 R6 2.90543 -0.00037 -0.00021 -0.00042 -0.00062 2.90482 R7 2.09256 0.00025 0.00015 0.00073 0.00087 2.09343 R8 2.09827 0.00027 -0.00033 0.00060 0.00028 2.09855 R9 2.89898 0.00017 -0.00015 0.00036 0.00020 2.89919 R10 2.09277 -0.00022 -0.00048 -0.00033 -0.00081 2.09196 R11 2.08708 0.00013 -0.00012 0.00025 0.00012 2.08721 R12 2.90086 0.00034 0.00033 0.00054 0.00088 2.90174 R13 2.08713 0.00025 -0.00016 0.00064 0.00049 2.08761 R14 2.09453 -0.00048 -0.00023 -0.00102 -0.00125 2.09328 R15 2.09320 0.00032 0.00051 0.00054 0.00105 2.09425 R16 2.09865 -0.00019 0.00012 -0.00092 -0.00080 2.09784 R17 2.53330 -0.00041 -0.00008 -0.00040 -0.00049 2.53281 R18 2.84557 0.00018 0.00011 0.00040 0.00050 2.84607 R19 2.83478 -0.00024 -0.00037 -0.00048 -0.00085 2.83392 R20 2.05576 0.00018 0.00023 0.00064 0.00087 2.05663 R21 2.90549 -0.00035 -0.00020 -0.00042 -0.00060 2.90489 R22 2.09272 0.00025 0.00015 0.00071 0.00086 2.09358 R23 2.09829 0.00026 -0.00032 0.00058 0.00026 2.09855 R24 2.89896 0.00018 -0.00015 0.00038 0.00022 2.89918 R25 2.09277 -0.00022 -0.00048 -0.00035 -0.00083 2.09193 R26 2.08718 0.00013 -0.00011 0.00024 0.00012 2.08730 R27 2.90070 0.00036 0.00034 0.00058 0.00092 2.90163 R28 2.08707 0.00026 -0.00015 0.00065 0.00051 2.08757 R29 2.09458 -0.00048 -0.00023 -0.00103 -0.00127 2.09331 R30 2.09310 0.00032 0.00052 0.00053 0.00105 2.09415 R31 2.09865 -0.00019 0.00011 -0.00092 -0.00081 2.09784 A1 2.15192 -0.00031 -0.00008 -0.00086 -0.00092 2.15100 A2 2.12367 -0.00021 0.00044 -0.00090 -0.00048 2.12319 A3 2.00721 0.00052 -0.00037 0.00189 0.00150 2.00872 A4 2.15137 0.00038 -0.00006 0.00145 0.00141 2.15279 A5 2.12262 -0.00031 -0.00047 -0.00078 -0.00127 2.12135 A6 2.00901 -0.00007 0.00054 -0.00065 -0.00012 2.00888 A7 1.96779 0.00001 -0.00105 -0.00092 -0.00191 1.96588 A8 1.92039 -0.00011 -0.00050 -0.00056 -0.00107 1.91932 A9 1.89256 0.00010 0.00060 0.00144 0.00201 1.89456 A10 1.91467 0.00002 -0.00044 0.00047 0.00000 1.91467 A11 1.91509 -0.00001 0.00008 0.00090 0.00099 1.91607 A12 1.84948 -0.00002 0.00148 -0.00133 0.00015 1.84963 A13 1.93506 -0.00011 -0.00119 -0.00059 -0.00174 1.93333 A14 1.91205 0.00006 0.00022 0.00038 0.00062 1.91267 A15 1.92207 -0.00009 -0.00008 -0.00075 -0.00086 1.92121 A16 1.91295 0.00008 0.00065 0.00027 0.00090 1.91385 A17 1.92362 0.00010 0.00064 0.00028 0.00092 1.92454 A18 1.85646 -0.00005 -0.00019 0.00045 0.00027 1.85673 A19 1.93774 -0.00015 -0.00066 0.00002 -0.00063 1.93711 A20 1.92476 0.00004 0.00015 -0.00022 -0.00006 1.92469 A21 1.91176 0.00008 -0.00014 0.00079 0.00063 1.91239 A22 1.91933 0.00006 0.00066 -0.00037 0.00026 1.91959 A23 1.91189 0.00006 0.00010 0.00015 0.00027 1.91216 A24 1.85661 -0.00008 -0.00008 -0.00037 -0.00045 1.85616 A25 1.96142 0.00002 0.00015 0.00047 0.00066 1.96209 A26 1.92281 -0.00009 -0.00011 -0.00211 -0.00221 1.92060 A27 1.89116 0.00009 0.00062 0.00115 0.00174 1.89291 A28 1.91746 0.00004 0.00007 -0.00055 -0.00048 1.91698 A29 1.92129 -0.00010 0.00007 -0.00074 -0.00068 1.92061 A30 1.84601 0.00004 -0.00087 0.00188 0.00101 1.84702 A31 2.12390 -0.00021 0.00042 -0.00091 -0.00050 2.12340 A32 2.00774 0.00050 -0.00038 0.00181 0.00142 2.00916 A33 2.15116 -0.00029 -0.00005 -0.00077 -0.00081 2.15035 A34 2.15210 0.00036 -0.00006 0.00135 0.00132 2.15342 A35 2.12242 -0.00031 -0.00049 -0.00075 -0.00125 2.12117 A36 2.00846 -0.00006 0.00056 -0.00059 -0.00004 2.00842 A37 1.96913 0.00002 -0.00104 -0.00098 -0.00196 1.96717 A38 1.91968 -0.00011 -0.00051 -0.00053 -0.00105 1.91862 A39 1.89246 0.00010 0.00059 0.00147 0.00202 1.89449 A40 1.91421 0.00002 -0.00043 0.00046 0.00001 1.91422 A41 1.91498 -0.00001 0.00009 0.00092 0.00100 1.91599 A42 1.84943 -0.00002 0.00147 -0.00134 0.00014 1.84956 A43 1.93577 -0.00011 -0.00117 -0.00063 -0.00176 1.93401 A44 1.91212 0.00006 0.00022 0.00036 0.00060 1.91271 A45 1.92175 -0.00008 -0.00007 -0.00075 -0.00085 1.92089 A46 1.91296 0.00009 0.00063 0.00030 0.00091 1.91387 A47 1.92333 0.00010 0.00062 0.00029 0.00091 1.92423 A48 1.85626 -0.00005 -0.00019 0.00049 0.00031 1.85656 A49 1.93715 -0.00015 -0.00063 0.00008 -0.00054 1.93661 A50 1.92499 0.00004 0.00014 -0.00024 -0.00010 1.92489 A51 1.91176 0.00008 -0.00015 0.00077 0.00061 1.91237 A52 1.91963 0.00006 0.00064 -0.00042 0.00020 1.91983 A53 1.91186 0.00006 0.00011 0.00018 0.00031 1.91217 A54 1.85672 -0.00008 -0.00008 -0.00038 -0.00046 1.85626 A55 1.96007 0.00003 0.00020 0.00057 0.00081 1.96088 A56 1.92359 -0.00009 -0.00013 -0.00215 -0.00227 1.92132 A57 1.89125 0.00009 0.00060 0.00110 0.00167 1.89293 A58 1.91789 0.00004 0.00006 -0.00055 -0.00050 1.91739 A59 1.92140 -0.00011 0.00007 -0.00078 -0.00071 1.92069 A60 1.84604 0.00004 -0.00087 0.00190 0.00103 1.84707 D1 -0.04029 0.00014 0.00245 0.00566 0.00812 -0.03217 D2 3.12322 0.00015 0.00194 0.00491 0.00687 3.13009 D3 3.13263 0.00004 0.00292 0.00039 0.00331 3.13594 D4 0.01295 0.00005 0.00242 -0.00037 0.00206 0.01501 D5 0.29321 -0.00007 -0.00453 -0.00621 -0.01073 0.28248 D6 2.43765 -0.00007 -0.00438 -0.00813 -0.01250 2.42516 D7 -1.83368 -0.00002 -0.00513 -0.00638 -0.01151 -1.84518 D8 -2.87780 0.00001 -0.00495 -0.00130 -0.00624 -2.88403 D9 -0.73335 0.00001 -0.00480 -0.00321 -0.00800 -0.74136 D10 1.27850 0.00006 -0.00555 -0.00147 -0.00701 1.27149 D11 -1.72445 0.00010 -0.00457 0.03971 0.03513 -1.68932 D12 1.44588 0.00002 -0.00413 0.03480 0.03067 1.47656 D13 1.44603 0.00002 -0.00416 0.03488 0.03073 1.47676 D14 -1.66682 -0.00006 -0.00372 0.02998 0.02627 -1.64055 D15 0.28246 0.00001 0.00258 -0.00118 0.00141 0.28388 D16 2.42602 -0.00004 0.00090 -0.00164 -0.00072 2.42530 D17 -1.84169 -0.00007 0.00273 -0.00273 0.00001 -1.84168 D18 -2.87974 -0.00001 0.00303 -0.00047 0.00257 -2.87717 D19 -0.73618 -0.00005 0.00135 -0.00093 0.00044 -0.73574 D20 1.27929 -0.00008 0.00318 -0.00202 0.00117 1.28046 D21 -0.76799 -0.00013 -0.00518 -0.00194 -0.00710 -0.77509 D22 1.34552 -0.00005 -0.00498 -0.00173 -0.00669 1.33883 D23 -2.90163 -0.00013 -0.00512 -0.00139 -0.00650 -2.90813 D24 -2.91474 -0.00002 -0.00347 -0.00091 -0.00438 -2.91912 D25 -0.80123 0.00006 -0.00327 -0.00070 -0.00397 -0.80520 D26 1.23481 -0.00001 -0.00342 -0.00036 -0.00378 1.23102 D27 1.34337 0.00000 -0.00506 -0.00009 -0.00513 1.33824 D28 -2.82631 0.00008 -0.00486 0.00013 -0.00472 -2.83103 D29 -0.79027 0.00001 -0.00500 0.00046 -0.00453 -0.79480 D30 1.03427 0.00010 0.00302 0.00128 0.00433 1.03861 D31 -3.11705 0.00011 0.00351 0.00067 0.00419 -3.11286 D32 -1.07944 0.00008 0.00341 0.00056 0.00399 -1.07546 D33 -1.07870 0.00004 0.00307 0.00100 0.00409 -1.07461 D34 1.05316 0.00004 0.00356 0.00039 0.00395 1.05711 D35 3.09076 0.00001 0.00346 0.00028 0.00374 3.09451 D36 -3.11617 -0.00001 0.00255 0.00013 0.00270 -3.11348 D37 -0.98431 -0.00001 0.00303 -0.00049 0.00255 -0.98176 D38 1.05329 -0.00004 0.00294 -0.00060 0.00235 1.05564 D39 -0.77960 -0.00005 0.00164 0.00258 0.00424 -0.77536 D40 -2.92705 0.00002 0.00160 0.00537 0.00698 -2.92007 D41 1.33006 0.00002 0.00258 0.00385 0.00643 1.33649 D42 -2.91461 -0.00004 0.00145 0.00311 0.00457 -2.91004 D43 1.22113 0.00003 0.00141 0.00590 0.00731 1.22843 D44 -0.80495 0.00003 0.00238 0.00437 0.00676 -0.79819 D45 1.33404 -0.00001 0.00111 0.00368 0.00480 1.33884 D46 -0.81341 0.00006 0.00106 0.00647 0.00754 -0.80587 D47 -2.83948 0.00005 0.00204 0.00495 0.00699 -2.83249 D48 3.13229 0.00004 0.00293 0.00042 0.00334 3.13563 D49 0.01308 0.00005 0.00240 -0.00040 0.00202 0.01510 D50 -0.04045 0.00014 0.00242 0.00578 0.00820 -0.03224 D51 3.12353 0.00015 0.00190 0.00496 0.00688 3.13041 D52 -2.86925 0.00000 -0.00505 -0.00189 -0.00693 -2.87618 D53 -0.72464 0.00000 -0.00490 -0.00376 -0.00866 -0.73329 D54 1.28772 0.00005 -0.00567 -0.00204 -0.00771 1.28001 D55 0.30159 -0.00008 -0.00460 -0.00688 -0.01147 0.29012 D56 2.44620 -0.00008 -0.00445 -0.00875 -0.01320 2.43300 D57 -1.82462 -0.00003 -0.00522 -0.00703 -0.01225 -1.83687 D58 0.27415 0.00001 0.00266 -0.00065 0.00202 0.27617 D59 2.41753 -0.00003 0.00100 -0.00113 -0.00012 2.41742 D60 -1.85068 -0.00006 0.00280 -0.00220 0.00061 -1.85007 D61 -2.88849 0.00000 0.00312 0.00011 0.00325 -2.88524 D62 -0.74511 -0.00004 0.00147 -0.00037 0.00111 -0.74399 D63 1.26986 -0.00007 0.00327 -0.00144 0.00184 1.27170 D64 -0.75982 -0.00014 -0.00520 -0.00252 -0.00770 -0.76752 D65 1.35420 -0.00007 -0.00501 -0.00232 -0.00731 1.34689 D66 -2.89335 -0.00014 -0.00514 -0.00195 -0.00708 -2.90043 D67 -2.90625 -0.00003 -0.00351 -0.00148 -0.00498 -2.91124 D68 -0.79223 0.00005 -0.00331 -0.00128 -0.00459 -0.79682 D69 1.24341 -0.00002 -0.00345 -0.00091 -0.00436 1.23904 D70 1.35224 -0.00001 -0.00508 -0.00066 -0.00573 1.34651 D71 -2.81693 0.00007 -0.00489 -0.00046 -0.00533 -2.82226 D72 -0.78128 0.00000 -0.00503 -0.00009 -0.00511 -0.78639 D73 1.03403 0.00010 0.00294 0.00130 0.00428 1.03830 D74 -3.11717 0.00010 0.00342 0.00066 0.00410 -3.11307 D75 -1.07928 0.00007 0.00331 0.00051 0.00384 -1.07544 D76 -1.07950 0.00004 0.00298 0.00107 0.00407 -1.07543 D77 1.05249 0.00004 0.00346 0.00042 0.00389 1.05638 D78 3.09038 0.00001 0.00336 0.00028 0.00363 3.09401 D79 -3.11656 -0.00001 0.00248 0.00013 0.00263 -3.11393 D80 -0.98457 -0.00001 0.00295 -0.00051 0.00245 -0.98212 D81 1.05332 -0.00004 0.00285 -0.00066 0.00219 1.05551 D82 -0.78741 -0.00004 0.00177 0.00316 0.00494 -0.78248 D83 -2.93524 0.00004 0.00172 0.00593 0.00766 -2.92758 D84 1.32153 0.00002 0.00270 0.00440 0.00711 1.32864 D85 -2.92252 -0.00003 0.00158 0.00370 0.00529 -2.91723 D86 1.21284 0.00005 0.00154 0.00647 0.00801 1.22085 D87 -0.81358 0.00003 0.00252 0.00494 0.00746 -0.80612 D88 1.32584 0.00000 0.00124 0.00430 0.00555 1.33139 D89 -0.82199 0.00007 0.00120 0.00707 0.00827 -0.81371 D90 -2.84841 0.00006 0.00218 0.00554 0.00773 -2.84068 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.071557 0.001800 NO RMS Displacement 0.020205 0.001200 NO Predicted change in Energy=-1.530998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796224 0.184862 0.006041 2 6 0 -0.580021 0.251870 0.565247 3 6 0 0.231117 1.511755 0.625882 4 6 0 -0.609347 2.770093 0.355560 5 6 0 -1.544320 2.553140 -0.841303 6 6 0 -2.498898 1.377459 -0.587488 7 6 0 -2.564202 -1.085747 -0.039503 8 6 0 -2.555851 -1.874398 -1.123193 9 6 0 -3.310261 -3.167671 -1.208359 10 6 0 -4.378624 -3.304864 -0.111652 11 6 0 -3.825205 -2.857288 1.247434 12 6 0 -3.365586 -1.393048 1.198082 13 1 0 -0.102114 -0.626029 0.995615 14 1 0 0.724090 1.597117 1.614264 15 1 0 -1.206321 3.017800 1.254307 16 1 0 -2.122800 3.471615 -1.046640 17 1 0 -3.001681 1.090544 -1.532504 18 1 0 -1.974250 -1.620623 -2.007380 19 1 0 -3.784390 -3.263346 -2.205073 20 1 0 -5.261493 -2.691001 -0.374658 21 1 0 -4.590040 -2.986871 2.033940 22 1 0 -2.773780 -1.153528 2.103868 23 1 0 1.051157 1.440200 -0.119526 24 1 0 0.051929 3.635620 0.172531 25 1 0 -0.943407 2.353362 -1.750166 26 1 0 -3.309482 1.688073 0.104513 27 1 0 -4.245652 -0.716872 1.223807 28 1 0 -2.972315 -3.504302 1.532079 29 1 0 -4.731663 -4.349959 -0.055288 30 1 0 -2.584988 -4.005269 -1.133308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340280 0.000000 3 C 2.500992 1.499644 0.000000 4 C 2.866053 2.527108 1.537162 0.000000 5 C 2.527882 2.864279 2.527704 1.534185 0.000000 6 C 1.506092 2.505561 2.990533 2.529659 1.535535 7 C 1.485366 2.468181 3.873444 4.341087 3.863229 8 C 2.468350 3.357938 4.721492 5.248513 4.550357 9 C 3.873829 4.721562 6.148400 6.708041 5.998412 10 C 4.342906 5.247660 6.707719 7.164555 6.548426 11 C 3.861670 4.545708 5.994048 6.542522 6.232013 12 C 2.524610 3.296302 4.658494 5.063442 4.800885 13 H 2.122925 1.088264 2.194964 3.492935 3.944786 14 H 3.306483 2.147284 1.107794 2.176755 3.476991 15 H 3.151459 2.918461 2.174699 1.107015 2.172955 16 H 3.466632 3.917282 3.489886 2.179183 1.104717 17 H 2.154184 3.311853 3.909864 3.479790 2.177349 18 H 2.710228 3.473977 4.648603 5.169607 4.354867 19 H 4.553236 5.504489 6.851291 7.282865 6.380383 20 H 4.519248 5.608929 6.988061 7.211049 6.444854 21 H 4.688034 5.359734 6.742686 7.197604 6.945153 22 H 2.673533 3.025736 4.279905 4.810006 4.891318 23 H 3.114357 2.131146 1.110504 2.179815 2.914806 24 H 3.918051 3.464585 2.179091 1.104501 2.178907 25 H 2.917868 3.147929 2.780901 2.172405 1.107718 26 H 2.135250 3.118479 3.583121 2.919678 2.181446 27 H 2.880239 3.848248 5.036443 5.112288 4.717505 28 H 4.161960 4.557046 6.020299 6.807044 6.660684 29 H 5.402329 6.228806 7.710569 8.237562 7.643935 30 H 4.413328 5.002821 6.439158 7.212865 6.646878 6 7 8 9 10 6 C 0.000000 7 C 2.524269 0.000000 8 C 3.296179 1.340307 0.000000 9 C 4.658540 2.501446 1.499647 0.000000 10 C 5.067932 2.867370 2.528231 1.537202 0.000000 11 C 4.801990 2.526795 2.863077 2.528325 1.534181 12 C 3.408095 1.506077 2.505132 2.990536 2.529168 13 H 3.502106 2.710109 3.473989 4.648619 5.166308 14 H 3.909426 4.554731 5.504825 6.851744 7.283261 15 H 2.784544 4.511860 5.604225 6.982215 7.204542 16 H 2.176640 4.688146 5.364070 6.746579 7.203028 17 H 1.108227 2.675197 3.026083 4.281668 4.820208 18 H 3.358548 2.122893 1.088323 2.194702 3.494492 19 H 5.079974 3.304616 2.146846 1.107876 2.176522 20 H 4.922356 3.156667 2.923636 2.174759 1.107004 21 H 5.503828 3.466620 3.917016 3.490419 2.179307 22 H 3.704706 2.154659 3.313770 3.913493 3.480272 23 H 3.581315 4.411081 5.000441 6.437391 7.210979 24 H 3.490508 5.401890 6.232152 7.713362 8.238986 25 H 2.173421 4.169030 4.568043 6.031364 6.819162 26 H 1.110132 2.875807 3.842711 5.030098 5.110697 27 H 3.273860 2.135251 3.115077 3.577262 2.915276 28 H 5.343059 2.913046 3.143326 2.781642 2.172402 29 H 6.170234 3.918317 3.464532 2.178936 1.104552 30 H 5.411016 3.117763 2.131094 1.110507 2.179789 11 12 13 14 15 11 C 0.000000 12 C 1.535475 0.000000 13 H 4.347797 3.358506 0.000000 14 H 6.377489 5.083281 2.451064 0.000000 15 H 6.432360 4.911330 3.816238 2.423715 0.000000 16 H 6.943772 5.499840 5.004464 4.324226 2.517983 17 H 4.898124 3.709010 4.212540 4.903074 3.834573 18 H 3.943247 3.501799 3.675880 5.545376 5.722175 19 H 3.476543 3.905748 5.546080 7.651001 7.620140 20 H 2.172960 2.784359 5.723718 7.626989 7.189461 21 H 1.104697 2.176744 5.176212 7.030579 6.936386 22 H 2.177560 1.108175 2.940116 4.476702 4.536371 23 H 6.641979 5.410268 2.615889 1.771334 3.077733 24 H 7.638419 6.165928 4.343138 2.585709 1.770631 25 H 6.666426 5.347401 4.138098 3.830384 3.088278 26 H 4.715140 3.269916 4.054175 4.307821 2.741074 27 H 2.181448 1.110132 4.150811 5.495938 4.815209 28 H 1.107733 2.173387 4.100037 6.300368 6.762670 29 H 2.178719 3.490046 6.033637 8.241380 8.272058 30 H 2.919577 3.587257 4.702791 7.062993 7.544861 16 17 18 19 20 16 H 0.000000 17 H 2.584182 0.000000 18 H 5.184205 2.937950 0.000000 19 H 7.032961 4.474520 2.452392 0.000000 20 H 6.948438 4.554935 3.823279 2.420709 0.000000 21 H 7.568968 5.645149 5.004124 4.323741 2.517882 22 H 5.633953 4.279135 4.214236 4.903022 3.833487 23 H 3.880746 4.306306 4.699545 7.060833 7.548607 24 H 2.498544 4.325401 6.040324 8.244154 8.279976 25 H 1.770991 2.424578 4.113557 6.310747 6.781112 26 H 2.431951 1.769635 4.146132 5.484184 4.818324 27 H 5.215827 3.522991 4.051741 4.295871 2.735728 28 H 7.485645 5.523146 4.131846 3.831948 3.088274 29 H 8.304574 5.896954 4.343186 2.588363 1.770553 30 H 7.491657 5.128382 2.612191 1.771354 3.076773 21 22 23 24 25 21 H 0.000000 22 H 2.581634 0.000000 23 H 7.487287 5.128455 0.000000 24 H 8.298802 5.886480 2.429737 0.000000 25 H 7.492361 5.522873 2.733338 2.516276 0.000000 26 H 5.217051 3.515551 4.373420 3.885441 3.079083 27 H 2.434710 1.769628 5.874835 6.206333 5.401451 28 H 1.771055 2.427447 6.585152 7.872288 7.014401 29 H 2.498588 4.325786 8.183586 9.311505 7.884034 30 H 3.884434 4.318260 6.625892 8.187902 6.596021 26 27 28 29 30 26 H 0.000000 27 H 2.813005 0.000000 28 H 5.395590 3.079966 0.000000 29 H 6.205318 3.882218 2.515984 0.000000 30 H 5.871222 4.373483 2.739576 2.426757 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742626 -0.015239 -0.088183 2 6 0 1.426145 -0.884459 -0.845554 3 6 0 2.924084 -0.946181 -0.881624 4 6 0 3.575114 -0.212718 0.302039 5 6 0 2.899526 1.144096 0.539440 6 6 0 1.404076 0.968668 0.840646 7 6 0 -0.742375 0.017669 -0.086867 8 6 0 -1.427527 0.885373 -0.844547 9 6 0 -2.925508 0.947254 -0.878724 10 6 0 -3.577125 0.207182 0.300546 11 6 0 -2.896077 -1.146967 0.537539 12 6 0 -1.402733 -0.964443 0.844610 13 1 0 0.919104 -1.591043 -1.499745 14 1 0 3.258968 -2.002040 -0.896560 15 1 0 3.492928 -0.834305 1.214375 16 1 0 3.392478 1.676710 1.372339 17 1 0 0.891265 1.949404 0.782788 18 1 0 -0.921680 1.590718 -1.501095 19 1 0 -3.259739 2.003480 -0.886816 20 1 0 -3.501992 0.826854 1.214778 21 1 0 -3.389532 -1.683884 1.367345 22 1 0 -0.885694 -1.943318 0.794353 23 1 0 3.273099 -0.501280 -1.837380 24 1 0 4.654941 -0.074975 0.115157 25 1 0 3.024843 1.782891 -0.356816 26 1 0 1.264967 0.615356 1.883820 27 1 0 -1.269628 -0.604814 1.886408 28 1 0 -3.014792 -1.784267 -0.360697 29 1 0 -4.655519 0.064423 0.108916 30 1 0 -3.275367 0.508683 -1.837097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2831395 0.4709673 0.4538825 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.7011177330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000002 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.153895528168E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9996 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 -0.000275641 -0.000303738 -0.000062015 2 6 0.000106921 0.000154359 0.000052940 3 6 -0.000267030 0.000079735 -0.000093533 4 6 0.000000194 -0.000230575 0.000113021 5 6 0.000250933 -0.000089981 -0.000219086 6 6 -0.000105137 0.000070921 0.000203943 7 6 0.000180251 0.000321083 0.000061021 8 6 -0.000100711 -0.000123406 -0.000028737 9 6 -0.000085798 0.000127079 0.000240915 10 6 0.000105085 0.000152412 -0.000163484 11 6 0.000271158 -0.000225819 -0.000004522 12 6 -0.000201904 0.000114088 -0.000075925 13 1 0.000002469 -0.000102735 -0.000079386 14 1 0.000062515 0.000009416 0.000073962 15 1 0.000055769 0.000023281 -0.000031905 16 1 -0.000032225 0.000106673 -0.000084220 17 1 -0.000020238 -0.000055643 -0.000079971 18 1 0.000106623 0.000035486 0.000028747 19 1 -0.000019576 -0.000047062 -0.000089415 20 1 0.000028072 -0.000051118 0.000006724 21 1 -0.000050571 -0.000059524 0.000108592 22 1 0.000095179 0.000005539 0.000042161 23 1 0.000144347 -0.000005570 -0.000011514 24 1 0.000034734 0.000135182 0.000049739 25 1 -0.000151513 0.000074788 0.000127908 26 1 0.000057859 0.000003694 -0.000074196 27 1 0.000058780 -0.000063048 0.000042442 28 1 -0.000179296 0.000119732 0.000024727 29 1 -0.000129412 -0.000076918 -0.000021689 30 1 0.000058165 -0.000098333 -0.000057243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321083 RMS 0.000122045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201628 RMS 0.000054752 Search for a local minimum. Step number 39 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 DE= -2.19D-05 DEPred=-1.53D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 3.6312D+00 2.5057D-01 Trust test= 1.43D+00 RLast= 8.35D-02 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 0 -1 1 1 0 -1 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00099 0.00165 0.00426 0.00784 0.01887 Eigenvalues --- 0.01902 0.02091 0.02127 0.02144 0.02227 Eigenvalues --- 0.02401 0.03489 0.03971 0.04054 0.04400 Eigenvalues --- 0.04505 0.05414 0.05503 0.05588 0.05872 Eigenvalues --- 0.05917 0.06196 0.06354 0.06497 0.06710 Eigenvalues --- 0.06916 0.07086 0.08295 0.08369 0.08960 Eigenvalues --- 0.08992 0.09075 0.09118 0.10019 0.10060 Eigenvalues --- 0.10119 0.10143 0.10166 0.10263 0.11951 Eigenvalues --- 0.12202 0.12633 0.12638 0.14837 0.15997 Eigenvalues --- 0.16150 0.17483 0.18878 0.19171 0.19325 Eigenvalues --- 0.23191 0.24542 0.24992 0.32167 0.33639 Eigenvalues --- 0.35131 0.36292 0.36547 0.37006 0.37196 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37527 Eigenvalues --- 0.38066 0.38539 0.41193 0.41398 0.42085 Eigenvalues --- 0.44886 0.44976 0.45231 0.45550 0.46015 Eigenvalues --- 0.46733 0.46890 0.52679 0.78595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.37141159D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41574 -0.40739 -0.03080 0.02819 -0.00575 Iteration 1 RMS(Cart)= 0.00768087 RMS(Int)= 0.00001699 Iteration 2 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53276 0.00007 -0.00021 0.00050 0.00029 2.53306 R2 2.84610 0.00007 0.00018 0.00005 0.00023 2.84633 R3 2.80693 -0.00019 -0.00068 -0.00003 -0.00071 2.80623 R4 2.83392 0.00000 -0.00035 0.00022 -0.00013 2.83379 R5 2.05652 0.00005 0.00041 -0.00016 0.00025 2.05677 R6 2.90482 -0.00009 -0.00018 -0.00008 -0.00027 2.90455 R7 2.09343 0.00009 0.00040 0.00006 0.00046 2.09389 R8 2.09855 0.00011 0.00014 0.00012 0.00025 2.09880 R9 2.89919 0.00012 0.00013 0.00005 0.00018 2.89937 R10 2.09196 -0.00005 -0.00036 0.00005 -0.00031 2.09165 R11 2.08721 0.00012 0.00010 0.00032 0.00042 2.08762 R12 2.90174 0.00015 0.00036 0.00011 0.00048 2.90222 R13 2.08761 0.00012 0.00022 0.00022 0.00044 2.08806 R14 2.09328 -0.00020 -0.00056 -0.00027 -0.00084 2.09245 R15 2.09425 0.00009 0.00041 0.00002 0.00044 2.09468 R16 2.09784 -0.00009 -0.00033 -0.00019 -0.00052 2.09733 R17 2.53281 0.00003 -0.00018 0.00036 0.00018 2.53300 R18 2.84607 0.00007 0.00019 0.00004 0.00022 2.84630 R19 2.83392 0.00000 -0.00033 0.00019 -0.00014 2.83378 R20 2.05663 0.00004 0.00039 -0.00019 0.00020 2.05684 R21 2.90489 -0.00008 -0.00017 -0.00009 -0.00026 2.90463 R22 2.09358 0.00009 0.00040 0.00005 0.00045 2.09403 R23 2.09855 0.00011 0.00013 0.00010 0.00023 2.09879 R24 2.89918 0.00011 0.00014 0.00004 0.00018 2.89936 R25 2.09193 -0.00005 -0.00036 0.00005 -0.00032 2.09162 R26 2.08730 0.00011 0.00010 0.00030 0.00040 2.08770 R27 2.90163 0.00015 0.00038 0.00011 0.00049 2.90212 R28 2.08757 0.00012 0.00023 0.00022 0.00044 2.08802 R29 2.09331 -0.00020 -0.00057 -0.00027 -0.00084 2.09247 R30 2.09415 0.00009 0.00041 0.00001 0.00042 2.09457 R31 2.09784 -0.00008 -0.00033 -0.00018 -0.00051 2.09734 A1 2.15100 -0.00008 -0.00059 0.00028 -0.00031 2.15070 A2 2.12319 -0.00007 -0.00023 -0.00011 -0.00035 2.12284 A3 2.00872 0.00016 0.00087 -0.00017 0.00070 2.00942 A4 2.15279 0.00006 0.00081 -0.00041 0.00040 2.15319 A5 2.12135 -0.00011 -0.00063 -0.00023 -0.00086 2.12049 A6 2.00888 0.00004 -0.00018 0.00063 0.00046 2.00934 A7 1.96588 0.00003 -0.00041 0.00015 -0.00025 1.96563 A8 1.91932 -0.00002 -0.00063 0.00019 -0.00044 1.91888 A9 1.89456 0.00002 0.00079 0.00001 0.00080 1.89536 A10 1.91467 0.00001 -0.00007 0.00003 -0.00005 1.91462 A11 1.91607 0.00000 0.00033 0.00011 0.00044 1.91651 A12 1.84963 -0.00003 0.00003 -0.00053 -0.00050 1.84913 A13 1.93333 -0.00001 -0.00038 0.00005 -0.00033 1.93300 A14 1.91267 0.00001 0.00026 -0.00011 0.00015 1.91282 A15 1.92121 0.00000 -0.00048 0.00066 0.00018 1.92139 A16 1.91385 0.00002 0.00033 -0.00012 0.00021 1.91405 A17 1.92454 0.00001 0.00027 0.00010 0.00037 1.92491 A18 1.85673 -0.00004 0.00001 -0.00060 -0.00059 1.85614 A19 1.93711 -0.00004 -0.00021 -0.00042 -0.00062 1.93649 A20 1.92469 0.00002 -0.00002 0.00023 0.00021 1.92490 A21 1.91239 0.00003 0.00028 0.00036 0.00064 1.91303 A22 1.91959 0.00001 0.00006 0.00011 0.00016 1.91975 A23 1.91216 0.00002 0.00011 0.00021 0.00031 1.91247 A24 1.85616 -0.00004 -0.00022 -0.00047 -0.00069 1.85547 A25 1.96209 0.00001 0.00017 -0.00041 -0.00024 1.96185 A26 1.92060 -0.00003 -0.00079 -0.00021 -0.00100 1.91960 A27 1.89291 0.00003 0.00074 0.00031 0.00105 1.89395 A28 1.91698 0.00001 -0.00011 0.00002 -0.00010 1.91688 A29 1.92061 -0.00002 -0.00037 0.00036 -0.00001 1.92060 A30 1.84702 0.00001 0.00039 -0.00005 0.00034 1.84736 A31 2.12340 -0.00008 -0.00024 -0.00015 -0.00039 2.12301 A32 2.00916 0.00015 0.00084 -0.00018 0.00065 2.00981 A33 2.15035 -0.00007 -0.00055 0.00033 -0.00022 2.15014 A34 2.15342 0.00006 0.00077 -0.00044 0.00033 2.15375 A35 2.12117 -0.00011 -0.00062 -0.00023 -0.00085 2.12032 A36 2.00842 0.00005 -0.00014 0.00066 0.00052 2.00894 A37 1.96717 0.00002 -0.00043 0.00008 -0.00035 1.96682 A38 1.91862 -0.00002 -0.00062 0.00022 -0.00040 1.91823 A39 1.89449 0.00002 0.00080 0.00001 0.00081 1.89530 A40 1.91422 0.00001 -0.00007 0.00005 -0.00002 1.91420 A41 1.91599 0.00000 0.00034 0.00012 0.00046 1.91644 A42 1.84956 -0.00003 0.00002 -0.00052 -0.00050 1.84906 A43 1.93401 -0.00001 -0.00040 0.00000 -0.00040 1.93360 A44 1.91271 0.00001 0.00025 -0.00012 0.00014 1.91285 A45 1.92089 0.00001 -0.00047 0.00068 0.00020 1.92110 A46 1.91387 0.00002 0.00034 -0.00013 0.00021 1.91407 A47 1.92423 0.00001 0.00027 0.00012 0.00040 1.92463 A48 1.85656 -0.00004 0.00003 -0.00057 -0.00054 1.85602 A49 1.93661 -0.00005 -0.00018 -0.00042 -0.00060 1.93601 A50 1.92489 0.00002 -0.00003 0.00023 0.00020 1.92509 A51 1.91237 0.00003 0.00027 0.00038 0.00065 1.91302 A52 1.91983 0.00001 0.00004 0.00010 0.00013 1.91996 A53 1.91217 0.00002 0.00012 0.00020 0.00032 1.91249 A54 1.85626 -0.00004 -0.00022 -0.00047 -0.00069 1.85557 A55 1.96088 0.00001 0.00022 -0.00035 -0.00013 1.96075 A56 1.92132 -0.00004 -0.00081 -0.00026 -0.00107 1.92026 A57 1.89293 0.00003 0.00071 0.00033 0.00104 1.89396 A58 1.91739 0.00000 -0.00012 -0.00002 -0.00014 1.91725 A59 1.92069 -0.00002 -0.00038 0.00036 -0.00003 1.92066 A60 1.84707 0.00001 0.00040 -0.00004 0.00036 1.84743 D1 -0.03217 0.00004 0.00345 0.00072 0.00416 -0.02800 D2 3.13009 0.00005 0.00297 0.00116 0.00413 3.13422 D3 3.13594 0.00002 0.00115 0.00066 0.00181 3.13775 D4 0.01501 0.00003 0.00067 0.00110 0.00177 0.01679 D5 0.28248 0.00000 -0.00293 0.00077 -0.00215 0.28033 D6 2.42516 -0.00001 -0.00353 0.00036 -0.00317 2.42199 D7 -1.84518 0.00000 -0.00308 0.00036 -0.00271 -1.84790 D8 -2.88403 0.00002 -0.00078 0.00083 0.00005 -2.88398 D9 -0.74136 0.00001 -0.00138 0.00042 -0.00096 -0.74232 D10 1.27149 0.00001 -0.00094 0.00042 -0.00051 1.27097 D11 -1.68932 0.00002 0.01336 0.00256 0.01592 -1.67340 D12 1.47656 0.00001 0.01123 0.00254 0.01377 1.49033 D13 1.47676 0.00001 0.01126 0.00250 0.01375 1.49051 D14 -1.64055 -0.00001 0.00913 0.00248 0.01161 -1.62894 D15 0.28388 -0.00002 -0.00142 -0.00136 -0.00278 0.28109 D16 2.42530 -0.00001 -0.00226 -0.00108 -0.00334 2.42196 D17 -1.84168 -0.00005 -0.00212 -0.00161 -0.00373 -1.84541 D18 -2.87717 -0.00003 -0.00098 -0.00179 -0.00276 -2.87993 D19 -0.73574 -0.00001 -0.00182 -0.00150 -0.00332 -0.73906 D20 1.28046 -0.00005 -0.00168 -0.00203 -0.00371 1.27675 D21 -0.77509 -0.00002 -0.00070 0.00041 -0.00029 -0.77537 D22 1.33883 0.00000 -0.00035 0.00021 -0.00014 1.33869 D23 -2.90813 -0.00003 -0.00046 -0.00020 -0.00066 -2.90879 D24 -2.91912 -0.00002 0.00045 0.00003 0.00049 -2.91863 D25 -0.80520 0.00000 0.00080 -0.00017 0.00063 -0.80457 D26 1.23102 -0.00003 0.00069 -0.00057 0.00012 1.23114 D27 1.33824 0.00002 0.00027 0.00060 0.00087 1.33911 D28 -2.83103 0.00004 0.00061 0.00040 0.00102 -2.83001 D29 -0.79480 0.00000 0.00050 0.00000 0.00050 -0.79430 D30 1.03861 0.00003 0.00103 0.00094 0.00197 1.04058 D31 -3.11286 0.00003 0.00095 0.00094 0.00190 -3.11096 D32 -1.07546 0.00001 0.00085 0.00071 0.00156 -1.07390 D33 -1.07461 0.00001 0.00073 0.00113 0.00186 -1.07275 D34 1.05711 0.00000 0.00065 0.00113 0.00178 1.05889 D35 3.09451 -0.00001 0.00055 0.00090 0.00145 3.09596 D36 -3.11348 0.00004 0.00036 0.00187 0.00223 -3.11125 D37 -0.98176 0.00003 0.00028 0.00188 0.00216 -0.97960 D38 1.05564 0.00001 0.00017 0.00165 0.00182 1.05746 D39 -0.77536 -0.00002 0.00062 -0.00139 -0.00077 -0.77612 D40 -2.92007 0.00001 0.00160 -0.00085 0.00075 -2.91931 D41 1.33649 0.00001 0.00142 -0.00102 0.00040 1.33690 D42 -2.91004 -0.00003 0.00075 -0.00147 -0.00072 -2.91076 D43 1.22843 0.00000 0.00173 -0.00093 0.00080 1.22923 D44 -0.79819 0.00000 0.00154 -0.00109 0.00045 -0.79774 D45 1.33884 0.00000 0.00091 -0.00108 -0.00016 1.33868 D46 -0.80587 0.00004 0.00189 -0.00053 0.00136 -0.80451 D47 -2.83249 0.00004 0.00170 -0.00070 0.00101 -2.83148 D48 3.13563 0.00002 0.00116 0.00073 0.00189 3.13753 D49 0.01510 0.00003 0.00066 0.00110 0.00176 0.01686 D50 -0.03224 0.00004 0.00349 0.00073 0.00423 -0.02802 D51 3.13041 0.00005 0.00298 0.00111 0.00409 3.13451 D52 -2.87618 0.00001 -0.00107 0.00036 -0.00070 -2.87688 D53 -0.73329 0.00000 -0.00165 -0.00009 -0.00174 -0.73504 D54 1.28001 0.00001 -0.00122 -0.00009 -0.00131 1.27871 D55 0.29012 -0.00001 -0.00325 0.00036 -0.00288 0.28723 D56 2.43300 -0.00002 -0.00383 -0.00010 -0.00392 2.42908 D57 -1.83687 -0.00001 -0.00340 -0.00009 -0.00349 -1.84036 D58 0.27617 -0.00001 -0.00117 -0.00095 -0.00212 0.27405 D59 2.41742 0.00000 -0.00201 -0.00067 -0.00268 2.41474 D60 -1.85007 -0.00004 -0.00187 -0.00116 -0.00304 -1.85311 D61 -2.88524 -0.00002 -0.00070 -0.00131 -0.00201 -2.88725 D62 -0.74399 -0.00001 -0.00154 -0.00103 -0.00257 -0.74657 D63 1.27170 -0.00005 -0.00140 -0.00153 -0.00293 1.26878 D64 -0.76752 -0.00003 -0.00095 -0.00002 -0.00097 -0.76849 D65 1.34689 -0.00001 -0.00062 -0.00026 -0.00088 1.34601 D66 -2.90043 -0.00004 -0.00071 -0.00063 -0.00134 -2.90177 D67 -2.91124 -0.00003 0.00020 -0.00039 -0.00019 -2.91143 D68 -0.79682 -0.00001 0.00053 -0.00064 -0.00011 -0.79693 D69 1.23904 -0.00004 0.00044 -0.00101 -0.00057 1.23848 D70 1.34651 0.00001 0.00002 0.00014 0.00016 1.34667 D71 -2.82226 0.00003 0.00035 -0.00011 0.00024 -2.82202 D72 -0.78639 -0.00001 0.00026 -0.00048 -0.00022 -0.78661 D73 1.03830 0.00003 0.00101 0.00097 0.00198 1.04028 D74 -3.11307 0.00003 0.00092 0.00096 0.00188 -3.11119 D75 -1.07544 0.00001 0.00080 0.00074 0.00154 -1.07390 D76 -1.07543 0.00001 0.00073 0.00120 0.00193 -1.07349 D77 1.05638 0.00001 0.00064 0.00119 0.00183 1.05821 D78 3.09401 -0.00001 0.00052 0.00097 0.00149 3.09550 D79 -3.11393 0.00004 0.00034 0.00190 0.00224 -3.11169 D80 -0.98212 0.00003 0.00025 0.00189 0.00214 -0.97998 D81 1.05551 0.00002 0.00012 0.00168 0.00180 1.05731 D82 -0.78248 -0.00002 0.00091 -0.00102 -0.00010 -0.78258 D83 -2.92758 0.00002 0.00188 -0.00043 0.00146 -2.92612 D84 1.32864 0.00002 0.00170 -0.00058 0.00112 1.32976 D85 -2.91723 -0.00002 0.00104 -0.00109 -0.00004 -2.91727 D86 1.22085 0.00001 0.00201 -0.00050 0.00152 1.22237 D87 -0.80612 0.00001 0.00182 -0.00065 0.00118 -0.80494 D88 1.33139 0.00001 0.00122 -0.00069 0.00053 1.33192 D89 -0.81371 0.00004 0.00219 -0.00010 0.00209 -0.81162 D90 -2.84068 0.00004 0.00200 -0.00025 0.00175 -2.83893 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.032412 0.001800 NO RMS Displacement 0.007682 0.001200 NO Predicted change in Energy=-2.971238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796671 0.184892 0.005667 2 6 0 -0.576357 0.250227 0.556426 3 6 0 0.234304 1.510284 0.618163 4 6 0 -0.608422 2.768859 0.356935 5 6 0 -1.548623 2.555504 -0.836595 6 6 0 -2.502408 1.379242 -0.580965 7 6 0 -2.564006 -1.085705 -0.038799 8 6 0 -2.548356 -1.879139 -1.119031 9 6 0 -3.303532 -3.171839 -1.204805 10 6 0 -4.378355 -3.304130 -0.114019 11 6 0 -3.831332 -2.853930 1.246895 12 6 0 -3.371295 -1.389605 1.195929 13 1 0 -0.095123 -0.630059 0.978463 14 1 0 0.731467 1.591869 1.605036 15 1 0 -1.201300 3.012526 1.259288 16 1 0 -2.127835 3.474847 -1.037194 17 1 0 -3.009098 1.094068 -1.524692 18 1 0 -1.959420 -1.629085 -1.999547 19 1 0 -3.772188 -3.269420 -2.204182 20 1 0 -5.258484 -2.689475 -0.383571 21 1 0 -4.600026 -2.981610 2.030274 22 1 0 -2.782296 -1.148339 2.103353 23 1 0 1.051738 1.442578 -0.130659 24 1 0 0.051216 3.636089 0.174718 25 1 0 -0.952489 2.358324 -1.748628 26 1 0 -3.309744 1.688501 0.114987 27 1 0 -4.251174 -0.713468 1.217016 28 1 0 -2.980536 -3.500227 1.537632 29 1 0 -4.734209 -4.348463 -0.057071 30 1 0 -2.580069 -4.010621 -1.123898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340436 0.000000 3 C 2.501334 1.499575 0.000000 4 C 2.865695 2.526723 1.537022 0.000000 5 C 2.527990 2.863583 2.527377 1.534279 0.000000 6 C 1.506212 2.505595 2.990765 2.529403 1.535788 7 C 1.484991 2.467743 3.873151 4.340343 3.863403 8 C 2.467834 3.351140 4.716909 5.248400 4.554701 9 C 3.873438 4.716985 6.145060 6.707797 6.001478 10 C 4.341969 5.247680 6.707555 7.163476 6.547122 11 C 3.861986 4.550539 5.997588 6.541784 6.230062 12 C 2.524917 3.302982 4.662994 5.062628 4.797622 13 H 2.122674 1.088396 2.195315 3.493195 3.943972 14 H 3.305910 2.147088 1.108036 2.176777 3.476918 15 H 3.149848 2.918024 2.174565 1.106851 2.173069 16 H 3.467136 3.917254 3.489902 2.179595 1.104952 17 H 2.153736 3.310792 3.909568 3.479755 2.177673 18 H 2.708853 3.460878 4.639016 5.169150 4.362568 19 H 4.551744 5.497473 6.845668 7.282139 6.383124 20 H 4.516376 5.607830 6.986570 7.208664 6.440350 21 H 4.688770 5.367207 6.748475 7.197281 6.941875 22 H 2.673807 3.035644 4.286483 4.808341 4.887094 23 H 3.116695 2.131779 1.110638 2.180114 2.915275 24 H 3.918421 3.464622 2.179268 1.104723 2.179427 25 H 2.917876 3.146239 2.780171 2.172630 1.107276 26 H 2.135926 3.120080 3.584023 2.919393 2.181456 27 H 2.880799 3.856082 5.042143 5.112336 4.712460 28 H 4.162758 4.561661 6.023773 6.806057 6.660271 29 H 5.402256 6.229932 7.711483 8.237098 7.643322 30 H 4.414971 4.999318 6.437070 7.213987 6.652851 6 7 8 9 10 6 C 0.000000 7 C 2.524620 0.000000 8 C 3.302828 1.340404 0.000000 9 C 4.662973 2.501684 1.499574 0.000000 10 C 5.066675 2.866868 2.527755 1.537062 0.000000 11 C 4.798631 2.527003 2.862490 2.527938 1.534275 12 C 3.402768 1.506195 2.505177 2.990731 2.528940 13 H 3.502019 2.708841 3.460930 4.639094 5.166261 14 H 3.909189 4.553211 5.497788 6.846118 7.282598 15 H 2.783349 4.509712 5.603512 6.981225 7.202763 16 H 2.177156 4.688888 5.371099 6.751947 7.202195 17 H 1.108458 2.675331 3.035919 4.288004 4.817573 18 H 3.370051 2.122573 1.088431 2.195072 3.494601 19 H 5.085001 3.304118 2.146671 1.108114 2.176563 20 H 4.918270 3.154546 2.922728 2.174613 1.106835 21 H 5.498691 3.467116 3.917003 3.490389 2.179713 22 H 3.697643 2.154156 3.312484 3.912818 3.480169 23 H 3.583119 4.412965 4.997135 6.435450 7.212311 24 H 3.490761 5.401881 6.232921 7.713968 8.238392 25 H 2.173543 4.169153 4.571573 6.033726 6.817030 26 H 1.109857 2.876803 3.851047 5.036347 5.110845 27 H 3.266551 2.135924 3.116969 3.578663 2.915366 28 H 5.341000 2.913511 3.142064 2.780850 2.172627 29 H 6.169441 3.918635 3.464574 2.179122 1.104765 30 H 5.417697 3.119749 2.131724 1.110630 2.180096 11 12 13 14 15 11 C 0.000000 12 C 1.535734 0.000000 13 H 4.356251 3.370090 0.000000 14 H 6.380637 5.088144 2.452102 0.000000 15 H 6.429038 4.908325 3.817187 2.423509 0.000000 16 H 6.940633 5.495082 5.004503 4.324649 2.519134 17 H 4.893306 3.701566 4.210659 4.902533 3.833949 18 H 3.942548 3.501686 3.652698 5.532489 5.721827 19 H 3.476501 3.905787 5.533197 7.643636 7.620232 20 H 2.173068 2.783157 5.723341 7.626531 7.188362 21 H 1.104932 2.177244 5.189436 7.037212 6.933644 22 H 2.177852 1.108399 2.958867 4.483702 4.530429 23 H 6.648460 5.417040 2.615582 1.771298 3.077803 24 H 7.638330 6.165554 4.343666 2.585997 1.770288 25 H 6.665470 5.344905 4.135522 3.830173 3.088276 26 H 4.710302 3.262968 4.056489 4.308244 2.740074 27 H 2.181453 1.109862 4.163728 5.503803 4.815242 28 H 1.107286 2.173517 4.108058 6.301821 6.757153 29 H 2.179252 3.490326 6.034897 8.241586 8.270333 30 H 2.919632 3.588504 4.692876 7.057000 7.543553 16 17 18 19 20 16 H 0.000000 17 H 2.585032 0.000000 18 H 5.196596 2.956835 0.000000 19 H 7.039240 4.481522 2.453304 0.000000 20 H 6.944570 4.547207 3.823562 2.420752 0.000000 21 H 7.563526 5.637373 5.004156 4.324207 2.519039 22 H 5.627184 4.271128 4.212129 4.902420 3.832936 23 H 3.880929 4.307572 4.689875 7.054976 7.546969 24 H 2.498599 4.326129 6.040873 8.244006 8.277522 25 H 1.770368 2.424486 4.120231 6.311080 6.773866 26 H 2.432172 1.769826 4.159448 5.493030 4.817968 27 H 5.208840 3.510969 4.054228 4.297315 2.735170 28 H 7.483882 5.521430 4.129829 3.831600 3.088266 29 H 8.304095 5.895002 4.343694 2.588417 1.770228 30 H 7.499618 5.138341 2.612218 1.771310 3.076917 21 22 23 24 25 21 H 0.000000 22 H 2.582705 0.000000 23 H 7.495699 5.138431 0.000000 24 H 8.298860 5.885505 2.430182 0.000000 25 H 7.489961 5.521108 2.733741 2.517810 0.000000 26 H 5.209902 3.504206 4.375311 3.884935 3.078697 27 H 2.434657 1.769833 5.880956 6.206093 5.395579 28 H 1.770425 2.427080 6.593463 7.872487 7.016773 29 H 2.498659 4.326452 8.186498 9.311663 7.883131 30 H 3.884313 4.318415 6.626759 8.190375 6.603240 26 27 28 29 30 26 H 0.000000 27 H 2.805390 0.000000 28 H 5.390287 3.079504 0.000000 29 H 6.205129 3.881985 2.517529 0.000000 30 H 5.877691 4.375350 2.739456 2.427462 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742424 -0.014860 -0.087772 2 6 0 1.426387 -0.877804 -0.852159 3 6 0 2.924233 -0.940610 -0.887376 4 6 0 3.574512 -0.215015 0.301357 5 6 0 2.899585 1.140984 0.545799 6 6 0 1.404033 0.963745 0.846723 7 6 0 -0.742224 0.017068 -0.086599 8 6 0 -1.427607 0.878571 -0.851286 9 6 0 -2.925482 0.941570 -0.884787 10 6 0 -3.576345 0.210000 0.300010 11 6 0 -2.896482 -1.143589 0.544108 12 6 0 -1.402841 -0.959865 0.850316 13 1 0 0.918803 -1.577948 -1.513040 14 1 0 3.257835 -1.997033 -0.907976 15 1 0 3.490884 -0.841887 1.209739 16 1 0 3.393035 1.669492 1.381326 17 1 0 0.890884 1.944815 0.793260 18 1 0 -0.921079 1.577530 -1.514286 19 1 0 -3.258433 1.998382 -0.899176 20 1 0 -3.499109 0.835177 1.210105 21 1 0 -3.390378 -1.675982 1.376873 22 1 0 -0.885857 -1.939206 0.803765 23 1 0 3.275262 -0.491117 -1.840398 24 1 0 4.654996 -0.077403 0.116886 25 1 0 3.024763 1.784584 -0.346485 26 1 0 1.265400 0.605584 1.888013 27 1 0 -1.269669 -0.595928 1.890320 28 1 0 -3.015679 -1.785873 -0.349954 29 1 0 -4.655533 0.067811 0.111225 30 1 0 -3.277288 0.497835 -1.840208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2829782 0.4705017 0.4543750 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6978142681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000005 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.153928344478E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9996 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 0.000051541 0.000001457 -0.000023696 2 6 -0.000020812 0.000032264 -0.000009863 3 6 -0.000130237 0.000026725 0.000006930 4 6 0.000083014 -0.000093320 -0.000050161 5 6 0.000018767 -0.000009932 -0.000012632 6 6 -0.000019981 0.000018159 0.000054575 7 6 0.000031903 -0.000033270 0.000011062 8 6 -0.000019362 -0.000020312 0.000001585 9 6 -0.000066557 0.000080619 0.000064576 10 6 0.000124599 -0.000039186 -0.000041358 11 6 0.000020428 -0.000021599 -0.000005017 12 6 -0.000056489 0.000028100 -0.000026230 13 1 -0.000001193 -0.000007912 -0.000015553 14 1 0.000025250 0.000006935 -0.000002829 15 1 -0.000010033 0.000024181 0.000021229 16 1 0.000001960 0.000003029 -0.000014216 17 1 -0.000003427 0.000004631 0.000003468 18 1 0.000005189 0.000005834 0.000000718 19 1 0.000013186 -0.000042339 -0.000010900 20 1 -0.000026916 0.000014857 0.000002894 21 1 -0.000000397 -0.000007187 0.000002909 22 1 0.000008193 -0.000009772 -0.000004783 23 1 0.000036682 -0.000016323 0.000015190 24 1 -0.000024286 0.000034868 0.000019552 25 1 -0.000016512 0.000007557 0.000006992 26 1 0.000011176 -0.000002656 -0.000009889 27 1 0.000015128 -0.000004092 0.000017001 28 1 -0.000016460 0.000013129 0.000017393 29 1 -0.000055082 0.000011910 0.000001388 30 1 0.000020726 -0.000006355 -0.000020335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130237 RMS 0.000033855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048510 RMS 0.000011557 Search for a local minimum. Step number 40 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 DE= -3.28D-06 DEPred=-2.97D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 3.6312D+00 1.0086D-01 Trust test= 1.10D+00 RLast= 3.36D-02 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 0 -1 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00096 0.00160 0.00419 0.00800 0.01887 Eigenvalues --- 0.01915 0.02086 0.02112 0.02130 0.02231 Eigenvalues --- 0.02402 0.03490 0.03954 0.04055 0.04400 Eigenvalues --- 0.04448 0.05415 0.05492 0.05591 0.05841 Eigenvalues --- 0.05919 0.06196 0.06331 0.06497 0.06674 Eigenvalues --- 0.06916 0.07087 0.08288 0.08366 0.08958 Eigenvalues --- 0.08988 0.09049 0.09120 0.09996 0.10058 Eigenvalues --- 0.10119 0.10140 0.10158 0.10286 0.12194 Eigenvalues --- 0.12204 0.12635 0.12641 0.14872 0.15979 Eigenvalues --- 0.15999 0.17501 0.18878 0.19166 0.19327 Eigenvalues --- 0.23193 0.24535 0.24994 0.32202 0.33640 Eigenvalues --- 0.34840 0.36381 0.36601 0.37001 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37247 0.37552 Eigenvalues --- 0.38059 0.38716 0.41073 0.41403 0.42084 Eigenvalues --- 0.44881 0.44970 0.45213 0.45561 0.46023 Eigenvalues --- 0.46734 0.46845 0.52944 0.78476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-7.02845059D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22547 -0.28374 0.05445 0.00654 -0.00273 Iteration 1 RMS(Cart)= 0.00239320 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53306 -0.00005 0.00010 -0.00020 -0.00010 2.53295 R2 2.84633 0.00001 0.00003 0.00001 0.00003 2.84636 R3 2.80623 0.00003 -0.00006 0.00008 0.00002 2.80624 R4 2.83379 -0.00002 0.00002 -0.00009 -0.00007 2.83372 R5 2.05677 0.00000 0.00000 0.00002 0.00002 2.05679 R6 2.90455 -0.00005 -0.00004 -0.00015 -0.00019 2.90436 R7 2.09389 0.00001 0.00004 0.00001 0.00005 2.09394 R8 2.09880 0.00002 0.00004 0.00005 0.00010 2.09890 R9 2.89937 0.00000 0.00002 -0.00003 0.00000 2.89936 R10 2.09165 0.00003 -0.00002 0.00009 0.00007 2.09171 R11 2.08762 0.00001 0.00008 -0.00002 0.00006 2.08768 R12 2.90222 0.00001 0.00006 0.00000 0.00005 2.90227 R13 2.08806 0.00000 0.00007 0.00001 0.00008 2.08813 R14 2.09245 -0.00002 -0.00011 -0.00002 -0.00013 2.09232 R15 2.09468 0.00000 0.00004 -0.00001 0.00003 2.09471 R16 2.09733 -0.00002 -0.00007 -0.00005 -0.00012 2.09721 R17 2.53300 -0.00001 0.00007 -0.00007 0.00000 2.53299 R18 2.84630 0.00000 0.00002 0.00002 0.00004 2.84634 R19 2.83378 -0.00001 0.00002 -0.00007 -0.00005 2.83373 R20 2.05684 0.00000 -0.00001 0.00004 0.00003 2.05687 R21 2.90463 -0.00004 -0.00004 -0.00014 -0.00018 2.90444 R22 2.09403 0.00001 0.00004 0.00000 0.00005 2.09408 R23 2.09879 0.00002 0.00004 0.00005 0.00009 2.09888 R24 2.89936 0.00000 0.00002 -0.00002 0.00000 2.89936 R25 2.09162 0.00003 -0.00002 0.00009 0.00007 2.09169 R26 2.08770 0.00001 0.00008 -0.00003 0.00005 2.08775 R27 2.90212 0.00001 0.00006 0.00002 0.00007 2.90219 R28 2.08802 0.00000 0.00007 0.00001 0.00008 2.08809 R29 2.09247 -0.00002 -0.00011 -0.00002 -0.00013 2.09234 R30 2.09457 0.00000 0.00003 0.00000 0.00003 2.09460 R31 2.09734 -0.00001 -0.00007 -0.00005 -0.00012 2.09722 A1 2.15070 -0.00001 0.00001 -0.00008 -0.00007 2.15063 A2 2.12284 0.00000 -0.00005 -0.00004 -0.00009 2.12275 A3 2.00942 0.00001 0.00004 0.00012 0.00016 2.00958 A4 2.15319 0.00001 -0.00003 0.00011 0.00008 2.15327 A5 2.12049 -0.00001 -0.00010 -0.00002 -0.00012 2.12037 A6 2.00934 0.00000 0.00013 -0.00009 0.00004 2.00938 A7 1.96563 0.00001 -0.00001 0.00009 0.00008 1.96571 A8 1.91888 0.00001 0.00001 0.00012 0.00012 1.91900 A9 1.89536 -0.00001 0.00006 -0.00013 -0.00007 1.89530 A10 1.91462 0.00000 0.00001 0.00008 0.00009 1.91471 A11 1.91651 0.00001 0.00005 0.00014 0.00019 1.91670 A12 1.84913 -0.00002 -0.00012 -0.00032 -0.00044 1.84869 A13 1.93300 0.00000 -0.00004 0.00010 0.00006 1.93306 A14 1.91282 0.00000 0.00000 -0.00003 -0.00003 1.91279 A15 1.92139 0.00002 0.00012 0.00020 0.00032 1.92171 A16 1.91405 0.00000 0.00000 -0.00014 -0.00014 1.91392 A17 1.92491 0.00000 0.00005 0.00005 0.00010 1.92501 A18 1.85614 -0.00002 -0.00014 -0.00019 -0.00033 1.85581 A19 1.93649 -0.00001 -0.00012 -0.00004 -0.00016 1.93633 A20 1.92490 0.00000 0.00006 -0.00004 0.00001 1.92491 A21 1.91303 0.00001 0.00011 0.00011 0.00022 1.91325 A22 1.91975 0.00000 0.00003 0.00001 0.00003 1.91979 A23 1.91247 0.00000 0.00006 0.00002 0.00008 1.91255 A24 1.85547 -0.00001 -0.00013 -0.00006 -0.00019 1.85528 A25 1.96185 0.00000 -0.00007 -0.00006 -0.00013 1.96171 A26 1.91960 0.00000 -0.00011 -0.00005 -0.00016 1.91944 A27 1.89395 0.00000 0.00013 0.00008 0.00020 1.89416 A28 1.91688 -0.00001 0.00000 -0.00004 -0.00004 1.91684 A29 1.92060 0.00001 0.00005 0.00002 0.00006 1.92067 A30 1.84736 0.00000 0.00002 0.00007 0.00008 1.84744 A31 2.12301 0.00000 -0.00006 -0.00003 -0.00009 2.12292 A32 2.00981 0.00001 0.00003 0.00009 0.00012 2.00993 A33 2.15014 -0.00001 0.00003 -0.00006 -0.00003 2.15011 A34 2.15375 0.00001 -0.00004 0.00007 0.00003 2.15378 A35 2.12032 -0.00001 -0.00010 0.00001 -0.00009 2.12024 A36 2.00894 0.00000 0.00014 -0.00008 0.00005 2.00899 A37 1.96682 0.00001 -0.00003 0.00001 -0.00002 1.96680 A38 1.91823 0.00001 0.00001 0.00015 0.00017 1.91839 A39 1.89530 -0.00001 0.00006 -0.00011 -0.00005 1.89525 A40 1.91420 0.00000 0.00001 0.00010 0.00011 1.91431 A41 1.91644 0.00001 0.00006 0.00014 0.00020 1.91665 A42 1.84906 -0.00002 -0.00012 -0.00031 -0.00043 1.84863 A43 1.93360 0.00000 -0.00005 0.00007 0.00002 1.93362 A44 1.91285 0.00000 0.00000 -0.00003 -0.00003 1.91282 A45 1.92110 0.00002 0.00012 0.00021 0.00033 1.92143 A46 1.91407 0.00000 0.00000 -0.00014 -0.00014 1.91393 A47 1.92463 0.00000 0.00006 0.00007 0.00013 1.92476 A48 1.85602 -0.00001 -0.00013 -0.00018 -0.00032 1.85570 A49 1.93601 -0.00001 -0.00011 0.00000 -0.00012 1.93589 A50 1.92509 0.00000 0.00006 -0.00005 0.00000 1.92509 A51 1.91302 0.00001 0.00011 0.00011 0.00022 1.91324 A52 1.91996 0.00000 0.00002 0.00000 0.00002 1.91998 A53 1.91249 0.00000 0.00006 0.00002 0.00007 1.91256 A54 1.85557 -0.00001 -0.00013 -0.00007 -0.00020 1.85537 A55 1.96075 0.00000 -0.00006 -0.00001 -0.00007 1.96068 A56 1.92026 0.00000 -0.00012 -0.00008 -0.00020 1.92005 A57 1.89396 0.00000 0.00013 0.00008 0.00020 1.89417 A58 1.91725 -0.00001 -0.00001 -0.00006 -0.00007 1.91718 A59 1.92066 0.00001 0.00005 0.00002 0.00006 1.92072 A60 1.84743 0.00000 0.00002 0.00006 0.00009 1.84752 D1 -0.02800 0.00000 0.00040 -0.00031 0.00009 -0.02791 D2 3.13422 0.00000 0.00048 -0.00026 0.00022 3.13444 D3 3.13775 0.00000 0.00020 -0.00007 0.00013 3.13788 D4 0.01679 0.00000 0.00028 -0.00002 0.00026 0.01705 D5 0.28033 0.00002 -0.00008 0.00067 0.00059 0.28092 D6 2.42199 0.00001 -0.00021 0.00054 0.00032 2.42232 D7 -1.84790 0.00001 -0.00018 0.00063 0.00045 -1.84745 D8 -2.88398 0.00001 0.00011 0.00044 0.00055 -2.88344 D9 -0.74232 0.00000 -0.00002 0.00031 0.00028 -0.74204 D10 1.27097 0.00000 0.00001 0.00040 0.00041 1.27138 D11 -1.67340 0.00000 0.00174 0.00234 0.00409 -1.66932 D12 1.49033 0.00000 0.00156 0.00256 0.00413 1.49446 D13 1.49051 0.00000 0.00156 0.00257 0.00413 1.49464 D14 -1.62894 0.00001 0.00138 0.00279 0.00417 -1.62478 D15 0.28109 -0.00001 -0.00033 -0.00030 -0.00063 0.28046 D16 2.42196 0.00000 -0.00032 -0.00006 -0.00038 2.42158 D17 -1.84541 -0.00002 -0.00043 -0.00045 -0.00088 -1.84629 D18 -2.87993 -0.00001 -0.00041 -0.00035 -0.00076 -2.88069 D19 -0.73906 0.00000 -0.00040 -0.00010 -0.00051 -0.73957 D20 1.27675 -0.00002 -0.00051 -0.00049 -0.00101 1.27574 D21 -0.77537 0.00001 -0.00005 0.00050 0.00045 -0.77492 D22 1.33869 0.00001 -0.00006 0.00037 0.00030 1.33899 D23 -2.90879 0.00000 -0.00017 0.00023 0.00007 -2.90872 D24 -2.91863 0.00000 -0.00005 0.00023 0.00018 -2.91845 D25 -0.80457 -0.00001 -0.00007 0.00010 0.00003 -0.80454 D26 1.23114 -0.00001 -0.00017 -0.00003 -0.00020 1.23094 D27 1.33911 0.00001 0.00006 0.00049 0.00056 1.33967 D28 -2.83001 0.00001 0.00004 0.00036 0.00040 -2.82960 D29 -0.79430 0.00000 -0.00006 0.00023 0.00017 -0.79413 D30 1.04058 -0.00001 0.00033 -0.00017 0.00016 1.04074 D31 -3.11096 -0.00001 0.00032 -0.00021 0.00010 -3.11086 D32 -1.07390 -0.00001 0.00026 -0.00025 0.00001 -1.07389 D33 -1.07275 -0.00001 0.00035 -0.00010 0.00025 -1.07251 D34 1.05889 -0.00001 0.00034 -0.00015 0.00019 1.05908 D35 3.09596 -0.00001 0.00028 -0.00018 0.00010 3.09606 D36 -3.11125 0.00002 0.00048 0.00019 0.00067 -3.11058 D37 -0.97960 0.00002 0.00048 0.00014 0.00062 -0.97899 D38 1.05746 0.00002 0.00042 0.00011 0.00053 1.05799 D39 -0.77612 -0.00001 -0.00024 -0.00039 -0.00064 -0.77676 D40 -2.91931 0.00000 -0.00005 -0.00026 -0.00031 -2.91962 D41 1.33690 0.00000 -0.00010 -0.00032 -0.00042 1.33647 D42 -2.91076 -0.00001 -0.00025 -0.00031 -0.00057 -2.91133 D43 1.22923 0.00000 -0.00006 -0.00018 -0.00024 1.22899 D44 -0.79774 0.00000 -0.00011 -0.00024 -0.00035 -0.79810 D45 1.33868 0.00000 -0.00015 -0.00026 -0.00041 1.33828 D46 -0.80451 0.00000 0.00005 -0.00012 -0.00008 -0.80459 D47 -2.83148 0.00001 0.00000 -0.00019 -0.00019 -2.83168 D48 3.13753 0.00000 0.00022 -0.00006 0.00016 3.13769 D49 0.01686 0.00000 0.00028 -0.00002 0.00027 0.01713 D50 -0.02802 -0.00001 0.00041 -0.00029 0.00012 -0.02790 D51 3.13451 -0.00001 0.00047 -0.00025 0.00023 3.13473 D52 -2.87688 0.00000 -0.00002 0.00006 0.00004 -2.87684 D53 -0.73504 -0.00001 -0.00016 -0.00008 -0.00024 -0.73527 D54 1.27871 -0.00001 -0.00013 0.00000 -0.00013 1.27858 D55 0.28723 0.00001 -0.00020 0.00028 0.00008 0.28732 D56 2.42908 0.00000 -0.00034 0.00014 -0.00020 2.42889 D57 -1.84036 0.00000 -0.00031 0.00022 -0.00009 -1.84045 D58 0.27405 0.00000 -0.00022 0.00007 -0.00015 0.27390 D59 2.41474 0.00001 -0.00021 0.00032 0.00010 2.41484 D60 -1.85311 -0.00001 -0.00032 -0.00004 -0.00035 -1.85346 D61 -2.88725 0.00000 -0.00028 0.00003 -0.00025 -2.88750 D62 -0.74657 0.00001 -0.00028 0.00028 0.00000 -0.74657 D63 1.26878 -0.00001 -0.00038 -0.00008 -0.00046 1.26832 D64 -0.76849 0.00000 -0.00016 0.00011 -0.00005 -0.76854 D65 1.34601 0.00000 -0.00019 -0.00004 -0.00024 1.34578 D66 -2.90177 -0.00001 -0.00028 -0.00016 -0.00045 -2.90221 D67 -2.91143 -0.00001 -0.00017 -0.00016 -0.00033 -2.91176 D68 -0.79693 -0.00002 -0.00020 -0.00032 -0.00052 -0.79745 D69 1.23848 -0.00002 -0.00029 -0.00044 -0.00073 1.23775 D70 1.34667 0.00000 -0.00006 0.00008 0.00002 1.34668 D71 -2.82202 0.00000 -0.00009 -0.00008 -0.00017 -2.82219 D72 -0.78661 -0.00001 -0.00018 -0.00020 -0.00038 -0.78699 D73 1.04028 0.00000 0.00033 -0.00011 0.00022 1.04050 D74 -3.11119 0.00000 0.00032 -0.00015 0.00017 -3.11102 D75 -1.07390 -0.00001 0.00026 -0.00020 0.00006 -1.07384 D76 -1.07349 0.00000 0.00036 -0.00002 0.00034 -1.07315 D77 1.05821 0.00000 0.00035 -0.00006 0.00029 1.05850 D78 3.09550 -0.00001 0.00029 -0.00011 0.00018 3.09569 D79 -3.11169 0.00002 0.00049 0.00025 0.00074 -3.11095 D80 -0.97998 0.00002 0.00048 0.00021 0.00069 -0.97929 D81 1.05731 0.00002 0.00042 0.00016 0.00058 1.05789 D82 -0.78258 0.00000 -0.00014 -0.00006 -0.00019 -0.78277 D83 -2.92612 0.00000 0.00006 0.00010 0.00016 -2.92596 D84 1.32976 0.00001 0.00002 0.00004 0.00006 1.32982 D85 -2.91727 0.00000 -0.00015 0.00001 -0.00013 -2.91741 D86 1.22237 0.00000 0.00006 0.00017 0.00022 1.22259 D87 -0.80494 0.00001 0.00001 0.00011 0.00012 -0.80482 D88 1.33192 0.00001 -0.00004 0.00009 0.00005 1.33197 D89 -0.81162 0.00001 0.00017 0.00024 0.00041 -0.81122 D90 -2.83893 0.00001 0.00012 0.00019 0.00031 -2.83863 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.008407 0.001800 NO RMS Displacement 0.002393 0.001200 NO Predicted change in Energy=-1.867886D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796664 0.184895 0.005647 2 6 0 -0.575397 0.249758 0.554207 3 6 0 0.235271 1.509769 0.615969 4 6 0 -0.607699 2.768514 0.356941 5 6 0 -1.549938 2.556087 -0.835144 6 6 0 -2.503529 1.379878 -0.578377 7 6 0 -2.563877 -1.085793 -0.038675 8 6 0 -2.546351 -1.880341 -1.118057 9 6 0 -3.301414 -3.173071 -1.203880 10 6 0 -4.377982 -3.304272 -0.114820 11 6 0 -3.833198 -2.852880 1.246600 12 6 0 -3.373289 -1.388498 1.194985 13 1 0 -0.093314 -0.631058 0.974193 14 1 0 0.733984 1.590522 1.602158 15 1 0 -1.199176 3.011577 1.260420 16 1 0 -2.129305 3.475709 -1.034241 17 1 0 -3.012157 1.095480 -1.521315 18 1 0 -1.955722 -1.631195 -1.997715 19 1 0 -3.768276 -3.271853 -2.204006 20 1 0 -5.257549 -2.689609 -0.386332 21 1 0 -4.603178 -2.979957 2.028869 22 1 0 -2.785611 -1.146404 2.103067 23 1 0 1.051906 1.442561 -0.133845 24 1 0 0.051467 3.636100 0.174512 25 1 0 -0.955614 2.359405 -1.748381 26 1 0 -3.309312 1.688768 0.119436 27 1 0 -4.253209 -0.712456 1.214117 28 1 0 -2.982927 -3.498771 1.539502 29 1 0 -4.734545 -4.348371 -0.057515 30 1 0 -2.578019 -4.011801 -1.121194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340380 0.000000 3 C 2.501308 1.499541 0.000000 4 C 2.865683 2.526675 1.536923 0.000000 5 C 2.527916 2.863421 2.527347 1.534278 0.000000 6 C 1.506230 2.505516 2.990712 2.529289 1.535816 7 C 1.485000 2.467642 3.873077 4.340372 3.863382 8 C 2.467780 3.349396 4.715624 5.248414 4.555741 9 C 3.873391 4.715697 6.144019 6.707809 6.002240 10 C 4.341889 5.247703 6.707544 7.163542 6.546794 11 C 3.862060 4.551817 5.998569 6.541820 6.229274 12 C 2.525041 3.304948 4.664430 5.062762 4.796434 13 H 2.122560 1.088407 2.195320 3.493234 3.943774 14 H 3.305876 2.147167 1.108064 2.176774 3.476933 15 H 3.149854 2.918130 2.174484 1.106887 2.172993 16 H 3.467200 3.917213 3.489890 2.179632 1.104993 17 H 2.153648 3.310715 3.909655 3.479700 2.177679 18 H 2.708679 3.457686 4.636534 5.169044 4.364580 19 H 4.551805 5.495814 6.844308 7.282427 6.384332 20 H 4.515988 5.607767 6.986448 7.208653 6.439344 21 H 4.688948 5.369238 6.750149 7.197508 6.940651 22 H 2.673863 3.038632 4.288641 4.808206 4.885531 23 H 3.116975 2.131738 1.110689 2.180209 2.915708 24 H 3.918535 3.464741 2.179438 1.104755 2.179525 25 H 2.917615 3.145964 2.780331 2.172739 1.107206 26 H 2.136045 3.119946 3.583664 2.919071 2.181481 27 H 2.881016 3.858451 5.044057 5.112891 4.710682 28 H 4.162851 4.562728 6.024548 6.805808 6.659858 29 H 5.402373 6.230210 7.711709 8.237275 7.643165 30 H 4.415036 4.997835 6.435843 7.213857 6.654016 6 7 8 9 10 6 C 0.000000 7 C 2.524768 0.000000 8 C 3.304863 1.340403 0.000000 9 C 4.664463 2.501678 1.499545 0.000000 10 C 5.066530 2.866780 2.527635 1.536966 0.000000 11 C 4.797375 2.526995 2.862413 2.527878 1.534278 12 C 3.400765 1.506219 2.505174 2.990722 2.528871 13 H 3.501924 2.708572 3.457688 4.636565 5.166275 14 H 3.909040 4.553117 5.496095 6.844713 7.282803 15 H 2.782976 4.509822 5.603829 6.981551 7.203197 16 H 2.177237 4.689062 5.372916 6.753436 7.202086 17 H 1.108475 2.675280 3.038931 4.290100 4.816796 18 H 3.373600 2.122535 1.088446 2.195095 3.494542 19 H 5.087324 3.304254 2.146787 1.108138 2.176578 20 H 4.917544 3.154198 2.922488 2.174531 1.106873 21 H 5.496765 3.467181 3.916993 3.490350 2.179746 22 H 3.694836 2.154042 3.312332 3.912713 3.480095 23 H 3.583665 4.413107 4.995778 6.434316 7.212244 24 H 3.490756 5.402012 6.233018 7.714050 8.238476 25 H 2.173574 4.168812 4.572002 6.033867 6.816038 26 H 1.109794 2.877301 3.853834 5.038720 5.111496 27 H 3.263783 2.136050 3.117106 3.578721 2.915330 28 H 5.340080 2.913539 3.142059 2.780946 2.172738 29 H 6.169406 3.918746 3.464696 2.179300 1.104791 30 H 5.419447 3.119868 2.131698 1.110679 2.180196 11 12 13 14 15 11 C 0.000000 12 C 1.535772 0.000000 13 H 4.358604 3.373529 0.000000 14 H 6.381958 5.090190 2.452383 0.000000 15 H 6.428851 4.908331 3.817545 2.423487 0.000000 16 H 6.939490 5.493401 5.004458 4.324691 2.519133 17 H 4.891319 3.698492 4.210479 4.902522 3.833586 18 H 3.942462 3.501675 3.647064 5.529292 5.722162 19 H 3.476555 3.905916 5.529927 7.641984 7.621288 20 H 2.172993 2.782785 5.723459 7.627063 7.189278 21 H 1.104972 2.177323 5.193124 7.039649 6.933702 22 H 2.177851 1.108417 2.964524 4.486560 4.529419 23 H 6.649863 5.418766 2.615181 1.771066 3.077849 24 H 7.638511 6.165784 4.343856 2.586193 1.770122 25 H 6.664707 5.343719 4.135075 3.830410 3.088290 26 H 4.708665 3.260439 4.056457 4.307709 2.739406 27 H 2.181485 1.109801 4.167603 5.506939 4.816398 28 H 1.107216 2.173552 4.110136 6.302401 6.756056 29 H 2.179366 3.490362 6.035218 8.241952 8.270709 30 H 2.919764 3.588713 4.689758 7.054930 7.543285 16 17 18 19 20 16 H 0.000000 17 H 2.584988 0.000000 18 H 5.199893 2.962729 0.000000 19 H 7.041603 4.484571 2.453501 0.000000 20 H 6.943836 4.544984 3.823462 2.420926 0.000000 21 H 7.561635 5.634211 5.004154 4.324291 2.519067 22 H 5.624711 4.267729 4.211906 4.902452 3.832632 23 H 3.881302 4.308381 4.686983 7.053043 7.546377 24 H 2.498514 4.326242 6.040842 8.244246 8.277366 25 H 1.770220 2.424548 4.121562 6.311080 6.771586 26 H 2.432395 1.769846 4.163735 5.496981 4.818882 27 H 5.206420 3.505913 4.054428 4.297585 2.734825 28 H 7.483061 5.520561 4.129757 3.831725 3.088282 29 H 8.304066 5.894476 4.343879 2.588434 1.770069 30 H 7.501448 5.141293 2.612055 1.771078 3.077027 21 22 23 24 25 21 H 0.000000 22 H 2.582822 0.000000 23 H 7.497731 5.141308 0.000000 24 H 8.299191 5.885633 2.430551 0.000000 25 H 7.488734 5.520257 2.734496 2.518269 0.000000 26 H 5.207401 3.499608 4.375499 3.884580 3.078699 27 H 2.434719 1.769855 5.882631 6.206525 5.393223 28 H 1.770272 2.426967 6.595205 7.872555 7.017008 29 H 2.498561 4.326551 8.186802 9.311902 7.882488 30 H 3.884439 4.318501 6.625804 8.190448 6.604380 26 27 28 29 30 26 H 0.000000 27 H 2.802704 0.000000 28 H 5.388291 3.079455 0.000000 29 H 6.205615 3.881830 2.518025 0.000000 30 H 5.879664 4.375570 2.739791 2.428023 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742430 -0.014844 -0.087719 2 6 0 1.426444 -0.876094 -0.853874 3 6 0 2.924252 -0.938941 -0.889117 4 6 0 3.574586 -0.215316 0.300658 5 6 0 2.899441 1.140101 0.547702 6 6 0 1.404046 0.961754 0.848896 7 6 0 -0.742231 0.016904 -0.086629 8 6 0 -1.427607 0.876859 -0.853059 9 6 0 -2.925450 0.939875 -0.886673 10 6 0 -3.576281 0.210634 0.299452 11 6 0 -2.896534 -1.142556 0.546091 12 6 0 -1.402914 -0.958185 0.852197 13 1 0 0.918807 -1.574655 -1.516405 14 1 0 3.257916 -1.995335 -0.911612 15 1 0 3.491166 -0.843773 1.208008 16 1 0 3.393076 1.667289 1.384008 17 1 0 0.890589 1.942800 0.797650 18 1 0 -0.920989 1.574349 -1.517560 19 1 0 -3.258523 1.996641 -0.903335 20 1 0 -3.498763 0.837480 1.208420 21 1 0 -3.390578 -1.673421 1.379797 22 1 0 -0.885891 -1.937604 0.807328 23 1 0 3.275289 -0.488188 -1.841601 24 1 0 4.655133 -0.077306 0.116659 25 1 0 3.024111 1.785457 -0.343297 26 1 0 1.265911 0.601318 1.889399 27 1 0 -1.269857 -0.592426 1.891511 28 1 0 -3.015637 -1.786634 -0.346604 29 1 0 -4.655628 0.068368 0.111481 30 1 0 -3.277236 0.494508 -1.841399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2830393 0.4703521 0.4545171 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6976226435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000001 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.153931159654E-01 A.U. after 9 cycles NFock= 8 Conv=0.83D-08 -V/T= 0.9996 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 -0.000018257 0.000008070 -0.000016450 2 6 0.000037261 0.000010432 0.000018167 3 6 -0.000039743 0.000012573 0.000001281 4 6 0.000047788 -0.000032086 -0.000037952 5 6 -0.000021031 0.000014626 0.000007872 6 6 0.000002297 -0.000007068 0.000005127 7 6 -0.000002982 -0.000022795 -0.000006679 8 6 -0.000002590 -0.000007807 -0.000008140 9 6 -0.000025480 0.000025167 0.000018144 10 6 0.000063114 -0.000039133 -0.000010384 11 6 -0.000020640 0.000004612 0.000008019 12 6 -0.000002566 0.000003918 -0.000018024 13 1 0.000005457 -0.000002799 -0.000003761 14 1 0.000000308 0.000003136 0.000002338 15 1 -0.000008645 0.000016829 0.000021300 16 1 0.000005385 -0.000012933 -0.000002632 17 1 -0.000009429 0.000011594 0.000008272 18 1 -0.000005629 0.000003834 -0.000001430 19 1 0.000006005 -0.000017724 -0.000000518 20 1 -0.000021387 0.000016475 -0.000000692 21 1 0.000005837 0.000002797 -0.000012374 22 1 -0.000002323 -0.000006518 -0.000001857 23 1 0.000010634 -0.000003407 0.000007773 24 1 -0.000016784 0.000001049 0.000005110 25 1 0.000010317 -0.000007184 -0.000005503 26 1 0.000001198 -0.000000901 0.000005325 27 1 0.000003120 0.000006259 0.000010320 28 1 0.000010017 -0.000003432 0.000006110 29 1 -0.000018692 0.000018863 -0.000001952 30 1 0.000007440 0.000003553 0.000003191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063114 RMS 0.000016035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037470 RMS 0.000006900 Search for a local minimum. Step number 41 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 DE= -2.82D-07 DEPred=-1.87D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 9.06D-03 DXMaxT set to 2.16D+00 ITU= 0 1 1 1 1 1 1 0 -1 1 1 0 -1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00086 0.00144 0.00384 0.00813 0.01634 Eigenvalues --- 0.01890 0.01916 0.02099 0.02132 0.02186 Eigenvalues --- 0.02401 0.03498 0.04019 0.04055 0.04291 Eigenvalues --- 0.04400 0.05218 0.05416 0.05591 0.05910 Eigenvalues --- 0.06019 0.06195 0.06256 0.06497 0.06657 Eigenvalues --- 0.06915 0.07087 0.08287 0.08366 0.08959 Eigenvalues --- 0.08987 0.08999 0.09095 0.10054 0.10059 Eigenvalues --- 0.10120 0.10136 0.10142 0.10278 0.12061 Eigenvalues --- 0.12201 0.12625 0.12635 0.14834 0.15997 Eigenvalues --- 0.16743 0.17514 0.18878 0.19297 0.19365 Eigenvalues --- 0.23194 0.24991 0.25239 0.32216 0.33644 Eigenvalues --- 0.35180 0.36324 0.36732 0.37018 0.37091 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37258 0.37756 Eigenvalues --- 0.38157 0.38562 0.41017 0.41891 0.42123 Eigenvalues --- 0.44896 0.44928 0.45200 0.45728 0.46409 Eigenvalues --- 0.46735 0.46879 0.53104 0.79687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-2.40569529D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.61885 -0.59265 -0.06054 0.03200 0.00234 Iteration 1 RMS(Cart)= 0.00227552 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53295 0.00004 -0.00004 0.00010 0.00006 2.53301 R2 2.84636 0.00000 0.00001 -0.00002 -0.00001 2.84635 R3 2.80624 0.00001 0.00004 -0.00003 0.00001 2.80625 R4 2.83372 -0.00001 -0.00001 0.00000 -0.00002 2.83371 R5 2.05679 0.00000 -0.00001 0.00002 0.00001 2.05680 R6 2.90436 -0.00002 -0.00011 -0.00004 -0.00015 2.90422 R7 2.09394 0.00000 0.00001 0.00002 0.00003 2.09397 R8 2.09890 0.00000 0.00006 0.00000 0.00006 2.09896 R9 2.89936 0.00000 0.00000 -0.00001 -0.00001 2.89935 R10 2.09171 0.00003 0.00006 0.00007 0.00013 2.09185 R11 2.08768 -0.00001 0.00005 -0.00005 -0.00001 2.08768 R12 2.90227 0.00000 0.00002 -0.00001 0.00001 2.90228 R13 2.08813 -0.00001 0.00004 -0.00004 0.00000 2.08813 R14 2.09232 0.00001 -0.00006 0.00004 -0.00002 2.09230 R15 2.09471 -0.00001 0.00000 0.00000 0.00000 2.09471 R16 2.09721 0.00000 -0.00006 0.00000 -0.00005 2.09715 R17 2.53299 0.00000 0.00002 -0.00006 -0.00003 2.53296 R18 2.84634 -0.00001 0.00002 -0.00003 -0.00001 2.84633 R19 2.83373 -0.00001 -0.00001 -0.00001 -0.00002 2.83371 R20 2.05687 0.00000 0.00000 0.00000 0.00000 2.05686 R21 2.90444 -0.00002 -0.00010 -0.00005 -0.00015 2.90429 R22 2.09408 0.00000 0.00001 0.00001 0.00002 2.09410 R23 2.09888 0.00000 0.00006 0.00000 0.00006 2.09893 R24 2.89936 -0.00001 0.00000 -0.00002 -0.00002 2.89935 R25 2.09169 0.00003 0.00006 0.00007 0.00014 2.09182 R26 2.08775 -0.00001 0.00004 -0.00006 -0.00002 2.08773 R27 2.90219 -0.00001 0.00003 -0.00001 0.00002 2.90221 R28 2.08809 -0.00001 0.00004 -0.00004 0.00000 2.08809 R29 2.09234 0.00001 -0.00006 0.00004 -0.00002 2.09232 R30 2.09460 0.00000 0.00000 0.00001 0.00000 2.09461 R31 2.09722 0.00000 -0.00005 0.00000 -0.00006 2.09716 A1 2.15063 0.00000 -0.00002 0.00000 -0.00003 2.15060 A2 2.12275 0.00002 -0.00005 0.00008 0.00003 2.12278 A3 2.00958 -0.00001 0.00007 -0.00007 0.00000 2.00958 A4 2.15327 -0.00001 0.00001 -0.00001 0.00000 2.15326 A5 2.12037 0.00001 -0.00006 0.00002 -0.00003 2.12033 A6 2.00938 0.00000 0.00004 -0.00001 0.00004 2.00942 A7 1.96571 0.00001 0.00009 0.00004 0.00014 1.96584 A8 1.91900 0.00000 0.00011 -0.00002 0.00009 1.91909 A9 1.89530 -0.00001 -0.00009 0.00001 -0.00009 1.89521 A10 1.91471 0.00000 0.00006 -0.00005 0.00001 1.91472 A11 1.91670 0.00000 0.00010 0.00001 0.00011 1.91682 A12 1.84869 0.00000 -0.00029 0.00000 -0.00028 1.84840 A13 1.93306 0.00001 0.00007 0.00004 0.00011 1.93317 A14 1.91279 0.00000 -0.00003 0.00000 -0.00002 1.91277 A15 1.92171 0.00001 0.00024 0.00001 0.00025 1.92195 A16 1.91392 0.00000 -0.00010 0.00000 -0.00011 1.91381 A17 1.92501 0.00000 0.00005 0.00001 0.00006 1.92508 A18 1.85581 -0.00001 -0.00024 -0.00006 -0.00030 1.85550 A19 1.93633 0.00000 -0.00010 -0.00001 -0.00011 1.93622 A20 1.92491 0.00000 0.00002 0.00001 0.00003 1.92495 A21 1.91325 0.00000 0.00013 -0.00002 0.00011 1.91336 A22 1.91979 0.00000 0.00002 0.00001 0.00003 1.91982 A23 1.91255 0.00000 0.00005 -0.00003 0.00002 1.91257 A24 1.85528 0.00000 -0.00012 0.00004 -0.00009 1.85520 A25 1.96171 0.00000 -0.00011 -0.00005 -0.00016 1.96156 A26 1.91944 0.00001 -0.00004 0.00004 0.00000 1.91944 A27 1.89416 0.00000 0.00009 0.00003 0.00012 1.89428 A28 1.91684 -0.00001 -0.00001 -0.00003 -0.00003 1.91681 A29 1.92067 0.00000 0.00006 0.00002 0.00008 1.92075 A30 1.84744 0.00000 0.00001 -0.00002 -0.00001 1.84743 A31 2.12292 0.00001 -0.00005 0.00004 -0.00001 2.12292 A32 2.00993 -0.00002 0.00005 -0.00008 -0.00003 2.00990 A33 2.15011 0.00000 0.00000 0.00004 0.00003 2.15014 A34 2.15378 -0.00001 -0.00002 -0.00003 -0.00005 2.15373 A35 2.12024 0.00000 -0.00003 0.00000 -0.00004 2.12020 A36 2.00899 0.00000 0.00005 0.00004 0.00009 2.00908 A37 1.96680 0.00000 0.00003 -0.00002 0.00001 1.96681 A38 1.91839 0.00000 0.00014 0.00001 0.00015 1.91854 A39 1.89525 -0.00001 -0.00008 0.00001 -0.00007 1.89517 A40 1.91431 0.00000 0.00007 -0.00002 0.00005 1.91436 A41 1.91665 0.00000 0.00010 0.00002 0.00012 1.91677 A42 1.84863 0.00000 -0.00028 0.00001 -0.00027 1.84836 A43 1.93362 0.00000 0.00004 -0.00002 0.00003 1.93365 A44 1.91282 0.00000 -0.00003 0.00000 -0.00003 1.91278 A45 1.92143 0.00001 0.00025 0.00004 0.00029 1.92172 A46 1.91393 0.00000 -0.00011 0.00000 -0.00011 1.91382 A47 1.92476 0.00000 0.00007 0.00003 0.00010 1.92486 A48 1.85570 -0.00001 -0.00023 -0.00005 -0.00028 1.85542 A49 1.93589 0.00000 -0.00008 -0.00001 -0.00008 1.93581 A50 1.92509 0.00000 0.00002 0.00001 0.00002 1.92512 A51 1.91324 0.00000 0.00013 -0.00002 0.00011 1.91335 A52 1.91998 0.00000 0.00001 0.00001 0.00002 1.92000 A53 1.91256 0.00000 0.00005 -0.00003 0.00001 1.91258 A54 1.85537 0.00000 -0.00013 0.00004 -0.00009 1.85528 A55 1.96068 0.00000 -0.00007 0.00002 -0.00005 1.96063 A56 1.92005 0.00000 -0.00007 0.00000 -0.00007 1.91999 A57 1.89417 0.00000 0.00009 0.00003 0.00012 1.89429 A58 1.91718 -0.00001 -0.00002 -0.00005 -0.00007 1.91711 A59 1.92072 0.00000 0.00006 0.00002 0.00008 1.92080 A60 1.84752 0.00000 0.00001 -0.00002 -0.00001 1.84751 D1 -0.02791 -0.00001 -0.00015 0.00002 -0.00013 -0.02804 D2 3.13444 0.00000 0.00000 0.00003 0.00002 3.13447 D3 3.13788 0.00000 -0.00002 0.00000 -0.00002 3.13786 D4 0.01705 0.00000 0.00013 0.00001 0.00014 0.01719 D5 0.28092 0.00001 0.00066 0.00022 0.00088 0.28180 D6 2.42232 0.00001 0.00055 0.00018 0.00073 2.42305 D7 -1.84745 0.00001 0.00059 0.00020 0.00079 -1.84665 D8 -2.88344 0.00001 0.00053 0.00024 0.00078 -2.88266 D9 -0.74204 0.00000 0.00042 0.00021 0.00063 -0.74141 D10 1.27138 0.00000 0.00047 0.00022 0.00069 1.27207 D11 -1.66932 0.00000 0.00170 0.00206 0.00377 -1.66555 D12 1.49446 0.00000 0.00183 0.00205 0.00389 1.49834 D13 1.49464 0.00000 0.00183 0.00204 0.00387 1.49851 D14 -1.62478 0.00001 0.00196 0.00203 0.00399 -1.62079 D15 0.28046 0.00000 -0.00042 -0.00025 -0.00068 0.27979 D16 2.42158 0.00000 -0.00021 -0.00030 -0.00051 2.42108 D17 -1.84629 -0.00001 -0.00054 -0.00031 -0.00085 -1.84714 D18 -2.88069 -0.00001 -0.00056 -0.00026 -0.00082 -2.88151 D19 -0.73957 0.00000 -0.00035 -0.00031 -0.00065 -0.74022 D20 1.27574 -0.00001 -0.00068 -0.00031 -0.00099 1.27475 D21 -0.77492 0.00001 0.00043 0.00023 0.00066 -0.77426 D22 1.33899 0.00001 0.00033 0.00025 0.00058 1.33957 D23 -2.90872 0.00000 0.00016 0.00018 0.00034 -2.90839 D24 -2.91845 0.00000 0.00019 0.00026 0.00045 -2.91800 D25 -0.80454 0.00000 0.00008 0.00028 0.00037 -0.80417 D26 1.23094 0.00000 -0.00009 0.00021 0.00013 1.23106 D27 1.33967 0.00001 0.00044 0.00027 0.00072 1.34039 D28 -2.82960 0.00001 0.00034 0.00030 0.00064 -2.82897 D29 -0.79413 0.00000 0.00017 0.00023 0.00040 -0.79374 D30 1.04074 0.00000 0.00004 0.00001 0.00005 1.04079 D31 -3.11086 0.00000 0.00001 0.00003 0.00004 -3.11082 D32 -1.07389 0.00000 -0.00005 0.00007 0.00002 -1.07387 D33 -1.07251 0.00000 0.00010 -0.00002 0.00008 -1.07243 D34 1.05908 0.00000 0.00007 0.00000 0.00007 1.05915 D35 3.09606 0.00000 0.00001 0.00004 0.00005 3.09610 D36 -3.11058 0.00001 0.00042 0.00006 0.00048 -3.11010 D37 -0.97899 0.00001 0.00039 0.00007 0.00046 -0.97852 D38 1.05799 0.00001 0.00033 0.00011 0.00045 1.05843 D39 -0.77676 0.00000 -0.00055 -0.00021 -0.00076 -0.77752 D40 -2.91962 -0.00001 -0.00042 -0.00022 -0.00064 -2.92026 D41 1.33647 0.00000 -0.00047 -0.00019 -0.00066 1.33582 D42 -2.91133 0.00000 -0.00052 -0.00023 -0.00075 -2.91208 D43 1.22899 -0.00001 -0.00039 -0.00023 -0.00062 1.22837 D44 -0.79810 0.00000 -0.00044 -0.00021 -0.00064 -0.79874 D45 1.33828 0.00000 -0.00041 -0.00027 -0.00068 1.33760 D46 -0.80459 -0.00001 -0.00028 -0.00027 -0.00055 -0.80514 D47 -2.83168 0.00000 -0.00033 -0.00024 -0.00057 -2.83225 D48 3.13769 0.00000 0.00000 0.00002 0.00002 3.13771 D49 0.01713 0.00000 0.00014 0.00001 0.00014 0.01727 D50 -0.02790 0.00000 -0.00013 0.00003 -0.00011 -0.02800 D51 3.13473 0.00000 0.00000 0.00001 0.00001 3.13474 D52 -2.87684 0.00000 0.00023 -0.00018 0.00005 -2.87679 D53 -0.73527 0.00000 0.00010 -0.00023 -0.00013 -0.73540 D54 1.27858 -0.00001 0.00014 -0.00024 -0.00011 1.27847 D55 0.28732 0.00000 0.00036 -0.00019 0.00017 0.28749 D56 2.42889 0.00000 0.00024 -0.00024 0.00000 2.42888 D57 -1.84045 0.00000 0.00027 -0.00025 0.00002 -1.84043 D58 0.27390 0.00000 -0.00013 0.00017 0.00004 0.27394 D59 2.41484 0.00001 0.00009 0.00013 0.00022 2.41505 D60 -1.85346 0.00000 -0.00022 0.00015 -0.00007 -1.85353 D61 -2.88750 0.00000 -0.00026 0.00018 -0.00008 -2.88758 D62 -0.74657 0.00001 -0.00004 0.00014 0.00010 -0.74646 D63 1.26832 0.00000 -0.00035 0.00016 -0.00018 1.26814 D64 -0.76854 0.00000 0.00013 -0.00019 -0.00007 -0.76860 D65 1.34578 0.00000 0.00000 -0.00021 -0.00021 1.34557 D66 -2.90221 0.00000 -0.00015 -0.00025 -0.00041 -2.90262 D67 -2.91176 -0.00001 -0.00013 -0.00017 -0.00030 -2.91206 D68 -0.79745 -0.00001 -0.00025 -0.00019 -0.00044 -0.79789 D69 1.23775 -0.00001 -0.00041 -0.00023 -0.00064 1.23711 D70 1.34668 0.00000 0.00011 -0.00018 -0.00007 1.34662 D71 -2.82219 0.00000 -0.00001 -0.00020 -0.00021 -2.82240 D72 -0.78699 -0.00001 -0.00017 -0.00024 -0.00041 -0.78740 D73 1.04050 0.00000 0.00008 0.00003 0.00011 1.04061 D74 -3.11102 0.00000 0.00005 0.00004 0.00010 -3.11093 D75 -1.07384 0.00000 -0.00001 0.00008 0.00007 -1.07377 D76 -1.07315 0.00000 0.00016 0.00004 0.00020 -1.07295 D77 1.05850 0.00000 0.00014 0.00006 0.00020 1.05870 D78 3.09569 0.00000 0.00007 0.00010 0.00017 3.09585 D79 -3.11095 0.00001 0.00047 0.00009 0.00056 -3.11039 D80 -0.97929 0.00001 0.00044 0.00011 0.00055 -0.97875 D81 1.05789 0.00001 0.00037 0.00014 0.00052 1.05841 D82 -0.78277 0.00000 -0.00029 0.00016 -0.00013 -0.78290 D83 -2.92596 0.00000 -0.00014 0.00018 0.00005 -2.92591 D84 1.32982 0.00001 -0.00017 0.00023 0.00006 1.32987 D85 -2.91741 0.00000 -0.00026 0.00015 -0.00012 -2.91752 D86 1.22259 0.00000 -0.00011 0.00017 0.00006 1.22265 D87 -0.80482 0.00000 -0.00015 0.00022 0.00006 -0.80475 D88 1.33197 0.00000 -0.00014 0.00011 -0.00003 1.33194 D89 -0.81122 0.00000 0.00001 0.00013 0.00014 -0.81107 D90 -2.83863 0.00001 -0.00003 0.00018 0.00015 -2.83847 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.008857 0.001800 NO RMS Displacement 0.002276 0.001200 NO Predicted change in Energy=-9.852512D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796566 0.184809 0.005735 2 6 0 -0.574355 0.249289 0.552312 3 6 0 0.236220 1.509353 0.614008 4 6 0 -0.606984 2.768221 0.356802 5 6 0 -1.551267 2.556459 -0.833775 6 6 0 -2.504624 1.380341 -0.575699 7 6 0 -2.563687 -1.085936 -0.038645 8 6 0 -2.544480 -1.881421 -1.117286 9 6 0 -3.299425 -3.174208 -1.203076 10 6 0 -4.377642 -3.304378 -0.115640 11 6 0 -3.834996 -2.851823 1.246236 12 6 0 -3.375099 -1.387449 1.193983 13 1 0 -0.091401 -0.631944 0.970437 14 1 0 0.736214 1.589506 1.599617 15 1 0 -1.197031 3.011000 1.261378 16 1 0 -2.130787 3.476266 -1.031570 17 1 0 -3.015422 1.096773 -1.517711 18 1 0 -1.952388 -1.633066 -1.996181 19 1 0 -3.764639 -3.274150 -2.203865 20 1 0 -5.256730 -2.689739 -0.389045 21 1 0 -4.606171 -2.978258 2.027431 22 1 0 -2.788794 -1.144573 2.102745 23 1 0 1.052123 1.442585 -0.136689 24 1 0 0.051765 3.636013 0.173870 25 1 0 -0.958631 2.360014 -1.748147 26 1 0 -3.308759 1.688876 0.124123 27 1 0 -4.255012 -0.711395 1.211204 28 1 0 -2.985175 -3.497386 1.541124 29 1 0 -4.734801 -4.348243 -0.057974 30 1 0 -2.576080 -4.012842 -1.118577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340413 0.000000 3 C 2.501326 1.499533 0.000000 4 C 2.865724 2.526718 1.536846 0.000000 5 C 2.527781 2.863325 2.527374 1.534272 0.000000 6 C 1.506223 2.505519 2.990697 2.529190 1.535821 7 C 1.485003 2.467691 3.873107 4.340459 3.863194 8 C 2.467763 3.347966 4.714554 5.248428 4.556493 9 C 3.873345 4.714630 6.143153 6.707826 6.002748 10 C 4.341786 5.247829 6.707616 7.163625 6.546260 11 C 3.862017 4.553044 5.999531 6.541869 6.228273 12 C 2.525014 3.306785 4.665775 5.062897 4.795058 13 H 2.122575 1.088414 2.195343 3.493350 3.943642 14 H 3.305845 2.147235 1.108081 2.176726 3.476919 15 H 3.150149 2.918483 2.174451 1.106958 2.172961 16 H 3.467188 3.917211 3.489899 2.179651 1.104993 17 H 2.153643 3.310897 3.909939 3.479671 2.177659 18 H 2.708619 3.455004 4.634424 5.168942 4.366258 19 H 4.551927 5.494457 6.843185 7.282723 6.385309 20 H 4.515707 5.607912 6.986486 7.208728 6.438232 21 H 4.688936 5.371087 6.751679 7.197675 6.939167 22 H 2.673803 3.041453 4.290731 4.808178 4.883878 23 H 3.117261 2.131691 1.110721 2.180247 2.916211 24 H 3.918598 3.464843 2.179547 1.104752 2.179564 25 H 2.917148 3.145622 2.780480 2.172808 1.107196 26 H 2.136109 3.119732 3.583168 2.918684 2.181524 27 H 2.881023 3.860608 5.045744 5.113301 4.708614 28 H 4.162784 4.563702 6.025310 6.805604 6.659225 29 H 5.402392 6.230495 7.711941 8.237413 7.642753 30 H 4.414974 4.996453 6.434712 7.213660 6.654853 6 7 8 9 10 6 C 0.000000 7 C 2.524765 0.000000 8 C 3.306660 1.340385 0.000000 9 C 4.665751 2.501618 1.499534 0.000000 10 C 5.066206 2.866679 2.527565 1.536884 0.000000 11 C 4.795889 2.526956 2.862402 2.527825 1.534268 12 C 3.398553 1.506211 2.505174 2.990673 2.528798 13 H 3.501924 2.708607 3.455051 4.634510 5.166558 14 H 3.908807 4.553156 5.494711 6.843569 7.283113 15 H 2.782750 4.510287 5.604412 6.982148 7.203920 16 H 2.177262 4.689028 5.374318 6.754549 7.201695 17 H 1.108474 2.675055 3.041672 4.291962 4.815764 18 H 3.376886 2.122495 1.088444 2.195141 3.494506 19 H 5.089485 3.304353 2.146890 1.108147 2.176550 20 H 4.916755 3.153958 2.922330 2.174489 1.106945 21 H 5.494559 3.467174 3.916997 3.490295 2.179755 22 H 3.691884 2.153988 3.312285 3.912623 3.480004 23 H 3.584278 4.413287 4.994611 6.433345 7.212243 24 H 3.490706 5.402087 6.232948 7.713985 8.238476 25 H 2.173588 4.168113 4.571944 6.033576 6.814694 26 H 1.109765 2.877708 3.856454 5.040946 5.112003 27 H 3.260712 2.136114 3.117169 3.578735 2.915324 28 H 5.338922 2.913488 3.142085 2.780977 2.172806 29 H 6.169150 3.918770 3.464803 2.179431 1.104782 30 H 5.420908 3.119806 2.131656 1.110709 2.180236 11 12 13 14 15 11 C 0.000000 12 C 1.535782 0.000000 13 H 4.361012 3.376897 0.000000 14 H 6.383278 5.092121 2.452683 0.000000 15 H 6.428980 4.908653 3.818128 2.423321 0.000000 16 H 6.938115 5.491550 5.004450 4.324661 2.519123 17 H 4.889021 3.695134 4.210611 4.902580 3.833294 18 H 3.942442 3.501654 3.642298 5.526600 5.722726 19 H 3.476565 3.905989 5.527217 7.640635 7.622574 20 H 2.172958 2.782529 5.723926 7.627718 7.190513 21 H 1.104971 2.177348 5.196688 7.041915 6.933994 22 H 2.177808 1.108419 2.969989 4.489321 4.528840 23 H 6.651192 5.420339 2.614775 1.770915 3.077858 24 H 7.638645 6.165971 4.344016 2.586390 1.769974 25 H 6.663561 5.342184 4.134562 3.830627 3.088342 26 H 4.706805 3.257726 4.056334 4.306827 2.738751 27 H 2.181530 1.109771 4.171323 5.509750 4.817675 28 H 1.107206 2.173564 4.112222 6.303065 6.755353 29 H 2.179424 3.490342 6.035699 8.242359 8.271334 30 H 2.919791 3.588740 4.687012 7.053097 7.543230 16 17 18 19 20 16 H 0.000000 17 H 2.584743 0.000000 18 H 5.202650 2.968332 0.000000 19 H 7.043569 4.487439 2.453680 0.000000 20 H 6.942908 4.542579 3.823365 2.421042 0.000000 21 H 7.559490 5.630666 5.004154 4.324302 2.519092 22 H 5.622193 4.264118 4.211816 4.902475 3.832397 23 H 3.881698 4.309493 4.684487 7.051383 7.545953 24 H 2.498427 4.326294 6.040607 8.244326 8.277205 25 H 1.770155 2.424720 4.122349 6.310718 6.769108 26 H 2.432696 1.769817 4.167820 5.500816 4.819771 27 H 5.203736 3.500434 4.054488 4.297775 2.734608 28 H 7.482015 5.519392 4.129753 3.831754 3.088334 29 H 8.303717 5.893666 4.344037 2.588385 1.769931 30 H 7.502839 5.143977 2.611994 1.770928 3.077126 21 22 23 24 25 21 H 0.000000 22 H 2.582815 0.000000 23 H 7.499570 5.144034 0.000000 24 H 8.299436 5.885859 2.430697 0.000000 25 H 7.487101 5.519148 2.735252 2.518575 0.000000 26 H 5.204613 3.494817 4.375611 3.884191 3.078786 27 H 2.434791 1.769826 5.884057 6.206798 5.390495 28 H 1.770202 2.426873 6.596828 7.872596 7.016788 29 H 2.498463 4.326564 8.187086 9.311998 7.881425 30 H 3.884456 4.318464 6.624926 8.190297 6.604982 26 27 28 29 30 26 H 0.000000 27 H 2.799721 0.000000 28 H 5.386085 3.079460 0.000000 29 H 6.205929 3.881710 2.518385 0.000000 30 H 5.881386 4.375642 2.739903 2.428466 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742412 -0.014949 -0.087725 2 6 0 1.426586 -0.874716 -0.855458 3 6 0 2.924394 -0.937420 -0.890618 4 6 0 3.574709 -0.215315 0.299991 5 6 0 2.899066 1.139407 0.549439 6 6 0 1.403888 0.959752 0.850952 7 6 0 -0.742252 0.016768 -0.086760 8 6 0 -1.427596 0.875291 -0.854793 9 6 0 -2.925430 0.938181 -0.888524 10 6 0 -3.576208 0.211195 0.298907 11 6 0 -2.896505 -1.141543 0.548073 12 6 0 -1.402910 -0.956505 0.853953 13 1 0 0.919038 -1.571923 -1.519493 14 1 0 3.258223 -1.993747 -0.914567 15 1 0 3.491803 -0.845217 1.206471 16 1 0 3.392777 1.665523 1.386375 17 1 0 0.890017 1.940703 0.802113 18 1 0 -0.920926 1.571462 -1.520632 19 1 0 -3.258700 1.994859 -0.907368 20 1 0 -3.498506 0.839731 1.206779 21 1 0 -3.390600 -1.670892 1.382711 22 1 0 -0.885877 -1.936000 0.810864 23 1 0 3.275414 -0.485592 -1.842636 24 1 0 4.655211 -0.076650 0.116244 25 1 0 3.023048 1.786314 -0.340518 26 1 0 1.266317 0.596946 1.890675 27 1 0 -1.269871 -0.588883 1.892580 28 1 0 -3.015513 -1.787351 -0.343372 29 1 0 -4.655650 0.068763 0.111662 30 1 0 -3.277125 0.491075 -1.842505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2830888 0.4702191 0.4546582 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6985515575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000005 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.153932522822E-01 A.U. after 9 cycles NFock= 8 Conv=0.76D-08 -V/T= 0.9996 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 0.000013680 0.000006963 0.000021685 2 6 -0.000004892 0.000004075 -0.000005710 3 6 0.000017392 -0.000007614 -0.000003402 4 6 -0.000001491 0.000014612 -0.000005629 5 6 -0.000029074 0.000020860 0.000009950 6 6 0.000015140 -0.000012275 -0.000022940 7 6 -0.000009460 0.000006331 -0.000001772 8 6 0.000003955 -0.000015786 -0.000017704 9 6 0.000006681 -0.000013180 -0.000019963 10 6 -0.000006019 -0.000015645 0.000007319 11 6 -0.000027777 0.000009265 0.000014106 12 6 0.000019633 -0.000011055 0.000000729 13 1 0.000002741 0.000003944 -0.000000415 14 1 -0.000014466 -0.000003099 0.000007227 15 1 0.000000829 0.000003848 0.000005223 16 1 0.000003780 -0.000012200 0.000002171 17 1 -0.000011719 0.000009029 0.000006434 18 1 -0.000010127 0.000001013 -0.000007008 19 1 0.000002721 -0.000000219 0.000001856 20 1 -0.000001033 0.000008943 0.000001341 21 1 0.000002382 0.000005841 -0.000013638 22 1 -0.000001165 -0.000002083 0.000001914 23 1 -0.000004324 0.000004823 0.000001974 24 1 -0.000001105 -0.000014452 -0.000008423 25 1 0.000018091 -0.000011774 -0.000003048 26 1 0.000000045 0.000002369 0.000014024 27 1 -0.000005151 0.000007624 0.000004089 28 1 0.000014129 -0.000006947 -0.000002141 29 1 0.000006764 0.000009935 -0.000005148 30 1 -0.000000159 0.000006854 0.000016900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029074 RMS 0.000010551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028710 RMS 0.000005219 Search for a local minimum. Step number 42 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 DE= -1.36D-07 DEPred=-9.85D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 8.79D-03 DXMaxT set to 2.16D+00 ITU= 0 0 1 1 1 1 1 1 0 -1 1 1 0 -1 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00072 0.00134 0.00365 0.00791 0.01198 Eigenvalues --- 0.01889 0.01907 0.02099 0.02133 0.02184 Eigenvalues --- 0.02402 0.03504 0.04031 0.04055 0.04399 Eigenvalues --- 0.04635 0.05413 0.05535 0.05590 0.05914 Eigenvalues --- 0.06195 0.06203 0.06425 0.06497 0.06910 Eigenvalues --- 0.07015 0.07090 0.08299 0.08367 0.08961 Eigenvalues --- 0.08987 0.09089 0.09220 0.10056 0.10071 Eigenvalues --- 0.10121 0.10138 0.10159 0.10287 0.11910 Eigenvalues --- 0.12201 0.12635 0.12682 0.14906 0.16009 Eigenvalues --- 0.16490 0.17483 0.18877 0.19196 0.19333 Eigenvalues --- 0.23194 0.24992 0.25034 0.32177 0.33655 Eigenvalues --- 0.35642 0.36088 0.36431 0.36879 0.37131 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37251 0.37920 Eigenvalues --- 0.38056 0.38593 0.41022 0.41871 0.42242 Eigenvalues --- 0.44915 0.44993 0.45200 0.45761 0.46492 Eigenvalues --- 0.46730 0.47716 0.52617 0.79316 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-1.28924975D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.58843 -0.60164 -0.04524 0.07567 -0.01722 Iteration 1 RMS(Cart)= 0.00196926 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53301 0.00000 0.00001 -0.00006 -0.00005 2.53296 R2 2.84635 0.00000 -0.00001 -0.00001 -0.00002 2.84633 R3 2.80625 0.00001 0.00002 0.00000 0.00002 2.80627 R4 2.83371 0.00000 -0.00002 0.00000 -0.00001 2.83369 R5 2.05680 0.00000 0.00001 -0.00001 0.00000 2.05680 R6 2.90422 0.00000 -0.00008 0.00001 -0.00007 2.90415 R7 2.09397 0.00000 0.00001 0.00002 0.00002 2.09399 R8 2.09896 0.00000 0.00002 0.00000 0.00002 2.09898 R9 2.89935 -0.00001 -0.00001 0.00000 -0.00002 2.89934 R10 2.09185 0.00000 0.00008 0.00001 0.00009 2.09194 R11 2.08768 -0.00001 -0.00003 0.00000 -0.00003 2.08765 R12 2.90228 -0.00001 -0.00001 0.00000 -0.00001 2.90227 R13 2.08813 -0.00001 -0.00002 -0.00002 -0.00004 2.08810 R14 2.09230 0.00001 0.00002 0.00001 0.00003 2.09233 R15 2.09471 0.00000 -0.00001 0.00000 -0.00001 2.09470 R16 2.09715 0.00001 -0.00001 0.00001 0.00000 2.09715 R17 2.53296 0.00003 -0.00004 0.00009 0.00005 2.53301 R18 2.84633 0.00000 -0.00001 0.00001 -0.00001 2.84632 R19 2.83371 0.00000 -0.00002 0.00001 -0.00001 2.83370 R20 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R21 2.90429 0.00001 -0.00008 0.00001 -0.00007 2.90422 R22 2.09410 0.00000 0.00000 0.00001 0.00001 2.09410 R23 2.09893 0.00000 0.00002 0.00000 0.00002 2.09896 R24 2.89935 0.00000 -0.00002 0.00001 -0.00001 2.89934 R25 2.09182 0.00001 0.00008 0.00001 0.00009 2.09192 R26 2.08773 -0.00001 -0.00003 -0.00001 -0.00004 2.08769 R27 2.90221 -0.00001 0.00000 0.00001 0.00001 2.90221 R28 2.08809 -0.00001 -0.00002 -0.00002 -0.00004 2.08806 R29 2.09232 0.00001 0.00002 0.00001 0.00003 2.09235 R30 2.09461 0.00000 0.00000 0.00001 0.00000 2.09461 R31 2.09716 0.00001 -0.00002 0.00001 0.00000 2.09716 A1 2.15060 0.00000 -0.00001 -0.00002 -0.00004 2.15056 A2 2.12278 0.00001 0.00003 0.00002 0.00005 2.12283 A3 2.00958 -0.00001 -0.00002 0.00000 -0.00001 2.00956 A4 2.15326 0.00000 0.00000 0.00003 0.00002 2.15329 A5 2.12033 0.00000 0.00001 -0.00003 -0.00002 2.12031 A6 2.00942 0.00000 -0.00001 0.00000 0.00000 2.00941 A7 1.96584 0.00000 0.00006 0.00007 0.00013 1.96597 A8 1.91909 0.00000 0.00006 -0.00006 0.00000 1.91908 A9 1.89521 0.00000 -0.00006 0.00000 -0.00006 1.89515 A10 1.91472 0.00000 0.00001 -0.00002 -0.00002 1.91470 A11 1.91682 0.00000 0.00005 -0.00003 0.00002 1.91684 A12 1.84840 0.00001 -0.00013 0.00004 -0.00008 1.84832 A13 1.93317 0.00000 0.00005 0.00002 0.00008 1.93324 A14 1.91277 0.00000 -0.00001 0.00001 -0.00001 1.91276 A15 1.92195 0.00000 0.00011 -0.00002 0.00010 1.92205 A16 1.91381 0.00000 -0.00006 0.00000 -0.00006 1.91375 A17 1.92508 0.00000 0.00003 -0.00001 0.00002 1.92510 A18 1.85550 0.00000 -0.00014 -0.00001 -0.00014 1.85536 A19 1.93622 0.00000 -0.00004 -0.00004 -0.00007 1.93615 A20 1.92495 0.00000 0.00001 0.00002 0.00003 1.92498 A21 1.91336 0.00000 0.00004 -0.00003 0.00000 1.91336 A22 1.91982 0.00000 0.00001 0.00002 0.00003 1.91985 A23 1.91257 0.00000 0.00000 -0.00002 -0.00002 1.91256 A24 1.85520 0.00000 -0.00002 0.00004 0.00002 1.85522 A25 1.96156 0.00000 -0.00007 -0.00003 -0.00010 1.96146 A26 1.91944 0.00000 0.00002 0.00005 0.00007 1.91951 A27 1.89428 0.00000 0.00004 0.00000 0.00004 1.89432 A28 1.91681 0.00000 -0.00002 0.00002 0.00000 1.91681 A29 1.92075 0.00000 0.00004 -0.00002 0.00002 1.92077 A30 1.84743 0.00000 -0.00001 -0.00002 -0.00002 1.84741 A31 2.12292 0.00002 0.00001 0.00003 0.00005 2.12296 A32 2.00990 -0.00002 -0.00003 -0.00003 -0.00007 2.00983 A33 2.15014 0.00000 0.00002 0.00000 0.00002 2.15016 A34 2.15373 0.00000 -0.00003 -0.00002 -0.00005 2.15368 A35 2.12020 0.00001 0.00001 0.00001 0.00002 2.12022 A36 2.00908 0.00000 0.00002 0.00001 0.00003 2.00911 A37 1.96681 0.00000 -0.00001 -0.00001 -0.00002 1.96679 A38 1.91854 0.00000 0.00009 -0.00001 0.00008 1.91862 A39 1.89517 0.00000 -0.00006 0.00001 -0.00005 1.89512 A40 1.91436 0.00000 0.00003 0.00000 0.00003 1.91440 A41 1.91677 0.00000 0.00006 -0.00003 0.00003 1.91680 A42 1.84836 0.00001 -0.00012 0.00005 -0.00008 1.84828 A43 1.93365 0.00000 0.00001 0.00000 0.00001 1.93366 A44 1.91278 0.00000 -0.00002 0.00000 -0.00001 1.91277 A45 1.92172 0.00000 0.00014 -0.00001 0.00013 1.92185 A46 1.91382 0.00000 -0.00006 0.00000 -0.00006 1.91376 A47 1.92486 0.00000 0.00005 0.00001 0.00006 1.92492 A48 1.85542 0.00000 -0.00013 -0.00001 -0.00013 1.85529 A49 1.93581 0.00000 -0.00002 0.00001 -0.00001 1.93579 A50 1.92512 0.00000 0.00000 0.00001 0.00001 1.92513 A51 1.91335 0.00000 0.00004 -0.00003 0.00000 1.91335 A52 1.92000 0.00000 0.00001 0.00000 0.00001 1.92001 A53 1.91258 0.00000 -0.00001 -0.00002 -0.00003 1.91255 A54 1.85528 0.00001 -0.00002 0.00003 0.00001 1.85529 A55 1.96063 0.00000 -0.00001 0.00002 0.00002 1.96065 A56 1.91999 0.00000 -0.00001 0.00001 0.00000 1.91998 A57 1.89429 0.00000 0.00004 0.00000 0.00004 1.89434 A58 1.91711 0.00000 -0.00004 0.00000 -0.00004 1.91707 A59 1.92080 0.00000 0.00004 -0.00002 0.00001 1.92081 A60 1.84751 0.00000 -0.00001 -0.00002 -0.00003 1.84747 D1 -0.02804 0.00000 -0.00018 0.00004 -0.00014 -0.02818 D2 3.13447 0.00000 -0.00011 0.00002 -0.00009 3.13438 D3 3.13786 0.00000 -0.00006 -0.00001 -0.00007 3.13779 D4 0.01719 0.00000 0.00001 -0.00003 -0.00002 0.01716 D5 0.28180 0.00000 0.00045 0.00030 0.00075 0.28255 D6 2.42305 0.00000 0.00040 0.00034 0.00073 2.42378 D7 -1.84665 0.00000 0.00042 0.00034 0.00076 -1.84589 D8 -2.88266 0.00000 0.00034 0.00034 0.00068 -2.88198 D9 -0.74141 0.00000 0.00028 0.00038 0.00067 -0.74074 D10 1.27207 0.00000 0.00031 0.00039 0.00070 1.27277 D11 -1.66555 0.00000 0.00184 0.00135 0.00319 -1.66236 D12 1.49834 0.00000 0.00195 0.00132 0.00327 1.50161 D13 1.49851 0.00000 0.00195 0.00131 0.00325 1.50176 D14 -1.62079 0.00000 0.00207 0.00127 0.00334 -1.61745 D15 0.27979 0.00000 -0.00020 -0.00036 -0.00057 0.27922 D16 2.42108 0.00000 -0.00011 -0.00039 -0.00050 2.42058 D17 -1.84714 0.00000 -0.00027 -0.00037 -0.00063 -1.84777 D18 -2.88151 0.00000 -0.00027 -0.00034 -0.00061 -2.88212 D19 -0.74022 0.00000 -0.00018 -0.00037 -0.00054 -0.74076 D20 1.27475 0.00000 -0.00033 -0.00034 -0.00068 1.27407 D21 -0.77426 0.00000 0.00028 0.00034 0.00061 -0.77365 D22 1.33957 0.00000 0.00023 0.00036 0.00059 1.34016 D23 -2.90839 0.00000 0.00012 0.00034 0.00046 -2.90792 D24 -2.91800 0.00001 0.00016 0.00038 0.00054 -2.91746 D25 -0.80417 0.00001 0.00011 0.00040 0.00051 -0.80366 D26 1.23106 0.00001 0.00000 0.00038 0.00039 1.23145 D27 1.34039 0.00000 0.00028 0.00036 0.00064 1.34102 D28 -2.82897 0.00000 0.00023 0.00038 0.00061 -2.82836 D29 -0.79374 0.00000 0.00012 0.00036 0.00049 -0.79325 D30 1.04079 0.00000 -0.00001 -0.00003 -0.00005 1.04074 D31 -3.11082 0.00000 -0.00002 -0.00001 -0.00003 -3.11085 D32 -1.07387 0.00000 -0.00001 0.00003 0.00002 -1.07385 D33 -1.07243 0.00000 0.00001 -0.00006 -0.00005 -1.07248 D34 1.05915 0.00000 0.00000 -0.00004 -0.00003 1.05911 D35 3.09610 0.00000 0.00001 0.00001 0.00002 3.09612 D36 -3.11010 -0.00001 0.00019 -0.00004 0.00014 -3.10995 D37 -0.97852 0.00000 0.00018 -0.00002 0.00016 -0.97836 D38 1.05843 0.00000 0.00019 0.00002 0.00021 1.05865 D39 -0.77752 0.00000 -0.00032 -0.00029 -0.00061 -0.77813 D40 -2.92026 -0.00001 -0.00029 -0.00034 -0.00064 -2.92089 D41 1.33582 0.00000 -0.00029 -0.00032 -0.00062 1.33520 D42 -2.91208 0.00000 -0.00031 -0.00031 -0.00063 -2.91271 D43 1.22837 -0.00001 -0.00028 -0.00037 -0.00065 1.22772 D44 -0.79874 0.00000 -0.00028 -0.00035 -0.00063 -0.79937 D45 1.33760 -0.00001 -0.00030 -0.00036 -0.00067 1.33693 D46 -0.80514 -0.00001 -0.00027 -0.00042 -0.00069 -0.80583 D47 -2.83225 -0.00001 -0.00027 -0.00040 -0.00067 -2.83292 D48 3.13771 0.00000 -0.00004 0.00001 -0.00003 3.13768 D49 0.01727 0.00000 0.00001 -0.00004 -0.00003 0.01725 D50 -0.02800 0.00000 -0.00017 0.00005 -0.00012 -0.02813 D51 3.13474 0.00000 -0.00012 0.00000 -0.00012 3.13462 D52 -2.87679 0.00000 -0.00005 -0.00009 -0.00014 -2.87694 D53 -0.73540 0.00000 -0.00012 -0.00006 -0.00018 -0.73558 D54 1.27847 0.00000 -0.00012 -0.00008 -0.00020 1.27827 D55 0.28749 -0.00001 0.00007 -0.00013 -0.00006 0.28743 D56 2.42888 0.00000 0.00000 -0.00010 -0.00010 2.42878 D57 -1.84043 0.00000 0.00000 -0.00012 -0.00011 -1.84055 D58 0.27394 0.00000 0.00018 0.00006 0.00025 0.27419 D59 2.41505 0.00000 0.00028 0.00005 0.00033 2.41539 D60 -1.85353 0.00001 0.00015 0.00011 0.00026 -1.85328 D61 -2.88758 0.00000 0.00013 0.00011 0.00024 -2.88734 D62 -0.74646 0.00000 0.00023 0.00010 0.00033 -0.74614 D63 1.26814 0.00001 0.00010 0.00015 0.00025 1.26839 D64 -0.76860 0.00000 -0.00011 -0.00009 -0.00020 -0.76881 D65 1.34557 0.00000 -0.00019 -0.00009 -0.00028 1.34528 D66 -2.90262 0.00000 -0.00028 -0.00010 -0.00038 -2.90299 D67 -2.91206 0.00000 -0.00025 -0.00007 -0.00032 -2.91237 D68 -0.79789 0.00000 -0.00033 -0.00007 -0.00039 -0.79828 D69 1.23711 0.00000 -0.00041 -0.00008 -0.00049 1.23663 D70 1.34662 0.00000 -0.00015 -0.00011 -0.00026 1.34636 D71 -2.82240 -0.00001 -0.00023 -0.00011 -0.00034 -2.82274 D72 -0.78740 0.00000 -0.00031 -0.00012 -0.00043 -0.78783 D73 1.04061 0.00000 0.00002 0.00001 0.00003 1.04064 D74 -3.11093 0.00000 0.00002 0.00003 0.00004 -3.11088 D75 -1.07377 0.00000 0.00002 0.00005 0.00007 -1.07371 D76 -1.07295 0.00000 0.00007 0.00001 0.00008 -1.07287 D77 1.05870 0.00000 0.00007 0.00002 0.00009 1.05879 D78 3.09585 0.00000 0.00007 0.00005 0.00012 3.09597 D79 -3.11039 0.00000 0.00023 0.00001 0.00024 -3.11015 D80 -0.97875 0.00000 0.00023 0.00003 0.00026 -0.97849 D81 1.05841 0.00000 0.00023 0.00005 0.00028 1.05869 D82 -0.78290 0.00001 0.00002 0.00010 0.00012 -0.78278 D83 -2.92591 0.00000 0.00007 0.00006 0.00014 -2.92578 D84 1.32987 0.00000 0.00009 0.00010 0.00019 1.33006 D85 -2.91752 0.00001 0.00003 0.00007 0.00010 -2.91742 D86 1.22265 0.00000 0.00008 0.00004 0.00012 1.22277 D87 -0.80475 0.00000 0.00010 0.00008 0.00018 -0.80458 D88 1.33194 0.00000 0.00005 0.00005 0.00010 1.33204 D89 -0.81107 0.00000 0.00010 0.00001 0.00011 -0.81096 D90 -2.83847 0.00000 0.00012 0.00005 0.00017 -2.83830 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007842 0.001800 NO RMS Displacement 0.001969 0.001200 NO Predicted change in Energy=-5.111560D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796438 0.184728 0.005842 2 6 0 -0.573471 0.248924 0.550694 3 6 0 0.237024 1.509034 0.612315 4 6 0 -0.606380 2.768038 0.356659 5 6 0 -1.552460 2.556800 -0.832573 6 6 0 -2.505537 1.380711 -0.573368 7 6 0 -2.563459 -1.086084 -0.038631 8 6 0 -2.542870 -1.882385 -1.116678 9 6 0 -3.297672 -3.175258 -1.202385 10 6 0 -4.377415 -3.304429 -0.116399 11 6 0 -3.836642 -2.850902 1.245894 12 6 0 -3.376506 -1.386617 1.193156 13 1 0 -0.089783 -0.632614 0.967320 14 1 0 0.738021 1.588651 1.597471 15 1 0 -1.195120 3.010652 1.262189 16 1 0 -2.132145 3.476723 -1.029231 17 1 0 -3.018299 1.097891 -1.514532 18 1 0 -1.949693 -1.634675 -1.995026 19 1 0 -3.761406 -3.276229 -2.203761 20 1 0 -5.256028 -2.689779 -0.391506 21 1 0 -4.608907 -2.976659 2.026094 22 1 0 -2.791339 -1.143184 2.102506 23 1 0 1.052238 1.442682 -0.139184 24 1 0 0.052113 3.635877 0.173126 25 1 0 -0.961210 2.360509 -1.747894 26 1 0 -3.308208 1.688926 0.128273 27 1 0 -4.256348 -0.710436 1.208813 28 1 0 -2.987276 -3.496321 1.542462 29 1 0 -4.735015 -4.348105 -0.058447 30 1 0 -2.574390 -4.013777 -1.116072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340386 0.000000 3 C 2.501313 1.499525 0.000000 4 C 2.865799 2.526790 1.536809 0.000000 5 C 2.527685 2.863239 2.527404 1.534263 0.000000 6 C 1.506214 2.505461 2.990644 2.529116 1.535815 7 C 1.485013 2.467712 3.873122 4.340584 3.863039 8 C 2.467826 3.346810 4.713698 5.248538 4.557192 9 C 3.873373 4.713765 6.142459 6.707939 6.003251 10 C 4.341728 5.247982 6.707719 7.163752 6.545783 11 C 3.862022 4.554175 6.000435 6.542004 6.227420 12 C 2.524966 3.308286 4.666880 5.063051 4.793877 13 H 2.122537 1.088413 2.195333 3.493453 3.943527 14 H 3.305718 2.147236 1.108093 2.176690 3.476885 15 H 3.150530 2.918871 2.174449 1.107005 2.172948 16 H 3.467175 3.917181 3.489905 2.179652 1.104973 17 H 2.153682 3.311055 3.910197 3.479670 2.177652 18 H 2.708724 3.452915 4.632803 5.169023 4.367786 19 H 4.552105 5.493328 6.842256 7.283070 6.386221 20 H 4.515466 5.608034 6.986508 7.208796 6.437200 21 H 4.688899 5.372703 6.753019 7.197832 6.937797 22 H 2.673794 3.043849 4.292541 4.808293 4.882559 23 H 3.117441 2.131647 1.110733 2.180239 2.916591 24 H 3.918617 3.464876 2.179574 1.104737 2.179563 25 H 2.916714 3.145257 2.780533 2.172816 1.107212 26 H 2.136129 3.119428 3.582643 2.918308 2.181532 27 H 2.880906 3.862263 5.047004 5.113533 4.706708 28 H 4.162862 4.564748 6.026181 6.805659 6.658811 29 H 5.402401 6.230744 7.712144 8.237562 7.642358 30 H 4.414900 4.995238 6.433724 7.213530 6.655614 6 7 8 9 10 6 C 0.000000 7 C 2.524753 0.000000 8 C 3.308229 1.340412 0.000000 9 C 4.666904 2.501608 1.499530 0.000000 10 C 5.065894 2.866625 2.527513 1.536846 0.000000 11 C 4.794591 2.526971 2.862450 2.527799 1.534264 12 C 3.396660 1.506208 2.505208 2.990664 2.528786 13 H 3.501866 2.708625 3.452914 4.632841 5.166898 14 H 3.908510 4.553110 5.493537 6.842576 7.283356 15 H 2.782655 4.510846 5.605109 6.982859 7.204703 16 H 2.177269 4.688980 5.375536 6.755538 7.201286 17 H 1.108468 2.674867 3.044071 4.293633 4.814809 18 H 3.379737 2.122532 1.088446 2.195159 3.494446 19 H 5.091412 3.304482 2.146947 1.108151 2.176543 20 H 4.916010 3.153773 2.922154 2.174482 1.106995 21 H 5.492544 3.467163 3.917009 3.490252 2.179748 22 H 3.689448 2.153986 3.312295 3.912544 3.479965 23 H 3.584707 4.413393 4.993633 6.432533 7.212261 24 H 3.490646 5.402128 6.232877 7.713926 8.238471 25 H 2.173583 4.167468 4.571896 6.033353 6.813498 26 H 1.109765 2.878053 3.858744 5.042920 5.112402 27 H 3.257976 2.136142 3.117272 3.578867 2.915415 28 H 5.338001 2.913540 3.142183 2.780938 2.172816 29 H 6.168877 3.918778 3.464841 2.179477 1.104760 30 H 5.422155 3.119677 2.131625 1.110721 2.180234 11 12 13 14 15 11 C 0.000000 12 C 1.535786 0.000000 13 H 4.363183 3.379656 0.000000 14 H 6.384417 5.093626 2.452829 0.000000 15 H 6.429286 4.909091 3.818652 2.423125 0.000000 16 H 6.936883 5.489946 5.004409 4.324607 2.519095 17 H 4.886983 3.692244 4.210754 4.902586 3.833121 18 H 3.942506 3.501690 3.638529 5.524462 5.723451 19 H 3.476591 3.906127 5.524968 7.639455 7.623877 20 H 2.172946 2.782443 5.724371 7.628212 7.191702 21 H 1.104952 2.177346 5.199811 7.043821 6.934363 22 H 2.177784 1.108421 2.974514 4.491588 4.528619 23 H 6.652402 5.421608 2.614463 1.770878 3.077823 24 H 7.638819 6.166145 4.344065 2.586574 1.769904 25 H 6.662559 5.340822 4.134074 3.830747 3.088365 26 H 4.705141 3.255396 4.056083 4.305876 2.738223 27 H 2.181541 1.109769 4.174284 5.511859 4.818761 28 H 1.107222 2.173561 4.114253 6.303793 6.755077 29 H 2.179448 3.490339 6.036162 8.242649 8.272015 30 H 2.919665 3.588578 4.684662 7.051424 7.543282 16 17 18 19 20 16 H 0.000000 17 H 2.584498 0.000000 18 H 5.205040 2.973164 0.000000 19 H 7.045308 4.490007 2.453686 0.000000 20 H 6.941980 4.540381 3.823136 2.421174 0.000000 21 H 7.557480 5.627435 5.004173 4.324312 2.519099 22 H 5.620128 4.261090 4.211852 4.902535 3.832329 23 H 3.881984 4.310422 4.682507 7.049948 7.545536 24 H 2.498394 4.326315 6.040433 8.244376 8.277022 25 H 1.770169 2.424928 4.123066 6.310446 6.766879 26 H 2.432932 1.769796 4.171365 5.504228 4.820500 27 H 5.201287 3.495629 4.054561 4.298130 2.734626 28 H 7.481189 5.518420 4.129907 3.831698 3.088362 29 H 8.303330 5.892891 4.344083 2.588283 1.769867 30 H 7.504046 5.146355 2.612075 1.770890 3.077198 21 22 23 24 25 21 H 0.000000 22 H 2.582833 0.000000 23 H 7.501171 5.146354 0.000000 24 H 8.299654 5.886183 2.430616 0.000000 25 H 7.485590 5.518226 2.735751 2.518672 0.000000 26 H 5.202041 3.490787 4.375576 3.883864 3.078868 27 H 2.434751 1.769805 5.885075 6.206926 5.388020 28 H 1.770207 2.426787 6.598436 7.872816 7.016684 29 H 2.498415 4.326559 8.187309 9.312046 7.880440 30 H 3.884338 4.318172 6.624174 8.190101 6.605534 26 27 28 29 30 26 H 0.000000 27 H 2.797048 0.000000 28 H 5.384210 3.079451 0.000000 29 H 6.206156 3.881714 2.518538 0.000000 30 H 5.882831 4.375630 2.739715 2.428713 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742412 -0.015077 -0.087759 2 6 0 1.426731 -0.873483 -0.856836 3 6 0 2.924540 -0.936037 -0.891946 4 6 0 3.574870 -0.215275 0.299421 5 6 0 2.898734 1.138791 0.551034 6 6 0 1.403741 0.957955 0.852737 7 6 0 -0.742262 0.016639 -0.086930 8 6 0 -1.427628 0.874022 -0.856263 9 6 0 -2.925464 0.936728 -0.890113 10 6 0 -3.576146 0.211721 0.298531 11 6 0 -2.896513 -1.140654 0.549823 12 6 0 -1.402882 -0.955199 0.855288 13 1 0 0.919299 -1.569577 -1.522124 14 1 0 3.258448 -1.992324 -0.917113 15 1 0 3.492523 -0.846483 1.205101 16 1 0 3.392460 1.663931 1.388548 17 1 0 0.889489 1.938809 0.806133 18 1 0 -0.920980 1.569254 -1.523102 19 1 0 -3.258904 1.993320 -0.910850 20 1 0 -3.498224 0.841724 1.205428 21 1 0 -3.390570 -1.668636 1.385324 22 1 0 -0.885912 -1.934791 0.813591 23 1 0 3.275538 -0.483172 -1.843492 24 1 0 4.655271 -0.075929 0.115687 25 1 0 3.022106 1.787023 -0.338063 26 1 0 1.266678 0.592955 1.891758 27 1 0 -1.269718 -0.586098 1.893372 28 1 0 -3.015598 -1.787886 -0.340599 29 1 0 -4.655643 0.069150 0.111839 30 1 0 -3.277066 0.487943 -1.843354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2831368 0.4700989 0.4547739 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6987324990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000002 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.153933384530E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 0.9996 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 -0.000020705 -0.000004186 0.000010810 2 6 0.000015624 -0.000000121 0.000003559 3 6 0.000046378 -0.000013948 -0.000002331 4 6 -0.000032451 0.000035538 0.000020847 5 6 -0.000019017 0.000011880 0.000003316 6 6 0.000006470 -0.000007201 -0.000032937 7 6 -0.000010454 -0.000006272 -0.000030894 8 6 0.000006698 0.000011181 0.000013012 9 6 0.000021122 -0.000025033 -0.000032930 10 6 -0.000045295 0.000007851 0.000011912 11 6 -0.000012966 0.000005616 0.000008975 12 6 0.000021301 -0.000013956 0.000008620 13 1 0.000005814 0.000002400 0.000002011 14 1 -0.000018405 -0.000005114 0.000007095 15 1 0.000008898 -0.000004274 -0.000007387 16 1 0.000000146 -0.000006043 0.000001031 17 1 -0.000009777 0.000004588 0.000004629 18 1 -0.000011150 0.000001577 -0.000002031 19 1 0.000002409 0.000006419 0.000004278 20 1 0.000014233 0.000001280 0.000003276 21 1 -0.000002738 0.000004717 -0.000007906 22 1 0.000002045 -0.000000644 0.000000509 23 1 -0.000007797 0.000007906 0.000000183 24 1 0.000009883 -0.000015196 -0.000015038 25 1 0.000014059 -0.000008563 0.000001511 26 1 0.000001555 0.000002743 0.000015056 27 1 -0.000005887 0.000005890 0.000000345 28 1 0.000007481 -0.000004335 -0.000003714 29 1 0.000015806 -0.000001326 -0.000005060 30 1 -0.000003280 0.000006623 0.000019254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046378 RMS 0.000014069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026998 RMS 0.000005244 Search for a local minimum. Step number 43 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 DE= -8.62D-08 DEPred=-5.11D-08 R= 1.69D+00 Trust test= 1.69D+00 RLast= 7.53D-03 DXMaxT set to 2.16D+00 ITU= 0 0 0 1 1 1 1 1 1 0 -1 1 1 0 -1 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00051 0.00129 0.00348 0.00749 0.00884 Eigenvalues --- 0.01889 0.01922 0.02099 0.02133 0.02153 Eigenvalues --- 0.02402 0.03501 0.04022 0.04055 0.04399 Eigenvalues --- 0.04675 0.05414 0.05590 0.05729 0.05914 Eigenvalues --- 0.06102 0.06195 0.06494 0.06512 0.06913 Eigenvalues --- 0.07087 0.07233 0.08305 0.08367 0.08961 Eigenvalues --- 0.08987 0.09079 0.09405 0.10031 0.10056 Eigenvalues --- 0.10122 0.10140 0.10197 0.10340 0.12201 Eigenvalues --- 0.12452 0.12635 0.13008 0.15185 0.15953 Eigenvalues --- 0.16084 0.17514 0.18878 0.19162 0.19350 Eigenvalues --- 0.23194 0.24231 0.25025 0.32175 0.33673 Eigenvalues --- 0.34925 0.36367 0.36754 0.37002 0.37203 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37245 0.37577 0.37766 Eigenvalues --- 0.38401 0.38995 0.40980 0.42007 0.42741 Eigenvalues --- 0.44931 0.45041 0.45209 0.45801 0.46715 Eigenvalues --- 0.47254 0.50654 0.54239 0.79170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.29484301D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.23718 -0.91855 -0.77368 0.48591 -0.03086 Iteration 1 RMS(Cart)= 0.00321879 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53296 0.00003 0.00001 0.00001 0.00002 2.53298 R2 2.84633 0.00001 -0.00003 0.00002 -0.00001 2.84632 R3 2.80627 0.00000 -0.00001 0.00003 0.00002 2.80629 R4 2.83369 0.00000 0.00000 -0.00001 0.00000 2.83369 R5 2.05680 0.00000 0.00000 0.00001 0.00001 2.05681 R6 2.90415 0.00002 -0.00006 0.00003 -0.00003 2.90412 R7 2.09399 0.00000 0.00003 0.00000 0.00003 2.09402 R8 2.09898 -0.00001 0.00001 0.00000 0.00001 2.09899 R9 2.89934 0.00000 -0.00002 0.00001 0.00000 2.89933 R10 2.09194 -0.00001 0.00011 -0.00004 0.00007 2.09201 R11 2.08765 0.00000 -0.00005 0.00002 -0.00004 2.08761 R12 2.90227 0.00000 -0.00002 0.00000 -0.00002 2.90225 R13 2.08810 -0.00001 -0.00007 0.00001 -0.00006 2.08804 R14 2.09233 0.00001 0.00007 -0.00001 0.00006 2.09239 R15 2.09470 0.00000 -0.00001 0.00000 -0.00002 2.09468 R16 2.09715 0.00001 0.00002 0.00000 0.00002 2.09717 R17 2.53301 -0.00001 0.00006 -0.00011 -0.00005 2.53297 R18 2.84632 0.00000 -0.00002 0.00002 -0.00001 2.84631 R19 2.83370 0.00000 0.00001 -0.00001 -0.00001 2.83369 R20 2.05686 0.00000 0.00000 -0.00001 -0.00001 2.05685 R21 2.90422 0.00002 -0.00006 0.00002 -0.00005 2.90417 R22 2.09410 -0.00001 0.00001 -0.00001 -0.00001 2.09410 R23 2.09896 -0.00001 0.00001 0.00000 0.00001 2.09897 R24 2.89934 0.00000 -0.00001 0.00000 -0.00001 2.89933 R25 2.09192 -0.00001 0.00012 -0.00004 0.00008 2.09200 R26 2.08769 0.00000 -0.00007 0.00001 -0.00005 2.08764 R27 2.90221 -0.00001 0.00000 0.00001 0.00000 2.90222 R28 2.08806 0.00000 -0.00007 0.00001 -0.00005 2.08800 R29 2.09235 0.00001 0.00007 -0.00001 0.00005 2.09240 R30 2.09461 0.00000 0.00000 0.00000 0.00001 2.09462 R31 2.09716 0.00001 0.00001 0.00000 0.00002 2.09718 A1 2.15056 0.00000 -0.00004 -0.00003 -0.00007 2.15049 A2 2.12283 0.00001 0.00010 0.00000 0.00011 2.12294 A3 2.00956 -0.00001 -0.00007 0.00003 -0.00004 2.00952 A4 2.15329 0.00000 0.00001 0.00005 0.00005 2.15334 A5 2.12031 0.00001 -0.00001 0.00001 0.00001 2.12032 A6 2.00941 -0.00001 0.00000 -0.00006 -0.00006 2.00935 A7 1.96597 0.00000 0.00016 0.00003 0.00019 1.96616 A8 1.91908 0.00000 -0.00004 -0.00003 -0.00007 1.91901 A9 1.89515 0.00000 -0.00005 -0.00001 -0.00005 1.89509 A10 1.91470 0.00000 -0.00006 0.00002 -0.00004 1.91466 A11 1.91684 -0.00001 -0.00001 -0.00001 -0.00003 1.91681 A12 1.84832 0.00001 -0.00001 0.00000 -0.00001 1.84831 A13 1.93324 0.00000 0.00009 0.00003 0.00012 1.93336 A14 1.91276 0.00000 0.00000 0.00000 0.00000 1.91276 A15 1.92205 -0.00001 0.00006 -0.00005 0.00001 1.92205 A16 1.91375 0.00000 -0.00003 -0.00001 -0.00004 1.91371 A17 1.92510 0.00000 0.00001 -0.00003 -0.00001 1.92509 A18 1.85536 0.00001 -0.00014 0.00006 -0.00008 1.85528 A19 1.93615 0.00000 -0.00007 0.00000 -0.00007 1.93608 A20 1.92498 0.00000 0.00005 -0.00001 0.00004 1.92502 A21 1.91336 -0.00001 -0.00004 -0.00001 -0.00005 1.91331 A22 1.91985 0.00000 0.00004 0.00000 0.00004 1.91989 A23 1.91256 0.00000 -0.00004 0.00000 -0.00004 1.91251 A24 1.85522 0.00000 0.00007 0.00003 0.00009 1.85532 A25 1.96146 0.00000 -0.00012 -0.00003 -0.00015 1.96130 A26 1.91951 0.00000 0.00013 0.00000 0.00013 1.91964 A27 1.89432 0.00000 0.00003 -0.00001 0.00001 1.89433 A28 1.91681 0.00000 0.00001 0.00003 0.00004 1.91685 A29 1.92077 0.00000 0.00002 -0.00003 -0.00002 1.92075 A30 1.84741 0.00000 -0.00006 0.00005 -0.00001 1.84740 A31 2.12296 0.00001 0.00008 -0.00003 0.00006 2.12302 A32 2.00983 -0.00001 -0.00013 0.00001 -0.00011 2.00972 A33 2.15016 0.00000 0.00004 0.00001 0.00005 2.15021 A34 2.15368 0.00000 -0.00008 0.00002 -0.00006 2.15362 A35 2.12022 0.00000 0.00002 0.00000 0.00002 2.12024 A36 2.00911 0.00000 0.00005 -0.00001 0.00004 2.00915 A37 1.96679 0.00000 -0.00002 -0.00005 -0.00007 1.96671 A38 1.91862 0.00000 0.00005 0.00001 0.00007 1.91869 A39 1.89512 0.00000 -0.00004 0.00000 -0.00004 1.89508 A40 1.91440 0.00000 0.00001 0.00005 0.00005 1.91445 A41 1.91680 0.00000 0.00000 -0.00001 -0.00001 1.91679 A42 1.84828 0.00001 0.00000 0.00001 0.00001 1.84829 A43 1.93366 0.00000 0.00000 -0.00003 -0.00003 1.93363 A44 1.91277 0.00000 -0.00001 0.00000 -0.00001 1.91276 A45 1.92185 -0.00001 0.00011 -0.00002 0.00008 1.92193 A46 1.91376 0.00000 -0.00004 -0.00001 -0.00005 1.91372 A47 1.92492 0.00000 0.00006 0.00000 0.00006 1.92498 A48 1.85529 0.00001 -0.00013 0.00007 -0.00005 1.85523 A49 1.93579 0.00000 -0.00001 0.00002 0.00001 1.93581 A50 1.92513 0.00000 0.00003 -0.00002 0.00001 1.92514 A51 1.91335 0.00000 -0.00004 -0.00001 -0.00005 1.91330 A52 1.92001 0.00000 0.00002 -0.00001 0.00001 1.92002 A53 1.91255 0.00000 -0.00005 0.00000 -0.00005 1.91250 A54 1.85529 0.00000 0.00005 0.00002 0.00007 1.85537 A55 1.96065 0.00000 0.00003 0.00005 0.00008 1.96073 A56 1.91998 0.00000 0.00004 -0.00005 -0.00001 1.91997 A57 1.89434 0.00000 0.00003 -0.00002 0.00001 1.89435 A58 1.91707 0.00000 -0.00005 0.00001 -0.00004 1.91703 A59 1.92081 0.00000 0.00001 -0.00004 -0.00002 1.92079 A60 1.84747 0.00000 -0.00007 0.00005 -0.00003 1.84745 D1 -0.02818 0.00000 -0.00012 0.00001 -0.00012 -0.02830 D2 3.13438 0.00000 -0.00008 -0.00007 -0.00015 3.13422 D3 3.13779 0.00000 -0.00009 0.00002 -0.00008 3.13772 D4 0.01716 0.00000 -0.00005 -0.00006 -0.00011 0.01705 D5 0.28255 0.00000 0.00087 0.00021 0.00108 0.28363 D6 2.42378 0.00000 0.00089 0.00023 0.00112 2.42490 D7 -1.84589 0.00000 0.00091 0.00028 0.00119 -1.84470 D8 -2.88198 0.00000 0.00084 0.00020 0.00105 -2.88093 D9 -0.74074 0.00000 0.00087 0.00022 0.00109 -0.73966 D10 1.27277 0.00000 0.00088 0.00027 0.00116 1.27393 D11 -1.66236 0.00000 0.00378 0.00142 0.00519 -1.65717 D12 1.50161 0.00000 0.00383 0.00144 0.00527 1.50689 D13 1.50176 0.00000 0.00381 0.00143 0.00523 1.50699 D14 -1.61745 0.00000 0.00386 0.00145 0.00531 -1.61214 D15 0.27922 0.00000 -0.00072 -0.00025 -0.00096 0.27826 D16 2.42058 0.00000 -0.00071 -0.00023 -0.00094 2.41964 D17 -1.84777 0.00000 -0.00077 -0.00024 -0.00101 -1.84879 D18 -2.88212 0.00000 -0.00076 -0.00017 -0.00093 -2.88305 D19 -0.74076 0.00000 -0.00075 -0.00015 -0.00090 -0.74166 D20 1.27407 0.00000 -0.00081 -0.00017 -0.00098 1.27309 D21 -0.77365 0.00000 0.00075 0.00026 0.00101 -0.77264 D22 1.34016 0.00000 0.00077 0.00027 0.00103 1.34119 D23 -2.90792 0.00000 0.00063 0.00031 0.00094 -2.90698 D24 -2.91746 0.00001 0.00074 0.00027 0.00100 -2.91646 D25 -0.80366 0.00001 0.00076 0.00027 0.00103 -0.80263 D26 1.23145 0.00001 0.00062 0.00032 0.00093 1.23238 D27 1.34102 0.00000 0.00079 0.00026 0.00105 1.34207 D28 -2.82836 0.00000 0.00081 0.00027 0.00107 -2.82728 D29 -0.79325 0.00000 0.00067 0.00031 0.00098 -0.79227 D30 1.04074 0.00000 -0.00005 -0.00004 -0.00009 1.04065 D31 -3.11085 0.00000 -0.00001 -0.00005 -0.00006 -3.11092 D32 -1.07385 0.00000 0.00007 -0.00003 0.00004 -1.07381 D33 -1.07248 0.00000 -0.00009 -0.00005 -0.00014 -1.07262 D34 1.05911 0.00000 -0.00005 -0.00006 -0.00011 1.05900 D35 3.09612 0.00000 0.00003 -0.00004 -0.00001 3.09611 D36 -3.10995 -0.00001 0.00009 -0.00011 -0.00001 -3.10996 D37 -0.97836 -0.00001 0.00013 -0.00012 0.00002 -0.97835 D38 1.05865 -0.00001 0.00022 -0.00010 0.00012 1.05877 D39 -0.77813 0.00000 -0.00074 -0.00019 -0.00092 -0.77906 D40 -2.92089 0.00000 -0.00083 -0.00019 -0.00101 -2.92191 D41 1.33520 0.00000 -0.00077 -0.00025 -0.00102 1.33418 D42 -2.91271 0.00000 -0.00078 -0.00017 -0.00095 -2.91366 D43 1.22772 0.00000 -0.00087 -0.00017 -0.00104 1.22667 D44 -0.79937 0.00000 -0.00081 -0.00023 -0.00105 -0.80042 D45 1.33693 0.00000 -0.00086 -0.00020 -0.00106 1.33587 D46 -0.80583 -0.00001 -0.00095 -0.00020 -0.00115 -0.80698 D47 -2.83292 -0.00001 -0.00089 -0.00026 -0.00116 -2.83408 D48 3.13768 0.00000 -0.00005 0.00002 -0.00003 3.13765 D49 0.01725 0.00000 -0.00005 -0.00007 -0.00012 0.01712 D50 -0.02813 0.00000 -0.00011 0.00000 -0.00011 -0.02824 D51 3.13462 0.00000 -0.00012 -0.00009 -0.00021 3.13441 D52 -2.87694 -0.00001 -0.00020 -0.00029 -0.00050 -2.87743 D53 -0.73558 0.00000 -0.00021 -0.00029 -0.00050 -0.73608 D54 1.27827 0.00000 -0.00026 -0.00027 -0.00053 1.27774 D55 0.28743 -0.00001 -0.00014 -0.00027 -0.00042 0.28702 D56 2.42878 0.00000 -0.00015 -0.00027 -0.00042 2.42837 D57 -1.84055 0.00000 -0.00020 -0.00025 -0.00045 -1.84099 D58 0.27419 0.00000 0.00032 0.00027 0.00059 0.27478 D59 2.41539 0.00000 0.00035 0.00030 0.00065 2.41604 D60 -1.85328 0.00001 0.00036 0.00031 0.00068 -1.85260 D61 -2.88734 0.00001 0.00033 0.00035 0.00068 -2.88665 D62 -0.74614 0.00000 0.00036 0.00039 0.00075 -0.74539 D63 1.26839 0.00001 0.00037 0.00040 0.00077 1.26916 D64 -0.76881 0.00000 -0.00028 -0.00024 -0.00052 -0.76933 D65 1.34528 0.00000 -0.00034 -0.00027 -0.00061 1.34467 D66 -2.90299 0.00000 -0.00043 -0.00020 -0.00063 -2.90363 D67 -2.91237 0.00000 -0.00034 -0.00026 -0.00060 -2.91297 D68 -0.79828 0.00000 -0.00040 -0.00029 -0.00068 -0.79896 D69 1.23663 0.00000 -0.00049 -0.00022 -0.00071 1.23592 D70 1.34636 -0.00001 -0.00035 -0.00028 -0.00063 1.34572 D71 -2.82274 -0.00001 -0.00040 -0.00032 -0.00072 -2.82346 D72 -0.78783 0.00000 -0.00050 -0.00024 -0.00074 -0.78857 D73 1.04064 0.00000 0.00003 -0.00003 0.00000 1.04064 D74 -3.11088 0.00000 0.00007 -0.00004 0.00003 -3.11085 D75 -1.07371 0.00000 0.00012 -0.00003 0.00009 -1.07361 D76 -1.07287 0.00000 0.00007 0.00000 0.00007 -1.07280 D77 1.05879 0.00000 0.00010 -0.00001 0.00010 1.05889 D78 3.09597 0.00000 0.00016 0.00000 0.00016 3.09613 D79 -3.11015 -0.00001 0.00021 -0.00008 0.00013 -3.11002 D80 -0.97849 -0.00001 0.00024 -0.00009 0.00015 -0.97834 D81 1.05869 -0.00001 0.00030 -0.00008 0.00022 1.05890 D82 -0.78278 0.00001 0.00019 0.00027 0.00046 -0.78232 D83 -2.92578 0.00000 0.00015 0.00029 0.00045 -2.92533 D84 1.33006 0.00000 0.00026 0.00025 0.00051 1.33058 D85 -2.91742 0.00001 0.00015 0.00029 0.00043 -2.91699 D86 1.22277 0.00000 0.00011 0.00031 0.00042 1.22319 D87 -0.80458 0.00000 0.00022 0.00027 0.00049 -0.80409 D88 1.33204 0.00000 0.00010 0.00027 0.00037 1.33241 D89 -0.81096 0.00000 0.00007 0.00029 0.00036 -0.81060 D90 -2.83830 0.00000 0.00017 0.00025 0.00043 -2.83788 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.012718 0.001800 NO RMS Displacement 0.003219 0.001200 NO Predicted change in Energy=-6.512096D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796217 0.184557 0.006021 2 6 0 -0.571954 0.248351 0.548029 3 6 0 0.238367 1.508575 0.609536 4 6 0 -0.605463 2.767788 0.356418 5 6 0 -1.554484 2.557339 -0.830607 6 6 0 -2.507040 1.381233 -0.569621 7 6 0 -2.563045 -1.086380 -0.038579 8 6 0 -2.540215 -1.883947 -1.115614 9 6 0 -3.294766 -3.176969 -1.201221 10 6 0 -4.377167 -3.304400 -0.117713 11 6 0 -3.839471 -2.849416 1.245309 12 6 0 -3.378632 -1.385375 1.191898 13 1 0 -0.087005 -0.633628 0.962269 14 1 0 0.740900 1.587304 1.593999 15 1 0 -1.191999 3.010136 1.263494 16 1 0 -2.134499 3.477415 -1.025383 17 1 0 -3.022976 1.099594 -1.509391 18 1 0 -1.945371 -1.637209 -1.993099 19 1 0 -3.755971 -3.279586 -2.203594 20 1 0 -5.254864 -2.689649 -0.395670 21 1 0 -4.613612 -2.973937 2.023805 22 1 0 -2.795156 -1.141240 2.102150 23 1 0 1.052423 1.443017 -0.143294 24 1 0 0.052695 3.635615 0.171735 25 1 0 -0.965445 2.361332 -1.747450 26 1 0 -3.307323 1.688897 0.135003 27 1 0 -4.258246 -0.708833 1.205170 28 1 0 -2.990993 -3.494791 1.544611 29 1 0 -4.735441 -4.347792 -0.059368 30 1 0 -2.571654 -4.015308 -1.111718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340396 0.000000 3 C 2.501357 1.499523 0.000000 4 C 2.865965 2.526936 1.536794 0.000000 5 C 2.527543 2.863116 2.527496 1.534262 0.000000 6 C 1.506209 2.505418 2.990633 2.529047 1.535807 7 C 1.485024 2.467804 3.873210 4.340825 3.862796 8 C 2.467855 3.344915 4.712311 5.248694 4.558280 9 C 3.873362 4.712366 6.141351 6.708109 6.004017 10 C 4.341593 5.248323 6.707963 7.163939 6.544902 11 C 3.862088 4.556208 6.002088 6.542318 6.226042 12 C 2.524882 3.310750 4.668702 5.063325 4.791976 13 H 2.122555 1.088419 2.195295 3.493635 3.943370 14 H 3.305501 2.147193 1.108109 2.176659 3.476848 15 H 3.151225 2.919556 2.174464 1.107043 2.172943 16 H 3.467152 3.917146 3.489955 2.179655 1.104941 17 H 2.153765 3.311360 3.910688 3.479725 2.177668 18 H 2.708792 3.449484 4.630160 5.169099 4.370173 19 H 4.552288 5.491424 6.840682 7.283550 6.387592 20 H 4.514937 5.608213 6.986495 7.208758 6.435283 21 H 4.688844 5.375505 6.755351 7.198114 6.935485 22 H 2.673832 3.047767 4.295542 4.808622 4.880556 23 H 3.117814 2.131609 1.110738 2.180210 2.917204 24 H 3.918639 3.464873 2.179551 1.104718 2.179540 25 H 2.916023 3.144638 2.780601 2.172799 1.107243 26 H 2.136145 3.118975 3.581845 2.917718 2.181522 27 H 2.880572 3.864814 5.048882 5.113717 4.703466 28 H 4.163214 4.566840 6.028002 6.806060 6.658340 29 H 5.402361 6.231219 7.712538 8.237784 7.641606 30 H 4.414692 4.993230 6.432124 7.213302 6.656827 6 7 8 9 10 6 C 0.000000 7 C 2.524729 0.000000 8 C 3.310681 1.340388 0.000000 9 C 4.668686 2.501542 1.499526 0.000000 10 C 5.065249 2.866515 2.527426 1.536821 0.000000 11 C 4.792466 2.527039 2.862543 2.527746 1.534260 12 C 3.393632 1.506205 2.505220 2.990628 2.528796 13 H 3.501844 2.708773 3.449512 4.630227 5.167675 14 H 3.908047 4.553016 5.491568 6.840918 7.283772 15 H 2.782619 4.511830 5.606237 6.984033 7.205997 16 H 2.177266 4.688887 5.377449 6.757068 7.200447 17 H 1.108458 2.674567 3.047890 4.296257 4.813082 18 H 3.384192 2.122518 1.088439 2.195176 3.494314 19 H 5.094402 3.304621 2.146991 1.108148 2.176557 20 H 4.914557 3.153391 2.921779 2.174483 1.107037 21 H 5.489172 3.467149 3.917015 3.490182 2.179727 22 H 3.685681 2.153974 3.312193 3.912296 3.479915 23 H 3.585436 4.413664 4.992109 6.431293 7.212425 24 H 3.490571 5.402181 6.232658 7.713741 8.238401 25 H 2.173567 4.166448 4.571817 6.032982 6.811491 26 H 1.109777 2.878583 3.862345 5.046018 5.112870 27 H 3.253456 2.136155 3.117461 3.579204 2.915669 28 H 5.336646 2.913772 3.142422 2.780806 2.172797 29 H 6.168295 3.918743 3.464853 2.179495 1.104732 30 H 5.424085 3.119346 2.131596 1.110727 2.180209 11 12 13 14 15 11 C 0.000000 12 C 1.535787 0.000000 13 H 4.367016 3.384178 0.000000 14 H 6.386382 5.095984 2.452968 0.000000 15 H 6.429914 4.909889 3.819524 2.422764 0.000000 16 H 6.934823 5.487343 5.004365 4.324535 2.519050 17 H 4.883617 3.687618 4.211067 4.902617 3.832954 18 H 3.942632 3.501694 3.632478 5.520943 5.724577 19 H 3.476629 3.906378 5.521330 7.637420 7.625960 20 H 2.172941 2.782400 5.725206 7.628912 7.193556 21 H 1.104923 2.177332 5.205197 7.047018 6.935030 22 H 2.177760 1.108425 2.981792 4.495205 4.528508 23 H 6.654610 5.423725 2.614005 1.770890 3.077718 24 H 7.639185 6.166447 4.344064 2.586897 1.769866 25 H 6.660971 5.338638 4.133281 3.830928 3.088375 26 H 4.702366 3.251655 4.055728 4.304312 2.737473 27 H 2.181532 1.109778 4.178984 5.514971 4.820374 28 H 1.107251 2.173546 4.118072 6.305328 6.754960 29 H 2.179466 3.490346 6.037111 8.243137 8.273153 30 H 2.919288 3.588092 4.680882 7.048630 7.543338 16 17 18 19 20 16 H 0.000000 17 H 2.584123 0.000000 18 H 5.208803 2.980821 0.000000 19 H 7.048008 4.494042 2.453565 0.000000 20 H 6.940166 4.536525 3.822585 2.421425 0.000000 21 H 7.554038 5.622032 5.004185 4.324335 2.519103 22 H 5.616931 4.256345 4.211791 4.902563 3.832341 23 H 3.882439 4.311965 4.679353 7.047586 7.544832 24 H 2.498387 4.326354 6.039987 8.244279 8.276539 25 H 1.770229 2.425302 4.124188 6.309918 6.763049 26 H 2.433271 1.769792 4.176926 5.509641 4.821431 27 H 5.197147 3.487856 4.054651 4.298921 2.734879 28 H 7.479980 5.516912 4.130294 3.831521 3.088374 29 H 8.302527 5.891444 4.344084 2.588075 1.769841 30 H 7.505961 5.150151 2.612358 1.770899 3.077289 21 22 23 24 25 21 H 0.000000 22 H 2.582963 0.000000 23 H 7.503983 5.150172 0.000000 24 H 8.300045 5.886858 2.430264 0.000000 25 H 7.483086 5.516818 2.736496 2.518666 0.000000 26 H 5.197690 3.484488 4.375533 3.883398 3.078992 27 H 2.434573 1.769797 5.886597 6.206966 5.383903 28 H 1.770256 2.426603 6.601529 7.873468 7.016743 29 H 2.498386 4.326528 8.187789 9.312059 7.878759 30 H 3.884013 4.317311 6.623073 8.189693 6.606481 26 27 28 29 30 26 H 0.000000 27 H 2.792601 0.000000 28 H 5.381233 3.079401 0.000000 29 H 6.206361 3.881855 2.518623 0.000000 30 H 5.885021 4.375538 2.739137 2.428984 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742389 -0.015306 -0.087835 2 6 0 1.427035 -0.871536 -0.859064 3 6 0 2.924855 -0.933839 -0.894016 4 6 0 3.575140 -0.215154 0.298611 5 6 0 2.898138 1.137841 0.553625 6 6 0 1.403425 0.955131 0.855536 7 6 0 -0.742297 0.016375 -0.087265 8 6 0 -1.427644 0.871814 -0.858733 9 6 0 -2.925482 0.934247 -0.892823 10 6 0 -3.576009 0.212739 0.298000 11 6 0 -2.896617 -1.139088 0.552843 12 6 0 -1.402852 -0.953153 0.857370 13 1 0 0.919875 -1.565927 -1.526346 14 1 0 3.258828 -1.990077 -0.920995 15 1 0 3.493738 -0.848433 1.202976 16 1 0 3.391824 1.661440 1.392084 17 1 0 0.888535 1.935800 0.812459 18 1 0 -0.921009 1.565532 -1.527145 19 1 0 -3.259111 1.990707 -0.916827 20 1 0 -3.497591 0.845248 1.203160 21 1 0 -3.390555 -1.664643 1.389905 22 1 0 -0.886084 -1.932942 0.817773 23 1 0 3.275908 -0.479304 -1.844751 24 1 0 4.655340 -0.074597 0.114729 25 1 0 3.020578 1.788130 -0.334136 26 1 0 1.267157 0.586614 1.893433 27 1 0 -1.269301 -0.581717 1.894581 28 1 0 -3.016058 -1.788700 -0.335833 29 1 0 -4.655596 0.069981 0.112140 30 1 0 -3.276963 0.482454 -1.844694 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2831886 0.4699017 0.4549615 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6986836133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 0.000008 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.153934496538E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 0.9996 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 -0.000007894 -0.000007861 0.000014052 2 6 -0.000009749 -0.000006882 -0.000003587 3 6 0.000057128 -0.000018734 -0.000003363 4 6 -0.000057896 0.000044552 0.000044863 5 6 0.000002642 -0.000007040 -0.000005203 6 6 -0.000002291 0.000000118 -0.000028740 7 6 -0.000002925 0.000016800 -0.000003757 8 6 0.000008337 0.000006092 -0.000003914 9 6 0.000027911 -0.000034044 -0.000040163 10 6 -0.000074659 0.000032232 0.000010500 11 6 0.000013381 -0.000001975 -0.000001620 12 6 0.000011939 -0.000008869 0.000019434 13 1 0.000002172 0.000001556 -0.000000834 14 1 -0.000018179 -0.000004837 0.000003414 15 1 0.000016366 -0.000011187 -0.000019377 16 1 -0.000003949 0.000003981 -0.000002756 17 1 -0.000004294 -0.000000973 0.000003153 18 1 -0.000005968 0.000000849 -0.000002710 19 1 0.000001923 0.000008467 0.000006295 20 1 0.000026611 -0.000008065 0.000004910 21 1 -0.000008114 0.000001640 0.000002309 22 1 0.000005474 0.000000225 -0.000002008 23 1 -0.000008200 0.000008220 0.000000178 24 1 0.000018240 -0.000008851 -0.000018318 25 1 0.000003495 -0.000000908 0.000007194 26 1 0.000004004 0.000001443 0.000011118 27 1 -0.000003822 0.000002590 -0.000001812 28 1 -0.000004973 0.000000590 -0.000001332 29 1 0.000018281 -0.000013801 -0.000003625 30 1 -0.000004992 0.000004673 0.000015697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074659 RMS 0.000017669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026996 RMS 0.000005842 Search for a local minimum. Step number 44 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 DE= -1.11D-07 DEPred=-6.51D-08 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.23D-02 DXMaxT set to 2.16D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 -1 1 1 0 -1 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00042 0.00130 0.00336 0.00634 0.00828 Eigenvalues --- 0.01889 0.01933 0.02098 0.02108 0.02133 Eigenvalues --- 0.02403 0.03509 0.04016 0.04055 0.04399 Eigenvalues --- 0.04536 0.05413 0.05528 0.05590 0.05907 Eigenvalues --- 0.06011 0.06195 0.06498 0.06557 0.06838 Eigenvalues --- 0.06915 0.07089 0.08292 0.08367 0.08962 Eigenvalues --- 0.08986 0.09055 0.09225 0.10019 0.10056 Eigenvalues --- 0.10122 0.10140 0.10196 0.10311 0.12201 Eigenvalues --- 0.12563 0.12635 0.12854 0.14947 0.16021 Eigenvalues --- 0.16132 0.17546 0.18877 0.19254 0.19347 Eigenvalues --- 0.23193 0.24525 0.25027 0.32216 0.33680 Eigenvalues --- 0.34719 0.36369 0.36832 0.37035 0.37213 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37243 0.37574 0.37890 Eigenvalues --- 0.38488 0.40710 0.41618 0.42054 0.42678 Eigenvalues --- 0.44937 0.45112 0.45206 0.45800 0.46716 Eigenvalues --- 0.47218 0.50722 0.55777 0.79197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.33093544D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.25304 -1.48484 -0.62958 1.11933 -0.25795 Iteration 1 RMS(Cart)= 0.00242550 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53298 0.00000 -0.00004 0.00002 -0.00002 2.53296 R2 2.84632 0.00001 0.00001 -0.00001 0.00000 2.84633 R3 2.80629 -0.00001 0.00002 -0.00004 -0.00002 2.80627 R4 2.83369 0.00001 0.00000 0.00002 0.00002 2.83370 R5 2.05681 0.00000 0.00001 0.00000 0.00000 2.05682 R6 2.90412 0.00003 0.00006 0.00003 0.00009 2.90421 R7 2.09402 -0.00001 0.00002 -0.00002 0.00000 2.09402 R8 2.09899 -0.00001 -0.00002 -0.00001 -0.00003 2.09896 R9 2.89933 0.00001 0.00001 0.00001 0.00002 2.89935 R10 2.09201 -0.00003 -0.00003 -0.00004 -0.00006 2.09194 R11 2.08761 0.00001 -0.00002 0.00003 0.00001 2.08762 R12 2.90225 0.00000 -0.00001 -0.00001 -0.00002 2.90224 R13 2.08804 0.00001 -0.00005 0.00002 -0.00003 2.08801 R14 2.09239 0.00000 0.00005 -0.00002 0.00002 2.09241 R15 2.09468 0.00000 -0.00001 -0.00001 -0.00003 2.09466 R16 2.09717 0.00000 0.00004 -0.00001 0.00003 2.09721 R17 2.53297 0.00001 -0.00004 0.00006 0.00002 2.53298 R18 2.84631 0.00001 0.00002 0.00000 0.00001 2.84633 R19 2.83369 0.00001 0.00000 0.00002 0.00002 2.83371 R20 2.05685 0.00000 -0.00001 0.00000 -0.00001 2.05684 R21 2.90417 0.00003 0.00004 0.00002 0.00007 2.90424 R22 2.09410 -0.00001 -0.00001 -0.00002 -0.00003 2.09406 R23 2.09897 -0.00001 -0.00001 -0.00001 -0.00002 2.09895 R24 2.89933 0.00001 0.00001 0.00001 0.00002 2.89935 R25 2.09200 -0.00003 -0.00002 -0.00004 -0.00006 2.09194 R26 2.08764 0.00001 -0.00003 0.00002 -0.00001 2.08763 R27 2.90222 0.00000 0.00000 0.00000 0.00000 2.90222 R28 2.08800 0.00001 -0.00004 0.00002 -0.00002 2.08799 R29 2.09240 0.00000 0.00004 -0.00002 0.00002 2.09242 R30 2.09462 0.00000 0.00001 -0.00001 0.00000 2.09462 R31 2.09718 0.00000 0.00004 -0.00001 0.00003 2.09721 A1 2.15049 0.00000 -0.00007 0.00003 -0.00004 2.15045 A2 2.12294 0.00000 0.00007 -0.00001 0.00006 2.12300 A3 2.00952 0.00000 0.00000 -0.00001 -0.00002 2.00951 A4 2.15334 0.00000 0.00009 -0.00002 0.00007 2.15341 A5 2.12032 0.00000 0.00001 -0.00001 0.00000 2.12032 A6 2.00935 0.00000 -0.00009 0.00003 -0.00006 2.00929 A7 1.96616 -0.00001 0.00011 0.00001 0.00013 1.96629 A8 1.91901 0.00000 -0.00013 -0.00001 -0.00015 1.91886 A9 1.89509 0.00001 0.00000 0.00002 0.00003 1.89512 A10 1.91466 0.00000 -0.00003 -0.00003 -0.00007 1.91459 A11 1.91681 0.00000 -0.00008 0.00000 -0.00009 1.91672 A12 1.84831 0.00001 0.00014 0.00001 0.00015 1.84846 A13 1.93336 0.00000 0.00005 -0.00001 0.00005 1.93341 A14 1.91276 0.00000 0.00001 0.00001 0.00002 1.91278 A15 1.92205 -0.00001 -0.00015 -0.00003 -0.00018 1.92188 A16 1.91371 0.00000 0.00002 0.00004 0.00006 1.91377 A17 1.92509 0.00000 -0.00005 -0.00003 -0.00008 1.92501 A18 1.85528 0.00001 0.00011 0.00003 0.00013 1.85541 A19 1.93608 0.00000 -0.00001 -0.00002 -0.00003 1.93605 A20 1.92502 0.00000 0.00001 0.00001 0.00002 1.92504 A21 1.91331 0.00000 -0.00011 0.00003 -0.00008 1.91323 A22 1.91989 0.00000 0.00002 -0.00001 0.00002 1.91991 A23 1.91251 0.00000 -0.00005 0.00003 -0.00002 1.91249 A24 1.85532 0.00000 0.00014 -0.00004 0.00009 1.85541 A25 1.96130 0.00000 -0.00007 -0.00006 -0.00013 1.96117 A26 1.91964 0.00000 0.00010 -0.00001 0.00010 1.91974 A27 1.89433 0.00000 -0.00004 0.00001 -0.00004 1.89429 A28 1.91685 0.00001 0.00007 0.00001 0.00008 1.91693 A29 1.92075 0.00000 -0.00008 0.00003 -0.00004 1.92071 A30 1.84740 0.00000 0.00002 0.00002 0.00004 1.84744 A31 2.12302 0.00000 0.00004 -0.00002 0.00003 2.12305 A32 2.00972 0.00000 -0.00007 -0.00004 -0.00011 2.00961 A33 2.15021 0.00000 0.00003 0.00005 0.00008 2.15029 A34 2.15362 0.00000 -0.00001 -0.00005 -0.00006 2.15356 A35 2.12024 0.00000 0.00003 0.00000 0.00004 2.12028 A36 2.00915 0.00000 -0.00002 0.00004 0.00003 2.00917 A37 1.96671 -0.00001 -0.00010 -0.00004 -0.00014 1.96657 A38 1.91869 0.00000 -0.00002 0.00002 0.00000 1.91869 A39 1.89508 0.00001 0.00001 0.00002 0.00003 1.89512 A40 1.91445 0.00000 0.00004 -0.00001 0.00003 1.91448 A41 1.91679 0.00000 -0.00007 0.00000 -0.00007 1.91671 A42 1.84829 0.00001 0.00015 0.00001 0.00016 1.84845 A43 1.93363 0.00000 -0.00006 -0.00003 -0.00009 1.93354 A44 1.91276 0.00000 0.00001 0.00001 0.00001 1.91277 A45 1.92193 -0.00001 -0.00009 -0.00002 -0.00011 1.92182 A46 1.91372 0.00000 0.00001 0.00004 0.00005 1.91377 A47 1.92498 0.00000 0.00001 -0.00002 -0.00001 1.92496 A48 1.85523 0.00001 0.00013 0.00003 0.00015 1.85539 A49 1.93581 0.00000 0.00006 0.00001 0.00007 1.93588 A50 1.92514 0.00000 -0.00002 0.00000 -0.00002 1.92512 A51 1.91330 0.00000 -0.00011 0.00003 -0.00007 1.91323 A52 1.92002 0.00000 -0.00001 -0.00002 -0.00003 1.91999 A53 1.91250 0.00000 -0.00005 0.00003 -0.00002 1.91248 A54 1.85537 0.00000 0.00012 -0.00005 0.00007 1.85544 A55 1.96073 0.00000 0.00012 -0.00001 0.00011 1.96085 A56 1.91997 0.00000 -0.00001 -0.00003 -0.00005 1.91992 A57 1.89435 0.00000 -0.00005 0.00000 -0.00004 1.89431 A58 1.91703 0.00001 0.00001 0.00000 0.00000 1.91704 A59 1.92079 0.00000 -0.00008 0.00003 -0.00006 1.92073 A60 1.84745 0.00000 0.00001 0.00001 0.00002 1.84747 D1 -0.02830 0.00000 0.00002 0.00005 0.00007 -0.02822 D2 3.13422 0.00000 -0.00013 0.00010 -0.00003 3.13419 D3 3.13772 0.00000 -0.00003 0.00002 -0.00001 3.13771 D4 0.01705 0.00000 -0.00018 0.00007 -0.00011 0.01694 D5 0.28363 0.00000 0.00057 0.00013 0.00071 0.28433 D6 2.42490 0.00000 0.00069 0.00010 0.00079 2.42570 D7 -1.84470 0.00000 0.00075 0.00012 0.00087 -1.84383 D8 -2.88093 0.00000 0.00062 0.00016 0.00078 -2.88015 D9 -0.73966 0.00000 0.00074 0.00013 0.00087 -0.73878 D10 1.27393 0.00000 0.00080 0.00015 0.00095 1.27488 D11 -1.65717 0.00000 0.00358 0.00029 0.00387 -1.65330 D12 1.50689 0.00000 0.00356 0.00028 0.00385 1.51073 D13 1.50699 0.00000 0.00353 0.00026 0.00380 1.51079 D14 -1.61214 0.00000 0.00352 0.00025 0.00377 -1.60837 D15 0.27826 0.00000 -0.00065 -0.00018 -0.00083 0.27743 D16 2.41964 0.00000 -0.00072 -0.00022 -0.00094 2.41870 D17 -1.84879 0.00001 -0.00062 -0.00020 -0.00082 -1.84961 D18 -2.88305 0.00000 -0.00051 -0.00023 -0.00074 -2.88378 D19 -0.74166 0.00000 -0.00057 -0.00027 -0.00084 -0.74250 D20 1.27309 0.00001 -0.00048 -0.00025 -0.00073 1.27236 D21 -0.77264 0.00000 0.00067 0.00012 0.00079 -0.77185 D22 1.34119 0.00000 0.00074 0.00016 0.00090 1.34210 D23 -2.90698 0.00000 0.00080 0.00018 0.00098 -2.90600 D24 -2.91646 0.00000 0.00080 0.00014 0.00094 -2.91552 D25 -0.80263 0.00001 0.00086 0.00019 0.00106 -0.80157 D26 1.23238 0.00001 0.00092 0.00021 0.00113 1.23351 D27 1.34207 0.00000 0.00069 0.00015 0.00085 1.34292 D28 -2.82728 0.00000 0.00076 0.00020 0.00096 -2.82632 D29 -0.79227 0.00000 0.00082 0.00022 0.00104 -0.79123 D30 1.04065 0.00000 -0.00011 0.00008 -0.00003 1.04061 D31 -3.11092 0.00000 -0.00008 0.00006 -0.00002 -3.11093 D32 -1.07381 0.00000 0.00003 0.00003 0.00007 -1.07374 D33 -1.07262 0.00000 -0.00017 0.00005 -0.00013 -1.07275 D34 1.05900 0.00000 -0.00014 0.00003 -0.00011 1.05889 D35 3.09611 0.00000 -0.00003 0.00001 -0.00003 3.09608 D36 -3.10996 -0.00001 -0.00029 0.00001 -0.00028 -3.11024 D37 -0.97835 -0.00001 -0.00026 0.00000 -0.00026 -0.97861 D38 1.05877 -0.00001 -0.00015 -0.00003 -0.00018 1.05859 D39 -0.77906 0.00000 -0.00052 -0.00019 -0.00071 -0.77976 D40 -2.92191 0.00000 -0.00065 -0.00015 -0.00080 -2.92271 D41 1.33418 0.00000 -0.00068 -0.00020 -0.00087 1.33331 D42 -2.91366 0.00000 -0.00054 -0.00018 -0.00073 -2.91439 D43 1.22667 0.00000 -0.00068 -0.00014 -0.00082 1.22585 D44 -0.80042 0.00000 -0.00070 -0.00019 -0.00089 -0.80131 D45 1.33587 0.00000 -0.00070 -0.00014 -0.00084 1.33503 D46 -0.80698 0.00000 -0.00083 -0.00010 -0.00093 -0.80792 D47 -2.83408 -0.00001 -0.00085 -0.00015 -0.00101 -2.83508 D48 3.13765 0.00000 0.00000 0.00003 0.00003 3.13768 D49 0.01712 0.00000 -0.00020 0.00007 -0.00014 0.01699 D50 -0.02824 0.00000 0.00001 0.00004 0.00005 -0.02819 D51 3.13441 0.00000 -0.00019 0.00008 -0.00011 3.13430 D52 -2.87743 -0.00001 -0.00062 -0.00016 -0.00078 -2.87822 D53 -0.73608 0.00000 -0.00053 -0.00020 -0.00073 -0.73681 D54 1.27774 0.00000 -0.00056 -0.00020 -0.00076 1.27699 D55 0.28702 -0.00001 -0.00063 -0.00018 -0.00081 0.28621 D56 2.42837 0.00000 -0.00055 -0.00021 -0.00076 2.42761 D57 -1.84099 0.00000 -0.00057 -0.00021 -0.00078 -1.84178 D58 0.27478 0.00000 0.00061 0.00015 0.00076 0.27553 D59 2.41604 0.00000 0.00058 0.00012 0.00070 2.41674 D60 -1.85260 0.00001 0.00076 0.00016 0.00092 -1.85168 D61 -2.88665 0.00000 0.00080 0.00011 0.00091 -2.88575 D62 -0.74539 0.00000 0.00077 0.00009 0.00086 -0.74453 D63 1.26916 0.00001 0.00095 0.00012 0.00107 1.27022 D64 -0.76933 -0.00001 -0.00056 -0.00019 -0.00076 -0.77009 D65 1.34467 0.00000 -0.00058 -0.00016 -0.00074 1.34394 D66 -2.90363 0.00000 -0.00047 -0.00013 -0.00060 -2.90423 D67 -2.91297 0.00000 -0.00050 -0.00018 -0.00069 -2.91366 D68 -0.79896 0.00000 -0.00052 -0.00015 -0.00067 -0.79963 D69 1.23592 0.00001 -0.00041 -0.00012 -0.00054 1.23538 D70 1.34572 -0.00001 -0.00067 -0.00019 -0.00086 1.34487 D71 -2.82346 0.00000 -0.00068 -0.00015 -0.00084 -2.82429 D72 -0.78857 0.00000 -0.00058 -0.00013 -0.00071 -0.78928 D73 1.04064 0.00000 -0.00004 0.00008 0.00004 1.04069 D74 -3.11085 0.00000 -0.00001 0.00006 0.00005 -3.11081 D75 -1.07361 0.00000 0.00006 0.00002 0.00008 -1.07354 D76 -1.07280 0.00000 -0.00002 0.00007 0.00005 -1.07275 D77 1.05889 0.00000 0.00000 0.00005 0.00005 1.05894 D78 3.09613 0.00000 0.00008 0.00000 0.00008 3.09621 D79 -3.11002 -0.00001 -0.00018 0.00002 -0.00016 -3.11018 D80 -0.97834 -0.00001 -0.00016 0.00000 -0.00016 -0.97850 D81 1.05890 -0.00001 -0.00009 -0.00004 -0.00013 1.05877 D82 -0.78232 0.00000 0.00060 0.00011 0.00072 -0.78161 D83 -2.92533 0.00000 0.00053 0.00016 0.00069 -2.92463 D84 1.33058 0.00000 0.00057 0.00013 0.00070 1.33128 D85 -2.91699 0.00000 0.00059 0.00012 0.00071 -2.91628 D86 1.22319 0.00000 0.00051 0.00017 0.00069 1.22388 D87 -0.80409 0.00000 0.00055 0.00014 0.00069 -0.80339 D88 1.33241 0.00000 0.00048 0.00018 0.00066 1.33306 D89 -0.81060 0.00000 0.00040 0.00023 0.00063 -0.80996 D90 -2.83788 0.00000 0.00044 0.00020 0.00064 -2.83724 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.009557 0.001800 NO RMS Displacement 0.002426 0.001200 NO Predicted change in Energy=-2.358158D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796050 0.184421 0.006188 2 6 0 -0.570811 0.247956 0.545986 3 6 0 0.239339 1.508303 0.607463 4 6 0 -0.604894 2.767678 0.356224 5 6 0 -1.556075 2.557706 -0.829168 6 6 0 -2.508202 1.381563 -0.566840 7 6 0 -2.562652 -1.086641 -0.038479 8 6 0 -2.538168 -1.885130 -1.114806 9 6 0 -3.292512 -3.178289 -1.200331 10 6 0 -4.377142 -3.304170 -0.118824 11 6 0 -3.841735 -2.848325 1.244823 12 6 0 -3.379931 -1.384597 1.191135 13 1 0 -0.084876 -0.634334 0.958406 14 1 0 0.742832 1.586341 1.591491 15 1 0 -1.189698 3.009863 1.264420 16 1 0 -2.136377 3.477870 -1.022597 17 1 0 -3.026519 1.100738 -1.505528 18 1 0 -1.942190 -1.639048 -1.991699 19 1 0 -3.751657 -3.282183 -2.203499 20 1 0 -5.253917 -2.689172 -0.399015 21 1 0 -4.617409 -2.971748 2.021955 22 1 0 -2.797427 -1.140288 2.101965 23 1 0 1.052538 1.443474 -0.146333 24 1 0 0.053139 3.635374 0.170460 25 1 0 -0.968627 2.361893 -1.747088 26 1 0 -3.306659 1.688813 0.140060 27 1 0 -4.259196 -0.707547 1.202941 28 1 0 -2.994165 -3.493955 1.546182 29 1 0 -4.735961 -4.347361 -0.060286 30 1 0 -2.569623 -4.016509 -1.108080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340385 0.000000 3 C 2.501401 1.499532 0.000000 4 C 2.866112 2.527087 1.536839 0.000000 5 C 2.527428 2.862995 2.527582 1.534271 0.000000 6 C 1.506210 2.505380 2.990658 2.529020 1.535798 7 C 1.485016 2.467829 3.873259 4.341012 3.862597 8 C 2.467875 3.343469 4.711279 5.248819 4.559045 9 C 3.873358 4.711310 6.140541 6.708254 6.004550 10 C 4.341420 5.248594 6.708151 7.163998 6.544051 11 C 3.862200 4.557881 6.003466 6.542647 6.225018 12 C 2.524796 3.312492 4.669974 5.063525 4.790598 13 H 2.122545 1.088421 2.195261 3.493813 3.943218 14 H 3.305222 2.147094 1.108110 2.176651 3.476797 15 H 3.151815 2.920154 2.174493 1.107009 2.172968 16 H 3.467135 3.917115 3.490030 2.179669 1.104928 17 H 2.153827 3.311563 3.911095 3.479810 2.177711 18 H 2.708864 3.446928 4.628232 5.169172 4.371877 19 H 4.552411 5.489930 6.839467 7.283894 6.388557 20 H 4.514263 5.608140 6.986248 7.208399 6.433413 21 H 4.688793 5.377726 6.757192 7.198329 6.933652 22 H 2.673928 3.050592 4.297734 4.809055 4.879309 23 H 3.118162 2.131626 1.110723 2.180175 2.917643 24 H 3.918618 3.464813 2.179466 1.104723 2.179495 25 H 2.915474 3.144070 2.780595 2.172760 1.107256 26 H 2.136131 3.118607 3.581222 2.917227 2.181496 27 H 2.880089 3.866363 5.049892 5.113515 4.700873 28 H 4.163834 4.568910 6.029870 6.806810 6.658302 29 H 5.402271 6.231612 7.712866 8.237898 7.640864 30 H 4.414501 4.991679 6.430934 7.213151 6.657731 6 7 8 9 10 6 C 0.000000 7 C 2.524710 0.000000 8 C 3.312469 1.340397 0.000000 9 C 4.669979 2.501517 1.499537 0.000000 10 C 5.064558 2.866403 2.527347 1.536856 0.000000 11 C 4.790865 2.527142 2.862670 2.527707 1.534272 12 C 3.391464 1.506211 2.505287 2.990666 2.528870 13 H 3.501817 2.708825 3.446932 4.628259 5.168365 14 H 3.907628 4.552786 5.490002 6.839589 7.283984 15 H 2.782684 4.512638 5.607143 6.984988 7.206954 16 H 2.177262 4.688812 5.378820 6.758157 7.199576 17 H 1.108445 2.674328 3.050665 4.298135 4.811480 18 H 3.387430 2.122545 1.088434 2.195198 3.494179 19 H 5.096602 3.304761 2.146989 1.108130 2.176599 20 H 4.913044 3.152935 2.921324 2.174501 1.107007 21 H 5.486522 3.467137 3.917047 3.490150 2.179718 22 H 3.683192 2.153949 3.312042 3.911996 3.479912 23 H 3.586019 4.413923 4.991063 6.430479 7.212649 24 H 3.490522 5.402170 6.232395 7.713524 8.238225 25 H 2.173551 4.165651 4.571700 6.032661 6.809808 26 H 1.109795 2.878987 3.865015 5.048320 5.113006 27 H 3.249997 2.136141 3.117786 3.579771 2.916064 28 H 5.335888 2.914191 3.142787 2.780645 2.172760 29 H 6.167663 3.918678 3.464807 2.179444 1.104728 30 H 5.425486 3.119010 2.131622 1.110716 2.180178 11 12 13 14 15 11 C 0.000000 12 C 1.535788 0.000000 13 H 4.370100 3.387395 0.000000 14 H 6.387855 5.097444 2.453018 0.000000 15 H 6.430556 4.910578 3.820268 2.422409 0.000000 16 H 6.933266 5.485491 5.004323 4.324486 2.519063 17 H 4.880994 3.684261 4.211259 4.902586 3.832921 18 H 3.942803 3.501753 3.627973 5.518309 5.725464 19 H 3.476675 3.906731 5.518517 7.635765 7.627578 20 H 2.172969 2.782502 5.725726 7.629098 7.194714 21 H 1.104915 2.177306 5.209462 7.049373 6.935613 22 H 2.177765 1.108427 2.986912 4.497613 4.528800 23 H 6.656482 5.425273 2.613703 1.770978 3.077568 24 H 7.639545 6.166673 4.343997 2.587188 1.769931 25 H 6.659779 5.337015 4.132564 3.831016 3.088352 26 H 4.700258 3.248996 4.055439 4.302968 2.736948 27 H 2.181504 1.109794 4.182117 5.516628 4.821280 28 H 1.107262 2.173538 4.121514 6.306870 6.755379 29 H 2.179463 3.490393 6.037955 8.243444 8.274030 30 H 2.918746 3.587472 4.677975 7.046416 7.543399 16 17 18 19 20 16 H 0.000000 17 H 2.583860 0.000000 18 H 5.211498 2.986395 0.000000 19 H 7.049962 4.496997 2.453349 0.000000 20 H 6.938323 4.533111 3.821903 2.421696 0.000000 21 H 7.551316 5.617758 5.004229 4.324391 2.519144 22 H 5.614913 4.253079 4.211683 4.902579 3.832530 23 H 3.882755 4.313187 4.677148 7.045853 7.544136 24 H 2.498434 4.326385 6.039519 8.244073 8.275810 25 H 1.770291 2.425651 4.124947 6.309449 6.759754 26 H 2.433528 1.769823 4.181008 5.513718 4.821739 27 H 5.193947 3.482124 4.054865 4.300020 2.735429 28 H 7.479356 5.515902 4.130852 3.831285 3.088356 29 H 8.301693 5.890050 4.344016 2.587822 1.769916 30 H 7.507378 5.152954 2.612811 1.770983 3.077341 21 22 23 24 25 21 H 0.000000 22 H 2.583211 0.000000 23 H 7.506261 5.152950 0.000000 24 H 8.300368 5.887562 2.429729 0.000000 25 H 7.481111 5.515885 2.736973 2.518482 0.000000 26 H 5.194268 3.480259 4.375479 3.883075 3.079084 27 H 2.434277 1.769825 5.887440 6.206707 5.380704 28 H 1.770305 2.426386 6.604439 7.874389 7.017078 29 H 2.498419 4.326495 8.188278 9.311970 7.877321 30 H 3.883565 4.316125 6.622418 8.189314 6.607233 26 27 28 29 30 26 H 0.000000 27 H 2.789190 0.000000 28 H 5.379211 3.079316 0.000000 29 H 6.206322 3.882176 2.518510 0.000000 30 H 5.886576 4.375466 2.738322 2.429065 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742365 -0.015511 -0.087891 2 6 0 1.427290 -0.870017 -0.860763 3 6 0 2.925129 -0.932169 -0.895534 4 6 0 3.575349 -0.215019 0.298110 5 6 0 2.897628 1.137157 0.555604 6 6 0 1.403123 0.953019 0.857634 7 6 0 -0.742314 0.016092 -0.087579 8 6 0 -1.427637 0.870149 -0.860615 9 6 0 -2.925490 0.932367 -0.894903 10 6 0 -3.575809 0.213713 0.297803 11 6 0 -2.896788 -1.137834 0.555182 12 6 0 -1.402809 -0.951914 0.858668 13 1 0 0.920366 -1.563099 -1.529586 14 1 0 3.259029 -1.988400 -0.923721 15 1 0 3.494729 -0.849847 1.201416 16 1 0 3.391243 1.659651 1.394776 17 1 0 0.887697 1.933504 0.817199 18 1 0 -0.921010 1.562844 -1.530085 19 1 0 -3.259210 1.988717 -0.921503 20 1 0 -3.496748 0.848137 1.201528 21 1 0 -3.390555 -1.661432 1.393560 22 1 0 -0.886347 -1.931912 0.820182 23 1 0 3.276341 -0.476375 -1.845590 24 1 0 4.655357 -0.073407 0.113878 25 1 0 3.019385 1.788922 -0.331185 26 1 0 1.267472 0.581800 1.894668 27 1 0 -1.268665 -0.579058 1.895310 28 1 0 -3.016874 -1.789200 -0.332134 29 1 0 -4.655494 0.070925 0.112559 30 1 0 -3.276944 0.478027 -1.845558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2831797 0.4697578 0.4551032 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6985234078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000007 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.153935409618E-01 A.U. after 9 cycles NFock= 8 Conv=0.73D-08 -V/T= 0.9996 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 -0.000010227 -0.000004403 -0.000004630 2 6 -0.000002921 -0.000003835 0.000001534 3 6 0.000028162 -0.000010873 -0.000001851 4 6 -0.000035816 0.000022275 0.000028778 5 6 0.000013666 -0.000015478 -0.000004583 6 6 -0.000007920 0.000006291 -0.000008372 7 6 0.000001926 -0.000002906 -0.000005492 8 6 0.000003076 0.000013998 0.000009227 9 6 0.000014956 -0.000013635 -0.000018765 10 6 -0.000042437 0.000024370 0.000003880 11 6 0.000021733 -0.000004591 -0.000011039 12 6 -0.000002770 -0.000001981 0.000008975 13 1 0.000001568 -0.000001066 -0.000001686 14 1 -0.000007287 -0.000000981 -0.000000213 15 1 0.000010912 -0.000006980 -0.000013627 16 1 -0.000003719 0.000007451 -0.000005268 17 1 0.000000119 -0.000002390 0.000001468 18 1 -0.000001955 0.000001387 0.000000955 19 1 0.000001812 0.000001296 0.000004123 20 1 0.000017288 -0.000007089 0.000003928 21 1 -0.000007584 -0.000001566 0.000006490 22 1 0.000005306 -0.000000996 -0.000003508 23 1 -0.000002722 0.000002588 0.000002785 24 1 0.000010557 0.000000728 -0.000009445 25 1 -0.000004483 0.000004520 0.000005743 26 1 0.000004217 0.000000110 0.000002403 27 1 0.000000808 -0.000000762 0.000000482 28 1 -0.000010278 0.000002902 0.000003525 29 1 0.000006357 -0.000011405 -0.000000708 30 1 -0.000002343 0.000003022 0.000004890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042437 RMS 0.000010666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018625 RMS 0.000003972 Search for a local minimum. Step number 45 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 DE= -9.13D-08 DEPred=-2.36D-08 R= 3.87D+00 Trust test= 3.87D+00 RLast= 9.96D-03 DXMaxT set to 2.16D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 -1 1 1 0 -1 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00048 0.00131 0.00314 0.00481 0.00807 Eigenvalues --- 0.01889 0.01916 0.02090 0.02104 0.02133 Eigenvalues --- 0.02403 0.03510 0.03872 0.04056 0.04095 Eigenvalues --- 0.04399 0.05106 0.05414 0.05590 0.05909 Eigenvalues --- 0.05989 0.06196 0.06361 0.06498 0.06642 Eigenvalues --- 0.06914 0.07089 0.08283 0.08367 0.08961 Eigenvalues --- 0.08976 0.08987 0.09104 0.10014 0.10055 Eigenvalues --- 0.10122 0.10140 0.10150 0.10286 0.12126 Eigenvalues --- 0.12201 0.12629 0.12636 0.14849 0.16033 Eigenvalues --- 0.16240 0.17512 0.18877 0.19228 0.19350 Eigenvalues --- 0.23194 0.25022 0.25063 0.32217 0.33679 Eigenvalues --- 0.34647 0.36344 0.36845 0.37062 0.37190 Eigenvalues --- 0.37217 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37295 0.37933 Eigenvalues --- 0.38626 0.39526 0.41075 0.41952 0.42714 Eigenvalues --- 0.44914 0.44938 0.45221 0.45801 0.46715 Eigenvalues --- 0.46899 0.51202 0.53943 0.79490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-5.99789849D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.83743 -1.11312 -0.19166 0.71223 -0.24488 Iteration 1 RMS(Cart)= 0.00044711 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53296 0.00000 0.00001 -0.00001 0.00000 2.53297 R2 2.84633 0.00001 0.00001 0.00001 0.00002 2.84634 R3 2.80627 -0.00001 -0.00003 0.00002 0.00000 2.80627 R4 2.83370 0.00000 0.00002 -0.00001 0.00001 2.83372 R5 2.05682 0.00000 0.00000 0.00000 0.00001 2.05682 R6 2.90421 0.00002 0.00008 0.00001 0.00008 2.90429 R7 2.09402 0.00000 -0.00001 0.00000 -0.00001 2.09401 R8 2.09896 0.00000 -0.00002 0.00000 -0.00003 2.09893 R9 2.89935 0.00000 0.00002 0.00000 0.00002 2.89937 R10 2.09194 -0.00002 -0.00008 -0.00001 -0.00010 2.09185 R11 2.08762 0.00001 0.00003 0.00000 0.00003 2.08766 R12 2.90224 0.00000 0.00000 0.00000 0.00000 2.90223 R13 2.08801 0.00001 0.00001 0.00001 0.00002 2.08803 R14 2.09241 -0.00001 -0.00001 -0.00001 -0.00002 2.09239 R15 2.09466 0.00000 -0.00001 0.00000 -0.00002 2.09464 R16 2.09721 0.00000 0.00001 0.00000 0.00001 2.09722 R17 2.53298 -0.00001 -0.00001 -0.00001 -0.00002 2.53297 R18 2.84633 0.00000 0.00001 0.00001 0.00002 2.84635 R19 2.83371 0.00000 0.00002 -0.00001 0.00001 2.83372 R20 2.05684 0.00000 -0.00001 0.00000 -0.00001 2.05683 R21 2.90424 0.00002 0.00006 0.00001 0.00007 2.90431 R22 2.09406 0.00000 -0.00003 -0.00001 -0.00003 2.09403 R23 2.09895 0.00000 -0.00002 0.00000 -0.00002 2.09893 R24 2.89935 0.00000 0.00002 0.00000 0.00002 2.89937 R25 2.09194 -0.00002 -0.00008 -0.00001 -0.00009 2.09185 R26 2.08763 0.00001 0.00002 0.00000 0.00003 2.08766 R27 2.90222 0.00000 0.00000 0.00000 0.00000 2.90222 R28 2.08799 0.00001 0.00002 0.00001 0.00003 2.08802 R29 2.09242 -0.00001 -0.00002 -0.00001 -0.00003 2.09239 R30 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 R31 2.09721 0.00000 0.00001 0.00000 0.00001 2.09722 A1 2.15045 0.00000 -0.00001 -0.00003 -0.00003 2.15041 A2 2.12300 -0.00001 0.00000 -0.00001 0.00000 2.12300 A3 2.00951 0.00001 0.00000 0.00003 0.00004 2.00955 A4 2.15341 0.00000 0.00003 0.00002 0.00005 2.15346 A5 2.12032 0.00000 0.00000 -0.00001 -0.00001 2.12031 A6 2.00929 0.00000 -0.00003 -0.00001 -0.00004 2.00925 A7 1.96629 0.00000 0.00003 0.00001 0.00004 1.96633 A8 1.91886 0.00000 -0.00008 0.00001 -0.00007 1.91879 A9 1.89512 0.00000 0.00005 -0.00002 0.00003 1.89515 A10 1.91459 0.00000 -0.00003 0.00000 -0.00004 1.91455 A11 1.91672 0.00000 -0.00005 0.00000 -0.00005 1.91668 A12 1.84846 0.00000 0.00010 0.00000 0.00009 1.84855 A13 1.93341 0.00000 0.00000 0.00000 -0.00001 1.93340 A14 1.91278 0.00000 0.00001 0.00000 0.00002 1.91280 A15 1.92188 0.00000 -0.00013 0.00001 -0.00013 1.92175 A16 1.91377 0.00000 0.00006 0.00000 0.00006 1.91383 A17 1.92501 0.00000 -0.00006 -0.00001 -0.00006 1.92495 A18 1.85541 0.00000 0.00013 0.00000 0.00013 1.85554 A19 1.93605 0.00000 0.00000 -0.00001 -0.00001 1.93604 A20 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A21 1.91323 0.00000 -0.00002 0.00001 -0.00001 1.91322 A22 1.91991 0.00000 0.00000 0.00001 0.00000 1.91991 A23 1.91249 0.00000 0.00001 0.00001 0.00002 1.91251 A24 1.85541 0.00000 0.00002 -0.00002 0.00000 1.85541 A25 1.96117 0.00000 -0.00006 0.00000 -0.00006 1.96111 A26 1.91974 0.00000 0.00001 0.00002 0.00003 1.91977 A27 1.89429 0.00000 -0.00002 -0.00001 -0.00003 1.89426 A28 1.91693 0.00000 0.00005 0.00000 0.00005 1.91699 A29 1.92071 0.00000 -0.00002 -0.00001 -0.00003 1.92068 A30 1.84744 0.00000 0.00005 -0.00001 0.00004 1.84748 A31 2.12305 -0.00001 -0.00002 -0.00001 -0.00003 2.12302 A32 2.00961 0.00001 -0.00003 0.00003 -0.00001 2.00961 A33 2.15029 0.00000 0.00005 -0.00002 0.00003 2.15032 A34 2.15356 0.00000 -0.00003 0.00001 -0.00002 2.15354 A35 2.12028 0.00000 0.00001 0.00000 0.00001 2.12029 A36 2.00917 0.00000 0.00002 -0.00001 0.00001 2.00919 A37 1.96657 0.00000 -0.00008 -0.00001 -0.00010 1.96648 A38 1.91869 0.00000 -0.00002 0.00003 0.00001 1.91870 A39 1.89512 0.00000 0.00005 -0.00002 0.00003 1.89514 A40 1.91448 0.00000 0.00001 0.00001 0.00002 1.91450 A41 1.91671 0.00000 -0.00004 0.00000 -0.00004 1.91667 A42 1.84845 0.00000 0.00010 0.00000 0.00010 1.84855 A43 1.93354 0.00000 -0.00006 -0.00001 -0.00008 1.93346 A44 1.91277 0.00000 0.00001 0.00001 0.00002 1.91279 A45 1.92182 0.00000 -0.00010 0.00001 -0.00009 1.92173 A46 1.91377 0.00000 0.00006 0.00000 0.00006 1.91383 A47 1.92496 0.00000 -0.00003 0.00000 -0.00003 1.92493 A48 1.85539 0.00000 0.00014 0.00000 0.00014 1.85552 A49 1.93588 0.00000 0.00004 0.00000 0.00005 1.93593 A50 1.92512 0.00000 -0.00002 -0.00001 -0.00003 1.92509 A51 1.91323 0.00000 -0.00002 0.00001 -0.00001 1.91322 A52 1.91999 0.00000 -0.00003 0.00000 -0.00003 1.91997 A53 1.91248 0.00000 0.00001 0.00001 0.00002 1.91250 A54 1.85544 0.00000 0.00001 -0.00002 -0.00001 1.85543 A55 1.96085 0.00000 0.00005 0.00002 0.00008 1.96092 A56 1.91992 0.00000 -0.00005 0.00000 -0.00005 1.91988 A57 1.89431 0.00000 -0.00003 -0.00001 -0.00004 1.89427 A58 1.91704 0.00000 0.00001 0.00000 0.00001 1.91705 A59 1.92073 0.00000 -0.00003 -0.00001 -0.00004 1.92070 A60 1.84747 0.00000 0.00004 -0.00001 0.00003 1.84749 D1 -0.02822 0.00000 0.00013 -0.00007 0.00006 -0.02817 D2 3.13419 0.00000 0.00007 -0.00004 0.00003 3.13423 D3 3.13771 0.00000 0.00004 -0.00004 0.00000 3.13771 D4 0.01694 0.00000 -0.00002 -0.00001 -0.00002 0.01692 D5 0.28433 0.00000 0.00016 0.00013 0.00029 0.28462 D6 2.42570 0.00000 0.00019 0.00015 0.00034 2.42604 D7 -1.84383 0.00000 0.00024 0.00014 0.00038 -1.84344 D8 -2.88015 0.00000 0.00024 0.00010 0.00034 -2.87980 D9 -0.73878 0.00000 0.00027 0.00012 0.00039 -0.73839 D10 1.27488 0.00000 0.00032 0.00012 0.00044 1.27531 D11 -1.65330 0.00000 0.00124 -0.00082 0.00042 -1.65287 D12 1.51073 0.00000 0.00119 -0.00079 0.00040 1.51113 D13 1.51079 0.00000 0.00116 -0.00079 0.00037 1.51116 D14 -1.60837 0.00000 0.00111 -0.00076 0.00035 -1.60802 D15 0.27743 0.00000 -0.00033 -0.00003 -0.00036 0.27706 D16 2.41870 0.00000 -0.00042 -0.00002 -0.00044 2.41827 D17 -1.84961 0.00000 -0.00032 -0.00003 -0.00035 -1.84996 D18 -2.88378 0.00000 -0.00028 -0.00006 -0.00034 -2.88412 D19 -0.74250 0.00000 -0.00036 -0.00005 -0.00041 -0.74292 D20 1.27236 0.00000 -0.00027 -0.00006 -0.00033 1.27204 D21 -0.77185 0.00000 0.00026 0.00006 0.00032 -0.77153 D22 1.34210 0.00000 0.00034 0.00006 0.00040 1.34250 D23 -2.90600 0.00000 0.00043 0.00007 0.00049 -2.90551 D24 -2.91552 0.00000 0.00037 0.00004 0.00041 -2.91511 D25 -0.80157 0.00000 0.00045 0.00004 0.00049 -0.80108 D26 1.23351 0.00000 0.00054 0.00005 0.00059 1.23410 D27 1.34292 0.00000 0.00030 0.00005 0.00035 1.34327 D28 -2.82632 0.00000 0.00038 0.00005 0.00043 -2.82589 D29 -0.79123 0.00000 0.00047 0.00006 0.00052 -0.79071 D30 1.04061 0.00000 0.00003 0.00000 0.00003 1.04064 D31 -3.11093 0.00000 0.00003 0.00000 0.00002 -3.11091 D32 -1.07374 0.00000 0.00004 -0.00002 0.00002 -1.07372 D33 -1.07275 0.00000 -0.00002 -0.00001 -0.00003 -1.07278 D34 1.05889 0.00000 -0.00003 -0.00001 -0.00003 1.05886 D35 3.09608 0.00000 -0.00002 -0.00002 -0.00004 3.09605 D36 -3.11024 0.00000 -0.00018 0.00000 -0.00018 -3.11043 D37 -0.97861 0.00000 -0.00018 0.00000 -0.00018 -0.97879 D38 1.05859 0.00000 -0.00017 -0.00002 -0.00019 1.05840 D39 -0.77976 0.00000 -0.00024 -0.00010 -0.00033 -0.78010 D40 -2.92271 0.00000 -0.00025 -0.00012 -0.00037 -2.92308 D41 1.33331 0.00000 -0.00032 -0.00011 -0.00043 1.33288 D42 -2.91439 0.00000 -0.00024 -0.00009 -0.00033 -2.91472 D43 1.22585 0.00000 -0.00025 -0.00012 -0.00037 1.22549 D44 -0.80131 0.00000 -0.00032 -0.00011 -0.00043 -0.80174 D45 1.33503 0.00000 -0.00026 -0.00008 -0.00034 1.33469 D46 -0.80792 0.00000 -0.00028 -0.00010 -0.00038 -0.80829 D47 -2.83508 0.00000 -0.00035 -0.00009 -0.00044 -2.83553 D48 3.13768 0.00000 0.00005 -0.00004 0.00000 3.13768 D49 0.01699 0.00000 -0.00003 -0.00001 -0.00005 0.01694 D50 -0.02819 0.00000 0.00011 -0.00008 0.00003 -0.02816 D51 3.13430 0.00000 0.00002 -0.00005 -0.00002 3.13428 D52 -2.87822 0.00000 -0.00044 -0.00006 -0.00050 -2.87871 D53 -0.73681 0.00000 -0.00042 -0.00004 -0.00046 -0.73728 D54 1.27699 0.00000 -0.00042 -0.00006 -0.00048 1.27651 D55 0.28621 0.00000 -0.00049 -0.00002 -0.00052 0.28569 D56 2.42761 0.00000 -0.00048 -0.00001 -0.00049 2.42712 D57 -1.84178 0.00000 -0.00048 -0.00002 -0.00050 -1.84228 D58 0.27553 0.00000 0.00036 0.00014 0.00050 0.27603 D59 2.41674 0.00000 0.00031 0.00015 0.00046 2.41720 D60 -1.85168 0.00000 0.00044 0.00015 0.00060 -1.85109 D61 -2.88575 0.00000 0.00044 0.00011 0.00055 -2.88520 D62 -0.74453 0.00000 0.00038 0.00013 0.00051 -0.74403 D63 1.27022 0.00000 0.00052 0.00013 0.00064 1.27087 D64 -0.77009 0.00000 -0.00041 -0.00009 -0.00050 -0.77058 D65 1.34394 0.00000 -0.00037 -0.00010 -0.00046 1.34348 D66 -2.90423 0.00000 -0.00025 -0.00008 -0.00034 -2.90457 D67 -2.91366 0.00000 -0.00034 -0.00012 -0.00045 -2.91411 D68 -0.79963 0.00000 -0.00029 -0.00012 -0.00042 -0.80005 D69 1.23538 0.00000 -0.00018 -0.00011 -0.00030 1.23509 D70 1.34487 0.00000 -0.00044 -0.00012 -0.00056 1.34431 D71 -2.82429 0.00000 -0.00040 -0.00013 -0.00052 -2.82481 D72 -0.78928 0.00000 -0.00028 -0.00011 -0.00040 -0.78967 D73 1.04069 0.00000 0.00005 -0.00001 0.00004 1.04073 D74 -3.11081 0.00000 0.00003 -0.00001 0.00002 -3.11079 D75 -1.07354 0.00000 0.00002 -0.00004 -0.00002 -1.07355 D76 -1.07275 0.00000 0.00003 -0.00001 0.00003 -1.07272 D77 1.05894 0.00000 0.00002 -0.00001 0.00001 1.05895 D78 3.09621 0.00000 0.00001 -0.00004 -0.00003 3.09618 D79 -3.11018 0.00000 -0.00015 -0.00001 -0.00016 -3.11034 D80 -0.97850 0.00000 -0.00016 -0.00001 -0.00018 -0.97867 D81 1.05877 -0.00001 -0.00017 -0.00004 -0.00021 1.05856 D82 -0.78161 0.00000 0.00039 0.00006 0.00045 -0.78116 D83 -2.92463 0.00000 0.00041 0.00004 0.00045 -2.92419 D84 1.33128 0.00000 0.00037 0.00006 0.00043 1.33170 D85 -2.91628 0.00000 0.00040 0.00007 0.00047 -2.91581 D86 1.22388 0.00000 0.00042 0.00005 0.00047 1.22435 D87 -0.80339 0.00000 0.00038 0.00007 0.00045 -0.80295 D88 1.33306 0.00000 0.00040 0.00009 0.00048 1.33355 D89 -0.80996 0.00000 0.00041 0.00007 0.00048 -0.80948 D90 -2.83724 0.00000 0.00037 0.00009 0.00046 -2.83678 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001865 0.001800 NO RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-1.656134D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796070 0.184410 0.006307 2 6 0 -0.570675 0.247974 0.545756 3 6 0 0.239418 1.508362 0.607266 4 6 0 -0.604843 2.767771 0.356025 5 6 0 -1.556321 2.557647 -0.829114 6 6 0 -2.508452 1.381610 -0.566341 7 6 0 -2.562546 -1.086724 -0.038370 8 6 0 -2.537893 -1.885218 -1.114680 9 6 0 -3.292111 -3.178453 -1.200227 10 6 0 -4.377268 -3.303977 -0.119154 11 6 0 -3.842172 -2.848302 1.244683 12 6 0 -3.379857 -1.384725 1.191223 13 1 0 -0.084540 -0.634346 0.957886 14 1 0 0.742792 1.586379 1.591350 15 1 0 -1.189336 3.010179 1.264301 16 1 0 -2.136618 3.477819 -1.022571 17 1 0 -3.027318 1.100849 -1.504734 18 1 0 -1.941911 -1.639068 -1.991547 19 1 0 -3.750775 -3.282644 -2.203565 20 1 0 -5.253700 -2.688738 -0.399696 21 1 0 -4.618185 -2.971468 2.021539 22 1 0 -2.797200 -1.140774 2.102050 23 1 0 1.052627 1.443613 -0.146506 24 1 0 0.053307 3.635304 0.169805 25 1 0 -0.969096 2.361645 -1.747121 26 1 0 -3.306457 1.688933 0.141047 27 1 0 -4.258912 -0.707396 1.203195 28 1 0 -2.994962 -3.494238 1.546342 29 1 0 -4.736292 -4.347119 -0.060741 30 1 0 -2.569257 -4.016611 -1.107283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340387 0.000000 3 C 2.501442 1.499537 0.000000 4 C 2.866196 2.527162 1.536884 0.000000 5 C 2.527382 2.862928 2.527621 1.534281 0.000000 6 C 1.506220 2.505368 2.990688 2.529018 1.535795 7 C 1.485014 2.467828 3.873283 4.341116 3.862539 8 C 2.467848 3.343277 4.711151 5.248806 4.558956 9 C 3.873334 4.711165 6.140437 6.708273 6.004460 10 C 4.341333 5.248677 6.708210 7.164015 6.543731 11 C 3.862313 4.558302 6.003849 6.542958 6.224953 12 C 2.524797 3.312679 4.670130 5.063743 4.790548 13 H 2.122546 1.088424 2.195241 3.493903 3.943137 14 H 3.305101 2.147042 1.108103 2.176657 3.476769 15 H 3.152085 2.920415 2.174508 1.106958 2.172981 16 H 3.467147 3.917107 3.490083 2.179685 1.104938 17 H 2.153852 3.311646 3.911288 3.479862 2.177741 18 H 2.708831 3.446610 4.627995 5.169050 4.371767 19 H 4.552458 5.489724 6.839309 7.283949 6.388564 20 H 4.513870 5.607929 6.985983 7.208084 6.432694 21 H 4.688823 5.378204 6.757614 7.198591 6.933422 22 H 2.674044 3.050915 4.298063 4.809548 4.879530 23 H 3.118336 2.131641 1.110709 2.180170 2.917814 24 H 3.918621 3.464779 2.179424 1.104741 2.179469 25 H 2.915261 3.143824 2.780600 2.172750 1.107244 26 H 2.136121 3.118439 3.580949 2.916989 2.181479 27 H 2.879836 3.866271 5.049722 5.113385 4.700509 28 H 4.164313 4.569736 6.030678 6.807517 6.658662 29 H 5.402237 6.231780 7.713014 8.237975 7.640576 30 H 4.414350 4.991348 6.430681 7.213047 6.657649 6 7 8 9 10 6 C 0.000000 7 C 2.524748 0.000000 8 C 3.312658 1.340389 0.000000 9 C 4.670129 2.501501 1.499541 0.000000 10 C 5.064303 2.866348 2.527301 1.536893 0.000000 11 C 4.790696 2.527217 2.862739 2.527677 1.534281 12 C 3.391311 1.506221 2.505312 2.990685 2.528921 13 H 3.501814 2.708817 3.446615 4.628007 5.168603 14 H 3.907447 4.552661 5.489761 6.839369 7.283983 15 H 2.782724 4.513012 5.607412 6.985323 7.207317 16 H 2.177270 4.688830 5.378817 6.758158 7.199266 17 H 1.108436 2.674268 3.050946 4.298287 4.810892 18 H 3.387724 2.122539 1.088430 2.195208 3.494101 19 H 5.096973 3.304848 2.146987 1.108113 2.176630 20 H 4.912421 3.152667 2.921036 2.174512 1.106957 21 H 5.486108 3.467151 3.917069 3.490142 2.179718 22 H 3.683219 2.153922 3.311916 3.911791 3.479915 23 H 3.586279 4.414044 4.991024 6.430442 7.212775 24 H 3.490510 5.402182 6.232205 7.713371 8.238149 25 H 2.173553 4.165353 4.571318 6.032262 6.809198 26 H 1.109801 2.879213 3.865501 5.048829 5.113071 27 H 3.249509 2.136125 3.117967 3.580121 2.916307 28 H 5.336104 2.914519 3.143071 2.780586 2.172751 29 H 6.167433 3.918653 3.464780 2.179418 1.104742 30 H 5.425597 3.118791 2.131637 1.110705 2.180172 11 12 13 14 15 11 C 0.000000 12 C 1.535790 0.000000 13 H 4.370773 3.387718 0.000000 14 H 6.388151 5.097430 2.453033 0.000000 15 H 6.431153 4.911101 3.820606 2.422248 0.000000 16 H 6.933194 5.485515 5.004312 4.324480 2.519090 17 H 4.880479 3.683823 4.211335 4.902571 3.832920 18 H 3.942896 3.501772 3.627457 5.517996 5.725592 19 H 3.476697 3.906951 5.518110 7.635503 7.628020 20 H 2.172982 2.782581 5.725711 7.628813 7.194830 21 H 1.104930 2.177299 5.210320 7.049759 6.936175 22 H 2.177774 1.108425 2.987324 4.497745 4.529620 23 H 6.656952 5.425490 2.613570 1.771023 3.077483 24 H 7.639847 6.166896 4.343960 2.587329 1.769989 25 H 6.659505 5.336753 4.132247 3.831055 3.088327 26 H 4.700161 3.248944 4.055319 4.302361 2.736712 27 H 2.181484 1.109800 4.182212 5.516258 4.821452 28 H 1.107247 2.173545 4.122599 6.307574 6.756276 29 H 2.179457 3.490430 6.038301 8.243552 8.274446 30 H 2.918391 3.587064 4.677441 7.045976 7.543498 16 17 18 19 20 16 H 0.000000 17 H 2.583760 0.000000 18 H 5.211464 2.987012 0.000000 19 H 7.050115 4.497418 2.453219 0.000000 20 H 6.937622 4.531981 3.821484 2.421870 0.000000 21 H 7.551033 5.616870 5.004258 4.324435 2.519166 22 H 5.615249 4.252848 4.211573 4.902574 3.832664 23 H 3.882882 4.313725 4.677003 7.045685 7.543884 24 H 2.498466 4.326406 6.039150 8.243902 8.275394 25 H 1.770290 2.425827 4.124538 6.309047 6.758679 26 H 2.433648 1.769847 4.181571 5.514636 4.821634 27 H 5.193669 3.481301 4.054983 4.300712 2.735795 28 H 7.479683 5.515880 4.131250 3.831166 3.088331 29 H 8.301390 5.889487 4.343975 2.587672 1.769980 30 H 7.507386 5.153270 2.613082 1.771025 3.077363 21 22 23 24 25 21 H 0.000000 22 H 2.583391 0.000000 23 H 7.506762 5.153274 0.000000 24 H 8.300674 5.888113 2.429444 0.000000 25 H 7.480692 5.515888 2.737173 2.518357 0.000000 26 H 5.193864 3.480247 4.375441 3.882937 3.079120 27 H 2.434089 1.769847 5.887358 6.206623 5.380174 28 H 1.770297 2.426255 6.605383 7.875097 7.017293 29 H 2.498451 4.326476 8.188500 9.311953 7.876748 30 H 3.883292 4.315346 6.622325 8.189053 6.606970 26 27 28 29 30 26 H 0.000000 27 H 2.788857 0.000000 28 H 5.379326 3.079254 0.000000 29 H 6.206373 3.882397 2.518403 0.000000 30 H 5.886853 4.375403 2.737850 2.429100 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742351 -0.015621 -0.087835 2 6 0 1.427372 -0.869866 -0.860914 3 6 0 2.925219 -0.932028 -0.895608 4 6 0 3.575457 -0.214823 0.298050 5 6 0 2.897459 1.137183 0.555756 6 6 0 1.403047 0.952661 0.858003 7 6 0 -0.742327 0.015944 -0.087661 8 6 0 -1.427567 0.869911 -0.860856 9 6 0 -2.925422 0.932099 -0.895290 10 6 0 -3.575705 0.214111 0.297885 11 6 0 -2.896991 -1.137546 0.555543 12 6 0 -1.402877 -0.952011 0.858615 13 1 0 0.920521 -1.562761 -1.529991 14 1 0 3.259038 -1.988281 -0.923655 15 1 0 3.495188 -0.849747 1.201258 16 1 0 3.391085 1.659730 1.394902 17 1 0 0.887401 1.933043 0.818115 18 1 0 -0.920880 1.562569 -1.530312 19 1 0 -3.259153 1.988412 -0.922513 20 1 0 -3.496263 0.848837 1.201304 21 1 0 -3.390711 -1.660711 1.394238 22 1 0 -0.886646 -1.932118 0.819866 23 1 0 3.276505 -0.476276 -1.845641 24 1 0 4.655379 -0.072856 0.113481 25 1 0 3.018938 1.789032 -0.330993 26 1 0 1.267696 0.580899 1.894888 27 1 0 -1.268382 -0.579287 1.895265 28 1 0 -3.017522 -1.789173 -0.331502 29 1 0 -4.655455 0.071506 0.112793 30 1 0 -3.276835 0.477099 -1.845632 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2831639 0.4697388 0.4551160 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6978634427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000004 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.153935726941E-01 A.U. after 8 cycles NFock= 7 Conv=0.35D-08 -V/T= 0.9996 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 -0.000004190 0.000001958 -0.000006851 2 6 -0.000003714 -0.000003078 0.000001222 3 6 0.000000812 -0.000000542 -0.000002485 4 6 -0.000004894 0.000001025 0.000001409 5 6 0.000007616 -0.000009297 0.000002043 6 6 -0.000003604 0.000002564 0.000004472 7 6 0.000000886 -0.000001809 0.000006515 8 6 0.000001656 0.000005632 0.000000638 9 6 0.000000432 -0.000000162 0.000000220 10 6 -0.000002211 0.000003617 0.000001002 11 6 0.000009987 -0.000000764 -0.000009881 12 6 -0.000005477 0.000002130 -0.000001925 13 1 0.000000263 -0.000001255 -0.000001858 14 1 -0.000000178 0.000001196 -0.000000039 15 1 0.000001638 -0.000000520 -0.000000645 16 1 -0.000001125 0.000003383 -0.000003534 17 1 0.000000983 -0.000001292 0.000000277 18 1 0.000000194 0.000001033 0.000000271 19 1 0.000000639 -0.000002970 0.000000470 20 1 0.000001552 -0.000000445 0.000000587 21 1 -0.000003250 -0.000000991 0.000003090 22 1 0.000003656 -0.000001627 -0.000002141 23 1 0.000001417 -0.000000514 0.000003067 24 1 0.000000640 0.000002190 -0.000000680 25 1 -0.000002884 0.000002710 0.000000431 26 1 0.000002444 -0.000000785 -0.000001817 27 1 0.000002742 -0.000000984 0.000002570 28 1 -0.000004622 0.000000768 0.000004712 29 1 -0.000001483 -0.000002041 -0.000000290 30 1 0.000000073 0.000000868 -0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009987 RMS 0.000003083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006097 RMS 0.000001474 Search for a local minimum. Step number 46 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 DE= -3.17D-08 DEPred=-1.66D-08 R= 1.92D+00 Trust test= 1.92D+00 RLast= 3.57D-03 DXMaxT set to 2.16D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 1 1 0 -1 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00053 0.00129 0.00217 0.00379 0.00788 Eigenvalues --- 0.01882 0.01889 0.02097 0.02133 0.02146 Eigenvalues --- 0.02390 0.03517 0.04043 0.04049 0.04243 Eigenvalues --- 0.04400 0.05127 0.05414 0.05590 0.05914 Eigenvalues --- 0.06003 0.06153 0.06196 0.06498 0.06695 Eigenvalues --- 0.06914 0.07089 0.08291 0.08367 0.08961 Eigenvalues --- 0.08986 0.09028 0.09088 0.10028 0.10055 Eigenvalues --- 0.10106 0.10121 0.10140 0.10285 0.11997 Eigenvalues --- 0.12201 0.12634 0.12660 0.14914 0.16036 Eigenvalues --- 0.16201 0.17476 0.18877 0.19187 0.19350 Eigenvalues --- 0.23193 0.24528 0.25030 0.32160 0.33682 Eigenvalues --- 0.34645 0.35639 0.36427 0.36862 0.37112 Eigenvalues --- 0.37214 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37296 0.37692 Eigenvalues --- 0.38035 0.38625 0.41155 0.41943 0.42722 Eigenvalues --- 0.44880 0.44939 0.45213 0.45803 0.46716 Eigenvalues --- 0.46948 0.51445 0.52893 0.79755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.15628592D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.89647 -1.18598 0.18871 0.30389 -0.20310 Iteration 1 RMS(Cart)= 0.00089686 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53297 0.00000 0.00000 0.00001 0.00001 2.53297 R2 2.84634 0.00000 0.00001 -0.00001 0.00001 2.84635 R3 2.80627 0.00000 0.00000 -0.00001 0.00000 2.80627 R4 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R5 2.05682 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.90429 0.00000 0.00004 0.00000 0.00004 2.90433 R7 2.09401 0.00000 -0.00001 0.00000 -0.00001 2.09400 R8 2.09893 0.00000 -0.00001 0.00000 -0.00001 2.09892 R9 2.89937 0.00000 0.00001 0.00000 0.00000 2.89937 R10 2.09185 0.00000 -0.00006 0.00001 -0.00004 2.09180 R11 2.08766 0.00000 0.00003 -0.00001 0.00002 2.08768 R12 2.90223 0.00000 0.00000 -0.00001 -0.00001 2.90223 R13 2.08803 0.00000 0.00002 0.00000 0.00002 2.08805 R14 2.09239 0.00000 -0.00003 0.00001 -0.00002 2.09237 R15 2.09464 0.00000 -0.00001 0.00000 -0.00001 2.09463 R16 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 R17 2.53297 0.00000 0.00000 0.00001 0.00000 2.53297 R18 2.84635 0.00000 0.00001 -0.00001 0.00001 2.84635 R19 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R20 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R21 2.90431 0.00000 0.00003 0.00000 0.00003 2.90434 R22 2.09403 0.00000 -0.00002 0.00000 -0.00002 2.09401 R23 2.09893 0.00000 -0.00001 0.00000 -0.00001 2.09892 R24 2.89937 0.00000 0.00001 0.00000 0.00000 2.89938 R25 2.09185 0.00000 -0.00006 0.00001 -0.00004 2.09180 R26 2.08766 0.00000 0.00002 -0.00001 0.00002 2.08768 R27 2.90222 0.00000 0.00000 -0.00001 0.00000 2.90222 R28 2.08802 0.00000 0.00003 0.00000 0.00003 2.08804 R29 2.09239 0.00000 -0.00003 0.00001 -0.00002 2.09237 R30 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 R31 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A1 2.15041 0.00000 -0.00002 0.00001 -0.00001 2.15040 A2 2.12300 -0.00001 -0.00002 0.00001 -0.00002 2.12298 A3 2.00955 0.00000 0.00004 -0.00001 0.00003 2.00957 A4 2.15346 0.00000 0.00002 -0.00001 0.00002 2.15348 A5 2.12031 0.00000 -0.00001 0.00001 -0.00001 2.12030 A6 2.00925 0.00000 -0.00001 0.00000 -0.00001 2.00923 A7 1.96633 0.00000 0.00001 0.00000 0.00001 1.96634 A8 1.91879 0.00000 -0.00001 0.00000 -0.00001 1.91878 A9 1.89515 0.00000 0.00001 0.00000 0.00001 1.89516 A10 1.91455 0.00000 -0.00001 -0.00001 -0.00002 1.91453 A11 1.91668 0.00000 -0.00001 0.00000 -0.00001 1.91667 A12 1.84855 0.00000 0.00002 0.00000 0.00002 1.84858 A13 1.93340 0.00000 -0.00002 0.00001 -0.00001 1.93340 A14 1.91280 0.00000 0.00001 -0.00001 0.00000 1.91280 A15 1.92175 0.00000 -0.00004 0.00000 -0.00004 1.92171 A16 1.91383 0.00000 0.00003 0.00000 0.00003 1.91385 A17 1.92495 0.00000 -0.00003 0.00000 -0.00003 1.92492 A18 1.85554 0.00000 0.00005 0.00000 0.00005 1.85559 A19 1.93604 0.00000 -0.00001 0.00000 -0.00001 1.93603 A20 1.92504 0.00000 0.00000 0.00000 0.00000 1.92504 A21 1.91322 0.00000 0.00002 0.00000 0.00002 1.91324 A22 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A23 1.91251 0.00000 0.00002 0.00000 0.00002 1.91253 A24 1.85541 0.00000 -0.00003 0.00000 -0.00003 1.85538 A25 1.96111 0.00000 -0.00002 -0.00001 -0.00003 1.96108 A26 1.91977 0.00000 0.00000 0.00001 0.00001 1.91978 A27 1.89426 0.00000 -0.00001 -0.00001 -0.00002 1.89425 A28 1.91699 0.00000 0.00002 0.00000 0.00002 1.91700 A29 1.92068 0.00000 -0.00001 0.00001 0.00001 1.92069 A30 1.84748 0.00000 0.00002 -0.00001 0.00001 1.84749 A31 2.12302 -0.00001 -0.00003 0.00000 -0.00003 2.12300 A32 2.00961 0.00000 0.00002 -0.00002 0.00000 2.00961 A33 2.15032 0.00000 0.00001 0.00002 0.00002 2.15035 A34 2.15354 0.00000 0.00000 -0.00002 -0.00002 2.15352 A35 2.12029 0.00000 0.00000 0.00001 0.00000 2.12029 A36 2.00919 0.00000 0.00001 0.00001 0.00001 2.00920 A37 1.96648 0.00000 -0.00004 -0.00001 -0.00005 1.96642 A38 1.91870 0.00000 0.00002 0.00001 0.00003 1.91873 A39 1.89514 0.00000 0.00001 0.00000 0.00001 1.89515 A40 1.91450 0.00000 0.00001 0.00000 0.00001 1.91450 A41 1.91667 0.00000 -0.00001 0.00000 -0.00001 1.91666 A42 1.84855 0.00000 0.00002 0.00000 0.00002 1.84857 A43 1.93346 0.00000 -0.00004 0.00000 -0.00004 1.93342 A44 1.91279 0.00000 0.00001 -0.00001 0.00001 1.91280 A45 1.92173 0.00000 -0.00004 0.00000 -0.00003 1.92170 A46 1.91383 0.00000 0.00003 0.00000 0.00002 1.91385 A47 1.92493 0.00000 -0.00002 0.00001 -0.00001 1.92491 A48 1.85552 0.00000 0.00006 0.00000 0.00006 1.85558 A49 1.93593 0.00000 0.00002 0.00001 0.00003 1.93596 A50 1.92509 0.00000 -0.00002 0.00000 -0.00002 1.92507 A51 1.91322 0.00000 0.00002 0.00000 0.00002 1.91324 A52 1.91997 0.00000 -0.00001 -0.00001 -0.00002 1.91995 A53 1.91250 0.00000 0.00003 0.00000 0.00003 1.91253 A54 1.85543 0.00000 -0.00004 0.00000 -0.00004 1.85539 A55 1.96092 0.00000 0.00003 0.00001 0.00004 1.96097 A56 1.91988 0.00000 -0.00003 0.00000 -0.00003 1.91985 A57 1.89427 0.00000 -0.00001 -0.00001 -0.00002 1.89425 A58 1.91705 0.00000 0.00000 -0.00001 0.00000 1.91704 A59 1.92070 0.00000 -0.00001 0.00001 0.00000 1.92070 A60 1.84749 0.00000 0.00002 -0.00001 0.00001 1.84750 D1 -0.02817 0.00000 0.00001 -0.00001 0.00000 -0.02816 D2 3.13423 0.00000 0.00003 0.00000 0.00003 3.13426 D3 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D4 0.01692 0.00000 0.00002 0.00001 0.00003 0.01695 D5 0.28462 0.00000 0.00010 0.00003 0.00013 0.28476 D6 2.42604 0.00000 0.00011 0.00003 0.00014 2.42618 D7 -1.84344 0.00000 0.00013 0.00003 0.00015 -1.84329 D8 -2.87980 0.00000 0.00011 0.00002 0.00014 -2.87967 D9 -0.73839 0.00000 0.00012 0.00002 0.00015 -0.73825 D10 1.27531 0.00000 0.00014 0.00002 0.00016 1.27547 D11 -1.65287 0.00000 -0.00062 -0.00087 -0.00149 -1.65436 D12 1.51113 0.00000 -0.00062 -0.00086 -0.00148 1.50966 D13 1.51116 0.00000 -0.00063 -0.00086 -0.00149 1.50967 D14 -1.60802 0.00000 -0.00064 -0.00085 -0.00148 -1.60950 D15 0.27706 0.00000 -0.00010 -0.00002 -0.00013 0.27694 D16 2.41827 0.00000 -0.00013 -0.00003 -0.00016 2.41811 D17 -1.84996 0.00000 -0.00010 -0.00003 -0.00013 -1.85009 D18 -2.88412 0.00000 -0.00012 -0.00003 -0.00016 -2.88428 D19 -0.74292 0.00000 -0.00015 -0.00004 -0.00019 -0.74310 D20 1.27204 0.00000 -0.00012 -0.00004 -0.00016 1.27188 D21 -0.77153 0.00000 0.00008 0.00003 0.00011 -0.77141 D22 1.34250 0.00000 0.00011 0.00003 0.00014 1.34264 D23 -2.90551 0.00000 0.00016 0.00002 0.00018 -2.90533 D24 -2.91511 0.00000 0.00011 0.00003 0.00014 -2.91497 D25 -0.80108 0.00000 0.00014 0.00003 0.00017 -0.80091 D26 1.23410 0.00000 0.00018 0.00002 0.00020 1.23430 D27 1.34327 0.00000 0.00009 0.00004 0.00013 1.34340 D28 -2.82589 0.00000 0.00012 0.00003 0.00015 -2.82573 D29 -0.79071 0.00000 0.00017 0.00002 0.00019 -0.79052 D30 1.04064 0.00000 0.00003 0.00000 0.00003 1.04067 D31 -3.11091 0.00000 0.00003 0.00000 0.00003 -3.11088 D32 -1.07372 0.00000 0.00000 0.00000 0.00000 -1.07372 D33 -1.07278 0.00000 0.00001 0.00000 0.00002 -1.07276 D34 1.05886 0.00000 0.00001 0.00001 0.00001 1.05887 D35 3.09605 0.00000 -0.00002 0.00000 -0.00002 3.09603 D36 -3.11043 0.00000 -0.00005 0.00001 -0.00005 -3.11047 D37 -0.97879 0.00000 -0.00006 0.00001 -0.00005 -0.97884 D38 1.05840 0.00000 -0.00009 0.00001 -0.00008 1.05832 D39 -0.78010 0.00000 -0.00013 -0.00002 -0.00015 -0.78025 D40 -2.92308 0.00000 -0.00013 -0.00003 -0.00016 -2.92323 D41 1.33288 0.00000 -0.00016 -0.00003 -0.00019 1.33269 D42 -2.91472 0.00000 -0.00012 -0.00003 -0.00015 -2.91487 D43 1.22549 0.00000 -0.00012 -0.00004 -0.00015 1.22533 D44 -0.80174 0.00000 -0.00015 -0.00003 -0.00018 -0.80193 D45 1.33469 0.00000 -0.00009 -0.00003 -0.00012 1.33456 D46 -0.80829 0.00000 -0.00009 -0.00003 -0.00013 -0.80842 D47 -2.83553 0.00000 -0.00012 -0.00003 -0.00016 -2.83568 D48 3.13768 0.00000 -0.00001 0.00000 -0.00001 3.13768 D49 0.01694 0.00000 0.00000 0.00001 0.00001 0.01695 D50 -0.02816 0.00000 0.00000 -0.00002 -0.00002 -0.02818 D51 3.13428 0.00000 0.00001 -0.00001 0.00000 3.13428 D52 -2.87871 0.00000 -0.00020 -0.00010 -0.00029 -2.87901 D53 -0.73728 0.00000 -0.00019 -0.00010 -0.00029 -0.73757 D54 1.27651 0.00000 -0.00020 -0.00011 -0.00031 1.27620 D55 0.28569 0.00000 -0.00020 -0.00008 -0.00028 0.28541 D56 2.42712 0.00000 -0.00019 -0.00008 -0.00028 2.42685 D57 -1.84228 0.00000 -0.00020 -0.00010 -0.00030 -1.84257 D58 0.27603 0.00000 0.00022 0.00009 0.00031 0.27635 D59 2.41720 0.00000 0.00021 0.00009 0.00030 2.41751 D60 -1.85109 0.00000 0.00025 0.00010 0.00035 -1.85073 D61 -2.88520 0.00000 0.00021 0.00009 0.00030 -2.88490 D62 -0.74403 0.00000 0.00020 0.00009 0.00029 -0.74374 D63 1.27087 0.00000 0.00024 0.00010 0.00034 1.27121 D64 -0.77058 0.00000 -0.00022 -0.00007 -0.00029 -0.77087 D65 1.34348 0.00000 -0.00020 -0.00008 -0.00028 1.34320 D66 -2.90457 0.00000 -0.00014 -0.00008 -0.00023 -2.90479 D67 -2.91411 0.00000 -0.00021 -0.00008 -0.00029 -2.91441 D68 -0.80005 0.00000 -0.00019 -0.00009 -0.00028 -0.80033 D69 1.23509 0.00000 -0.00014 -0.00009 -0.00023 1.23486 D70 1.34431 0.00000 -0.00024 -0.00008 -0.00032 1.34399 D71 -2.82481 0.00000 -0.00022 -0.00009 -0.00031 -2.82513 D72 -0.78967 0.00000 -0.00016 -0.00009 -0.00026 -0.78993 D73 1.04073 0.00000 0.00003 -0.00002 0.00001 1.04074 D74 -3.11079 0.00000 0.00001 -0.00002 -0.00001 -3.11079 D75 -1.07355 0.00000 -0.00003 -0.00002 -0.00005 -1.07361 D76 -1.07272 0.00000 0.00002 -0.00001 0.00001 -1.07271 D77 1.05895 0.00000 0.00000 -0.00001 0.00000 1.05894 D78 3.09618 0.00000 -0.00004 -0.00001 -0.00005 3.09613 D79 -3.11034 0.00000 -0.00006 -0.00001 -0.00006 -3.11040 D80 -0.97867 0.00000 -0.00007 -0.00001 -0.00008 -0.97875 D81 1.05856 0.00000 -0.00012 -0.00001 -0.00013 1.05844 D82 -0.78116 0.00000 0.00017 0.00009 0.00027 -0.78089 D83 -2.92419 0.00000 0.00018 0.00009 0.00027 -2.92391 D84 1.33170 0.00000 0.00017 0.00010 0.00027 1.33197 D85 -2.91581 0.00000 0.00019 0.00009 0.00028 -2.91553 D86 1.22435 0.00000 0.00020 0.00009 0.00029 1.22463 D87 -0.80295 0.00000 0.00018 0.00010 0.00028 -0.80266 D88 1.33355 0.00000 0.00023 0.00010 0.00033 1.33387 D89 -0.80948 0.00000 0.00024 0.00010 0.00033 -0.80915 D90 -2.83678 0.00000 0.00022 0.00011 0.00033 -2.83645 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002974 0.001800 NO RMS Displacement 0.000897 0.001200 YES Predicted change in Energy=-6.203995D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796150 0.184448 0.006404 2 6 0 -0.571068 0.248204 0.546550 3 6 0 0.238995 1.508610 0.608129 4 6 0 -0.605078 2.767955 0.355806 5 6 0 -1.555845 2.557318 -0.829815 6 6 0 -2.508197 1.381461 -0.567056 7 6 0 -2.562567 -1.086720 -0.038293 8 6 0 -2.538583 -1.884724 -1.114983 9 6 0 -3.292761 -3.177982 -1.200575 10 6 0 -4.377444 -3.303800 -0.119038 11 6 0 -3.841576 -2.848823 1.244731 12 6 0 -3.379020 -1.385306 1.191732 13 1 0 -0.085156 -0.633984 0.959229 14 1 0 0.741652 1.587010 1.592543 15 1 0 -1.190076 3.010808 1.263608 16 1 0 -2.135980 3.477439 -1.024065 17 1 0 -3.026636 1.100370 -1.505581 18 1 0 -1.943212 -1.638138 -1.992140 19 1 0 -3.751858 -3.281940 -2.203728 20 1 0 -5.253887 -2.688303 -0.398885 21 1 0 -4.617243 -2.972190 2.021920 22 1 0 -2.795626 -1.141976 2.102252 23 1 0 1.052728 1.443569 -0.145041 24 1 0 0.053261 3.635344 0.169527 25 1 0 -0.968089 2.360879 -1.747379 26 1 0 -3.306506 1.689103 0.139848 27 1 0 -4.257935 -0.707815 1.204740 28 1 0 -2.994374 -3.495064 1.545719 29 1 0 -4.736559 -4.346936 -0.060906 30 1 0 -2.569833 -4.016124 -1.108130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340390 0.000000 3 C 2.501458 1.499540 0.000000 4 C 2.866224 2.527189 1.536904 0.000000 5 C 2.527354 2.862896 2.527631 1.534282 0.000000 6 C 1.506223 2.505366 2.990701 2.529012 1.535792 7 C 1.485012 2.467819 3.873287 4.341152 3.862513 8 C 2.467831 3.343828 4.711557 5.248722 4.558380 9 C 3.873316 4.711560 6.140753 6.708213 6.003999 10 C 4.341278 5.248641 6.708172 7.163968 6.543649 11 C 3.862377 4.557987 6.003627 6.543187 6.225325 12 C 2.524799 3.311980 4.669623 5.063903 4.791128 13 H 2.122547 1.088426 2.195235 3.493942 3.943097 14 H 3.305065 2.147030 1.108098 2.176655 3.476752 15 H 3.152174 2.920501 2.174510 1.106935 2.172984 16 H 3.467151 3.917108 3.490108 2.179696 1.104949 17 H 2.153859 3.311682 3.911365 3.479877 2.177748 18 H 2.708806 3.447610 4.628764 5.168860 4.370687 19 H 4.552508 5.490297 6.839796 7.283864 6.388039 20 H 4.513635 5.607647 6.985693 7.207755 6.432554 21 H 4.688841 5.377656 6.757175 7.198796 6.933975 22 H 2.674122 3.049830 4.297317 4.810003 4.880456 23 H 3.118401 2.131645 1.110701 2.180176 2.917876 24 H 3.918623 3.464773 2.179418 1.104750 2.179460 25 H 2.915183 3.143745 2.780617 2.172757 1.107235 26 H 2.136111 3.118368 3.580844 2.916895 2.181481 27 H 2.879675 3.865252 5.048848 5.113221 4.701255 28 H 4.164618 4.569771 6.030797 6.808086 6.659119 29 H 5.402220 6.231824 7.713052 8.237989 7.640477 30 H 4.414247 4.991745 6.430999 7.212981 6.657009 6 7 8 9 10 6 C 0.000000 7 C 2.524770 0.000000 8 C 3.311965 1.340390 0.000000 9 C 4.669626 2.501491 1.499542 0.000000 10 C 5.064235 2.866312 2.527270 1.536909 0.000000 11 C 4.791218 2.527255 2.862783 2.527660 1.534283 12 C 3.392148 1.506224 2.505331 2.990695 2.528950 13 H 3.501813 2.708798 3.447609 4.628758 5.168589 14 H 3.907383 4.552617 5.490316 6.839820 7.283865 15 H 2.782723 4.513138 5.607352 6.985313 7.207309 16 H 2.177275 4.688845 5.378024 6.757508 7.199197 17 H 1.108431 2.674258 3.049843 4.297457 4.810810 18 H 3.386452 2.122541 1.088428 2.195216 3.494056 19 H 5.096341 3.304922 2.147001 1.108104 2.176642 20 H 4.912237 3.152506 2.920857 2.174513 1.106934 21 H 5.486815 3.467155 3.917087 3.490140 2.179718 22 H 3.684501 2.153904 3.311849 3.911665 3.479908 23 H 3.586383 4.414081 4.991576 6.430874 7.212833 24 H 3.490503 5.402188 6.232076 7.713264 8.238091 25 H 2.173558 4.165246 4.570724 6.031755 6.809096 26 H 1.109799 2.879300 3.864782 5.048310 5.113024 27 H 3.250526 2.136111 3.118076 3.580338 2.916472 28 H 5.336730 2.914734 3.143290 2.780594 2.172758 29 H 6.167359 3.918643 3.464775 2.179416 1.104751 30 H 5.424987 3.118656 2.131641 1.110700 2.180176 11 12 13 14 15 11 C 0.000000 12 C 1.535789 0.000000 13 H 4.370092 3.386456 0.000000 14 H 6.387767 5.096593 2.453063 0.000000 15 H 6.431647 4.911463 3.820734 2.422183 0.000000 16 H 6.933835 5.486455 5.004311 4.324480 2.519112 17 H 4.881031 3.684868 4.211363 4.902569 3.832902 18 H 3.942953 3.501787 3.629225 5.519061 5.725366 19 H 3.476709 3.907093 5.519118 7.636097 7.627832 20 H 2.172985 2.782622 5.725423 7.628275 7.194325 21 H 1.104944 2.177293 5.209254 7.049002 6.936626 22 H 2.177769 1.108425 2.985164 4.496610 4.530643 23 H 6.656598 5.424932 2.613507 1.771028 3.077450 24 H 7.640041 6.167040 4.343956 2.587378 1.770012 25 H 6.659628 5.337122 4.132131 3.831079 3.088321 26 H 4.701046 3.250186 4.055270 4.302131 2.736608 27 H 2.181483 1.109799 4.180646 5.514752 4.821139 28 H 1.107236 2.173554 4.122293 6.307739 6.757326 29 H 2.179455 3.490453 6.038397 8.243568 8.274556 30 H 2.918198 3.586831 4.678297 7.046608 7.543650 16 17 18 19 20 16 H 0.000000 17 H 2.583715 0.000000 18 H 5.209938 2.984958 0.000000 19 H 7.049246 4.496442 2.453172 0.000000 20 H 6.937475 4.532048 3.821240 2.421973 0.000000 21 H 7.551979 5.617742 5.004279 4.324458 2.519167 22 H 5.616759 4.254167 4.211512 4.902580 3.832735 23 H 3.882933 4.313938 4.678071 7.046465 7.543884 24 H 2.498474 4.326413 6.038901 8.243791 8.275108 25 H 1.770270 2.425895 4.123459 6.308647 6.758753 26 H 2.433715 1.769850 4.180248 5.513796 4.821224 27 H 5.194864 3.483026 4.055057 4.301149 2.736031 28 H 7.480403 5.516292 4.131532 3.831129 3.088324 29 H 8.301296 5.889318 4.343966 2.587574 1.770006 30 H 7.506582 5.152198 2.613225 1.771029 3.077382 21 22 23 24 25 21 H 0.000000 22 H 2.583491 0.000000 23 H 7.506211 5.152203 0.000000 24 H 8.300871 5.888494 2.429355 0.000000 25 H 7.481013 5.516298 2.737270 2.518322 0.000000 26 H 5.194985 3.482389 4.375428 3.882882 3.079140 27 H 2.433984 1.769850 5.886722 6.206537 5.380983 28 H 1.770274 2.426161 6.605134 7.875576 7.017293 29 H 2.498465 4.326458 8.188581 9.311942 7.876569 30 H 3.883156 4.314889 6.622592 8.188894 6.606088 26 27 28 29 30 26 H 0.000000 27 H 2.790059 0.000000 28 H 5.380473 3.079222 0.000000 29 H 6.206377 3.882543 2.518360 0.000000 30 H 5.886404 4.375382 2.737636 2.429160 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742345 -0.015691 -0.087753 2 6 0 1.427369 -0.870474 -0.860239 3 6 0 2.925216 -0.932705 -0.894878 4 6 0 3.575492 -0.214552 0.298215 5 6 0 2.897426 1.137612 0.554927 6 6 0 1.403055 0.953220 0.857436 7 6 0 -0.742332 0.015887 -0.087649 8 6 0 -1.427487 0.870498 -0.860207 9 6 0 -2.925340 0.932729 -0.894700 10 6 0 -3.575638 0.214129 0.298119 11 6 0 -2.897144 -1.137826 0.554808 12 6 0 -1.402953 -0.952819 0.857813 13 1 0 0.920514 -1.563794 -1.528877 14 1 0 3.258991 -1.988990 -0.922041 15 1 0 3.495338 -0.848793 1.201885 16 1 0 3.391089 1.660846 1.393637 17 1 0 0.887352 1.933544 0.816993 18 1 0 -0.920732 1.563679 -1.529069 19 1 0 -3.259079 1.989043 -0.921406 20 1 0 -3.495965 0.848261 1.201907 21 1 0 -3.390864 -1.661429 1.393248 22 1 0 -0.886894 -1.932977 0.818074 23 1 0 3.276527 -0.477737 -1.845268 24 1 0 4.655388 -0.072625 0.113403 25 1 0 3.018811 1.788800 -0.332310 26 1 0 1.267814 0.582070 1.894552 27 1 0 -1.268232 -0.581072 1.894784 28 1 0 -3.017958 -1.788883 -0.332604 29 1 0 -4.655434 0.071826 0.113008 30 1 0 -3.276714 0.478176 -1.845264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2831460 0.4697942 0.4550634 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6978576000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000002 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.153935881892E-01 A.U. after 9 cycles NFock= 8 Conv=0.28D-08 -V/T= 0.9996 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 -0.000001379 0.000002889 -0.000004356 2 6 -0.000003168 -0.000001517 -0.000000080 3 6 -0.000010724 0.000005059 -0.000002815 4 6 0.000010181 -0.000008436 -0.000011726 5 6 0.000000511 -0.000000170 0.000004320 6 6 0.000001464 -0.000000739 0.000006937 7 6 -0.000000351 -0.000001733 0.000005157 8 6 0.000000899 0.000002473 0.000000645 9 6 -0.000006116 0.000004832 0.000008988 10 6 0.000016621 -0.000007135 0.000000064 11 6 -0.000001469 0.000000621 -0.000004303 12 6 -0.000003040 0.000001488 -0.000007132 13 1 -0.000000080 -0.000000713 -0.000001250 14 1 0.000002302 0.000000971 0.000001336 15 1 -0.000003027 0.000002745 0.000005738 16 1 0.000000715 -0.000000156 -0.000001046 17 1 0.000000073 -0.000000553 -0.000000862 18 1 0.000000378 0.000000631 0.000000193 19 1 -0.000000021 -0.000003061 -0.000002037 20 1 -0.000006136 0.000003081 -0.000001119 21 1 -0.000000484 -0.000000042 -0.000000579 22 1 0.000002651 -0.000001178 -0.000000123 23 1 0.000003264 -0.000001250 0.000001700 24 1 -0.000003670 0.000001089 0.000003093 25 1 -0.000000042 -0.000000117 -0.000001717 26 1 0.000000758 -0.000000190 -0.000002191 27 1 0.000001977 -0.000000599 0.000003046 28 1 0.000000265 -0.000000560 0.000002904 29 1 -0.000003745 0.000003141 -0.000000531 30 1 0.000001392 -0.000000870 -0.000002253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016621 RMS 0.000003940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006907 RMS 0.000001515 Search for a local minimum. Step number 47 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 DE= -1.55D-08 DEPred=-6.20D-09 R= 2.50D+00 Trust test= 2.50D+00 RLast= 3.50D-03 DXMaxT set to 2.16D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 1 1 0 -1 -1 ITU= -1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00036 0.00121 0.00131 0.00366 0.00762 Eigenvalues --- 0.01869 0.01889 0.02098 0.02121 0.02133 Eigenvalues --- 0.02383 0.03509 0.04034 0.04054 0.04400 Eigenvalues --- 0.04511 0.05414 0.05536 0.05590 0.05732 Eigenvalues --- 0.05920 0.06196 0.06396 0.06498 0.06690 Eigenvalues --- 0.06914 0.07089 0.08292 0.08367 0.08960 Eigenvalues --- 0.08987 0.09057 0.09128 0.10034 0.10056 Eigenvalues --- 0.10121 0.10140 0.10156 0.10295 0.12064 Eigenvalues --- 0.12201 0.12631 0.12634 0.14961 0.15935 Eigenvalues --- 0.16042 0.17487 0.18877 0.19147 0.19351 Eigenvalues --- 0.23193 0.23557 0.25032 0.32177 0.33682 Eigenvalues --- 0.34877 0.36366 0.36768 0.36813 0.37206 Eigenvalues --- 0.37214 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37358 0.37924 Eigenvalues --- 0.38653 0.39777 0.40995 0.41940 0.42757 Eigenvalues --- 0.44938 0.44968 0.45262 0.45803 0.46716 Eigenvalues --- 0.47596 0.51755 0.53915 0.79878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-9.46640939D-10. DidBck=F Rises=F RFO-DIIS coefs: 3.38572 -3.24228 0.82296 0.16221 -0.12860 Iteration 1 RMS(Cart)= 0.00238368 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53297 0.00000 0.00001 -0.00001 0.00001 2.53298 R2 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R3 2.80627 0.00000 0.00000 0.00000 0.00000 2.80627 R4 2.83372 0.00000 0.00000 0.00000 0.00000 2.83371 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.90433 -0.00001 0.00001 -0.00001 0.00000 2.90433 R7 2.09400 0.00000 -0.00001 0.00001 0.00000 2.09401 R8 2.09892 0.00000 -0.00001 0.00001 0.00000 2.09892 R9 2.89937 0.00000 -0.00001 0.00000 -0.00001 2.89936 R10 2.09180 0.00001 -0.00001 0.00001 0.00000 2.09180 R11 2.08768 0.00000 0.00001 -0.00001 0.00000 2.08768 R12 2.90223 0.00000 -0.00001 0.00001 -0.00001 2.90222 R13 2.08805 0.00000 0.00003 -0.00001 0.00002 2.08807 R14 2.09237 0.00000 -0.00001 0.00001 -0.00001 2.09236 R15 2.09463 0.00000 -0.00001 0.00001 0.00000 2.09463 R16 2.09722 0.00000 -0.00002 0.00001 -0.00001 2.09721 R17 2.53297 0.00000 0.00001 -0.00001 0.00000 2.53297 R18 2.84635 0.00000 -0.00001 0.00000 0.00000 2.84635 R19 2.83372 0.00000 0.00000 -0.00001 -0.00001 2.83372 R20 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R21 2.90434 -0.00001 0.00000 -0.00001 0.00000 2.90433 R22 2.09401 0.00000 -0.00002 0.00001 -0.00001 2.09401 R23 2.09892 0.00000 -0.00001 0.00001 0.00000 2.09892 R24 2.89938 0.00000 -0.00001 0.00000 -0.00001 2.89936 R25 2.09180 0.00001 -0.00001 0.00001 0.00000 2.09180 R26 2.08768 0.00000 0.00001 -0.00001 0.00000 2.08768 R27 2.90222 0.00000 -0.00001 0.00001 0.00000 2.90222 R28 2.08804 0.00000 0.00003 -0.00001 0.00002 2.08807 R29 2.09237 0.00000 -0.00002 0.00001 -0.00001 2.09236 R30 2.09462 0.00000 0.00000 0.00001 0.00001 2.09463 R31 2.09722 0.00000 -0.00001 0.00000 -0.00001 2.09721 A1 2.15040 0.00000 0.00000 -0.00002 -0.00003 2.15038 A2 2.12298 0.00000 -0.00002 0.00000 -0.00002 2.12296 A3 2.00957 0.00000 0.00003 0.00002 0.00005 2.00962 A4 2.15348 0.00000 0.00000 0.00002 0.00002 2.15350 A5 2.12030 0.00000 0.00000 0.00000 -0.00001 2.12030 A6 2.00923 0.00000 0.00000 -0.00001 -0.00001 2.00922 A7 1.96634 0.00000 0.00001 0.00001 0.00002 1.96636 A8 1.91878 0.00000 0.00003 -0.00002 0.00000 1.91878 A9 1.89516 0.00000 -0.00001 0.00001 0.00000 1.89516 A10 1.91453 0.00000 -0.00002 0.00000 -0.00002 1.91451 A11 1.91667 0.00000 0.00002 0.00000 0.00002 1.91669 A12 1.84858 0.00000 -0.00003 0.00000 -0.00003 1.84855 A13 1.93340 0.00000 0.00000 0.00001 0.00001 1.93340 A14 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91279 A15 1.92171 0.00000 0.00001 0.00000 0.00001 1.92172 A16 1.91385 0.00000 0.00000 -0.00001 0.00000 1.91385 A17 1.92492 0.00000 0.00000 0.00001 0.00000 1.92492 A18 1.85559 0.00000 0.00000 -0.00001 -0.00001 1.85558 A19 1.93603 0.00000 -0.00001 0.00000 -0.00001 1.93602 A20 1.92504 0.00000 0.00001 0.00000 0.00001 1.92505 A21 1.91324 0.00000 0.00004 -0.00002 0.00003 1.91327 A22 1.91991 0.00000 0.00000 0.00001 0.00001 1.91992 A23 1.91253 0.00000 0.00003 -0.00001 0.00002 1.91254 A24 1.85538 0.00000 -0.00007 0.00003 -0.00004 1.85533 A25 1.96108 0.00000 -0.00004 0.00002 -0.00002 1.96106 A26 1.91978 0.00000 0.00001 0.00000 0.00002 1.91980 A27 1.89425 0.00000 -0.00001 0.00000 -0.00001 1.89424 A28 1.91700 0.00000 0.00000 0.00000 0.00000 1.91701 A29 1.92069 0.00000 0.00004 -0.00001 0.00003 1.92072 A30 1.84749 0.00000 -0.00001 -0.00001 -0.00001 1.84748 A31 2.12300 0.00000 -0.00003 0.00000 -0.00003 2.12297 A32 2.00961 0.00000 0.00000 0.00002 0.00002 2.00962 A33 2.15035 0.00000 0.00003 -0.00002 0.00002 2.15036 A34 2.15352 0.00000 -0.00003 0.00001 -0.00002 2.15350 A35 2.12029 0.00000 0.00001 0.00000 0.00000 2.12029 A36 2.00920 0.00000 0.00002 -0.00001 0.00002 2.00922 A37 1.96642 0.00000 -0.00005 0.00000 -0.00005 1.96637 A38 1.91873 0.00000 0.00007 -0.00002 0.00005 1.91878 A39 1.89515 0.00000 -0.00001 0.00001 0.00000 1.89515 A40 1.91450 0.00000 0.00001 0.00000 0.00001 1.91451 A41 1.91666 0.00000 0.00002 0.00000 0.00002 1.91668 A42 1.84857 0.00000 -0.00003 0.00000 -0.00002 1.84855 A43 1.93342 0.00000 -0.00002 0.00000 -0.00002 1.93340 A44 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A45 1.92170 0.00000 0.00002 0.00000 0.00002 1.92172 A46 1.91385 0.00000 0.00000 -0.00001 0.00000 1.91385 A47 1.92491 0.00000 0.00000 0.00001 0.00001 1.92492 A48 1.85558 0.00000 0.00001 -0.00001 0.00000 1.85558 A49 1.93596 0.00000 0.00003 0.00001 0.00004 1.93600 A50 1.92507 0.00000 -0.00002 0.00000 -0.00002 1.92505 A51 1.91324 0.00000 0.00005 -0.00002 0.00003 1.91327 A52 1.91995 0.00000 -0.00003 0.00000 -0.00002 1.91993 A53 1.91253 0.00000 0.00004 -0.00001 0.00002 1.91255 A54 1.85539 0.00000 -0.00008 0.00003 -0.00005 1.85534 A55 1.96097 0.00000 0.00005 0.00003 0.00007 1.96104 A56 1.91985 0.00000 -0.00003 0.00000 -0.00003 1.91982 A57 1.89425 0.00000 -0.00002 0.00000 -0.00002 1.89423 A58 1.91704 0.00000 -0.00002 0.00000 -0.00003 1.91702 A59 1.92070 0.00000 0.00003 -0.00001 0.00002 1.92071 A60 1.84750 0.00000 -0.00001 -0.00001 -0.00002 1.84748 D1 -0.02816 0.00000 -0.00006 0.00004 -0.00002 -0.02819 D2 3.13426 0.00000 0.00003 0.00002 0.00005 3.13432 D3 3.13771 0.00000 -0.00001 0.00000 -0.00001 3.13769 D4 0.01695 0.00000 0.00008 -0.00001 0.00006 0.01701 D5 0.28476 0.00000 0.00018 -0.00001 0.00017 0.28493 D6 2.42618 0.00000 0.00017 0.00000 0.00017 2.42635 D7 -1.84329 0.00000 0.00016 0.00000 0.00016 -1.84313 D8 -2.87967 0.00000 0.00014 0.00002 0.00016 -2.87951 D9 -0.73825 0.00000 0.00013 0.00003 0.00016 -0.73809 D10 1.27547 0.00000 0.00012 0.00003 0.00015 1.27562 D11 -1.65436 0.00000 -0.00338 -0.00059 -0.00396 -1.65833 D12 1.50966 0.00000 -0.00332 -0.00062 -0.00394 1.50572 D13 1.50967 0.00000 -0.00334 -0.00062 -0.00395 1.50571 D14 -1.60950 0.00000 -0.00328 -0.00065 -0.00393 -1.61343 D15 0.27694 0.00000 -0.00009 -0.00005 -0.00013 0.27680 D16 2.41811 0.00000 -0.00009 -0.00005 -0.00014 2.41797 D17 -1.85009 0.00000 -0.00011 -0.00006 -0.00017 -1.85026 D18 -2.88428 0.00000 -0.00017 -0.00003 -0.00021 -2.88449 D19 -0.74310 0.00000 -0.00018 -0.00004 -0.00022 -0.74332 D20 1.27188 0.00000 -0.00020 -0.00004 -0.00024 1.27163 D21 -0.77141 0.00000 0.00010 0.00004 0.00014 -0.77128 D22 1.34264 0.00000 0.00009 0.00004 0.00013 1.34277 D23 -2.90533 0.00000 0.00009 0.00003 0.00012 -2.90521 D24 -2.91497 0.00000 0.00007 0.00006 0.00013 -2.91484 D25 -0.80091 0.00000 0.00007 0.00006 0.00012 -0.80079 D26 1.23430 0.00000 0.00007 0.00005 0.00012 1.23442 D27 1.34340 0.00000 0.00011 0.00006 0.00016 1.34357 D28 -2.82573 0.00000 0.00011 0.00005 0.00016 -2.82557 D29 -0.79052 0.00000 0.00011 0.00004 0.00015 -0.79037 D30 1.04067 0.00000 0.00004 -0.00003 0.00001 1.04068 D31 -3.11088 0.00000 0.00003 -0.00002 0.00001 -3.11087 D32 -1.07372 0.00000 -0.00002 0.00000 -0.00002 -1.07374 D33 -1.07276 0.00000 0.00005 -0.00003 0.00002 -1.07274 D34 1.05887 0.00000 0.00005 -0.00002 0.00003 1.05890 D35 3.09603 0.00000 -0.00001 0.00000 -0.00001 3.09602 D36 -3.11047 0.00000 0.00005 -0.00002 0.00003 -3.11044 D37 -0.97884 0.00000 0.00005 -0.00001 0.00004 -0.97880 D38 1.05832 0.00000 -0.00001 0.00001 0.00000 1.05832 D39 -0.78025 0.00000 -0.00017 0.00001 -0.00016 -0.78041 D40 -2.92323 0.00000 -0.00016 -0.00001 -0.00017 -2.92340 D41 1.33269 0.00000 -0.00018 0.00001 -0.00017 1.33252 D42 -2.91487 0.00000 -0.00017 0.00000 -0.00016 -2.91503 D43 1.22533 0.00000 -0.00016 -0.00001 -0.00017 1.22516 D44 -0.80193 0.00000 -0.00018 0.00000 -0.00017 -0.80210 D45 1.33456 0.00000 -0.00010 -0.00002 -0.00012 1.33444 D46 -0.80842 0.00000 -0.00009 -0.00004 -0.00013 -0.80855 D47 -2.83568 0.00000 -0.00011 -0.00002 -0.00013 -2.83581 D48 3.13768 0.00000 -0.00002 0.00001 -0.00002 3.13766 D49 0.01695 0.00000 0.00006 -0.00001 0.00004 0.01699 D50 -0.02818 0.00000 -0.00009 0.00004 -0.00005 -0.02823 D51 3.13428 0.00000 -0.00001 0.00002 0.00001 3.13429 D52 -2.87901 0.00000 -0.00031 -0.00004 -0.00036 -2.87937 D53 -0.73757 0.00000 -0.00033 -0.00003 -0.00037 -0.73793 D54 1.27620 0.00000 -0.00037 -0.00004 -0.00041 1.27578 D55 0.28541 0.00000 -0.00025 -0.00008 -0.00033 0.28507 D56 2.42685 0.00000 -0.00027 -0.00007 -0.00034 2.42651 D57 -1.84257 0.00000 -0.00031 -0.00008 -0.00039 -1.84296 D58 0.27635 0.00000 0.00037 0.00001 0.00038 0.27672 D59 2.41751 0.00000 0.00039 0.00000 0.00039 2.41790 D60 -1.85073 0.00000 0.00039 0.00000 0.00039 -1.85034 D61 -2.88490 0.00000 0.00030 0.00002 0.00032 -2.88458 D62 -0.74374 0.00000 0.00032 0.00002 0.00033 -0.74340 D63 1.27121 0.00000 0.00032 0.00002 0.00033 1.27154 D64 -0.77087 0.00000 -0.00031 -0.00001 -0.00032 -0.77119 D65 1.34320 0.00000 -0.00033 -0.00002 -0.00034 1.34285 D66 -2.90479 0.00000 -0.00031 -0.00002 -0.00033 -2.90513 D67 -2.91441 0.00000 -0.00036 0.00001 -0.00035 -2.91476 D68 -0.80033 0.00000 -0.00038 0.00000 -0.00038 -0.80071 D69 1.23486 0.00000 -0.00037 0.00000 -0.00037 1.23449 D70 1.34399 0.00000 -0.00034 0.00000 -0.00034 1.34365 D71 -2.82513 0.00000 -0.00036 0.00000 -0.00036 -2.82549 D72 -0.78993 0.00000 -0.00034 -0.00001 -0.00036 -0.79029 D73 1.04074 0.00000 -0.00001 -0.00003 -0.00004 1.04070 D74 -3.11079 0.00000 -0.00003 -0.00003 -0.00005 -3.11085 D75 -1.07361 0.00000 -0.00010 -0.00001 -0.00011 -1.07372 D76 -1.07271 0.00000 0.00001 -0.00003 -0.00002 -1.07273 D77 1.05894 0.00000 -0.00001 -0.00003 -0.00003 1.05891 D78 3.09613 0.00000 -0.00008 -0.00001 -0.00009 3.09604 D79 -3.11040 0.00000 0.00000 -0.00003 -0.00002 -3.11042 D80 -0.97875 0.00000 -0.00002 -0.00002 -0.00003 -0.97879 D81 1.05844 0.00000 -0.00009 0.00000 -0.00009 1.05834 D82 -0.78089 0.00000 0.00028 0.00007 0.00035 -0.78054 D83 -2.92391 0.00000 0.00030 0.00006 0.00036 -2.92355 D84 1.33197 0.00000 0.00032 0.00008 0.00039 1.33236 D85 -2.91553 0.00000 0.00030 0.00007 0.00037 -2.91516 D86 1.22463 0.00000 0.00032 0.00005 0.00038 1.22501 D87 -0.80266 0.00000 0.00033 0.00007 0.00041 -0.80226 D88 1.33387 0.00000 0.00039 0.00004 0.00043 1.33430 D89 -0.80915 0.00000 0.00041 0.00003 0.00044 -0.80871 D90 -2.83645 0.00000 0.00042 0.00005 0.00047 -2.83598 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.007231 0.001800 NO RMS Displacement 0.002384 0.001200 NO Predicted change in Energy=-3.698674D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796349 0.184557 0.006587 2 6 0 -0.572154 0.248781 0.548691 3 6 0 0.237874 1.509200 0.610424 4 6 0 -0.605652 2.768358 0.355341 5 6 0 -1.554477 2.556544 -0.831617 6 6 0 -2.507388 1.381079 -0.569144 7 6 0 -2.562710 -1.086645 -0.038172 8 6 0 -2.540498 -1.883431 -1.115804 9 6 0 -3.294663 -3.176684 -1.201510 10 6 0 -4.377766 -3.303541 -0.118515 11 6 0 -3.839789 -2.850161 1.244949 12 6 0 -3.377013 -1.386680 1.192924 13 1 0 -0.086933 -0.633054 0.962940 14 1 0 0.738793 1.588573 1.595648 15 1 0 -1.192128 3.012240 1.261913 16 1 0 -2.134189 3.476525 -1.027834 17 1 0 -3.024442 1.099132 -1.508176 18 1 0 -1.946649 -1.635807 -1.993699 19 1 0 -3.755190 -3.279818 -2.204089 20 1 0 -5.254515 -2.687579 -0.396375 21 1 0 -4.614354 -2.974225 2.023143 22 1 0 -2.791915 -1.144631 2.102697 23 1 0 1.052953 1.443335 -0.141214 24 1 0 0.053073 3.635491 0.169229 25 1 0 -0.965254 2.359073 -1.748012 26 1 0 -3.306733 1.689500 0.136239 27 1 0 -4.255740 -0.709005 1.208399 28 1 0 -2.992316 -3.496921 1.544032 29 1 0 -4.736981 -4.346678 -0.061008 30 1 0 -2.571520 -4.014837 -1.110859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340394 0.000000 3 C 2.501471 1.499537 0.000000 4 C 2.866254 2.527207 1.536907 0.000000 5 C 2.527332 2.862863 2.527635 1.534277 0.000000 6 C 1.506222 2.505351 2.990695 2.528994 1.535789 7 C 1.485014 2.467809 3.873287 4.341195 3.862501 8 C 2.467812 3.345333 4.712659 5.248527 4.557014 9 C 3.873291 4.712650 6.141614 6.708061 6.002914 10 C 4.341221 5.248508 6.708052 7.163892 6.543705 11 C 3.862474 4.556935 6.002831 6.543607 6.226334 12 C 2.524813 3.310136 4.668279 5.064220 4.792642 13 H 2.122547 1.088427 2.195226 3.493973 3.943052 14 H 3.305045 2.147031 1.108100 2.176645 3.476733 15 H 3.152256 2.920575 2.174506 1.106935 2.172976 16 H 3.467162 3.917106 3.490120 2.179702 1.104957 17 H 2.153872 3.311724 3.911435 3.479878 2.177746 18 H 2.708774 3.450312 4.630838 5.168455 4.368070 19 H 4.552587 5.491860 6.841106 7.283592 6.386700 20 H 4.513364 5.607126 6.985193 7.207236 6.432771 21 H 4.688876 5.375980 6.755812 7.199202 6.935554 22 H 2.674242 3.046944 4.295266 4.810871 4.882637 23 H 3.118475 2.131643 1.110699 2.180189 2.917976 24 H 3.918642 3.464781 2.179431 1.104752 2.179458 25 H 2.915108 3.143678 2.780652 2.172769 1.107230 26 H 2.136099 3.118287 3.580726 2.916810 2.181493 27 H 2.879481 3.862819 5.046837 5.113013 4.703434 28 H 4.165016 4.569264 6.030505 6.809028 6.659995 29 H 5.402220 6.231835 7.713061 8.238019 7.640461 30 H 4.414124 4.992996 6.431990 7.212913 6.655480 6 7 8 9 10 6 C 0.000000 7 C 2.524808 0.000000 8 C 3.310130 1.340392 0.000000 9 C 4.668286 2.501474 1.499538 0.000000 10 C 5.064292 2.866272 2.527222 1.536907 0.000000 11 C 4.792663 2.527315 2.862844 2.527636 1.534278 12 C 3.394351 1.506223 2.505342 2.990687 2.528979 13 H 3.501802 2.708771 3.450305 4.630813 5.168394 14 H 3.907309 4.552590 5.491861 6.841091 7.283565 15 H 2.782689 4.513266 5.607070 6.985119 7.207147 16 H 2.177284 4.688878 5.376054 6.755890 7.199291 17 H 1.108431 2.674271 3.046939 4.295307 4.811047 18 H 3.383103 2.122544 1.088427 2.195223 3.493992 19 H 5.094509 3.305029 2.147030 1.108100 2.176645 20 H 4.912284 3.152319 2.920636 2.174508 1.106935 21 H 5.488892 3.467164 3.917103 3.490124 2.179707 22 H 3.687668 2.153884 3.311764 3.911493 3.479885 23 H 3.586505 4.414117 4.993004 6.431995 7.212909 24 H 3.490491 5.402213 6.231887 7.713105 8.238040 25 H 2.173564 4.165140 4.569456 6.030706 6.809237 26 H 1.109793 2.879404 3.862714 5.046728 5.112971 27 H 3.253436 2.136095 3.118212 3.580611 2.916713 28 H 5.338123 2.915023 3.143599 2.780642 2.172770 29 H 6.167373 3.918647 3.464782 2.179430 1.104752 30 H 5.423420 3.118501 2.131638 1.110700 2.180186 11 12 13 14 15 11 C 0.000000 12 C 1.535788 0.000000 13 H 4.367954 3.383116 0.000000 14 H 6.386608 5.094524 2.453114 0.000000 15 H 6.432584 4.912125 3.820865 2.422119 0.000000 16 H 6.935529 5.488819 5.004306 4.324470 2.519123 17 H 4.882766 3.687751 4.211394 4.902571 3.832851 18 H 3.943028 3.501795 3.633974 5.521923 5.724740 19 H 3.476727 3.907261 5.521915 7.637743 7.627087 20 H 2.172977 2.782665 5.724746 7.627147 7.193111 21 H 1.104957 2.177287 5.206022 7.046848 6.937497 22 H 2.177752 1.108429 2.979545 4.493707 4.532748 23 H 6.655410 5.423422 2.613405 1.771011 3.077437 24 H 7.640368 6.167304 4.343968 2.587422 1.770008 25 H 6.660097 5.338197 4.132014 3.831124 3.088325 26 H 4.703393 3.253368 4.055219 4.301899 2.736482 27 H 2.181491 1.109795 4.176718 5.511278 4.820398 28 H 1.107230 2.173565 4.120759 6.307621 6.759396 29 H 2.179459 3.490480 6.038412 8.243532 8.274647 30 H 2.918014 3.586564 4.680841 7.048515 7.544043 16 17 18 19 20 16 H 0.000000 17 H 2.583655 0.000000 18 H 5.206150 2.979473 0.000000 19 H 7.046942 4.493717 2.453132 0.000000 20 H 6.937676 4.533046 3.820948 2.422097 0.000000 21 H 7.554591 5.620522 5.004301 4.324470 2.519135 22 H 5.620312 4.257574 4.211435 4.902584 3.832812 23 H 3.883018 4.314186 4.680857 7.048536 7.544117 24 H 2.498469 4.326419 6.038520 8.243604 8.274757 25 H 1.770244 2.425949 4.120991 6.307840 6.759688 26 H 2.433800 1.769837 4.176617 5.511114 4.820410 27 H 5.198112 3.487869 4.055156 4.301710 2.736349 28 H 7.481966 5.517309 4.131913 3.831126 3.088326 29 H 8.301312 5.889307 4.343969 2.587451 1.770006 30 H 7.504576 5.149338 2.613361 1.771011 3.077428 21 22 23 24 25 21 H 0.000000 22 H 2.583608 0.000000 23 H 7.504509 5.149341 0.000000 24 H 8.301218 5.889127 2.429338 0.000000 25 H 7.482086 5.517299 2.737432 2.518342 0.000000 26 H 5.198135 3.487734 4.375435 3.882817 3.079165 27 H 2.433852 1.769837 5.885256 6.206479 5.383379 28 H 1.770244 2.426012 6.603816 7.876279 7.017065 29 H 2.498470 4.326431 8.188652 9.311963 7.876485 30 H 3.883042 4.314348 6.623342 8.188690 6.603998 26 27 28 29 30 26 H 0.000000 27 H 2.793379 0.000000 28 H 5.383279 3.079182 0.000000 29 H 6.206445 3.882738 2.518352 0.000000 30 H 5.885172 4.375395 2.737472 2.429305 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742340 -0.015805 -0.087566 2 6 0 1.427308 -0.872098 -0.858433 3 6 0 2.925147 -0.934506 -0.892984 4 6 0 3.575536 -0.213978 0.298618 5 6 0 2.897475 1.138672 0.552735 6 6 0 1.403149 0.954829 0.855784 7 6 0 -0.742337 0.015852 -0.087544 8 6 0 -1.427334 0.872113 -0.858418 9 6 0 -2.925175 0.934493 -0.892957 10 6 0 -3.575567 0.213889 0.298599 11 6 0 -2.897414 -1.138716 0.552719 12 6 0 -1.403126 -0.954738 0.855866 13 1 0 0.920399 -1.566607 -1.525798 14 1 0 3.258850 -1.990869 -0.917998 15 1 0 3.495483 -0.846437 1.203545 16 1 0 3.391230 1.663585 1.390353 17 1 0 0.887439 1.935078 0.813638 18 1 0 -0.920449 1.566610 -1.525813 19 1 0 -3.258897 1.990851 -0.917917 20 1 0 -3.495609 0.846332 1.203544 21 1 0 -3.391176 -1.663700 1.390287 22 1 0 -0.887337 -1.934949 0.813882 23 1 0 3.276465 -0.481533 -1.844322 24 1 0 4.655415 -0.072401 0.113429 25 1 0 3.018751 1.788136 -0.335773 26 1 0 1.268024 0.585558 1.893581 27 1 0 -1.268113 -0.585328 1.893629 28 1 0 -3.018575 -1.788161 -0.335819 29 1 0 -4.655425 0.072233 0.113352 30 1 0 -3.276481 0.481565 -1.844322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2831326 0.4699413 0.4549196 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6979262776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000003 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.153936056924E-01 A.U. after 9 cycles NFock= 8 Conv=0.81D-08 -V/T= 0.9996 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 -0.000002042 0.000001311 -0.000000048 2 6 -0.000001192 -0.000002020 -0.000000613 3 6 -0.000009120 0.000007640 -0.000001728 4 6 0.000011702 -0.000009399 -0.000010864 5 6 -0.000005287 0.000007371 0.000002136 6 6 0.000004797 -0.000003800 0.000002008 7 6 -0.000001736 0.000002444 0.000003098 8 6 0.000001795 0.000000173 -0.000001154 9 6 -0.000007121 0.000001745 0.000008654 10 6 0.000017005 -0.000007674 -0.000001028 11 6 -0.000008841 0.000000624 0.000003539 12 6 0.000002391 -0.000000434 -0.000005753 13 1 -0.000000072 0.000000256 -0.000000073 14 1 0.000001638 -0.000000398 0.000001740 15 1 -0.000003438 0.000003045 0.000005927 16 1 0.000001347 -0.000002913 0.000001744 17 1 -0.000000894 0.000000120 -0.000000848 18 1 0.000000082 -0.000000178 -0.000000091 19 1 -0.000000311 -0.000000370 -0.000002415 20 1 -0.000006691 0.000003047 -0.000001655 21 1 0.000001458 0.000001206 -0.000003310 22 1 0.000000846 -0.000000069 0.000001224 23 1 0.000002505 -0.000000463 -0.000000645 24 1 -0.000003164 -0.000000545 0.000002968 25 1 0.000002562 -0.000002725 -0.000001694 26 1 -0.000001017 0.000000518 -0.000000182 27 1 -0.000000156 0.000000453 0.000001563 28 1 0.000003906 -0.000001001 -0.000000686 29 1 -0.000002240 0.000003774 -0.000000668 30 1 0.000001286 -0.000001736 -0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017005 RMS 0.000004089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007410 RMS 0.000001444 Search for a local minimum. Step number 48 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 DE= -1.75D-08 DEPred=-3.70D-09 R= 4.73D+00 Trust test= 4.73D+00 RLast= 8.20D-03 DXMaxT set to 2.16D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 1 1 0 -1 ITU= -1 -1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00025 0.00118 0.00131 0.00363 0.00751 Eigenvalues --- 0.01868 0.01889 0.02073 0.02101 0.02133 Eigenvalues --- 0.02383 0.03488 0.03897 0.04056 0.04138 Eigenvalues --- 0.04399 0.05117 0.05415 0.05590 0.05823 Eigenvalues --- 0.05920 0.06195 0.06497 0.06513 0.06637 Eigenvalues --- 0.06914 0.07089 0.08282 0.08367 0.08960 Eigenvalues --- 0.08987 0.08993 0.09102 0.10025 0.10056 Eigenvalues --- 0.10121 0.10140 0.10173 0.10299 0.12054 Eigenvalues --- 0.12201 0.12611 0.12634 0.14895 0.16026 Eigenvalues --- 0.16040 0.17502 0.18877 0.19172 0.19352 Eigenvalues --- 0.23193 0.23582 0.25033 0.32201 0.33684 Eigenvalues --- 0.34671 0.36368 0.36730 0.36927 0.37206 Eigenvalues --- 0.37214 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37249 0.37945 Eigenvalues --- 0.38685 0.40524 0.40897 0.41943 0.42780 Eigenvalues --- 0.44939 0.45027 0.45223 0.45803 0.46717 Eigenvalues --- 0.47652 0.51947 0.54171 0.79474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-6.22432279D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.72917 -1.64750 0.93842 0.06722 -0.08731 Iteration 1 RMS(Cart)= 0.00076141 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R2 2.84635 0.00000 -0.00001 0.00000 -0.00001 2.84634 R3 2.80627 0.00000 0.00000 -0.00001 0.00000 2.80627 R4 2.83371 0.00000 -0.00001 0.00000 0.00000 2.83371 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.90433 -0.00001 -0.00002 0.00000 -0.00003 2.90431 R7 2.09401 0.00000 0.00001 0.00000 0.00001 2.09402 R8 2.09892 0.00000 0.00001 0.00000 0.00001 2.09893 R9 2.89936 0.00000 -0.00001 0.00000 -0.00001 2.89936 R10 2.09180 0.00001 0.00003 0.00000 0.00004 2.09184 R11 2.08768 0.00000 -0.00001 0.00000 -0.00001 2.08767 R12 2.90222 0.00000 0.00000 0.00000 0.00000 2.90222 R13 2.08807 0.00000 -0.00001 0.00000 -0.00001 2.08805 R14 2.09236 0.00000 0.00001 0.00000 0.00001 2.09237 R15 2.09463 0.00000 0.00001 0.00000 0.00001 2.09464 R16 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 R17 2.53297 0.00000 0.00000 0.00000 0.00000 2.53298 R18 2.84635 0.00000 -0.00001 0.00000 -0.00001 2.84634 R19 2.83372 0.00000 -0.00001 0.00000 0.00000 2.83371 R20 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R21 2.90433 -0.00001 -0.00002 0.00000 -0.00003 2.90431 R22 2.09401 0.00000 0.00001 0.00000 0.00001 2.09402 R23 2.09892 0.00000 0.00001 0.00000 0.00001 2.09893 R24 2.89936 0.00000 -0.00001 0.00000 -0.00001 2.89936 R25 2.09180 0.00001 0.00003 0.00000 0.00004 2.09184 R26 2.08768 0.00000 -0.00001 0.00000 -0.00001 2.08767 R27 2.90222 0.00000 0.00000 0.00000 0.00000 2.90222 R28 2.08807 0.00000 -0.00001 0.00000 -0.00001 2.08805 R29 2.09236 0.00000 0.00001 0.00000 0.00001 2.09237 R30 2.09463 0.00000 0.00001 0.00000 0.00001 2.09464 R31 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A1 2.15038 0.00000 -0.00001 0.00001 -0.00001 2.15037 A2 2.12296 0.00000 0.00000 -0.00001 0.00000 2.12296 A3 2.00962 0.00000 0.00001 0.00000 0.00001 2.00963 A4 2.15350 0.00000 0.00000 -0.00001 0.00000 2.15349 A5 2.12030 0.00000 0.00000 0.00000 0.00000 2.12030 A6 2.00922 0.00000 0.00000 0.00000 0.00000 2.00922 A7 1.96636 0.00000 0.00002 -0.00001 0.00001 1.96637 A8 1.91878 0.00000 0.00000 -0.00001 -0.00001 1.91877 A9 1.89516 0.00000 -0.00001 0.00001 0.00000 1.89516 A10 1.91451 0.00000 0.00000 0.00000 0.00000 1.91452 A11 1.91669 0.00000 0.00001 0.00000 0.00001 1.91670 A12 1.84855 0.00000 -0.00003 0.00000 -0.00002 1.84853 A13 1.93340 0.00000 0.00002 0.00000 0.00001 1.93342 A14 1.91279 0.00000 -0.00001 0.00000 -0.00001 1.91278 A15 1.92172 0.00000 0.00003 0.00000 0.00003 1.92175 A16 1.91385 0.00000 -0.00002 0.00000 -0.00002 1.91383 A17 1.92492 0.00000 0.00002 0.00000 0.00002 1.92494 A18 1.85558 0.00000 -0.00004 0.00000 -0.00004 1.85554 A19 1.93602 0.00000 -0.00001 0.00000 0.00000 1.93602 A20 1.92505 0.00000 0.00001 0.00000 0.00001 1.92505 A21 1.91327 0.00000 0.00000 -0.00001 -0.00001 1.91326 A22 1.91992 0.00000 0.00001 0.00000 0.00000 1.91992 A23 1.91254 0.00000 -0.00001 0.00000 -0.00001 1.91253 A24 1.85533 0.00000 0.00001 0.00001 0.00002 1.85535 A25 1.96106 0.00000 0.00000 0.00001 0.00001 1.96106 A26 1.91980 0.00000 0.00001 0.00000 0.00001 1.91981 A27 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A28 1.91701 0.00000 -0.00001 0.00000 -0.00001 1.91700 A29 1.92072 0.00000 0.00001 0.00000 0.00001 1.92072 A30 1.84748 0.00000 -0.00002 0.00000 -0.00002 1.84746 A31 2.12297 0.00000 0.00000 -0.00001 0.00000 2.12296 A32 2.00962 0.00000 0.00000 0.00000 0.00000 2.00962 A33 2.15036 0.00000 0.00000 0.00001 0.00000 2.15037 A34 2.15350 0.00000 0.00000 0.00000 -0.00001 2.15349 A35 2.12029 0.00000 0.00000 0.00000 0.00000 2.12030 A36 2.00922 0.00000 0.00000 0.00000 0.00000 2.00922 A37 1.96637 0.00000 0.00000 -0.00001 -0.00001 1.96637 A38 1.91878 0.00000 0.00001 -0.00001 0.00000 1.91878 A39 1.89515 0.00000 0.00000 0.00001 0.00000 1.89516 A40 1.91451 0.00000 0.00001 0.00000 0.00001 1.91452 A41 1.91668 0.00000 0.00001 0.00000 0.00001 1.91670 A42 1.84855 0.00000 -0.00002 0.00000 -0.00002 1.84853 A43 1.93340 0.00000 0.00001 0.00000 0.00001 1.93341 A44 1.91279 0.00000 -0.00001 0.00000 -0.00001 1.91279 A45 1.92172 0.00000 0.00003 0.00000 0.00003 1.92175 A46 1.91385 0.00000 -0.00002 0.00000 -0.00002 1.91383 A47 1.92492 0.00000 0.00002 0.00000 0.00002 1.92494 A48 1.85558 0.00000 -0.00004 0.00000 -0.00004 1.85554 A49 1.93600 0.00000 0.00001 0.00000 0.00001 1.93601 A50 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A51 1.91327 0.00000 0.00000 -0.00001 -0.00001 1.91326 A52 1.91993 0.00000 0.00000 0.00000 0.00000 1.91992 A53 1.91255 0.00000 -0.00001 -0.00001 -0.00001 1.91253 A54 1.85534 0.00000 0.00000 0.00001 0.00001 1.85535 A55 1.96104 0.00000 0.00002 0.00000 0.00003 1.96106 A56 1.91982 0.00000 0.00000 0.00000 -0.00001 1.91981 A57 1.89423 0.00000 0.00000 0.00000 0.00000 1.89424 A58 1.91702 0.00000 -0.00002 0.00000 -0.00002 1.91700 A59 1.92071 0.00000 0.00001 0.00000 0.00001 1.92072 A60 1.84748 0.00000 -0.00002 0.00000 -0.00002 1.84746 D1 -0.02819 0.00000 -0.00001 0.00002 0.00001 -0.02818 D2 3.13432 0.00000 0.00001 0.00002 0.00002 3.13434 D3 3.13769 0.00000 -0.00001 0.00001 0.00000 3.13769 D4 0.01701 0.00000 0.00001 0.00000 0.00001 0.01702 D5 0.28493 0.00000 0.00007 -0.00006 0.00001 0.28494 D6 2.42635 0.00000 0.00007 -0.00006 0.00001 2.42636 D7 -1.84313 0.00000 0.00006 -0.00006 0.00000 -1.84313 D8 -2.87951 0.00000 0.00007 -0.00005 0.00002 -2.87949 D9 -0.73809 0.00000 0.00007 -0.00005 0.00002 -0.73807 D10 1.27562 0.00000 0.00006 -0.00005 0.00001 1.27563 D11 -1.65833 0.00000 -0.00118 -0.00007 -0.00124 -1.65957 D12 1.50572 0.00000 -0.00117 -0.00008 -0.00125 1.50447 D13 1.50571 0.00000 -0.00117 -0.00008 -0.00125 1.50446 D14 -1.61343 0.00000 -0.00117 -0.00009 -0.00126 -1.61469 D15 0.27680 0.00000 -0.00006 0.00003 -0.00003 0.27677 D16 2.41797 0.00000 -0.00005 0.00002 -0.00003 2.41794 D17 -1.85026 0.00000 -0.00008 0.00003 -0.00006 -1.85032 D18 -2.88449 0.00000 -0.00008 0.00003 -0.00004 -2.88453 D19 -0.74332 0.00000 -0.00007 0.00003 -0.00004 -0.74336 D20 1.27163 0.00000 -0.00010 0.00003 -0.00007 1.27157 D21 -0.77128 0.00000 0.00007 -0.00004 0.00003 -0.77125 D22 1.34277 0.00000 0.00005 -0.00003 0.00002 1.34279 D23 -2.90521 0.00000 0.00002 -0.00004 -0.00002 -2.90523 D24 -2.91484 0.00000 0.00006 -0.00003 0.00003 -2.91480 D25 -0.80079 0.00000 0.00004 -0.00002 0.00002 -0.80077 D26 1.23442 0.00000 0.00001 -0.00003 -0.00002 1.23440 D27 1.34357 0.00000 0.00008 -0.00004 0.00005 1.34361 D28 -2.82557 0.00000 0.00007 -0.00003 0.00003 -2.82554 D29 -0.79037 0.00000 0.00003 -0.00003 0.00000 -0.79037 D30 1.04068 0.00000 -0.00002 0.00001 -0.00002 1.04066 D31 -3.11087 0.00000 -0.00001 0.00000 -0.00001 -3.11088 D32 -1.07374 0.00000 -0.00001 0.00001 0.00001 -1.07374 D33 -1.07274 0.00000 -0.00001 0.00000 -0.00001 -1.07275 D34 1.05890 0.00000 0.00000 0.00000 0.00000 1.05889 D35 3.09602 0.00000 0.00001 0.00001 0.00002 3.09604 D36 -3.11044 0.00000 0.00004 0.00000 0.00004 -3.11040 D37 -0.97880 0.00000 0.00005 0.00000 0.00005 -0.97876 D38 1.05832 0.00000 0.00006 0.00001 0.00006 1.05838 D39 -0.78041 0.00000 -0.00005 0.00004 0.00000 -0.78041 D40 -2.92340 0.00000 -0.00006 0.00005 -0.00001 -2.92341 D41 1.33252 0.00000 -0.00004 0.00005 0.00001 1.33253 D42 -2.91503 0.00000 -0.00005 0.00004 -0.00001 -2.91504 D43 1.22516 0.00000 -0.00006 0.00004 -0.00002 1.22514 D44 -0.80210 0.00000 -0.00004 0.00005 0.00000 -0.80210 D45 1.33444 0.00000 -0.00006 0.00004 -0.00002 1.33442 D46 -0.80855 0.00000 -0.00007 0.00004 -0.00003 -0.80859 D47 -2.83581 0.00000 -0.00005 0.00004 -0.00001 -2.83583 D48 3.13766 0.00000 0.00000 0.00002 0.00001 3.13767 D49 0.01699 0.00000 0.00001 0.00001 0.00002 0.01701 D50 -0.02823 0.00000 -0.00001 0.00003 0.00002 -0.02820 D51 3.13429 0.00000 0.00000 0.00002 0.00003 3.13432 D52 -2.87937 0.00000 -0.00007 -0.00003 -0.00010 -2.87947 D53 -0.73793 0.00000 -0.00007 -0.00003 -0.00011 -0.73804 D54 1.27578 0.00000 -0.00009 -0.00004 -0.00013 1.27565 D55 0.28507 0.00000 -0.00006 -0.00005 -0.00011 0.28496 D56 2.42651 0.00000 -0.00007 -0.00005 -0.00012 2.42639 D57 -1.84296 0.00000 -0.00009 -0.00005 -0.00014 -1.84310 D58 0.27672 0.00000 0.00006 0.00000 0.00006 0.27679 D59 2.41790 0.00000 0.00008 -0.00001 0.00007 2.41797 D60 -1.85034 0.00000 0.00005 0.00000 0.00005 -1.85029 D61 -2.88458 0.00000 0.00005 0.00001 0.00006 -2.88452 D62 -0.74340 0.00000 0.00006 0.00000 0.00007 -0.74333 D63 1.27154 0.00000 0.00004 0.00001 0.00005 1.27159 D64 -0.77119 0.00000 -0.00004 -0.00002 -0.00006 -0.77126 D65 1.34285 0.00000 -0.00007 -0.00001 -0.00008 1.34278 D66 -2.90513 0.00000 -0.00010 -0.00002 -0.00011 -2.90524 D67 -2.91476 0.00000 -0.00006 -0.00001 -0.00006 -2.91482 D68 -0.80071 0.00000 -0.00008 0.00000 -0.00008 -0.80079 D69 1.23449 0.00000 -0.00011 0.00000 -0.00011 1.23438 D70 1.34365 0.00000 -0.00004 -0.00001 -0.00005 1.34360 D71 -2.82549 0.00000 -0.00006 0.00000 -0.00007 -2.82556 D72 -0.79029 0.00000 -0.00009 -0.00001 -0.00010 -0.79039 D73 1.04070 0.00000 -0.00004 0.00000 -0.00003 1.04067 D74 -3.11085 0.00000 -0.00003 0.00000 -0.00003 -3.11088 D75 -1.07372 0.00000 -0.00003 0.00001 -0.00001 -1.07373 D76 -1.07273 0.00000 -0.00002 0.00000 -0.00002 -1.07275 D77 1.05891 0.00000 -0.00001 0.00000 -0.00002 1.05889 D78 3.09604 0.00000 -0.00001 0.00001 0.00000 3.09604 D79 -3.11042 0.00000 0.00003 0.00000 0.00002 -3.11040 D80 -0.97879 0.00000 0.00003 0.00000 0.00003 -0.97876 D81 1.05834 0.00000 0.00003 0.00001 0.00004 1.05839 D82 -0.78054 0.00000 0.00009 0.00003 0.00012 -0.78042 D83 -2.92355 0.00000 0.00008 0.00003 0.00012 -2.92344 D84 1.33236 0.00000 0.00011 0.00003 0.00014 1.33251 D85 -2.91516 0.00000 0.00008 0.00003 0.00011 -2.91505 D86 1.22501 0.00000 0.00008 0.00003 0.00011 1.22512 D87 -0.80226 0.00000 0.00011 0.00003 0.00014 -0.80212 D88 1.33430 0.00000 0.00008 0.00002 0.00010 1.33440 D89 -0.80871 0.00000 0.00008 0.00002 0.00010 -0.80861 D90 -2.83598 0.00000 0.00011 0.00002 0.00013 -2.83585 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002284 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-9.011664D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796404 0.184587 0.006638 2 6 0 -0.572493 0.248961 0.549366 3 6 0 0.237513 1.509391 0.611146 4 6 0 -0.605840 2.768473 0.355201 5 6 0 -1.554048 2.556308 -0.832183 6 6 0 -2.507115 1.380942 -0.569833 7 6 0 -2.562752 -1.086620 -0.038140 8 6 0 -2.541096 -1.883036 -1.116060 9 6 0 -3.295285 -3.176272 -1.201800 10 6 0 -4.377855 -3.303463 -0.118333 11 6 0 -3.839215 -2.850574 1.245029 12 6 0 -3.376370 -1.387104 1.193293 13 1 0 -0.087492 -0.632755 0.964124 14 1 0 0.737892 1.589064 1.596627 15 1 0 -1.192807 3.012663 1.261394 16 1 0 -2.133634 3.476232 -1.028997 17 1 0 -3.023694 1.098720 -1.509048 18 1 0 -1.947717 -1.635103 -1.994185 19 1 0 -3.756287 -3.279110 -2.204197 20 1 0 -5.254722 -2.687348 -0.395557 21 1 0 -4.613420 -2.974856 2.023539 22 1 0 -2.790733 -1.145454 2.102832 23 1 0 1.053026 1.443271 -0.140006 24 1 0 0.052977 3.635552 0.169196 25 1 0 -0.964342 2.358513 -1.748206 26 1 0 -3.306829 1.689595 0.135031 27 1 0 -4.255037 -0.709369 1.209559 28 1 0 -2.991627 -3.497483 1.543485 29 1 0 -4.737133 -4.346581 -0.061022 30 1 0 -2.572086 -4.014450 -1.111768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340395 0.000000 3 C 2.501471 1.499536 0.000000 4 C 2.866254 2.527202 1.536893 0.000000 5 C 2.527334 2.862861 2.527632 1.534273 0.000000 6 C 1.506218 2.505344 2.990684 2.528988 1.535789 7 C 1.485012 2.467807 3.873284 4.341194 3.862500 8 C 2.467809 3.345812 4.713011 5.248463 4.556602 9 C 3.873285 4.713003 6.141895 6.708007 6.002581 10 C 4.341197 5.248459 6.708004 7.163849 6.543728 11 C 3.862498 4.556593 6.002567 6.543715 6.226650 12 C 2.524808 3.309543 4.667839 5.064292 4.793110 13 H 2.122548 1.088427 2.195225 3.493970 3.943048 14 H 3.305039 2.147031 1.108107 2.176640 3.476733 15 H 3.152262 2.920585 2.174503 1.106954 2.172975 16 H 3.467159 3.917099 3.490110 2.179697 1.104951 17 H 2.153876 3.311728 3.911438 3.479873 2.177743 18 H 2.708774 3.451172 4.631503 5.168339 4.367281 19 H 4.552596 5.492353 6.841516 7.283481 6.386265 20 H 4.513284 5.606965 6.985035 7.207061 6.432849 21 H 4.688875 5.375433 6.755359 7.199297 6.936041 22 H 2.674272 3.046021 4.294602 4.811112 4.883313 23 H 3.118500 2.131646 1.110703 2.180189 2.918012 24 H 3.918647 3.464785 2.179434 1.104745 2.179463 25 H 2.915091 3.143658 2.780648 2.172765 1.107237 26 H 2.136098 3.118283 3.580714 2.916813 2.181498 27 H 2.879418 3.862044 5.046187 5.112921 4.704115 28 H 4.165105 4.569063 6.030373 6.809274 6.660241 29 H 5.402217 6.231839 7.713062 8.238011 7.640458 30 H 4.414116 4.993437 6.432348 7.212917 6.655030 6 7 8 9 10 6 C 0.000000 7 C 2.524808 0.000000 8 C 3.309542 1.340395 0.000000 9 C 4.667846 2.501470 1.499536 0.000000 10 C 5.064303 2.866255 2.527203 1.536892 0.000000 11 C 4.793114 2.527334 2.862863 2.527630 1.534274 12 C 3.395040 1.506218 2.505343 2.990681 2.528985 13 H 3.501796 2.708771 3.451165 4.631483 5.168327 14 H 3.907293 4.552582 5.492351 6.841501 7.283459 15 H 2.782681 4.513276 5.606963 6.985030 7.207053 16 H 2.177283 4.688876 5.375440 6.755375 7.199312 17 H 1.108435 2.674275 3.046015 4.294615 4.811138 18 H 3.382045 2.122548 1.088427 2.195225 3.493968 19 H 5.093884 3.305048 2.147034 1.108106 2.176642 20 H 4.912301 3.152266 2.920583 2.174504 1.106953 21 H 5.489542 3.467159 3.917100 3.490109 2.179699 22 H 3.688666 2.153880 3.311738 3.911443 3.479875 23 H 3.586536 4.414133 4.993467 6.432370 7.212933 24 H 3.490487 5.402216 6.231846 7.713068 8.238013 25 H 2.173559 4.165115 4.569081 6.030397 6.809297 26 H 1.109794 2.879411 3.862028 5.046177 5.112916 27 H 3.254361 2.136095 3.118267 3.580696 2.916796 28 H 5.338529 2.915087 3.143660 2.780643 2.172766 29 H 6.167365 3.918648 3.464785 2.179433 1.104745 30 H 5.422929 3.118485 2.131643 1.110705 2.180187 11 12 13 14 15 11 C 0.000000 12 C 1.535789 0.000000 13 H 4.367271 3.382052 0.000000 14 H 6.386229 5.093859 2.453120 0.000000 15 H 6.432829 4.912283 3.820885 2.422110 0.000000 16 H 6.936042 5.489535 5.004298 4.324462 2.519115 17 H 4.883333 3.688678 4.211397 4.902570 3.832841 18 H 3.943050 3.501795 3.635482 5.522833 5.724544 19 H 3.476734 3.907297 5.522817 7.638261 7.626805 20 H 2.172976 2.782676 5.724539 7.626790 7.192688 21 H 1.104951 2.177282 5.204981 7.046145 6.937711 22 H 2.177745 1.108434 2.977756 4.492775 4.533356 23 H 6.655031 5.422937 2.613381 1.771005 3.077447 24 H 7.640445 6.167354 4.343971 2.587427 1.769990 25 H 6.660251 5.338533 4.131982 3.831130 3.088333 26 H 4.704111 3.254355 4.055223 4.301876 2.736474 27 H 2.181496 1.109795 4.175469 5.510169 4.820110 28 H 1.107237 2.173560 4.120234 6.307543 6.759980 29 H 2.179464 3.490486 6.038427 8.243518 8.274630 30 H 2.917998 3.586520 4.681709 7.049165 7.544178 16 17 18 19 20 16 H 0.000000 17 H 2.583645 0.000000 18 H 5.204988 2.977730 0.000000 19 H 7.046187 4.492808 2.453119 0.000000 20 H 6.937734 4.533394 3.820879 2.422121 0.000000 21 H 7.555385 5.621425 5.004299 4.324465 2.519117 22 H 5.621398 4.258670 4.211410 4.902579 3.832835 23 H 3.883045 4.314237 4.681754 7.049202 7.544203 24 H 2.498463 4.326422 6.038443 8.243545 8.274640 25 H 1.770255 2.425945 4.120255 6.307589 6.760010 26 H 2.433807 1.769829 4.175447 5.510175 4.820108 27 H 5.199109 3.489443 4.055204 4.301866 2.736451 28 H 7.482414 5.517615 4.131987 3.831125 3.088333 29 H 8.301300 5.889309 4.343970 2.587422 1.769990 30 H 7.503959 5.148426 2.613386 1.771005 3.077449 21 22 23 24 25 21 H 0.000000 22 H 2.583638 0.000000 23 H 7.503957 5.148426 0.000000 24 H 8.301285 5.889283 2.429362 0.000000 25 H 7.482423 5.517606 2.737471 2.518372 0.000000 26 H 5.199110 3.489427 4.375460 3.882810 3.079168 27 H 2.433810 1.769829 5.884786 6.206422 5.384139 28 H 1.770255 2.425957 6.603363 7.876450 7.016966 29 H 2.498465 4.326425 8.188685 9.311960 7.876473 30 H 3.883033 4.314232 6.623630 8.188672 6.603374 26 27 28 29 30 26 H 0.000000 27 H 2.794412 0.000000 28 H 5.384132 3.079171 0.000000 29 H 6.206418 3.882796 2.518373 0.000000 30 H 5.884766 4.375436 2.737451 2.429363 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742337 -0.015837 -0.087515 2 6 0 1.427289 -0.872608 -0.857867 3 6 0 2.925126 -0.935066 -0.892379 4 6 0 3.575537 -0.213804 0.298749 5 6 0 2.897496 1.139004 0.552056 6 6 0 1.403172 0.955355 0.855235 7 6 0 -0.742337 0.015846 -0.087512 8 6 0 -1.427293 0.872618 -0.857859 9 6 0 -2.925132 0.935054 -0.892382 10 6 0 -3.575540 0.213792 0.298747 11 6 0 -2.897487 -1.139010 0.552058 12 6 0 -1.403167 -0.955341 0.855245 13 1 0 0.920369 -1.567501 -1.524822 14 1 0 3.258804 -1.991460 -0.916728 15 1 0 3.495487 -0.845709 1.204086 16 1 0 3.391265 1.664423 1.389339 17 1 0 0.887476 1.935589 0.812514 18 1 0 -0.920378 1.567523 -1.524806 19 1 0 -3.258830 1.991440 -0.916750 20 1 0 -3.495499 0.845699 1.204083 21 1 0 -3.391254 -1.664433 1.389340 22 1 0 -0.887459 -1.935569 0.812551 23 1 0 3.276454 -0.482726 -1.844020 24 1 0 4.655417 -0.072375 0.113497 25 1 0 3.018749 1.787918 -0.336866 26 1 0 1.268050 0.586721 1.893259 27 1 0 -1.268061 -0.586682 1.893264 28 1 0 -3.018730 -1.787925 -0.336864 29 1 0 -4.655419 0.072353 0.113492 30 1 0 -3.276442 0.482692 -1.844020 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2831307 0.4699892 0.4548749 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6981678055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.153936083046E-01 A.U. after 8 cycles NFock= 7 Conv=0.90D-08 -V/T= 0.9996 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 -0.000000799 0.000000735 -0.000000323 2 6 -0.000000577 -0.000001572 -0.000000046 3 6 -0.000000747 0.000002740 -0.000000121 4 6 0.000001429 -0.000002456 -0.000000386 5 6 -0.000001376 0.000002594 -0.000000781 6 6 0.000001518 -0.000001442 -0.000000888 7 6 -0.000000884 0.000000178 0.000000645 8 6 0.000001227 0.000001229 -0.000000021 9 6 -0.000001777 -0.000001267 0.000001570 10 6 0.000002688 -0.000000070 -0.000001025 11 6 -0.000002293 -0.000000568 0.000002088 12 6 0.000001483 -0.000000405 -0.000000939 13 1 0.000000008 0.000000339 0.000000116 14 1 0.000000117 -0.000000404 0.000000134 15 1 -0.000000179 0.000000578 0.000000461 16 1 0.000000232 -0.000000805 0.000000764 17 1 -0.000000286 0.000000141 0.000000177 18 1 -0.000000101 -0.000000269 0.000000128 19 1 0.000000052 0.000000410 -0.000000358 20 1 -0.000000764 0.000000019 -0.000000195 21 1 0.000000272 0.000000426 -0.000001050 22 1 0.000000027 0.000000055 0.000000142 23 1 0.000000301 -0.000000045 -0.000000359 24 1 -0.000000103 0.000000250 0.000000233 25 1 0.000000729 -0.000000872 0.000000098 26 1 -0.000000520 0.000000313 0.000000472 27 1 -0.000000367 0.000000335 0.000000310 28 1 0.000000966 -0.000000006 -0.000000714 29 1 -0.000000397 0.000000099 0.000000040 30 1 0.000000120 -0.000000261 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002740 RMS 0.000000924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001589 RMS 0.000000315 Search for a local minimum. Step number 49 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -2.61D-09 DEPred=-9.01D-10 R= 2.90D+00 Trust test= 2.90D+00 RLast= 2.58D-03 DXMaxT set to 2.16D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 -1 1 1 0 ITU= -1 -1 -1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00029 0.00119 0.00130 0.00359 0.00740 Eigenvalues --- 0.01856 0.01889 0.02053 0.02095 0.02133 Eigenvalues --- 0.02384 0.03337 0.03559 0.03983 0.04059 Eigenvalues --- 0.04399 0.04933 0.05412 0.05443 0.05590 Eigenvalues --- 0.05914 0.06031 0.06196 0.06498 0.06625 Eigenvalues --- 0.06914 0.07089 0.08283 0.08367 0.08960 Eigenvalues --- 0.08963 0.08987 0.09092 0.09983 0.10056 Eigenvalues --- 0.10087 0.10121 0.10140 0.10288 0.11973 Eigenvalues --- 0.12201 0.12607 0.12634 0.14896 0.16023 Eigenvalues --- 0.16043 0.17464 0.18877 0.19168 0.19352 Eigenvalues --- 0.23194 0.23678 0.25034 0.31802 0.32764 Eigenvalues --- 0.33684 0.34801 0.36362 0.36786 0.36971 Eigenvalues --- 0.37213 0.37229 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37247 0.37409 Eigenvalues --- 0.37958 0.38708 0.40895 0.41941 0.42773 Eigenvalues --- 0.44609 0.44940 0.45135 0.45803 0.46209 Eigenvalues --- 0.46717 0.52155 0.53011 0.79329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-3.85293762D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.27081 -0.34500 0.06816 0.04001 -0.03398 Iteration 1 RMS(Cart)= 0.00004513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R2 2.84634 0.00000 0.00000 0.00000 0.00000 2.84634 R3 2.80627 0.00000 0.00000 0.00000 0.00000 2.80627 R4 2.83371 0.00000 0.00000 0.00000 0.00000 2.83372 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.90431 0.00000 -0.00001 0.00000 -0.00001 2.90430 R7 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 R8 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 R9 2.89936 0.00000 0.00000 0.00000 0.00000 2.89936 R10 2.09184 0.00000 0.00001 0.00000 0.00000 2.09184 R11 2.08767 0.00000 0.00000 0.00000 0.00000 2.08766 R12 2.90222 0.00000 0.00000 0.00000 0.00000 2.90222 R13 2.08805 0.00000 0.00000 0.00000 0.00000 2.08805 R14 2.09237 0.00000 0.00000 0.00000 0.00000 2.09238 R15 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 R16 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 R17 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R18 2.84634 0.00000 0.00000 0.00000 0.00000 2.84634 R19 2.83371 0.00000 0.00000 0.00000 0.00000 2.83372 R20 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R21 2.90431 0.00000 -0.00001 0.00000 -0.00001 2.90430 R22 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 R23 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 R24 2.89936 0.00000 0.00000 0.00000 0.00000 2.89936 R25 2.09184 0.00000 0.00001 0.00000 0.00000 2.09184 R26 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 R27 2.90222 0.00000 0.00000 0.00000 0.00000 2.90222 R28 2.08805 0.00000 0.00000 0.00000 0.00000 2.08805 R29 2.09237 0.00000 0.00000 0.00000 0.00000 2.09238 R30 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 R31 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A1 2.15037 0.00000 0.00000 0.00000 0.00000 2.15037 A2 2.12296 0.00000 0.00000 0.00000 0.00000 2.12296 A3 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A4 2.15349 0.00000 0.00000 0.00000 0.00000 2.15349 A5 2.12030 0.00000 0.00000 0.00000 0.00000 2.12030 A6 2.00922 0.00000 0.00000 0.00000 0.00000 2.00922 A7 1.96637 0.00000 0.00000 0.00000 0.00000 1.96637 A8 1.91877 0.00000 0.00000 0.00000 0.00000 1.91877 A9 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A10 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A11 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A12 1.84853 0.00000 0.00000 0.00000 0.00000 1.84853 A13 1.93342 0.00000 0.00000 0.00000 0.00000 1.93342 A14 1.91278 0.00000 0.00000 0.00000 0.00000 1.91279 A15 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A16 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A17 1.92494 0.00000 0.00000 0.00000 0.00000 1.92494 A18 1.85554 0.00000 -0.00001 0.00000 -0.00001 1.85553 A19 1.93602 0.00000 0.00000 0.00000 0.00000 1.93602 A20 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A21 1.91326 0.00000 0.00000 0.00000 -0.00001 1.91325 A22 1.91992 0.00000 0.00000 0.00000 0.00000 1.91992 A23 1.91253 0.00000 0.00000 0.00000 -0.00001 1.91252 A24 1.85535 0.00000 0.00001 0.00000 0.00001 1.85536 A25 1.96106 0.00000 0.00000 0.00000 0.00000 1.96107 A26 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A27 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A28 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A29 1.92072 0.00000 0.00000 0.00000 0.00000 1.92072 A30 1.84746 0.00000 0.00000 0.00000 0.00000 1.84746 A31 2.12296 0.00000 0.00000 0.00000 0.00000 2.12296 A32 2.00962 0.00000 0.00000 0.00000 0.00000 2.00963 A33 2.15037 0.00000 0.00000 0.00000 0.00000 2.15037 A34 2.15349 0.00000 0.00000 0.00000 0.00000 2.15349 A35 2.12030 0.00000 0.00000 0.00000 0.00000 2.12030 A36 2.00922 0.00000 0.00000 0.00000 0.00000 2.00922 A37 1.96637 0.00000 0.00000 0.00000 0.00000 1.96637 A38 1.91878 0.00000 0.00000 0.00000 -0.00001 1.91877 A39 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A40 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A41 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A42 1.84853 0.00000 0.00000 0.00000 0.00000 1.84853 A43 1.93341 0.00000 0.00000 0.00000 0.00000 1.93342 A44 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A45 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A46 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A47 1.92494 0.00000 0.00000 0.00000 0.00000 1.92494 A48 1.85554 0.00000 -0.00001 0.00000 -0.00001 1.85553 A49 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A50 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A51 1.91326 0.00000 0.00000 0.00000 -0.00001 1.91325 A52 1.91992 0.00000 0.00000 0.00000 0.00000 1.91992 A53 1.91253 0.00000 0.00000 0.00000 -0.00001 1.91253 A54 1.85535 0.00000 0.00001 0.00000 0.00001 1.85536 A55 1.96106 0.00000 0.00000 0.00000 0.00000 1.96107 A56 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A57 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A58 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A59 1.92072 0.00000 0.00000 0.00000 0.00000 1.92072 A60 1.84746 0.00000 0.00000 0.00000 0.00000 1.84746 D1 -0.02818 0.00000 0.00001 0.00000 0.00000 -0.02817 D2 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D3 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D4 0.01702 0.00000 0.00000 0.00000 -0.00001 0.01702 D5 0.28494 0.00000 0.00000 -0.00001 -0.00001 0.28493 D6 2.42636 0.00000 0.00000 -0.00001 -0.00001 2.42635 D7 -1.84313 0.00000 0.00000 -0.00001 -0.00001 -1.84314 D8 -2.87949 0.00000 0.00000 -0.00001 -0.00001 -2.87949 D9 -0.73807 0.00000 0.00001 -0.00001 0.00000 -0.73807 D10 1.27563 0.00000 0.00000 -0.00001 0.00000 1.27563 D11 -1.65957 0.00000 -0.00002 -0.00005 -0.00007 -1.65964 D12 1.50447 0.00000 -0.00002 -0.00005 -0.00008 1.50439 D13 1.50446 0.00000 -0.00002 -0.00005 -0.00007 1.50439 D14 -1.61469 0.00000 -0.00003 -0.00005 -0.00008 -1.61477 D15 0.27677 0.00000 -0.00001 0.00001 0.00000 0.27677 D16 2.41794 0.00000 -0.00001 0.00002 0.00000 2.41794 D17 -1.85032 0.00000 -0.00001 0.00002 0.00000 -1.85032 D18 -2.88453 0.00000 -0.00001 0.00001 0.00001 -2.88452 D19 -0.74336 0.00000 -0.00001 0.00001 0.00001 -0.74335 D20 1.27157 0.00000 -0.00001 0.00001 0.00000 1.27157 D21 -0.77125 0.00000 0.00001 -0.00001 0.00000 -0.77125 D22 1.34279 0.00000 0.00001 -0.00001 0.00000 1.34278 D23 -2.90523 0.00000 0.00000 -0.00001 -0.00001 -2.90524 D24 -2.91480 0.00000 0.00001 -0.00001 0.00000 -2.91480 D25 -0.80077 0.00000 0.00001 -0.00001 0.00000 -0.80077 D26 1.23440 0.00000 0.00000 -0.00001 0.00000 1.23439 D27 1.34361 0.00000 0.00001 -0.00001 0.00000 1.34361 D28 -2.82554 0.00000 0.00001 -0.00001 0.00000 -2.82554 D29 -0.79037 0.00000 0.00000 -0.00001 -0.00001 -0.79038 D30 1.04066 0.00000 0.00000 0.00000 -0.00001 1.04066 D31 -3.11088 0.00000 0.00000 0.00000 -0.00001 -3.11088 D32 -1.07374 0.00000 0.00000 0.00000 0.00000 -1.07373 D33 -1.07275 0.00000 -0.00001 0.00000 -0.00001 -1.07276 D34 1.05889 0.00000 0.00000 0.00000 -0.00001 1.05888 D35 3.09604 0.00000 0.00000 0.00000 0.00000 3.09604 D36 -3.11040 0.00000 0.00000 0.00000 0.00000 -3.11040 D37 -0.97876 0.00000 0.00000 0.00000 0.00000 -0.97876 D38 1.05838 0.00000 0.00001 0.00000 0.00001 1.05839 D39 -0.78041 0.00000 0.00000 0.00001 0.00001 -0.78040 D40 -2.92341 0.00000 0.00000 0.00001 0.00001 -2.92341 D41 1.33253 0.00000 0.00000 0.00001 0.00001 1.33254 D42 -2.91504 0.00000 0.00000 0.00001 0.00001 -2.91503 D43 1.22514 0.00000 0.00000 0.00001 0.00001 1.22515 D44 -0.80210 0.00000 0.00000 0.00001 0.00001 -0.80209 D45 1.33442 0.00000 -0.00001 0.00001 0.00000 1.33442 D46 -0.80859 0.00000 -0.00001 0.00001 -0.00001 -0.80859 D47 -2.83583 0.00000 -0.00001 0.00001 0.00000 -2.83583 D48 3.13767 0.00000 0.00001 0.00000 0.00001 3.13768 D49 0.01701 0.00000 0.00000 0.00000 0.00000 0.01701 D50 -0.02820 0.00000 0.00001 0.00000 0.00001 -0.02819 D51 3.13432 0.00000 0.00001 0.00000 0.00001 3.13433 D52 -2.87947 0.00000 -0.00002 0.00000 -0.00001 -2.87948 D53 -0.73804 0.00000 -0.00002 0.00000 -0.00001 -0.73805 D54 1.27565 0.00000 -0.00002 0.00000 -0.00002 1.27564 D55 0.28496 0.00000 -0.00002 0.00000 -0.00002 0.28494 D56 2.42639 0.00000 -0.00002 0.00000 -0.00002 2.42637 D57 -1.84310 0.00000 -0.00002 0.00000 -0.00002 -1.84312 D58 0.27679 0.00000 0.00000 -0.00001 0.00000 0.27679 D59 2.41797 0.00000 0.00000 -0.00001 0.00000 2.41797 D60 -1.85029 0.00000 0.00000 -0.00001 0.00000 -1.85030 D61 -2.88452 0.00000 0.00001 -0.00001 0.00000 -2.88451 D62 -0.74333 0.00000 0.00001 -0.00001 0.00000 -0.74333 D63 1.27159 0.00000 0.00001 -0.00001 0.00000 1.27159 D64 -0.77126 0.00000 -0.00001 0.00000 0.00000 -0.77126 D65 1.34278 0.00000 -0.00001 0.00001 0.00000 1.34277 D66 -2.90524 0.00000 -0.00002 0.00001 -0.00001 -2.90525 D67 -2.91482 0.00000 0.00000 0.00001 0.00000 -2.91482 D68 -0.80079 0.00000 -0.00001 0.00001 0.00000 -0.80079 D69 1.23438 0.00000 -0.00001 0.00001 0.00000 1.23437 D70 1.34360 0.00000 -0.00001 0.00001 0.00000 1.34360 D71 -2.82556 0.00000 -0.00001 0.00001 0.00000 -2.82556 D72 -0.79039 0.00000 -0.00001 0.00001 -0.00001 -0.79039 D73 1.04067 0.00000 0.00000 0.00000 -0.00001 1.04066 D74 -3.11088 0.00000 0.00000 0.00000 0.00000 -3.11088 D75 -1.07373 0.00000 0.00000 0.00000 0.00001 -1.07373 D76 -1.07275 0.00000 0.00000 0.00000 -0.00001 -1.07276 D77 1.05889 0.00000 0.00000 0.00000 -0.00001 1.05889 D78 3.09604 0.00000 0.00001 0.00000 0.00000 3.09604 D79 -3.11040 0.00000 0.00000 0.00000 0.00000 -3.11040 D80 -0.97876 0.00000 0.00000 0.00000 0.00000 -0.97876 D81 1.05839 0.00000 0.00001 0.00000 0.00001 1.05840 D82 -0.78042 0.00000 0.00002 0.00000 0.00002 -0.78041 D83 -2.92344 0.00000 0.00002 0.00000 0.00002 -2.92342 D84 1.33251 0.00000 0.00002 0.00000 0.00002 1.33253 D85 -2.91505 0.00000 0.00002 0.00000 0.00002 -2.91503 D86 1.22512 0.00000 0.00002 0.00000 0.00001 1.22513 D87 -0.80212 0.00000 0.00002 0.00000 0.00002 -0.80210 D88 1.33440 0.00000 0.00001 0.00000 0.00001 1.33441 D89 -0.80861 0.00000 0.00001 -0.00001 0.00000 -0.80861 D90 -2.83585 0.00000 0.00001 0.00000 0.00001 -2.83584 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-7.035054D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3404 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.485 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4995 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5369 -DE/DX = 0.0 ! ! R7 R(3,14) 1.1081 -DE/DX = 0.0 ! ! R8 R(3,23) 1.1107 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5343 -DE/DX = 0.0 ! ! R10 R(4,15) 1.107 -DE/DX = 0.0 ! ! R11 R(4,24) 1.1047 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5358 -DE/DX = 0.0 ! ! R13 R(5,16) 1.105 -DE/DX = 0.0 ! ! R14 R(5,25) 1.1072 -DE/DX = 0.0 ! ! R15 R(6,17) 1.1084 -DE/DX = 0.0 ! ! R16 R(6,26) 1.1098 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3404 -DE/DX = 0.0 ! ! R18 R(7,12) 1.5062 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4995 -DE/DX = 0.0 ! ! R20 R(8,18) 1.0884 -DE/DX = 0.0 ! ! R21 R(9,10) 1.5369 -DE/DX = 0.0 ! ! R22 R(9,19) 1.1081 -DE/DX = 0.0 ! ! R23 R(9,30) 1.1107 -DE/DX = 0.0 ! ! R24 R(10,11) 1.5343 -DE/DX = 0.0 ! ! R25 R(10,20) 1.107 -DE/DX = 0.0 ! ! R26 R(10,29) 1.1047 -DE/DX = 0.0 ! ! R27 R(11,12) 1.5358 -DE/DX = 0.0 ! ! R28 R(11,21) 1.105 -DE/DX = 0.0 ! ! R29 R(11,28) 1.1072 -DE/DX = 0.0 ! ! R30 R(12,22) 1.1084 -DE/DX = 0.0 ! ! R31 R(12,27) 1.1098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.2071 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6366 -DE/DX = 0.0 ! ! A3 A(6,1,7) 115.143 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3862 -DE/DX = 0.0 ! ! A5 A(1,2,13) 121.4841 -DE/DX = 0.0 ! ! A6 A(3,2,13) 115.1199 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.6645 -DE/DX = 0.0 ! ! A8 A(2,3,14) 109.9376 -DE/DX = 0.0 ! ! A9 A(2,3,23) 108.5849 -DE/DX = 0.0 ! ! A10 A(4,3,14) 109.6937 -DE/DX = 0.0 ! ! A11 A(4,3,23) 109.8188 -DE/DX = 0.0 ! ! A12 A(14,3,23) 105.9128 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.7766 -DE/DX = 0.0 ! ! A14 A(3,4,15) 109.5945 -DE/DX = 0.0 ! ! A15 A(3,4,24) 110.108 -DE/DX = 0.0 ! ! A16 A(5,4,15) 109.6544 -DE/DX = 0.0 ! ! A17 A(5,4,24) 110.2911 -DE/DX = 0.0 ! ! A18 A(15,4,24) 106.3147 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.9255 -DE/DX = 0.0 ! ! A20 A(4,5,16) 110.2973 -DE/DX = 0.0 ! ! A21 A(4,5,25) 109.6216 -DE/DX = 0.0 ! ! A22 A(6,5,16) 110.0036 -DE/DX = 0.0 ! ! A23 A(6,5,25) 109.5799 -DE/DX = 0.0 ! ! A24 A(16,5,25) 106.3038 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.3607 -DE/DX = 0.0 ! ! A26 A(1,6,17) 109.9968 -DE/DX = 0.0 ! ! A27 A(1,6,26) 108.532 -DE/DX = 0.0 ! ! A28 A(5,6,17) 109.8359 -DE/DX = 0.0 ! ! A29 A(5,6,26) 110.0493 -DE/DX = 0.0 ! ! A30 A(17,6,26) 105.8518 -DE/DX = 0.0 ! ! A31 A(1,7,8) 121.6367 -DE/DX = 0.0 ! ! A32 A(1,7,12) 115.143 -DE/DX = 0.0 ! ! A33 A(8,7,12) 123.207 -DE/DX = 0.0 ! ! A34 A(7,8,9) 123.3861 -DE/DX = 0.0 ! ! A35 A(7,8,18) 121.4841 -DE/DX = 0.0 ! ! A36 A(9,8,18) 115.1199 -DE/DX = 0.0 ! ! A37 A(8,9,10) 112.6645 -DE/DX = 0.0 ! ! A38 A(8,9,19) 109.9379 -DE/DX = 0.0 ! ! A39 A(8,9,30) 108.5846 -DE/DX = 0.0 ! ! A40 A(10,9,19) 109.6939 -DE/DX = 0.0 ! ! A41 A(10,9,30) 109.8186 -DE/DX = 0.0 ! ! A42 A(19,9,30) 105.9128 -DE/DX = 0.0 ! ! A43 A(9,10,11) 110.7764 -DE/DX = 0.0 ! ! A44 A(9,10,20) 109.5946 -DE/DX = 0.0 ! ! A45 A(9,10,29) 110.108 -DE/DX = 0.0 ! ! A46 A(11,10,20) 109.6545 -DE/DX = 0.0 ! ! A47 A(11,10,29) 110.2911 -DE/DX = 0.0 ! ! A48 A(20,10,29) 106.3147 -DE/DX = 0.0 ! ! A49 A(10,11,12) 110.9253 -DE/DX = 0.0 ! ! A50 A(10,11,21) 110.2974 -DE/DX = 0.0 ! ! A51 A(10,11,28) 109.6216 -DE/DX = 0.0 ! ! A52 A(12,11,21) 110.0035 -DE/DX = 0.0 ! ! A53 A(12,11,28) 109.58 -DE/DX = 0.0 ! ! A54 A(21,11,28) 106.3038 -DE/DX = 0.0 ! ! A55 A(7,12,11) 112.3607 -DE/DX = 0.0 ! ! A56 A(7,12,22) 109.9972 -DE/DX = 0.0 ! ! A57 A(7,12,27) 108.5317 -DE/DX = 0.0 ! ! A58 A(11,12,22) 109.8361 -DE/DX = 0.0 ! ! A59 A(11,12,27) 110.0491 -DE/DX = 0.0 ! ! A60 A(22,12,27) 105.8518 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.6143 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.5844 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.7766 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 0.9753 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 16.3258 -DE/DX = 0.0 ! ! D6 D(2,1,6,17) 139.0201 -DE/DX = 0.0 ! ! D7 D(2,1,6,26) -105.6037 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -164.9824 -DE/DX = 0.0 ! ! D9 D(7,1,6,17) -42.288 -DE/DX = 0.0 ! ! D10 D(7,1,6,26) 73.0881 -DE/DX = 0.0 ! ! D11 D(2,1,7,8) -95.0864 -DE/DX = 0.0 ! ! D12 D(2,1,7,12) 86.1996 -DE/DX = 0.0 ! ! D13 D(6,1,7,8) 86.1992 -DE/DX = 0.0 ! ! D14 D(6,1,7,12) -92.5148 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 15.8576 -DE/DX = 0.0 ! ! D16 D(1,2,3,14) 138.5378 -DE/DX = 0.0 ! ! D17 D(1,2,3,23) -106.0157 -DE/DX = 0.0 ! ! D18 D(13,2,3,4) -165.2714 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -42.5912 -DE/DX = 0.0 ! ! D20 D(13,2,3,23) 72.8553 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -44.1892 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) 76.9359 -DE/DX = 0.0 ! ! D23 D(2,3,4,24) -166.4576 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) -167.006 -DE/DX = 0.0 ! ! D25 D(14,3,4,15) -45.8809 -DE/DX = 0.0 ! ! D26 D(14,3,4,24) 70.7256 -DE/DX = 0.0 ! ! D27 D(23,3,4,5) 76.9834 -DE/DX = 0.0 ! ! D28 D(23,3,4,15) -161.8914 -DE/DX = 0.0 ! ! D29 D(23,3,4,24) -45.2849 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 59.6256 -DE/DX = 0.0 ! ! D31 D(3,4,5,16) -178.2402 -DE/DX = 0.0 ! ! D32 D(3,4,5,25) -61.5205 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -61.4641 -DE/DX = 0.0 ! ! D34 D(15,4,5,16) 60.6701 -DE/DX = 0.0 ! ! D35 D(15,4,5,25) 177.3898 -DE/DX = 0.0 ! ! D36 D(24,4,5,6) -178.2129 -DE/DX = 0.0 ! ! D37 D(24,4,5,16) -56.0787 -DE/DX = 0.0 ! ! D38 D(24,4,5,25) 60.641 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -44.7143 -DE/DX = 0.0 ! ! D40 D(4,5,6,17) -167.4993 -DE/DX = 0.0 ! ! D41 D(4,5,6,26) 76.3484 -DE/DX = 0.0 ! ! D42 D(16,5,6,1) -167.0195 -DE/DX = 0.0 ! ! D43 D(16,5,6,17) 70.1954 -DE/DX = 0.0 ! ! D44 D(16,5,6,26) -45.9569 -DE/DX = 0.0 ! ! D45 D(25,5,6,1) 76.4564 -DE/DX = 0.0 ! ! D46 D(25,5,6,17) -46.3286 -DE/DX = 0.0 ! ! D47 D(25,5,6,26) -162.4809 -DE/DX = 0.0 ! ! D48 D(1,7,8,9) 179.7754 -DE/DX = 0.0 ! ! D49 D(1,7,8,18) 0.9745 -DE/DX = 0.0 ! ! D50 D(12,7,8,9) -1.616 -DE/DX = 0.0 ! ! D51 D(12,7,8,18) 179.5831 -DE/DX = 0.0 ! ! D52 D(1,7,12,11) -164.9814 -DE/DX = 0.0 ! ! D53 D(1,7,12,22) -42.2866 -DE/DX = 0.0 ! ! D54 D(1,7,12,27) 73.0896 -DE/DX = 0.0 ! ! D55 D(8,7,12,11) 16.3272 -DE/DX = 0.0 ! ! D56 D(8,7,12,22) 139.022 -DE/DX = 0.0 ! ! D57 D(8,7,12,27) -105.6018 -DE/DX = 0.0 ! ! D58 D(7,8,9,10) 15.8588 -DE/DX = 0.0 ! ! D59 D(7,8,9,19) 138.5395 -DE/DX = 0.0 ! ! D60 D(7,8,9,30) -106.014 -DE/DX = 0.0 ! ! D61 D(18,8,9,10) -165.2706 -DE/DX = 0.0 ! ! D62 D(18,8,9,19) -42.5899 -DE/DX = 0.0 ! ! D63 D(18,8,9,30) 72.8566 -DE/DX = 0.0 ! ! D64 D(8,9,10,11) -44.1897 -DE/DX = 0.0 ! ! D65 D(8,9,10,20) 76.9354 -DE/DX = 0.0 ! ! D66 D(8,9,10,29) -166.458 -DE/DX = 0.0 ! ! D67 D(19,9,10,11) -167.0071 -DE/DX = 0.0 ! ! D68 D(19,9,10,20) -45.8819 -DE/DX = 0.0 ! ! D69 D(19,9,10,29) 70.7246 -DE/DX = 0.0 ! ! D70 D(30,9,10,11) 76.9824 -DE/DX = 0.0 ! ! D71 D(30,9,10,20) -161.8925 -DE/DX = 0.0 ! ! D72 D(30,9,10,29) -45.2859 -DE/DX = 0.0 ! ! D73 D(9,10,11,12) 59.6259 -DE/DX = 0.0 ! ! D74 D(9,10,11,21) -178.2401 -DE/DX = 0.0 ! ! D75 D(9,10,11,28) -61.5203 -DE/DX = 0.0 ! ! D76 D(20,10,11,12) -61.4639 -DE/DX = 0.0 ! ! D77 D(20,10,11,21) 60.6701 -DE/DX = 0.0 ! ! D78 D(20,10,11,28) 177.3899 -DE/DX = 0.0 ! ! D79 D(29,10,11,12) -178.2128 -DE/DX = 0.0 ! ! D80 D(29,10,11,21) -56.0787 -DE/DX = 0.0 ! ! D81 D(29,10,11,28) 60.641 -DE/DX = 0.0 ! ! D82 D(10,11,12,7) -44.715 -DE/DX = 0.0 ! ! D83 D(10,11,12,22) -167.5006 -DE/DX = 0.0 ! ! D84 D(10,11,12,27) 76.3471 -DE/DX = 0.0 ! ! D85 D(21,11,12,7) -167.0201 -DE/DX = 0.0 ! ! D86 D(21,11,12,22) 70.1943 -DE/DX = 0.0 ! ! D87 D(21,11,12,27) -45.9581 -DE/DX = 0.0 ! ! D88 D(28,11,12,7) 76.4557 -DE/DX = 0.0 ! ! D89 D(28,11,12,22) -46.3299 -DE/DX = 0.0 ! ! D90 D(28,11,12,27) -162.4822 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796404 0.184587 0.006638 2 6 0 -0.572493 0.248961 0.549366 3 6 0 0.237513 1.509391 0.611146 4 6 0 -0.605840 2.768473 0.355201 5 6 0 -1.554048 2.556308 -0.832183 6 6 0 -2.507115 1.380942 -0.569833 7 6 0 -2.562752 -1.086620 -0.038140 8 6 0 -2.541096 -1.883036 -1.116060 9 6 0 -3.295285 -3.176272 -1.201800 10 6 0 -4.377855 -3.303463 -0.118333 11 6 0 -3.839215 -2.850574 1.245029 12 6 0 -3.376370 -1.387104 1.193293 13 1 0 -0.087492 -0.632755 0.964124 14 1 0 0.737892 1.589064 1.596627 15 1 0 -1.192807 3.012663 1.261394 16 1 0 -2.133634 3.476232 -1.028997 17 1 0 -3.023694 1.098720 -1.509048 18 1 0 -1.947717 -1.635103 -1.994185 19 1 0 -3.756287 -3.279110 -2.204197 20 1 0 -5.254722 -2.687348 -0.395557 21 1 0 -4.613420 -2.974856 2.023539 22 1 0 -2.790733 -1.145454 2.102832 23 1 0 1.053026 1.443271 -0.140006 24 1 0 0.052977 3.635552 0.169196 25 1 0 -0.964342 2.358513 -1.748206 26 1 0 -3.306829 1.689595 0.135031 27 1 0 -4.255037 -0.709369 1.209559 28 1 0 -2.991627 -3.497483 1.543485 29 1 0 -4.737133 -4.346581 -0.061022 30 1 0 -2.572086 -4.014450 -1.111768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340395 0.000000 3 C 2.501471 1.499536 0.000000 4 C 2.866254 2.527202 1.536893 0.000000 5 C 2.527334 2.862861 2.527632 1.534273 0.000000 6 C 1.506218 2.505344 2.990684 2.528988 1.535789 7 C 1.485012 2.467807 3.873284 4.341194 3.862500 8 C 2.467809 3.345812 4.713011 5.248463 4.556602 9 C 3.873285 4.713003 6.141895 6.708007 6.002581 10 C 4.341197 5.248459 6.708004 7.163849 6.543728 11 C 3.862498 4.556593 6.002567 6.543715 6.226650 12 C 2.524808 3.309543 4.667839 5.064292 4.793110 13 H 2.122548 1.088427 2.195225 3.493970 3.943048 14 H 3.305039 2.147031 1.108107 2.176640 3.476733 15 H 3.152262 2.920585 2.174503 1.106954 2.172975 16 H 3.467159 3.917099 3.490110 2.179697 1.104951 17 H 2.153876 3.311728 3.911438 3.479873 2.177743 18 H 2.708774 3.451172 4.631503 5.168339 4.367281 19 H 4.552596 5.492353 6.841516 7.283481 6.386265 20 H 4.513284 5.606965 6.985035 7.207061 6.432849 21 H 4.688875 5.375433 6.755359 7.199297 6.936041 22 H 2.674272 3.046021 4.294602 4.811112 4.883313 23 H 3.118500 2.131646 1.110703 2.180189 2.918012 24 H 3.918647 3.464785 2.179434 1.104745 2.179463 25 H 2.915091 3.143658 2.780648 2.172765 1.107237 26 H 2.136098 3.118283 3.580714 2.916813 2.181498 27 H 2.879418 3.862044 5.046187 5.112921 4.704115 28 H 4.165105 4.569063 6.030373 6.809274 6.660241 29 H 5.402217 6.231839 7.713062 8.238011 7.640458 30 H 4.414116 4.993437 6.432348 7.212917 6.655030 6 7 8 9 10 6 C 0.000000 7 C 2.524808 0.000000 8 C 3.309542 1.340395 0.000000 9 C 4.667846 2.501470 1.499536 0.000000 10 C 5.064303 2.866255 2.527203 1.536892 0.000000 11 C 4.793114 2.527334 2.862863 2.527630 1.534274 12 C 3.395040 1.506218 2.505343 2.990681 2.528985 13 H 3.501796 2.708771 3.451165 4.631483 5.168327 14 H 3.907293 4.552582 5.492351 6.841501 7.283459 15 H 2.782681 4.513276 5.606963 6.985030 7.207053 16 H 2.177283 4.688876 5.375440 6.755375 7.199312 17 H 1.108435 2.674275 3.046015 4.294615 4.811138 18 H 3.382045 2.122548 1.088427 2.195225 3.493968 19 H 5.093884 3.305048 2.147034 1.108106 2.176642 20 H 4.912301 3.152266 2.920583 2.174504 1.106953 21 H 5.489542 3.467159 3.917100 3.490109 2.179699 22 H 3.688666 2.153880 3.311738 3.911443 3.479875 23 H 3.586536 4.414133 4.993467 6.432370 7.212933 24 H 3.490487 5.402216 6.231846 7.713068 8.238013 25 H 2.173559 4.165115 4.569081 6.030397 6.809297 26 H 1.109794 2.879411 3.862028 5.046177 5.112916 27 H 3.254361 2.136095 3.118267 3.580696 2.916796 28 H 5.338529 2.915087 3.143660 2.780643 2.172766 29 H 6.167365 3.918648 3.464785 2.179433 1.104745 30 H 5.422929 3.118485 2.131643 1.110705 2.180187 11 12 13 14 15 11 C 0.000000 12 C 1.535789 0.000000 13 H 4.367271 3.382052 0.000000 14 H 6.386229 5.093859 2.453120 0.000000 15 H 6.432829 4.912283 3.820885 2.422110 0.000000 16 H 6.936042 5.489535 5.004298 4.324462 2.519115 17 H 4.883333 3.688678 4.211397 4.902570 3.832841 18 H 3.943050 3.501795 3.635482 5.522833 5.724544 19 H 3.476734 3.907297 5.522817 7.638261 7.626805 20 H 2.172976 2.782676 5.724539 7.626790 7.192688 21 H 1.104951 2.177282 5.204981 7.046145 6.937711 22 H 2.177745 1.108434 2.977756 4.492775 4.533356 23 H 6.655031 5.422937 2.613381 1.771005 3.077447 24 H 7.640445 6.167354 4.343971 2.587427 1.769990 25 H 6.660251 5.338533 4.131982 3.831130 3.088333 26 H 4.704111 3.254355 4.055223 4.301876 2.736474 27 H 2.181496 1.109795 4.175469 5.510169 4.820110 28 H 1.107237 2.173560 4.120234 6.307543 6.759980 29 H 2.179464 3.490486 6.038427 8.243518 8.274630 30 H 2.917998 3.586520 4.681709 7.049165 7.544178 16 17 18 19 20 16 H 0.000000 17 H 2.583645 0.000000 18 H 5.204988 2.977730 0.000000 19 H 7.046187 4.492808 2.453119 0.000000 20 H 6.937734 4.533394 3.820879 2.422121 0.000000 21 H 7.555385 5.621425 5.004299 4.324465 2.519117 22 H 5.621398 4.258670 4.211410 4.902579 3.832835 23 H 3.883045 4.314237 4.681754 7.049202 7.544203 24 H 2.498463 4.326422 6.038443 8.243545 8.274640 25 H 1.770255 2.425945 4.120255 6.307589 6.760010 26 H 2.433807 1.769829 4.175447 5.510175 4.820108 27 H 5.199109 3.489443 4.055204 4.301866 2.736451 28 H 7.482414 5.517615 4.131987 3.831125 3.088333 29 H 8.301300 5.889309 4.343970 2.587422 1.769990 30 H 7.503959 5.148426 2.613386 1.771005 3.077449 21 22 23 24 25 21 H 0.000000 22 H 2.583638 0.000000 23 H 7.503957 5.148426 0.000000 24 H 8.301285 5.889283 2.429362 0.000000 25 H 7.482423 5.517606 2.737471 2.518372 0.000000 26 H 5.199110 3.489427 4.375460 3.882810 3.079168 27 H 2.433810 1.769829 5.884786 6.206422 5.384139 28 H 1.770255 2.425957 6.603363 7.876450 7.016966 29 H 2.498465 4.326425 8.188685 9.311960 7.876473 30 H 3.883033 4.314232 6.623630 8.188672 6.603374 26 27 28 29 30 26 H 0.000000 27 H 2.794412 0.000000 28 H 5.384132 3.079171 0.000000 29 H 6.206418 3.882796 2.518373 0.000000 30 H 5.884766 4.375436 2.737451 2.429363 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742337 -0.015837 -0.087515 2 6 0 1.427289 -0.872608 -0.857867 3 6 0 2.925126 -0.935066 -0.892379 4 6 0 3.575537 -0.213804 0.298749 5 6 0 2.897496 1.139004 0.552056 6 6 0 1.403172 0.955355 0.855235 7 6 0 -0.742337 0.015846 -0.087512 8 6 0 -1.427293 0.872618 -0.857859 9 6 0 -2.925132 0.935054 -0.892382 10 6 0 -3.575540 0.213792 0.298747 11 6 0 -2.897487 -1.139010 0.552058 12 6 0 -1.403167 -0.955341 0.855245 13 1 0 0.920369 -1.567501 -1.524822 14 1 0 3.258804 -1.991460 -0.916728 15 1 0 3.495487 -0.845709 1.204086 16 1 0 3.391265 1.664423 1.389339 17 1 0 0.887476 1.935589 0.812514 18 1 0 -0.920378 1.567523 -1.524806 19 1 0 -3.258830 1.991440 -0.916750 20 1 0 -3.495499 0.845699 1.204083 21 1 0 -3.391254 -1.664433 1.389340 22 1 0 -0.887459 -1.935569 0.812551 23 1 0 3.276454 -0.482726 -1.844020 24 1 0 4.655417 -0.072375 0.113497 25 1 0 3.018749 1.787918 -0.336866 26 1 0 1.268050 0.586721 1.893259 27 1 0 -1.268061 -0.586682 1.893264 28 1 0 -3.018730 -1.787925 -0.336864 29 1 0 -4.655419 0.072353 0.113492 30 1 0 -3.276442 0.482692 -1.844020 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2831307 0.4699892 0.4548749 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08344 -1.06747 -0.98417 -0.94958 -0.94635 Alpha occ. eigenvalues -- -0.90064 -0.79620 -0.78863 -0.77773 -0.73869 Alpha occ. eigenvalues -- -0.65044 -0.63387 -0.61574 -0.56689 -0.55320 Alpha occ. eigenvalues -- -0.53363 -0.53214 -0.52589 -0.50857 -0.50432 Alpha occ. eigenvalues -- -0.48458 -0.47896 -0.47207 -0.47023 -0.46701 Alpha occ. eigenvalues -- -0.42425 -0.41875 -0.41590 -0.41089 -0.41069 Alpha occ. eigenvalues -- -0.38915 -0.34128 -0.33356 Alpha virt. eigenvalues -- 0.05302 0.05757 0.13970 0.15400 0.15413 Alpha virt. eigenvalues -- 0.15665 0.16687 0.17089 0.17161 0.17715 Alpha virt. eigenvalues -- 0.17715 0.18582 0.19950 0.20985 0.20997 Alpha virt. eigenvalues -- 0.21386 0.21502 0.22254 0.22373 0.22460 Alpha virt. eigenvalues -- 0.22493 0.22674 0.23199 0.23810 0.23833 Alpha virt. eigenvalues -- 0.24031 0.24038 0.24222 0.24293 0.24445 Alpha virt. eigenvalues -- 0.24450 0.24860 0.24912 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08344 -1.06747 -0.98417 -0.94958 -0.94635 1 1 C 1S 0.34060 0.16779 0.36828 -0.01672 0.07014 2 1PX 0.00515 0.12740 -0.11840 -0.01290 0.00044 3 1PY -0.00418 -0.00254 -0.00577 0.14570 -0.10038 4 1PZ -0.00022 -0.00100 -0.00620 0.09030 -0.13236 5 2 C 1S 0.25376 0.21826 0.10814 -0.27237 0.29399 6 1PX -0.00409 0.06135 -0.16126 -0.05261 0.04034 7 1PY 0.06505 0.04522 0.06308 0.03089 -0.00870 8 1PZ 0.06136 0.04272 0.05287 0.01370 -0.02013 9 3 C 1S 0.20975 0.26883 -0.22815 -0.29457 0.28224 10 1PX -0.03413 -0.02375 -0.06665 0.04968 -0.06016 11 1PY 0.03851 0.04494 -0.02513 0.02669 -0.02707 12 1PZ 0.04289 0.05201 -0.04208 0.01732 -0.02511 13 4 C 1S 0.22078 0.29040 -0.30958 -0.02849 -0.00577 14 1PX -0.05710 -0.06265 0.00703 -0.00167 0.00004 15 1PY 0.02032 0.02303 -0.00601 0.10481 -0.10631 16 1PZ -0.02025 -0.02783 0.02929 0.07993 -0.08121 17 5 C 1S 0.23357 0.28190 -0.17775 0.26043 -0.27674 18 1PX -0.03885 -0.02491 -0.07495 -0.06423 0.05061 19 1PY -0.05321 -0.06531 0.05344 0.03377 -0.02651 20 1PZ -0.01112 -0.01442 0.01631 0.03897 -0.04112 21 6 C 1S 0.26847 0.22951 0.11919 0.29711 -0.27360 22 1PX 0.01089 0.06345 -0.12109 0.04290 -0.05952 23 1PY -0.04711 -0.03022 -0.04414 0.04456 -0.03862 24 1PZ -0.05137 -0.03817 -0.03643 0.00978 -0.03020 25 7 C 1S 0.34060 -0.16779 0.36828 0.01671 0.07015 26 1PX -0.00516 0.12740 0.11840 -0.01290 -0.00045 27 1PY 0.00418 -0.00254 0.00577 0.14570 0.10039 28 1PZ -0.00022 0.00099 -0.00620 -0.09029 -0.13236 29 8 C 1S 0.25377 -0.21825 0.10815 0.27235 0.29401 30 1PX 0.00409 0.06135 0.16126 -0.05260 -0.04035 31 1PY -0.06505 0.04522 -0.06307 0.03088 0.00870 32 1PZ 0.06136 -0.04272 0.05287 -0.01370 -0.02013 33 9 C 1S 0.20976 -0.26883 -0.22815 0.29455 0.28226 34 1PX 0.03413 -0.02375 0.06665 0.04967 0.06016 35 1PY -0.03851 0.04493 0.02513 0.02669 0.02707 36 1PZ 0.04289 -0.05201 -0.04208 -0.01732 -0.02511 37 10 C 1S 0.22078 -0.29039 -0.30958 0.02849 -0.00577 38 1PX 0.05711 -0.06265 -0.00703 -0.00167 -0.00004 39 1PY -0.02032 0.02303 0.00601 0.10480 0.10632 40 1PZ -0.02025 0.02783 0.02929 -0.07993 -0.08121 41 11 C 1S 0.23357 -0.28190 -0.17775 -0.26041 -0.27676 42 1PX 0.03885 -0.02491 0.07495 -0.06423 -0.05062 43 1PY 0.05321 -0.06531 -0.05344 0.03377 0.02652 44 1PZ -0.01112 0.01442 0.01631 -0.03897 -0.04113 45 12 C 1S 0.26848 -0.22950 0.11919 -0.29709 -0.27362 46 1PX -0.01089 0.06345 0.12109 0.04290 0.05953 47 1PY 0.04711 -0.03022 0.04414 0.04456 0.03863 48 1PZ -0.05137 0.03816 -0.03643 -0.00978 -0.03020 49 13 H 1S 0.08604 0.06196 0.05208 -0.12799 0.13493 50 14 H 1S 0.07484 0.09903 -0.10048 -0.13926 0.13242 51 15 H 1S 0.09203 0.11949 -0.12599 -0.00923 -0.00653 52 16 H 1S 0.08486 0.10516 -0.07883 0.12759 -0.13722 53 17 H 1S 0.10519 0.07710 0.06564 0.14589 -0.12369 54 18 H 1S 0.08604 -0.06196 0.05208 0.12798 0.13494 55 19 H 1S 0.07484 -0.09903 -0.10048 0.13925 0.13243 56 20 H 1S 0.09203 -0.11949 -0.12599 0.00923 -0.00653 57 21 H 1S 0.08486 -0.10515 -0.07883 -0.12758 -0.13723 58 22 H 1S 0.10519 -0.07710 0.06563 -0.14589 -0.12370 59 23 H 1S 0.08218 0.10703 -0.10041 -0.12598 0.12211 60 24 H 1S 0.07933 0.10906 -0.14118 -0.01394 -0.00247 61 25 H 1S 0.09667 0.11642 -0.07561 0.10691 -0.11145 62 26 H 1S 0.10962 0.08813 0.05196 0.12627 -0.12939 63 27 H 1S 0.10962 -0.08813 0.05196 -0.12626 -0.12940 64 28 H 1S 0.09668 -0.11642 -0.07561 -0.10690 -0.11146 65 29 H 1S 0.07933 -0.10905 -0.14118 0.01394 -0.00247 66 30 H 1S 0.08218 -0.10703 -0.10041 0.12598 0.12212 6 7 8 9 10 O O O O O Eigenvalues -- -0.90064 -0.79620 -0.78863 -0.77773 -0.73869 1 1 C 1S -0.26834 -0.16697 0.07629 -0.11703 0.19145 2 1PX -0.16142 0.11191 0.03938 0.12061 0.09980 3 1PY 0.03521 0.07983 -0.20749 -0.08879 0.01855 4 1PZ 0.02169 0.12882 -0.11892 -0.16786 0.03659 5 2 C 1S -0.28014 -0.01767 0.18889 0.24606 -0.04936 6 1PX 0.07009 0.18914 -0.17228 -0.00719 -0.09793 7 1PY -0.06385 -0.07577 0.02866 -0.02679 0.11417 8 1PZ -0.05322 -0.05389 0.04904 -0.07147 0.13204 9 3 C 1S 0.08320 0.24091 -0.25951 -0.05588 -0.14652 10 1PX 0.14844 -0.03843 -0.08552 -0.17113 0.06977 11 1PY 0.02327 -0.07148 0.05212 -0.00498 0.06081 12 1PZ 0.05258 -0.09749 0.05146 -0.08354 0.15936 13 4 C 1S 0.32057 -0.23553 0.06424 -0.21477 0.24964 14 1PX 0.05177 -0.07254 0.01186 -0.07336 0.06688 15 1PY 0.00671 -0.07700 0.13660 0.14256 -0.10155 16 1PZ -0.00361 -0.08915 0.10249 0.02016 0.06446 17 5 C 1S 0.10272 -0.08029 0.19864 0.27349 -0.24912 18 1PX 0.13715 -0.17096 0.12734 0.00220 -0.00147 19 1PY -0.05101 0.06305 -0.00166 0.12066 -0.17862 20 1PZ -0.01630 0.02942 -0.00736 0.00144 -0.00237 21 6 C 1S -0.21926 0.27008 -0.23793 -0.09116 0.06160 22 1PX 0.05102 -0.01739 0.11662 0.17874 -0.12668 23 1PY 0.04233 0.05495 -0.04199 0.08129 -0.12931 24 1PZ 0.03734 0.07170 -0.03644 -0.02282 -0.02896 25 7 C 1S 0.26834 -0.16697 -0.07630 -0.11703 -0.19145 26 1PX -0.16142 -0.11191 0.03938 -0.12061 0.09980 27 1PY 0.03521 -0.07982 -0.20750 0.08879 0.01855 28 1PZ -0.02168 0.12882 0.11893 -0.16786 -0.03659 29 8 C 1S 0.28014 -0.01766 -0.18889 0.24606 0.04935 30 1PX 0.07009 -0.18913 -0.17229 0.00719 -0.09794 31 1PY -0.06385 0.07576 0.02866 0.02679 0.11417 32 1PZ 0.05322 -0.05389 -0.04905 -0.07147 -0.13204 33 9 C 1S -0.08320 0.24089 0.25952 -0.05588 0.14652 34 1PX 0.14844 0.03843 -0.08552 0.17113 0.06977 35 1PY 0.02328 0.07148 0.05212 0.00498 0.06081 36 1PZ -0.05258 -0.09749 -0.05146 -0.08354 -0.15936 37 10 C 1S -0.32057 -0.23552 -0.06425 -0.21477 -0.24964 38 1PX 0.05177 0.07254 0.01186 0.07336 0.06688 39 1PY 0.00671 0.07700 0.13660 -0.14256 -0.10155 40 1PZ 0.00361 -0.08915 -0.10250 0.02016 -0.06446 41 11 C 1S -0.10272 -0.08028 -0.19864 0.27350 0.24912 42 1PX 0.13715 0.17095 0.12735 -0.00220 -0.00146 43 1PY -0.05101 -0.06304 -0.00167 -0.12066 -0.17863 44 1PZ 0.01630 0.02942 0.00736 0.00144 0.00237 45 12 C 1S 0.21926 0.27006 0.23794 -0.09116 -0.06160 46 1PX 0.05102 0.01738 0.11662 -0.17874 -0.12668 47 1PY 0.04233 -0.05495 -0.04199 -0.08129 -0.12931 48 1PZ -0.03733 0.07169 0.03644 -0.02282 0.02896 49 13 H 1S -0.10600 -0.00903 0.10405 0.15047 -0.08645 50 14 H 1S 0.04958 0.14104 -0.16055 -0.05127 -0.09120 51 15 H 1S 0.13777 -0.11775 0.03069 -0.13235 0.17590 52 16 H 1S 0.06023 -0.05044 0.11925 0.15860 -0.16652 53 17 H 1S -0.08834 0.14985 -0.16084 -0.04442 -0.00538 54 18 H 1S 0.10600 -0.00902 -0.10404 0.15047 0.08645 55 19 H 1S -0.04958 0.14103 0.16056 -0.05127 0.09121 56 20 H 1S -0.13777 -0.11775 -0.03070 -0.13235 -0.17591 57 21 H 1S -0.06023 -0.05043 -0.11926 0.15860 0.16652 58 22 H 1S 0.08834 0.14985 0.16085 -0.04442 0.00538 59 23 H 1S 0.04474 0.13051 -0.14391 -0.01578 -0.12082 60 24 H 1S 0.17370 -0.14473 0.03601 -0.13069 0.13872 61 25 H 1S 0.04581 -0.03811 0.09823 0.16335 -0.17541 62 26 H 1S -0.08767 0.15162 -0.12267 -0.08336 0.04511 63 27 H 1S 0.08767 0.15161 0.12268 -0.08336 -0.04511 64 28 H 1S -0.04581 -0.03811 -0.09823 0.16335 0.17541 65 29 H 1S -0.17370 -0.14473 -0.03602 -0.13069 -0.13873 66 30 H 1S -0.04474 0.13050 0.14392 -0.01578 0.12082 11 12 13 14 15 O O O O O Eigenvalues -- -0.65044 -0.63387 -0.61574 -0.56689 -0.55320 1 1 C 1S -0.16306 -0.15594 0.03698 0.04454 0.10541 2 1PX 0.22177 -0.10252 0.26869 -0.01153 -0.11354 3 1PY -0.07592 -0.09810 0.01638 0.05481 -0.03676 4 1PZ -0.02218 0.00280 0.02855 -0.05987 0.12954 5 2 C 1S 0.20183 0.13409 -0.03681 0.07269 -0.07017 6 1PX 0.00938 -0.06000 0.14158 -0.15941 0.07505 7 1PY -0.07707 -0.22480 0.20572 -0.01512 -0.04413 8 1PZ -0.01398 -0.12903 0.18543 -0.13381 0.10871 9 3 C 1S -0.14476 -0.06408 0.00957 -0.06489 0.07311 10 1PX -0.17495 -0.06720 -0.08217 0.10358 -0.03421 11 1PY -0.02312 -0.14960 0.16558 0.06893 -0.22519 12 1PZ 0.13744 0.02243 0.10833 -0.14286 0.02798 13 4 C 1S 0.11129 0.06325 -0.02028 0.04865 -0.08610 14 1PX -0.02166 0.07351 -0.20203 0.31494 -0.16101 15 1PY -0.07983 -0.08477 0.02709 0.06859 -0.03657 16 1PZ 0.18902 0.18507 -0.07898 -0.11561 0.16983 17 5 C 1S -0.11532 -0.05148 -0.00083 -0.06583 0.09510 18 1PX -0.07722 -0.01224 -0.10686 0.09793 0.08613 19 1PY -0.15271 -0.01958 -0.13251 0.13882 -0.01026 20 1PZ 0.13252 0.21118 -0.13338 -0.13237 0.22365 21 6 C 1S 0.10849 0.10531 -0.01438 0.04314 -0.09915 22 1PX 0.05188 0.01510 0.09460 -0.20389 0.06784 23 1PY -0.02266 0.08603 -0.15859 0.16998 -0.23237 24 1PZ 0.14124 0.25056 -0.16107 -0.05312 0.07159 25 7 C 1S -0.16307 0.15593 0.03698 -0.04455 0.10540 26 1PX -0.22177 -0.10253 -0.26869 -0.01153 0.11354 27 1PY 0.07592 -0.09810 -0.01637 0.05481 0.03676 28 1PZ -0.02218 -0.00280 0.02855 0.05986 0.12954 29 8 C 1S 0.20184 -0.13408 -0.03681 -0.07269 -0.07017 30 1PX -0.00938 -0.06000 -0.14157 -0.15940 -0.07507 31 1PY 0.07708 -0.22480 -0.20572 -0.01512 0.04413 32 1PZ -0.01398 0.12903 0.18542 0.13380 0.10871 33 9 C 1S -0.14476 0.06407 0.00957 0.06489 0.07311 34 1PX 0.17495 -0.06719 0.08217 0.10357 0.03422 35 1PY 0.02313 -0.14961 -0.16558 0.06892 0.22519 36 1PZ 0.13744 -0.02243 0.10833 0.14285 0.02799 37 10 C 1S 0.11129 -0.06325 -0.02028 -0.04864 -0.08610 38 1PX 0.02166 0.07351 0.20203 0.31493 0.16103 39 1PY 0.07983 -0.08477 -0.02708 0.06859 0.03657 40 1PZ 0.18903 -0.18506 -0.07898 0.11560 0.16984 41 11 C 1S -0.11532 0.05147 -0.00083 0.06583 0.09510 42 1PX 0.07721 -0.01224 0.10686 0.09793 -0.08613 43 1PY 0.15271 -0.01957 0.13251 0.13882 0.01027 44 1PZ 0.13253 -0.21117 -0.13337 0.13236 0.22366 45 12 C 1S 0.10850 -0.10530 -0.01438 -0.04314 -0.09915 46 1PX -0.05188 0.01509 -0.09460 -0.20389 -0.06785 47 1PY 0.02266 0.08603 0.15859 0.16997 0.23238 48 1PZ 0.14125 -0.25055 -0.16107 0.05311 0.07158 49 13 H 1S 0.13241 0.22600 -0.21872 0.14749 -0.09120 50 14 H 1S -0.08944 0.05028 -0.11965 -0.05237 0.17892 51 15 H 1S 0.18070 0.15756 -0.05458 -0.08416 0.07893 52 16 H 1S -0.05893 0.07080 -0.14149 -0.02546 0.19100 53 17 H 1S 0.02186 0.08546 -0.12667 0.18988 -0.21494 54 18 H 1S 0.13242 -0.22600 -0.21871 -0.14749 -0.09121 55 19 H 1S -0.08944 -0.05029 -0.11965 0.05236 0.17891 56 20 H 1S 0.18071 -0.15755 -0.05457 0.08416 0.07894 57 21 H 1S -0.05893 -0.07081 -0.14149 0.02545 0.19100 58 22 H 1S 0.02186 -0.08547 -0.12667 -0.18987 -0.21495 59 23 H 1S -0.18526 -0.09497 -0.03174 0.09688 -0.05326 60 24 H 1S 0.01171 0.05012 -0.13026 0.25840 -0.17755 61 25 H 1S -0.18521 -0.14173 0.00933 0.10619 -0.07797 62 26 H 1S 0.13819 0.18110 -0.08235 -0.03443 0.04672 63 27 H 1S 0.13820 -0.18109 -0.08235 0.03443 0.04672 64 28 H 1S -0.18522 0.14172 0.00932 -0.10619 -0.07797 65 29 H 1S 0.01172 -0.05012 -0.13026 -0.25839 -0.17757 66 30 H 1S -0.18526 0.09496 -0.03174 -0.09687 -0.05327 16 17 18 19 20 O O O O O Eigenvalues -- -0.53363 -0.53214 -0.52589 -0.50857 -0.50432 1 1 C 1S 0.13959 0.00971 0.00731 -0.00751 0.11330 2 1PX 0.05322 0.01023 0.00557 -0.07240 0.06308 3 1PY -0.18317 -0.01626 0.05729 0.12937 0.24869 4 1PZ -0.01972 -0.12670 -0.03115 0.26375 0.10364 5 2 C 1S -0.08930 -0.03198 0.01836 0.03260 -0.00506 6 1PX -0.19726 -0.06837 0.01175 0.15433 0.14950 7 1PY 0.10163 0.03389 -0.04892 -0.25513 -0.00425 8 1PZ 0.20744 0.09002 0.03281 -0.08541 -0.06901 9 3 C 1S 0.04823 0.01108 -0.01514 -0.03453 -0.00878 10 1PX 0.26497 0.08540 -0.02956 -0.19731 -0.15132 11 1PY -0.19522 -0.20303 -0.22554 -0.12387 -0.18726 12 1PZ -0.03585 0.22375 0.23346 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0.16695 -0.07028 -0.00199 0.03264 -0.05301 50 14 H 1S 0.11874 -0.03713 0.18416 0.18561 -0.05836 51 15 H 1S -0.08982 -0.02709 -0.18504 -0.19122 0.09608 52 16 H 1S 0.28341 -0.25560 -0.17331 -0.09246 -0.13868 53 17 H 1S 0.22683 -0.25468 -0.12415 -0.09240 -0.13610 54 18 H 1S 0.16696 0.07026 -0.00196 -0.03264 0.05301 55 19 H 1S 0.11875 0.03709 0.18424 -0.18554 0.05834 56 20 H 1S -0.08983 0.02714 -0.18511 0.19116 -0.09607 57 21 H 1S 0.28343 0.25561 -0.17327 0.09241 0.13869 58 22 H 1S 0.22685 0.25468 -0.12411 0.09237 0.13611 59 23 H 1S -0.02537 0.07278 -0.19224 -0.23059 -0.04470 60 24 H 1S 0.27067 -0.07155 0.20451 0.23322 -0.22717 61 25 H 1S -0.11062 0.11753 0.17954 0.14218 0.09607 62 26 H 1S -0.01006 0.00332 0.19889 0.20501 0.10391 63 27 H 1S -0.01006 -0.00336 0.19895 -0.20494 -0.10393 64 28 H 1S -0.11063 -0.11756 0.17956 -0.14212 -0.09608 65 29 H 1S 0.27069 0.07148 0.20463 -0.23315 0.22715 66 30 H 1S -0.02539 -0.07273 -0.19233 0.23052 0.04472 56 57 58 59 60 V V V V V Eigenvalues -- 0.23199 0.23810 0.23833 0.24031 0.24038 1 1 C 1S -0.21114 -0.12664 0.03812 0.05872 -0.10602 2 1PX -0.18353 -0.10863 0.05431 -0.04103 -0.07793 3 1PY 0.12584 0.04619 0.01161 -0.00828 0.03587 4 1PZ 0.06706 0.03825 0.00429 0.01924 0.01335 5 2 C 1S 0.30145 0.02050 0.15713 0.00738 0.01616 6 1PX -0.04679 0.09085 -0.09070 0.09829 -0.02820 7 1PY 0.08282 0.18338 -0.19520 -0.00267 0.11660 8 1PZ 0.09052 0.15254 -0.17128 -0.01797 0.11172 9 3 C 1S -0.19680 -0.24168 -0.06606 -0.31622 0.17914 10 1PX 0.04563 -0.04458 -0.00661 -0.08316 0.08278 11 1PY 0.02853 -0.05802 0.10772 0.03161 -0.05565 12 1PZ 0.02452 0.10572 0.01562 0.13867 -0.06903 13 4 C 1S 0.02839 -0.05410 0.14183 0.09438 -0.23282 14 1PX -0.09449 -0.01235 0.03253 0.05079 -0.10905 15 1PY -0.04897 0.05031 -0.06004 0.02291 0.00460 16 1PZ 0.02308 -0.17834 0.12886 -0.08730 -0.04116 17 5 C 1S -0.06520 0.00532 -0.09817 -0.15117 0.23986 18 1PX 0.06296 0.01181 -0.02415 -0.06264 0.10643 19 1PY 0.01847 -0.00432 -0.02608 -0.08230 0.10411 20 1PZ -0.07568 0.14668 -0.10782 0.10493 -0.03125 21 6 C 1S 0.25461 -0.13860 0.14677 -0.15180 0.05916 22 1PX -0.00674 0.03930 -0.00729 0.06783 -0.05018 23 1PY -0.02704 -0.08538 0.06495 -0.00223 -0.04557 24 1PZ 0.09337 -0.15217 0.13392 -0.11250 0.01486 25 7 C 1S -0.21113 -0.12664 -0.03812 -0.05878 -0.10599 26 1PX 0.18354 0.10863 0.05432 -0.04099 0.07795 27 1PY -0.12584 -0.04619 0.01161 -0.00830 -0.03587 28 1PZ 0.06706 0.03825 -0.00428 -0.01923 0.01337 29 8 C 1S 0.30145 0.02051 -0.15712 -0.00737 0.01617 30 1PX 0.04679 -0.09085 -0.09070 0.09830 0.02815 31 1PY -0.08282 -0.18338 -0.19521 -0.00274 -0.11659 32 1PZ 0.09052 0.15253 0.17128 0.01803 0.11170 33 9 C 1S -0.19680 -0.24169 0.06606 0.31632 0.17895 34 1PX -0.04563 0.04458 -0.00661 -0.08321 -0.08273 35 1PY -0.02852 0.05802 0.10772 0.03165 0.05563 36 1PZ 0.02452 0.10572 -0.01561 -0.13871 -0.06894 37 10 C 1S 0.02840 -0.05410 -0.14184 -0.09452 -0.23276 38 1PX 0.09448 0.01235 0.03253 0.05086 0.10902 39 1PY 0.04896 -0.05031 -0.06004 0.02291 -0.00461 40 1PZ 0.02308 -0.17834 -0.12887 0.08728 -0.04121 41 11 C 1S -0.06520 0.00532 0.09818 0.15131 0.23977 42 1PX -0.06296 -0.01181 -0.02415 -0.06271 -0.10639 43 1PY -0.01847 0.00432 -0.02608 -0.08237 -0.10406 44 1PZ -0.07568 0.14668 0.10782 -0.10494 -0.03119 45 12 C 1S 0.25461 -0.13860 -0.14678 0.15184 0.05907 46 1PX 0.00674 -0.03930 -0.00729 0.06786 0.05014 47 1PY 0.02704 0.08538 0.06495 -0.00220 0.04557 48 1PZ 0.09337 -0.15217 -0.13392 0.11251 0.01479 49 13 H 1S -0.14729 0.19867 -0.35544 0.01884 0.10559 50 14 H 1S 0.14253 0.10754 0.13506 0.23487 -0.17592 51 15 H 1S -0.06902 0.17394 -0.20688 0.00200 0.17877 52 16 H 1S 0.07101 -0.10437 0.15512 0.07532 -0.20383 53 17 H 1S -0.13935 0.15182 -0.14049 0.10947 -0.01631 54 18 H 1S -0.14729 0.19866 0.35545 -0.01878 0.10559 55 19 H 1S 0.14253 0.10754 -0.13506 -0.23498 -0.17578 56 20 H 1S -0.06902 0.17393 0.20689 -0.00190 0.17877 57 21 H 1S 0.07102 -0.10436 -0.15513 -0.07545 -0.20378 58 22 H 1S -0.13935 0.15183 0.14050 -0.10949 -0.01624 59 23 H 1S 0.12334 0.25401 0.01770 0.29671 -0.15829 60 24 H 1S 0.06390 0.00056 -0.08730 -0.12477 0.22849 61 25 H 1S -0.02436 0.08953 0.00730 0.20378 -0.23152 62 26 H 1S -0.24222 0.17314 -0.17888 0.18498 -0.06300 63 27 H 1S -0.24222 0.17313 0.17888 -0.18501 -0.06289 64 28 H 1S -0.02436 0.08953 -0.00730 -0.20392 -0.23140 65 29 H 1S 0.06390 0.00056 0.08730 0.12491 0.22842 66 30 H 1S 0.12334 0.25401 -0.01769 -0.29680 -0.15810 61 62 63 64 65 V V V V V Eigenvalues -- 0.24222 0.24293 0.24445 0.24450 0.24860 1 1 C 1S 0.02254 -0.10717 -0.02074 0.06250 -0.09119 2 1PX 0.05229 -0.09183 0.00672 0.04634 0.02474 3 1PY 0.02089 -0.03613 0.00506 -0.00891 0.13668 4 1PZ 0.03439 -0.01245 -0.01027 0.01188 0.18567 5 2 C 1S 0.11679 -0.10749 -0.05341 0.05243 0.19866 6 1PX -0.04401 0.04702 0.01938 -0.03909 -0.20518 7 1PY -0.11899 0.19684 0.04908 -0.10656 -0.00270 8 1PZ -0.12142 0.18013 0.06604 -0.11938 -0.02307 9 3 C 1S -0.12591 0.14483 -0.04232 0.03852 0.17801 10 1PX -0.01073 0.03146 -0.06073 0.04748 0.05250 11 1PY 0.08724 -0.11695 0.01894 0.00176 -0.04539 12 1PZ 0.10570 -0.10009 -0.07180 0.08815 -0.06222 13 4 C 1S -0.20056 0.08136 0.29233 -0.29755 0.03047 14 1PX -0.06255 0.01223 0.10532 -0.09351 0.02962 15 1PY -0.02952 0.05372 -0.13539 0.13455 0.04379 16 1PZ -0.07023 0.01150 0.11609 -0.11366 0.04882 17 5 C 1S 0.28241 -0.23907 0.20221 -0.18013 -0.06952 18 1PX 0.07382 -0.03098 -0.00395 -0.01012 -0.08506 19 1PY 0.09125 -0.08867 0.17605 -0.17537 -0.03250 20 1PZ -0.01317 0.03883 -0.04996 0.05343 0.01831 21 6 C 1S -0.11266 0.16256 -0.10085 0.02769 -0.27328 22 1PX -0.02079 -0.00965 -0.01414 0.02495 0.10025 23 1PY -0.01062 0.01780 -0.09468 0.09710 -0.03217 24 1PZ -0.00618 -0.02664 -0.01737 0.00433 -0.10335 25 7 C 1S -0.02254 -0.10717 0.02074 0.06250 0.09120 26 1PX 0.05229 0.09183 0.00672 -0.04634 0.02473 27 1PY 0.02089 0.03613 0.00506 0.00891 0.13670 28 1PZ -0.03439 -0.01245 0.01027 0.01188 -0.18568 29 8 C 1S -0.11679 -0.10750 0.05341 0.05243 -0.19867 30 1PX -0.04401 -0.04702 0.01938 0.03909 -0.20519 31 1PY -0.11899 -0.19685 0.04908 0.10655 -0.00270 32 1PZ 0.12142 0.18013 -0.06604 -0.11937 0.02306 33 9 C 1S 0.12591 0.14483 0.04232 0.03852 -0.17803 34 1PX -0.01073 -0.03146 -0.06073 -0.04748 0.05251 35 1PY 0.08724 0.11695 0.01894 -0.00176 -0.04540 36 1PZ -0.10571 -0.10009 0.07180 0.08815 0.06223 37 10 C 1S 0.20056 0.08136 -0.29234 -0.29754 -0.03047 38 1PX -0.06255 -0.01223 0.10532 0.09350 0.02962 39 1PY -0.02952 -0.05372 -0.13539 -0.13455 0.04380 40 1PZ 0.07023 0.01150 -0.11609 -0.11365 -0.04882 41 11 C 1S -0.28240 -0.23906 -0.20222 -0.18013 0.06953 42 1PX 0.07382 0.03098 -0.00395 0.01012 -0.08507 43 1PY 0.09125 0.08866 0.17605 0.17537 -0.03250 44 1PZ 0.01317 0.03883 0.04996 0.05343 -0.01831 45 12 C 1S 0.11266 0.16256 0.10085 0.02769 0.27330 46 1PX -0.02079 0.00965 -0.01414 -0.02495 0.10025 47 1PY -0.01061 -0.01780 -0.09468 -0.09710 -0.03218 48 1PZ 0.00618 -0.02664 0.01737 0.00433 0.10336 49 13 H 1S -0.22863 0.29749 0.10505 -0.16723 -0.21724 50 14 H 1S 0.14137 -0.18218 0.05899 -0.03789 -0.14203 51 15 H 1S 0.15444 -0.03044 -0.31271 0.31359 -0.03107 52 16 H 1S -0.22529 0.16539 -0.14477 0.13216 0.06348 53 17 H 1S 0.07269 -0.12620 0.12720 -0.07828 0.20786 54 18 H 1S 0.22864 0.29750 -0.10505 -0.16722 0.21725 55 19 H 1S -0.14137 -0.18218 -0.05899 -0.03789 0.14205 56 20 H 1S -0.15444 -0.03045 0.31271 0.31358 0.03108 57 21 H 1S 0.22528 0.16538 0.14478 0.13216 -0.06349 58 22 H 1S -0.07269 -0.12619 -0.12720 -0.07828 -0.20788 59 23 H 1S 0.12221 -0.12657 -0.00375 0.01356 -0.14220 60 24 H 1S 0.16468 -0.06529 -0.21533 0.21047 -0.03470 61 25 H 1S -0.24390 0.22680 -0.23820 0.22635 0.07408 62 26 H 1S 0.07279 -0.07463 0.05866 -0.00032 0.23855 63 27 H 1S -0.07279 -0.07463 -0.05866 -0.00031 -0.23856 64 28 H 1S 0.24389 0.22679 0.23821 0.22635 -0.07408 65 29 H 1S -0.16468 -0.06529 0.21533 0.21046 0.03471 66 30 H 1S -0.12221 -0.12656 0.00375 0.01355 0.14221 66 V Eigenvalues -- 0.24912 1 1 C 1S -0.12819 2 1PX -0.08453 3 1PY 0.21852 4 1PZ 0.14388 5 2 C 1S 0.24587 6 1PX -0.19035 7 1PY 0.04185 8 1PZ 0.04828 9 3 C 1S 0.15912 10 1PX 0.07450 11 1PY -0.05386 12 1PZ -0.08275 13 4 C 1S 0.05486 14 1PX 0.01682 15 1PY 0.03574 16 1PZ 0.05634 17 5 C 1S -0.07802 18 1PX -0.07181 19 1PY -0.01191 20 1PZ 0.00144 21 6 C 1S -0.22604 22 1PX 0.11694 23 1PY -0.09005 24 1PZ -0.07121 25 7 C 1S -0.12819 26 1PX 0.08453 27 1PY -0.21851 28 1PZ 0.14387 29 8 C 1S 0.24586 30 1PX 0.19033 31 1PY -0.04185 32 1PZ 0.04828 33 9 C 1S 0.15910 34 1PX -0.07449 35 1PY 0.05386 36 1PZ -0.08275 37 10 C 1S 0.05485 38 1PX -0.01682 39 1PY -0.03574 40 1PZ 0.05634 41 11 C 1S -0.07802 42 1PX 0.07181 43 1PY 0.01191 44 1PZ 0.00144 45 12 C 1S -0.22602 46 1PX -0.11693 47 1PY 0.09005 48 1PZ -0.07121 49 13 H 1S -0.19114 50 14 H 1S -0.14161 51 15 H 1S -0.05422 52 16 H 1S 0.06908 53 17 H 1S 0.23111 54 18 H 1S -0.19113 55 19 H 1S -0.14160 56 20 H 1S -0.05421 57 21 H 1S 0.06908 58 22 H 1S 0.23110 59 23 H 1S -0.14489 60 24 H 1S -0.03790 61 25 H 1S 0.05895 62 26 H 1S 0.16099 63 27 H 1S 0.16097 64 28 H 1S 0.05894 65 29 H 1S -0.03790 66 30 H 1S -0.14488 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09690 2 1PX -0.00783 0.94850 3 1PY 0.01219 -0.00339 0.97449 4 1PZ 0.00665 -0.00469 -0.01404 0.98099 5 2 C 1S 0.33316 0.26422 -0.31741 -0.28109 1.11008 6 1PX -0.25316 -0.04883 0.24342 0.19369 -0.01755 7 1PY 0.33815 0.25272 0.22002 -0.68398 -0.04677 8 1PZ 0.30295 0.20421 -0.68389 0.33645 -0.03927 9 3 C 1S -0.00336 -0.00434 -0.00027 0.00382 0.23239 10 1PX 0.01561 0.00646 -0.02011 -0.01143 -0.48625 11 1PY -0.00798 0.00417 -0.02967 0.04453 0.03125 12 1PZ -0.00488 0.00739 0.03522 -0.03038 0.03089 13 4 C 1S -0.02305 -0.01443 0.00948 -0.01286 0.00029 14 1PX 0.01612 0.00842 -0.00428 0.00819 0.00894 15 1PY -0.00608 -0.00476 -0.02647 -0.00721 0.00192 16 1PZ 0.01133 0.00782 -0.02498 0.00452 -0.00615 17 5 C 1S -0.00341 -0.00108 0.00288 -0.00230 -0.02153 18 1PX 0.00989 0.00187 0.00873 0.01292 0.00864 19 1PY 0.00431 -0.00790 -0.00237 0.01458 0.01716 20 1PZ 0.01002 -0.00428 0.00869 0.00743 0.00079 21 6 C 1S 0.23672 0.19603 0.26909 0.25657 -0.00278 22 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0.000000 13 H 0.857438 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.868292 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867451 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.877203 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858282 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857438 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.868292 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867450 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.877203 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858282 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861824 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877254 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.866775 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.858026 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.858026 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.866775 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.877254 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861824 Mulliken charges: 1 1 C -0.000876 2 C -0.196789 3 C -0.246929 4 C -0.249292 5 C -0.244566 6 C -0.269002 7 C -0.000876 8 C -0.196789 9 C -0.246929 10 C -0.249292 11 C -0.244566 12 C -0.269002 13 H 0.142562 14 H 0.131708 15 H 0.132549 16 H 0.122797 17 H 0.141718 18 H 0.142562 19 H 0.131708 20 H 0.132550 21 H 0.122797 22 H 0.141718 23 H 0.138176 24 H 0.122746 25 H 0.133225 26 H 0.141974 27 H 0.141974 28 H 0.133225 29 H 0.122746 30 H 0.138176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000876 2 C -0.054227 3 C 0.022954 4 C 0.006003 5 C 0.011456 6 C 0.014690 7 C -0.000876 8 C -0.054227 9 C 0.022954 10 C 0.006003 11 C 0.011455 12 C 0.014690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4087 Tot= 0.4087 N-N= 4.026981678055D+02 E-N=-7.217165696368D+02 KE=-4.336071529968D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.083438 -1.146515 2 O -1.067465 -1.128856 3 O -0.984175 -1.035253 4 O -0.949576 -1.011853 5 O -0.946351 -1.008185 6 O -0.900641 -0.952463 7 O -0.796200 -0.843130 8 O -0.788634 -0.834356 9 O -0.777730 -0.825224 10 O -0.738689 -0.789136 11 O -0.650440 -0.703004 12 O -0.633874 -0.680303 13 O -0.615736 -0.642609 14 O -0.566887 -0.610149 15 O -0.553197 -0.606914 16 O -0.533634 -0.560657 17 O -0.532136 -0.564086 18 O -0.525894 -0.572707 19 O -0.508568 -0.525693 20 O -0.504322 -0.515753 21 O -0.484579 -0.516744 22 O -0.478958 -0.523756 23 O -0.472074 -0.506973 24 O -0.470228 -0.507508 25 O -0.467011 -0.505475 26 O -0.424253 -0.461941 27 O -0.418752 -0.474081 28 O -0.415903 -0.482539 29 O -0.410890 -0.458051 30 O -0.410691 -0.450247 31 O -0.389152 -0.425283 32 O -0.341283 -0.407855 33 O -0.333556 -0.403060 34 V 0.053024 -0.298174 35 V 0.057574 -0.294726 36 V 0.139699 -0.227552 37 V 0.153997 -0.213476 38 V 0.154131 -0.212768 39 V 0.156655 -0.212340 40 V 0.166867 -0.223530 41 V 0.170889 -0.216634 42 V 0.171614 -0.220988 43 V 0.177151 -0.235089 44 V 0.177151 -0.223897 45 V 0.185820 -0.224660 46 V 0.199504 -0.229318 47 V 0.209853 -0.257622 48 V 0.209974 -0.250135 49 V 0.213860 -0.262572 50 V 0.215016 -0.262715 51 V 0.222544 -0.259186 52 V 0.223734 -0.248570 53 V 0.224597 -0.248616 54 V 0.224926 -0.248078 55 V 0.226742 -0.218585 56 V 0.231988 -0.262339 57 V 0.238099 -0.245742 58 V 0.238334 -0.261827 59 V 0.240313 -0.266467 60 V 0.240378 -0.264188 61 V 0.242221 -0.268807 62 V 0.242934 -0.259111 63 V 0.244453 -0.259658 64 V 0.244504 -0.254418 65 V 0.248600 -0.245294 66 V 0.249123 -0.233577 Total kinetic energy from orbitals=-4.336071529968D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C12H18|TYY15|22-Feb-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,-1.7964044763,0.1845869713,0.006637 7889|C,-0.5724926705,0.2489614622,0.5493655325|C,0.2375127417,1.509391 4013,0.6111461127|C,-0.6058397027,2.7684733588,0.3552005332|C,-1.55404 84865,2.5563075851,-0.8321831469|C,-2.5071149917,1.380941635,-0.569833 0399|C,-2.5627517922,-1.0866201517,-0.0381401874|C,-2.5410961843,-1.88 30360766,-1.1160597718|C,-3.2952846012,-3.1762715516,-1.2018003105|C,- 4.377854811,-3.3034626098,-0.1183326703|C,-3.839214734,-2.8505741993,1 .2450290721|C,-3.3763695332,-1.387103768,1.1932934222|H,-0.0874916948, -0.6327547508,0.9641235935|H,0.7378922547,1.5890640979,1.5966272959|H, -1.1928073632,3.0126625083,1.2613943838|H,-2.1336344336,3.4762320431,- 1.0289965147|H,-3.0236943253,1.0987200255,-1.5090479278|H,-1.947716759 6,-1.6351029103,-1.9941846759|H,-3.7562871064,-3.2791100184,-2.2041972 36|H,-5.2547217357,-2.6873480743,-0.3955566946|H,-4.6134195977,-2.9748 561311,2.0235388083|H,-2.7907325573,-1.1454543322,2.1028319718|H,1.053 0255864,1.4432706608,-0.1400056556|H,0.0529768978,3.63555173,0.1691964 59|H,-0.9643415405,2.3585129743,-1.748205512|H,-3.3068288437,1.6895945 571,0.1350309007|H,-4.2550368181,-0.7093692713,1.2095590112|H,-2.99162 67027,-3.4974834063,1.5434852108|H,-4.7371333692,-4.3465812252,-0.0610 222368|H,-2.5720862489,-4.0144498837,-1.1117678265||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0153936|RMSD=8.953e-009|RMSF=9.236e-007|Dipole= -0.1299898,0.0763957,0.055855|PG=C01 [X(C12H18)]||@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 17:18:39 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7964044763,0.1845869713,0.0066377889 C,0,-0.5724926705,0.2489614622,0.5493655325 C,0,0.2375127417,1.5093914013,0.6111461127 C,0,-0.6058397027,2.7684733588,0.3552005332 C,0,-1.5540484865,2.5563075851,-0.8321831469 C,0,-2.5071149917,1.380941635,-0.5698330399 C,0,-2.5627517922,-1.0866201517,-0.0381401874 C,0,-2.5410961843,-1.8830360766,-1.1160597718 C,0,-3.2952846012,-3.1762715516,-1.2018003105 C,0,-4.377854811,-3.3034626098,-0.1183326703 C,0,-3.839214734,-2.8505741993,1.2450290721 C,0,-3.3763695332,-1.387103768,1.1932934222 H,0,-0.0874916948,-0.6327547508,0.9641235935 H,0,0.7378922547,1.5890640979,1.5966272959 H,0,-1.1928073632,3.0126625083,1.2613943838 H,0,-2.1336344336,3.4762320431,-1.0289965147 H,0,-3.0236943253,1.0987200255,-1.5090479278 H,0,-1.9477167596,-1.6351029103,-1.9941846759 H,0,-3.7562871064,-3.2791100184,-2.204197236 H,0,-5.2547217357,-2.6873480743,-0.3955566946 H,0,-4.6134195977,-2.9748561311,2.0235388083 H,0,-2.7907325573,-1.1454543322,2.1028319718 H,0,1.0530255864,1.4432706608,-0.1400056556 H,0,0.0529768978,3.63555173,0.169196459 H,0,-0.9643415405,2.3585129743,-1.748205512 H,0,-3.3068288437,1.6895945571,0.1350309007 H,0,-4.2550368181,-0.7093692713,1.2095590112 H,0,-2.9916267027,-3.4974834063,1.5434852108 H,0,-4.7371333692,-4.3465812252,-0.0610222368 H,0,-2.5720862489,-4.0144498837,-1.1117678265 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3404 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5062 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.485 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4995 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5369 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.1081 calculate D2E/DX2 analytically ! ! R8 R(3,23) 1.1107 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5343 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.107 calculate D2E/DX2 analytically ! ! R11 R(4,24) 1.1047 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5358 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.105 calculate D2E/DX2 analytically ! ! R14 R(5,25) 1.1072 calculate D2E/DX2 analytically ! ! R15 R(6,17) 1.1084 calculate D2E/DX2 analytically ! ! R16 R(6,26) 1.1098 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.3404 calculate D2E/DX2 analytically ! ! R18 R(7,12) 1.5062 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.4995 calculate D2E/DX2 analytically ! ! R20 R(8,18) 1.0884 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.5369 calculate D2E/DX2 analytically ! ! R22 R(9,19) 1.1081 calculate D2E/DX2 analytically ! ! R23 R(9,30) 1.1107 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.5343 calculate D2E/DX2 analytically ! ! R25 R(10,20) 1.107 calculate D2E/DX2 analytically ! ! R26 R(10,29) 1.1047 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.5358 calculate D2E/DX2 analytically ! ! R28 R(11,21) 1.105 calculate D2E/DX2 analytically ! ! R29 R(11,28) 1.1072 calculate D2E/DX2 analytically ! ! R30 R(12,22) 1.1084 calculate D2E/DX2 analytically ! ! R31 R(12,27) 1.1098 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.2071 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6366 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.143 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.3862 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 121.4841 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 115.1199 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 112.6645 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 109.9376 calculate D2E/DX2 analytically ! ! A9 A(2,3,23) 108.5849 calculate D2E/DX2 analytically ! ! A10 A(4,3,14) 109.6937 calculate D2E/DX2 analytically ! ! A11 A(4,3,23) 109.8188 calculate D2E/DX2 analytically ! ! A12 A(14,3,23) 105.9128 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.7766 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 109.5945 calculate D2E/DX2 analytically ! ! A15 A(3,4,24) 110.108 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 109.6544 calculate D2E/DX2 analytically ! ! A17 A(5,4,24) 110.2911 calculate D2E/DX2 analytically ! ! A18 A(15,4,24) 106.3147 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.9255 calculate D2E/DX2 analytically ! ! A20 A(4,5,16) 110.2973 calculate D2E/DX2 analytically ! ! A21 A(4,5,25) 109.6216 calculate D2E/DX2 analytically ! ! A22 A(6,5,16) 110.0036 calculate D2E/DX2 analytically ! ! A23 A(6,5,25) 109.5799 calculate D2E/DX2 analytically ! ! A24 A(16,5,25) 106.3038 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.3607 calculate D2E/DX2 analytically ! ! A26 A(1,6,17) 109.9968 calculate D2E/DX2 analytically ! ! A27 A(1,6,26) 108.532 calculate D2E/DX2 analytically ! ! A28 A(5,6,17) 109.8359 calculate D2E/DX2 analytically ! ! A29 A(5,6,26) 110.0493 calculate D2E/DX2 analytically ! ! A30 A(17,6,26) 105.8518 calculate D2E/DX2 analytically ! ! A31 A(1,7,8) 121.6367 calculate D2E/DX2 analytically ! ! A32 A(1,7,12) 115.143 calculate D2E/DX2 analytically ! ! A33 A(8,7,12) 123.207 calculate D2E/DX2 analytically ! ! A34 A(7,8,9) 123.3861 calculate D2E/DX2 analytically ! ! A35 A(7,8,18) 121.4841 calculate D2E/DX2 analytically ! ! A36 A(9,8,18) 115.1199 calculate D2E/DX2 analytically ! ! A37 A(8,9,10) 112.6645 calculate D2E/DX2 analytically ! ! A38 A(8,9,19) 109.9379 calculate D2E/DX2 analytically ! ! A39 A(8,9,30) 108.5846 calculate D2E/DX2 analytically ! ! A40 A(10,9,19) 109.6939 calculate D2E/DX2 analytically ! ! A41 A(10,9,30) 109.8186 calculate D2E/DX2 analytically ! ! A42 A(19,9,30) 105.9128 calculate D2E/DX2 analytically ! ! A43 A(9,10,11) 110.7764 calculate D2E/DX2 analytically ! ! A44 A(9,10,20) 109.5946 calculate D2E/DX2 analytically ! ! A45 A(9,10,29) 110.108 calculate D2E/DX2 analytically ! ! A46 A(11,10,20) 109.6545 calculate D2E/DX2 analytically ! ! A47 A(11,10,29) 110.2911 calculate D2E/DX2 analytically ! ! A48 A(20,10,29) 106.3147 calculate D2E/DX2 analytically ! ! A49 A(10,11,12) 110.9253 calculate D2E/DX2 analytically ! ! A50 A(10,11,21) 110.2974 calculate D2E/DX2 analytically ! ! A51 A(10,11,28) 109.6216 calculate D2E/DX2 analytically ! ! A52 A(12,11,21) 110.0035 calculate D2E/DX2 analytically ! ! A53 A(12,11,28) 109.58 calculate D2E/DX2 analytically ! ! A54 A(21,11,28) 106.3038 calculate D2E/DX2 analytically ! ! A55 A(7,12,11) 112.3607 calculate D2E/DX2 analytically ! ! A56 A(7,12,22) 109.9972 calculate D2E/DX2 analytically ! ! A57 A(7,12,27) 108.5317 calculate D2E/DX2 analytically ! ! A58 A(11,12,22) 109.8361 calculate D2E/DX2 analytically ! ! A59 A(11,12,27) 110.0491 calculate D2E/DX2 analytically ! ! A60 A(22,12,27) 105.8518 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.6143 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 179.5844 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.7766 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) 0.9753 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 16.3258 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,17) 139.0201 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,26) -105.6037 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -164.9824 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,17) -42.288 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,26) 73.0881 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,8) -95.0864 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,12) 86.1996 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,8) 86.1992 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,12) -92.5148 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 15.8576 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,14) 138.5378 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,23) -106.0157 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,4) -165.2714 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,14) -42.5912 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,23) 72.8553 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -44.1892 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,15) 76.9359 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,24) -166.4576 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) -167.006 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,15) -45.8809 calculate D2E/DX2 analytically ! ! D26 D(14,3,4,24) 70.7256 calculate D2E/DX2 analytically ! ! D27 D(23,3,4,5) 76.9834 calculate D2E/DX2 analytically ! ! D28 D(23,3,4,15) -161.8914 calculate D2E/DX2 analytically ! ! D29 D(23,3,4,24) -45.2849 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 59.6256 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,16) -178.2402 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,25) -61.5205 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -61.4641 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,16) 60.6701 calculate D2E/DX2 analytically ! ! D35 D(15,4,5,25) 177.3898 calculate D2E/DX2 analytically ! ! D36 D(24,4,5,6) -178.2129 calculate D2E/DX2 analytically ! ! D37 D(24,4,5,16) -56.0787 calculate D2E/DX2 analytically ! ! D38 D(24,4,5,25) 60.641 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -44.7143 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,17) -167.4993 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,26) 76.3484 calculate D2E/DX2 analytically ! ! D42 D(16,5,6,1) -167.0195 calculate D2E/DX2 analytically ! ! D43 D(16,5,6,17) 70.1954 calculate D2E/DX2 analytically ! ! D44 D(16,5,6,26) -45.9569 calculate D2E/DX2 analytically ! ! D45 D(25,5,6,1) 76.4564 calculate D2E/DX2 analytically ! ! D46 D(25,5,6,17) -46.3286 calculate D2E/DX2 analytically ! ! D47 D(25,5,6,26) -162.4809 calculate D2E/DX2 analytically ! ! D48 D(1,7,8,9) 179.7754 calculate D2E/DX2 analytically ! ! D49 D(1,7,8,18) 0.9745 calculate D2E/DX2 analytically ! ! D50 D(12,7,8,9) -1.616 calculate D2E/DX2 analytically ! ! D51 D(12,7,8,18) 179.5831 calculate D2E/DX2 analytically ! ! D52 D(1,7,12,11) -164.9814 calculate D2E/DX2 analytically ! ! D53 D(1,7,12,22) -42.2866 calculate D2E/DX2 analytically ! ! D54 D(1,7,12,27) 73.0896 calculate D2E/DX2 analytically ! ! D55 D(8,7,12,11) 16.3272 calculate D2E/DX2 analytically ! ! D56 D(8,7,12,22) 139.022 calculate D2E/DX2 analytically ! ! D57 D(8,7,12,27) -105.6018 calculate D2E/DX2 analytically ! ! D58 D(7,8,9,10) 15.8588 calculate D2E/DX2 analytically ! ! D59 D(7,8,9,19) 138.5395 calculate D2E/DX2 analytically ! ! D60 D(7,8,9,30) -106.014 calculate D2E/DX2 analytically ! ! D61 D(18,8,9,10) -165.2706 calculate D2E/DX2 analytically ! ! D62 D(18,8,9,19) -42.5899 calculate D2E/DX2 analytically ! ! D63 D(18,8,9,30) 72.8566 calculate D2E/DX2 analytically ! ! D64 D(8,9,10,11) -44.1897 calculate D2E/DX2 analytically ! ! D65 D(8,9,10,20) 76.9354 calculate D2E/DX2 analytically ! ! D66 D(8,9,10,29) -166.458 calculate D2E/DX2 analytically ! ! D67 D(19,9,10,11) -167.0071 calculate D2E/DX2 analytically ! ! D68 D(19,9,10,20) -45.8819 calculate D2E/DX2 analytically ! ! D69 D(19,9,10,29) 70.7246 calculate D2E/DX2 analytically ! ! D70 D(30,9,10,11) 76.9824 calculate D2E/DX2 analytically ! ! D71 D(30,9,10,20) -161.8925 calculate D2E/DX2 analytically ! ! D72 D(30,9,10,29) -45.2859 calculate D2E/DX2 analytically ! ! D73 D(9,10,11,12) 59.6259 calculate D2E/DX2 analytically ! ! D74 D(9,10,11,21) -178.2401 calculate D2E/DX2 analytically ! ! D75 D(9,10,11,28) -61.5203 calculate D2E/DX2 analytically ! ! D76 D(20,10,11,12) -61.4639 calculate D2E/DX2 analytically ! ! D77 D(20,10,11,21) 60.6701 calculate D2E/DX2 analytically ! ! D78 D(20,10,11,28) 177.3899 calculate D2E/DX2 analytically ! ! D79 D(29,10,11,12) -178.2128 calculate D2E/DX2 analytically ! ! D80 D(29,10,11,21) -56.0787 calculate D2E/DX2 analytically ! ! D81 D(29,10,11,28) 60.641 calculate D2E/DX2 analytically ! ! D82 D(10,11,12,7) -44.715 calculate D2E/DX2 analytically ! ! D83 D(10,11,12,22) -167.5006 calculate D2E/DX2 analytically ! ! D84 D(10,11,12,27) 76.3471 calculate D2E/DX2 analytically ! ! D85 D(21,11,12,7) -167.0201 calculate D2E/DX2 analytically ! ! D86 D(21,11,12,22) 70.1943 calculate D2E/DX2 analytically ! ! D87 D(21,11,12,27) -45.9581 calculate D2E/DX2 analytically ! ! D88 D(28,11,12,7) 76.4557 calculate D2E/DX2 analytically ! ! D89 D(28,11,12,22) -46.3299 calculate D2E/DX2 analytically ! ! D90 D(28,11,12,27) -162.4822 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796404 0.184587 0.006638 2 6 0 -0.572493 0.248961 0.549366 3 6 0 0.237513 1.509391 0.611146 4 6 0 -0.605840 2.768473 0.355201 5 6 0 -1.554048 2.556308 -0.832183 6 6 0 -2.507115 1.380942 -0.569833 7 6 0 -2.562752 -1.086620 -0.038140 8 6 0 -2.541096 -1.883036 -1.116060 9 6 0 -3.295285 -3.176272 -1.201800 10 6 0 -4.377855 -3.303463 -0.118333 11 6 0 -3.839215 -2.850574 1.245029 12 6 0 -3.376370 -1.387104 1.193293 13 1 0 -0.087492 -0.632755 0.964124 14 1 0 0.737892 1.589064 1.596627 15 1 0 -1.192807 3.012663 1.261394 16 1 0 -2.133634 3.476232 -1.028997 17 1 0 -3.023694 1.098720 -1.509048 18 1 0 -1.947717 -1.635103 -1.994185 19 1 0 -3.756287 -3.279110 -2.204197 20 1 0 -5.254722 -2.687348 -0.395557 21 1 0 -4.613420 -2.974856 2.023539 22 1 0 -2.790733 -1.145454 2.102832 23 1 0 1.053026 1.443271 -0.140006 24 1 0 0.052977 3.635552 0.169196 25 1 0 -0.964342 2.358513 -1.748206 26 1 0 -3.306829 1.689595 0.135031 27 1 0 -4.255037 -0.709369 1.209559 28 1 0 -2.991627 -3.497483 1.543485 29 1 0 -4.737133 -4.346581 -0.061022 30 1 0 -2.572086 -4.014450 -1.111768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340395 0.000000 3 C 2.501471 1.499536 0.000000 4 C 2.866254 2.527202 1.536893 0.000000 5 C 2.527334 2.862861 2.527632 1.534273 0.000000 6 C 1.506218 2.505344 2.990684 2.528988 1.535789 7 C 1.485012 2.467807 3.873284 4.341194 3.862500 8 C 2.467809 3.345812 4.713011 5.248463 4.556602 9 C 3.873285 4.713003 6.141895 6.708007 6.002581 10 C 4.341197 5.248459 6.708004 7.163849 6.543728 11 C 3.862498 4.556593 6.002567 6.543715 6.226650 12 C 2.524808 3.309543 4.667839 5.064292 4.793110 13 H 2.122548 1.088427 2.195225 3.493970 3.943048 14 H 3.305039 2.147031 1.108107 2.176640 3.476733 15 H 3.152262 2.920585 2.174503 1.106954 2.172975 16 H 3.467159 3.917099 3.490110 2.179697 1.104951 17 H 2.153876 3.311728 3.911438 3.479873 2.177743 18 H 2.708774 3.451172 4.631503 5.168339 4.367281 19 H 4.552596 5.492353 6.841516 7.283481 6.386265 20 H 4.513284 5.606965 6.985035 7.207061 6.432849 21 H 4.688875 5.375433 6.755359 7.199297 6.936041 22 H 2.674272 3.046021 4.294602 4.811112 4.883313 23 H 3.118500 2.131646 1.110703 2.180189 2.918012 24 H 3.918647 3.464785 2.179434 1.104745 2.179463 25 H 2.915091 3.143658 2.780648 2.172765 1.107237 26 H 2.136098 3.118283 3.580714 2.916813 2.181498 27 H 2.879418 3.862044 5.046187 5.112921 4.704115 28 H 4.165105 4.569063 6.030373 6.809274 6.660241 29 H 5.402217 6.231839 7.713062 8.238011 7.640458 30 H 4.414116 4.993437 6.432348 7.212917 6.655030 6 7 8 9 10 6 C 0.000000 7 C 2.524808 0.000000 8 C 3.309542 1.340395 0.000000 9 C 4.667846 2.501470 1.499536 0.000000 10 C 5.064303 2.866255 2.527203 1.536892 0.000000 11 C 4.793114 2.527334 2.862863 2.527630 1.534274 12 C 3.395040 1.506218 2.505343 2.990681 2.528985 13 H 3.501796 2.708771 3.451165 4.631483 5.168327 14 H 3.907293 4.552582 5.492351 6.841501 7.283459 15 H 2.782681 4.513276 5.606963 6.985030 7.207053 16 H 2.177283 4.688876 5.375440 6.755375 7.199312 17 H 1.108435 2.674275 3.046015 4.294615 4.811138 18 H 3.382045 2.122548 1.088427 2.195225 3.493968 19 H 5.093884 3.305048 2.147034 1.108106 2.176642 20 H 4.912301 3.152266 2.920583 2.174504 1.106953 21 H 5.489542 3.467159 3.917100 3.490109 2.179699 22 H 3.688666 2.153880 3.311738 3.911443 3.479875 23 H 3.586536 4.414133 4.993467 6.432370 7.212933 24 H 3.490487 5.402216 6.231846 7.713068 8.238013 25 H 2.173559 4.165115 4.569081 6.030397 6.809297 26 H 1.109794 2.879411 3.862028 5.046177 5.112916 27 H 3.254361 2.136095 3.118267 3.580696 2.916796 28 H 5.338529 2.915087 3.143660 2.780643 2.172766 29 H 6.167365 3.918648 3.464785 2.179433 1.104745 30 H 5.422929 3.118485 2.131643 1.110705 2.180187 11 12 13 14 15 11 C 0.000000 12 C 1.535789 0.000000 13 H 4.367271 3.382052 0.000000 14 H 6.386229 5.093859 2.453120 0.000000 15 H 6.432829 4.912283 3.820885 2.422110 0.000000 16 H 6.936042 5.489535 5.004298 4.324462 2.519115 17 H 4.883333 3.688678 4.211397 4.902570 3.832841 18 H 3.943050 3.501795 3.635482 5.522833 5.724544 19 H 3.476734 3.907297 5.522817 7.638261 7.626805 20 H 2.172976 2.782676 5.724539 7.626790 7.192688 21 H 1.104951 2.177282 5.204981 7.046145 6.937711 22 H 2.177745 1.108434 2.977756 4.492775 4.533356 23 H 6.655031 5.422937 2.613381 1.771005 3.077447 24 H 7.640445 6.167354 4.343971 2.587427 1.769990 25 H 6.660251 5.338533 4.131982 3.831130 3.088333 26 H 4.704111 3.254355 4.055223 4.301876 2.736474 27 H 2.181496 1.109795 4.175469 5.510169 4.820110 28 H 1.107237 2.173560 4.120234 6.307543 6.759980 29 H 2.179464 3.490486 6.038427 8.243518 8.274630 30 H 2.917998 3.586520 4.681709 7.049165 7.544178 16 17 18 19 20 16 H 0.000000 17 H 2.583645 0.000000 18 H 5.204988 2.977730 0.000000 19 H 7.046187 4.492808 2.453119 0.000000 20 H 6.937734 4.533394 3.820879 2.422121 0.000000 21 H 7.555385 5.621425 5.004299 4.324465 2.519117 22 H 5.621398 4.258670 4.211410 4.902579 3.832835 23 H 3.883045 4.314237 4.681754 7.049202 7.544203 24 H 2.498463 4.326422 6.038443 8.243545 8.274640 25 H 1.770255 2.425945 4.120255 6.307589 6.760010 26 H 2.433807 1.769829 4.175447 5.510175 4.820108 27 H 5.199109 3.489443 4.055204 4.301866 2.736451 28 H 7.482414 5.517615 4.131987 3.831125 3.088333 29 H 8.301300 5.889309 4.343970 2.587422 1.769990 30 H 7.503959 5.148426 2.613386 1.771005 3.077449 21 22 23 24 25 21 H 0.000000 22 H 2.583638 0.000000 23 H 7.503957 5.148426 0.000000 24 H 8.301285 5.889283 2.429362 0.000000 25 H 7.482423 5.517606 2.737471 2.518372 0.000000 26 H 5.199110 3.489427 4.375460 3.882810 3.079168 27 H 2.433810 1.769829 5.884786 6.206422 5.384139 28 H 1.770255 2.425957 6.603363 7.876450 7.016966 29 H 2.498465 4.326425 8.188685 9.311960 7.876473 30 H 3.883033 4.314232 6.623630 8.188672 6.603374 26 27 28 29 30 26 H 0.000000 27 H 2.794412 0.000000 28 H 5.384132 3.079171 0.000000 29 H 6.206418 3.882796 2.518373 0.000000 30 H 5.884766 4.375436 2.737451 2.429363 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742337 -0.015837 -0.087515 2 6 0 1.427289 -0.872608 -0.857867 3 6 0 2.925126 -0.935066 -0.892379 4 6 0 3.575537 -0.213804 0.298749 5 6 0 2.897496 1.139004 0.552056 6 6 0 1.403172 0.955355 0.855235 7 6 0 -0.742337 0.015846 -0.087512 8 6 0 -1.427293 0.872618 -0.857859 9 6 0 -2.925132 0.935054 -0.892382 10 6 0 -3.575540 0.213792 0.298747 11 6 0 -2.897487 -1.139010 0.552058 12 6 0 -1.403167 -0.955341 0.855245 13 1 0 0.920369 -1.567501 -1.524822 14 1 0 3.258804 -1.991460 -0.916728 15 1 0 3.495487 -0.845709 1.204086 16 1 0 3.391265 1.664423 1.389339 17 1 0 0.887476 1.935589 0.812514 18 1 0 -0.920378 1.567523 -1.524806 19 1 0 -3.258830 1.991440 -0.916750 20 1 0 -3.495499 0.845699 1.204083 21 1 0 -3.391254 -1.664433 1.389340 22 1 0 -0.887459 -1.935569 0.812551 23 1 0 3.276454 -0.482726 -1.844020 24 1 0 4.655417 -0.072375 0.113497 25 1 0 3.018749 1.787918 -0.336866 26 1 0 1.268050 0.586721 1.893259 27 1 0 -1.268061 -0.586682 1.893264 28 1 0 -3.018730 -1.787925 -0.336864 29 1 0 -4.655419 0.072353 0.113492 30 1 0 -3.276442 0.482692 -1.844020 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2831307 0.4699892 0.4548749 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.402814207749 -0.029927755706 -0.165379382859 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.697184691601 -1.648990530773 -1.621134015591 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 5.527687324597 -1.767019289953 -1.686352788412 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 6.756785165187 -0.404031302996 0.564552854520 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.475473005363 2.152405484581 1.043234505521 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.651610120159 1.805358392542 1.616159756338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -1.402813108938 0.029945394305 -0.165374283181 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -2.697193752023 1.649009642119 -1.621118654742 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 33 - 36 -5.527697897889 1.766996806358 -1.686356962043 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 37 - 40 -6.756791519064 0.404009168346 0.564550474867 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 41 - 44 -5.475456513641 -2.152416357520 1.043238832271 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 45 - 48 -2.651601483338 -1.805332562129 1.616179012565 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 49 - 49 1.739244462648 -2.962148471469 -2.881496373075 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 50 - 50 6.158246694324 -3.763313430305 -1.732364934638 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 51 - 51 6.605513943112 -1.598158132104 2.275391995206 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 52 - 52 6.408562268377 3.145303528740 2.625470101318 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 53 - 53 1.677086136399 3.657733965735 1.535428843266 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 -1.739263028258 2.962189022573 -2.881465428123 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 -6.158295269338 3.763276378563 -1.732406554054 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -6.605536321187 1.598139658374 2.275387656802 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -6.408540624047 -3.145323324190 2.625472091591 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -1.677055066328 -3.657696264228 1.535498725992 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 6.191600350386 -0.912219983879 -3.484692334556 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 60 - 60 8.797463053280 -0.136768222335 0.214478293306 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H25 Shell 25 S 6 bf 61 - 61 5.704609327513 3.378674452825 -0.636584979117 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 2.396267721525 1.108741428564 3.577740418106 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 -2.396288441975 -1.108669182858 3.577749531772 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 -5.704573207972 -3.378688531826 -0.636580028183 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H29 Shell 29 S 6 bf 65 - 65 -8.797466071459 0.136728136198 0.214468728859 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -6.191577365572 0.912156436576 -3.484691850000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6981678055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_r_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = -0.153936083012E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 93 RMS=1.63D-01 Max=2.16D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=2.07D-02 Max=1.66D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=5.17D-03 Max=7.00D-02 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=8.81D-04 Max=7.70D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=1.34D-04 Max=7.84D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=1.50D-05 Max=9.45D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=2.24D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.54D-07 Max=1.55D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=3.28D-08 Max=1.82D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.29D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 89.65 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08344 -1.06747 -0.98417 -0.94958 -0.94635 Alpha occ. eigenvalues -- -0.90064 -0.79620 -0.78863 -0.77773 -0.73869 Alpha occ. eigenvalues -- -0.65044 -0.63387 -0.61574 -0.56689 -0.55320 Alpha occ. eigenvalues -- -0.53363 -0.53214 -0.52589 -0.50857 -0.50432 Alpha occ. eigenvalues -- -0.48458 -0.47896 -0.47207 -0.47023 -0.46701 Alpha occ. eigenvalues -- -0.42425 -0.41875 -0.41590 -0.41089 -0.41069 Alpha occ. eigenvalues -- -0.38915 -0.34128 -0.33356 Alpha virt. eigenvalues -- 0.05302 0.05757 0.13970 0.15400 0.15413 Alpha virt. eigenvalues -- 0.15665 0.16687 0.17089 0.17161 0.17715 Alpha virt. eigenvalues -- 0.17715 0.18582 0.19950 0.20985 0.20997 Alpha virt. eigenvalues -- 0.21386 0.21502 0.22254 0.22373 0.22460 Alpha virt. eigenvalues -- 0.22493 0.22674 0.23199 0.23810 0.23833 Alpha virt. eigenvalues -- 0.24031 0.24038 0.24222 0.24293 0.24445 Alpha virt. eigenvalues -- 0.24450 0.24860 0.24912 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08344 -1.06747 -0.98417 -0.94958 -0.94635 1 1 C 1S 0.34060 0.16779 0.36828 -0.01672 0.07014 2 1PX 0.00515 0.12740 -0.11840 -0.01290 0.00044 3 1PY -0.00418 -0.00254 -0.00577 0.14570 -0.10038 4 1PZ -0.00022 -0.00100 -0.00620 0.09030 -0.13236 5 2 C 1S 0.25376 0.21826 0.10814 -0.27237 0.29399 6 1PX -0.00409 0.06135 -0.16126 -0.05261 0.04034 7 1PY 0.06505 0.04522 0.06308 0.03089 -0.00870 8 1PZ 0.06136 0.04272 0.05287 0.01370 -0.02013 9 3 C 1S 0.20975 0.26883 -0.22815 -0.29457 0.28224 10 1PX -0.03413 -0.02375 -0.06665 0.04968 -0.06016 11 1PY 0.03851 0.04494 -0.02513 0.02669 -0.02707 12 1PZ 0.04289 0.05201 -0.04208 0.01732 -0.02511 13 4 C 1S 0.22078 0.29040 -0.30958 -0.02849 -0.00577 14 1PX -0.05710 -0.06265 0.00703 -0.00167 0.00004 15 1PY 0.02032 0.02303 -0.00601 0.10481 -0.10631 16 1PZ -0.02025 -0.02783 0.02929 0.07993 -0.08121 17 5 C 1S 0.23357 0.28190 -0.17775 0.26043 -0.27674 18 1PX -0.03885 -0.02491 -0.07495 -0.06423 0.05061 19 1PY -0.05321 -0.06531 0.05344 0.03377 -0.02651 20 1PZ -0.01112 -0.01442 0.01631 0.03897 -0.04112 21 6 C 1S 0.26847 0.22951 0.11919 0.29711 -0.27360 22 1PX 0.01089 0.06345 -0.12109 0.04290 -0.05952 23 1PY -0.04711 -0.03022 -0.04414 0.04456 -0.03862 24 1PZ -0.05137 -0.03817 -0.03643 0.00978 -0.03020 25 7 C 1S 0.34060 -0.16779 0.36828 0.01671 0.07015 26 1PX -0.00516 0.12740 0.11840 -0.01290 -0.00045 27 1PY 0.00418 -0.00254 0.00577 0.14570 0.10039 28 1PZ -0.00022 0.00099 -0.00620 -0.09029 -0.13236 29 8 C 1S 0.25377 -0.21825 0.10815 0.27235 0.29401 30 1PX 0.00409 0.06135 0.16126 -0.05260 -0.04035 31 1PY -0.06505 0.04522 -0.06307 0.03088 0.00870 32 1PZ 0.06136 -0.04272 0.05287 -0.01370 -0.02013 33 9 C 1S 0.20976 -0.26883 -0.22815 0.29455 0.28226 34 1PX 0.03413 -0.02375 0.06665 0.04967 0.06016 35 1PY -0.03851 0.04493 0.02513 0.02669 0.02707 36 1PZ 0.04289 -0.05201 -0.04208 -0.01732 -0.02511 37 10 C 1S 0.22078 -0.29039 -0.30958 0.02849 -0.00577 38 1PX 0.05711 -0.06265 -0.00703 -0.00167 -0.00004 39 1PY -0.02032 0.02303 0.00601 0.10480 0.10632 40 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-0.09120 51 15 H 1S 0.13777 -0.11775 0.03069 -0.13235 0.17590 52 16 H 1S 0.06023 -0.05044 0.11925 0.15860 -0.16652 53 17 H 1S -0.08834 0.14985 -0.16084 -0.04442 -0.00538 54 18 H 1S 0.10600 -0.00902 -0.10404 0.15047 0.08645 55 19 H 1S -0.04958 0.14103 0.16056 -0.05127 0.09121 56 20 H 1S -0.13777 -0.11775 -0.03070 -0.13235 -0.17591 57 21 H 1S -0.06023 -0.05043 -0.11926 0.15860 0.16652 58 22 H 1S 0.08834 0.14985 0.16085 -0.04442 0.00538 59 23 H 1S 0.04474 0.13051 -0.14391 -0.01578 -0.12082 60 24 H 1S 0.17370 -0.14473 0.03601 -0.13069 0.13872 61 25 H 1S 0.04581 -0.03811 0.09823 0.16335 -0.17541 62 26 H 1S -0.08767 0.15162 -0.12267 -0.08336 0.04511 63 27 H 1S 0.08767 0.15161 0.12268 -0.08336 -0.04511 64 28 H 1S -0.04581 -0.03811 -0.09823 0.16335 0.17541 65 29 H 1S -0.17370 -0.14473 -0.03602 -0.13069 -0.13873 66 30 H 1S -0.04474 0.13050 0.14392 -0.01578 0.12082 11 12 13 14 15 O O O O O Eigenvalues -- -0.65044 -0.63387 -0.61574 -0.56689 -0.55320 1 1 C 1S -0.16306 -0.15594 0.03698 0.04454 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0.01770 0.29671 -0.15828 60 24 H 1S 0.06390 0.00056 -0.08730 -0.12477 0.22849 61 25 H 1S -0.02436 0.08953 0.00730 0.20378 -0.23152 62 26 H 1S -0.24222 0.17314 -0.17888 0.18498 -0.06300 63 27 H 1S -0.24222 0.17313 0.17888 -0.18501 -0.06289 64 28 H 1S -0.02436 0.08953 -0.00730 -0.20392 -0.23140 65 29 H 1S 0.06390 0.00056 0.08730 0.12491 0.22842 66 30 H 1S 0.12334 0.25401 -0.01769 -0.29680 -0.15810 61 62 63 64 65 V V V V V Eigenvalues -- 0.24222 0.24293 0.24445 0.24450 0.24860 1 1 C 1S 0.02254 -0.10717 0.02075 0.06250 -0.09119 2 1PX 0.05229 -0.09183 -0.00672 0.04634 0.02474 3 1PY 0.02089 -0.03613 -0.00506 -0.00891 0.13668 4 1PZ 0.03439 -0.01245 0.01027 0.01188 0.18567 5 2 C 1S 0.11679 -0.10749 0.05341 0.05243 0.19866 6 1PX -0.04401 0.04702 -0.01938 -0.03909 -0.20518 7 1PY -0.11899 0.19684 -0.04908 -0.10656 -0.00270 8 1PZ -0.12142 0.18013 -0.06604 -0.11938 -0.02307 9 3 C 1S -0.12591 0.14483 0.04232 0.03852 0.17801 10 1PX -0.01073 0.03146 0.06073 0.04748 0.05250 11 1PY 0.08724 -0.11695 -0.01894 0.00177 -0.04539 12 1PZ 0.10570 -0.10009 0.07180 0.08815 -0.06222 13 4 C 1S -0.20056 0.08136 -0.29233 -0.29754 0.03047 14 1PX -0.06255 0.01223 -0.10532 -0.09350 0.02962 15 1PY -0.02952 0.05372 0.13539 0.13455 0.04380 16 1PZ -0.07023 0.01150 -0.11609 -0.11366 0.04882 17 5 C 1S 0.28241 -0.23907 -0.20222 -0.18012 -0.06952 18 1PX 0.07382 -0.03098 0.00395 -0.01012 -0.08507 19 1PY 0.09125 -0.08867 -0.17605 -0.17537 -0.03250 20 1PZ -0.01317 0.03883 0.04996 0.05343 0.01831 21 6 C 1S -0.11266 0.16256 0.10085 0.02769 -0.27328 22 1PX -0.02079 -0.00965 0.01414 0.02495 0.10025 23 1PY -0.01062 0.01780 0.09468 0.09710 -0.03217 24 1PZ -0.00618 -0.02664 0.01737 0.00433 -0.10335 25 7 C 1S -0.02254 -0.10717 -0.02074 0.06250 0.09120 26 1PX 0.05229 0.09183 -0.00672 -0.04634 0.02473 27 1PY 0.02089 0.03613 -0.00506 0.00891 0.13670 28 1PZ -0.03439 -0.01245 -0.01027 0.01188 -0.18568 29 8 C 1S -0.11679 -0.10750 -0.05341 0.05243 -0.19867 30 1PX -0.04401 -0.04702 -0.01938 0.03909 -0.20519 31 1PY -0.11899 -0.19685 -0.04908 0.10655 -0.00270 32 1PZ 0.12142 0.18013 0.06604 -0.11937 0.02306 33 9 C 1S 0.12591 0.14483 -0.04232 0.03852 -0.17802 34 1PX -0.01073 -0.03146 0.06073 -0.04748 0.05251 35 1PY 0.08724 0.11695 -0.01894 -0.00176 -0.04540 36 1PZ -0.10571 -0.10009 -0.07180 0.08815 0.06223 37 10 C 1S 0.20056 0.08136 0.29233 -0.29754 -0.03047 38 1PX -0.06255 -0.01223 -0.10532 0.09350 0.02962 39 1PY -0.02952 -0.05372 0.13539 -0.13455 0.04380 40 1PZ 0.07023 0.01150 0.11609 -0.11366 -0.04882 41 11 C 1S -0.28240 -0.23906 0.20222 -0.18013 0.06952 42 1PX 0.07382 0.03098 0.00395 0.01012 -0.08507 43 1PY 0.09125 0.08866 -0.17605 0.17537 -0.03250 44 1PZ 0.01317 0.03883 -0.04996 0.05343 -0.01831 45 12 C 1S 0.11266 0.16256 -0.10085 0.02769 0.27330 46 1PX -0.02079 0.00965 0.01414 -0.02495 0.10025 47 1PY -0.01061 -0.01780 0.09468 -0.09710 -0.03218 48 1PZ 0.00618 -0.02664 -0.01737 0.00433 0.10336 49 13 H 1S -0.22863 0.29749 -0.10505 -0.16723 -0.21724 50 14 H 1S 0.14137 -0.18218 -0.05899 -0.03789 -0.14203 51 15 H 1S 0.15444 -0.03044 0.31271 0.31358 -0.03107 52 16 H 1S -0.22529 0.16539 0.14477 0.13216 0.06348 53 17 H 1S 0.07269 -0.12620 -0.12720 -0.07828 0.20786 54 18 H 1S 0.22864 0.29750 0.10505 -0.16722 0.21725 55 19 H 1S -0.14137 -0.18218 0.05899 -0.03789 0.14204 56 20 H 1S -0.15444 -0.03045 -0.31271 0.31358 0.03108 57 21 H 1S 0.22528 0.16538 -0.14478 0.13217 -0.06349 58 22 H 1S -0.07269 -0.12619 0.12720 -0.07828 -0.20788 59 23 H 1S 0.12221 -0.12657 0.00375 0.01356 -0.14220 60 24 H 1S 0.16468 -0.06529 0.21533 0.21047 -0.03470 61 25 H 1S -0.24390 0.22680 0.23821 0.22635 0.07408 62 26 H 1S 0.07279 -0.07463 -0.05866 -0.00032 0.23855 63 27 H 1S -0.07279 -0.07463 0.05866 -0.00032 -0.23856 64 28 H 1S 0.24389 0.22679 -0.23821 0.22636 -0.07408 65 29 H 1S -0.16468 -0.06529 -0.21533 0.21047 0.03471 66 30 H 1S -0.12221 -0.12656 -0.00375 0.01355 0.14221 66 V Eigenvalues -- 0.24912 1 1 C 1S -0.12819 2 1PX -0.08453 3 1PY 0.21852 4 1PZ 0.14388 5 2 C 1S 0.24587 6 1PX -0.19035 7 1PY 0.04185 8 1PZ 0.04828 9 3 C 1S 0.15912 10 1PX 0.07450 11 1PY -0.05386 12 1PZ -0.08275 13 4 C 1S 0.05486 14 1PX 0.01682 15 1PY 0.03574 16 1PZ 0.05634 17 5 C 1S -0.07802 18 1PX -0.07181 19 1PY -0.01191 20 1PZ 0.00144 21 6 C 1S -0.22604 22 1PX 0.11694 23 1PY -0.09005 24 1PZ -0.07121 25 7 C 1S -0.12819 26 1PX 0.08453 27 1PY -0.21851 28 1PZ 0.14387 29 8 C 1S 0.24586 30 1PX 0.19033 31 1PY -0.04185 32 1PZ 0.04828 33 9 C 1S 0.15910 34 1PX -0.07449 35 1PY 0.05386 36 1PZ -0.08275 37 10 C 1S 0.05485 38 1PX -0.01682 39 1PY -0.03574 40 1PZ 0.05634 41 11 C 1S -0.07802 42 1PX 0.07181 43 1PY 0.01191 44 1PZ 0.00144 45 12 C 1S -0.22602 46 1PX -0.11693 47 1PY 0.09005 48 1PZ -0.07121 49 13 H 1S -0.19114 50 14 H 1S -0.14161 51 15 H 1S -0.05422 52 16 H 1S 0.06908 53 17 H 1S 0.23111 54 18 H 1S -0.19113 55 19 H 1S -0.14160 56 20 H 1S -0.05421 57 21 H 1S 0.06908 58 22 H 1S 0.23110 59 23 H 1S -0.14489 60 24 H 1S -0.03790 61 25 H 1S 0.05895 62 26 H 1S 0.16099 63 27 H 1S 0.16097 64 28 H 1S 0.05895 65 29 H 1S -0.03790 66 30 H 1S -0.14488 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09690 2 1PX -0.00783 0.94850 3 1PY 0.01219 -0.00339 0.97449 4 1PZ 0.00665 -0.00469 -0.01404 0.98099 5 2 C 1S 0.33316 0.26422 -0.31741 -0.28109 1.11008 6 1PX -0.25316 -0.04883 0.24342 0.19369 -0.01755 7 1PY 0.33815 0.25272 0.22002 -0.68398 -0.04677 8 1PZ 0.30295 0.20421 -0.68389 0.33645 -0.03927 9 3 C 1S -0.00336 -0.00434 -0.00027 0.00382 0.23239 10 1PX 0.01561 0.00646 -0.02011 -0.01143 -0.48625 11 1PY -0.00798 0.00417 -0.02967 0.04453 0.03125 12 1PZ -0.00488 0.00739 0.03522 -0.03038 0.03089 13 4 C 1S -0.02305 -0.01443 0.00948 -0.01286 0.00029 14 1PX 0.01612 0.00842 -0.00428 0.00819 0.00894 15 1PY -0.00608 -0.00476 -0.02647 -0.00721 0.00192 16 1PZ 0.01133 0.00782 -0.02498 0.00452 -0.00615 17 5 C 1S -0.00341 -0.00108 0.00288 -0.00230 -0.02153 18 1PX 0.00989 0.00187 0.00873 0.01292 0.00864 19 1PY 0.00431 -0.00790 -0.00237 0.01458 0.01716 20 1PZ 0.01002 -0.00428 0.00869 0.00743 0.00079 21 6 C 1S 0.23672 0.19603 0.26909 0.25657 -0.00278 22 1PX 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0.87725 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 25 H 1S 0.86677 62 26 H 1S 0.00000 0.85803 63 27 H 1S 0.00000 0.00000 0.85803 64 28 H 1S 0.00000 0.00000 0.00000 0.86677 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87725 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.86182 Gross orbital populations: 1 1 1 C 1S 1.09690 2 1PX 0.94850 3 1PY 0.97449 4 1PZ 0.98099 5 2 C 1S 1.11008 6 1PX 0.99217 7 1PY 1.04441 8 1PZ 1.05013 9 3 C 1S 1.08059 10 1PX 0.99698 11 1PY 1.10581 12 1PZ 1.06355 13 4 C 1S 1.08578 14 1PX 1.07250 15 1PY 1.02569 16 1PZ 1.06532 17 5 C 1S 1.08526 18 1PX 0.99362 19 1PY 1.03263 20 1PZ 1.13305 21 6 C 1S 1.08471 22 1PX 1.00862 23 1PY 1.09020 24 1PZ 1.08547 25 7 C 1S 1.09690 26 1PX 0.94850 27 1PY 0.97449 28 1PZ 0.98099 29 8 C 1S 1.11008 30 1PX 0.99217 31 1PY 1.04441 32 1PZ 1.05013 33 9 C 1S 1.08059 34 1PX 0.99698 35 1PY 1.10581 36 1PZ 1.06355 37 10 C 1S 1.08578 38 1PX 1.07250 39 1PY 1.02570 40 1PZ 1.06532 41 11 C 1S 1.08526 42 1PX 0.99362 43 1PY 1.03263 44 1PZ 1.13305 45 12 C 1S 1.08471 46 1PX 1.00862 47 1PY 1.09020 48 1PZ 1.08547 49 13 H 1S 0.85744 50 14 H 1S 0.86829 51 15 H 1S 0.86745 52 16 H 1S 0.87720 53 17 H 1S 0.85828 54 18 H 1S 0.85744 55 19 H 1S 0.86829 56 20 H 1S 0.86745 57 21 H 1S 0.87720 58 22 H 1S 0.85828 59 23 H 1S 0.86182 60 24 H 1S 0.87725 61 25 H 1S 0.86677 62 26 H 1S 0.85803 63 27 H 1S 0.85803 64 28 H 1S 0.86677 65 29 H 1S 0.87725 66 30 H 1S 0.86182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.000876 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.196789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.246929 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.249292 0.000000 0.000000 5 C 0.000000 0.000000 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0.000000 13 H 0.857438 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.868292 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867451 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.877203 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858282 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857438 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.868292 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867450 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.877203 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858282 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861824 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877254 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.866775 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.858026 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.858026 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.866775 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.877254 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861824 Mulliken charges: 1 1 C -0.000876 2 C -0.196789 3 C -0.246929 4 C -0.249292 5 C -0.244566 6 C -0.269002 7 C -0.000876 8 C -0.196789 9 C -0.246929 10 C -0.249292 11 C -0.244566 12 C -0.269002 13 H 0.142562 14 H 0.131708 15 H 0.132549 16 H 0.122797 17 H 0.141718 18 H 0.142562 19 H 0.131708 20 H 0.132550 21 H 0.122797 22 H 0.141718 23 H 0.138176 24 H 0.122746 25 H 0.133225 26 H 0.141974 27 H 0.141974 28 H 0.133225 29 H 0.122746 30 H 0.138176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000876 2 C -0.054227 3 C 0.022954 4 C 0.006003 5 C 0.011456 6 C 0.014690 7 C -0.000876 8 C -0.054227 9 C 0.022954 10 C 0.006003 11 C 0.011456 12 C 0.014690 APT charges: 1 1 C 0.097162 2 C -0.198506 3 C -0.276633 4 C -0.229399 5 C -0.215733 6 C -0.317684 7 C 0.097161 8 C -0.198506 9 C -0.276632 10 C -0.229399 11 C -0.215734 12 C -0.317683 13 H 0.143173 14 H 0.132623 15 H 0.119595 16 H 0.112991 17 H 0.134514 18 H 0.143173 19 H 0.132623 20 H 0.119595 21 H 0.112991 22 H 0.134514 23 H 0.127757 24 H 0.117377 25 H 0.116166 26 H 0.136600 27 H 0.136600 28 H 0.116166 29 H 0.117377 30 H 0.127757 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.097162 2 C -0.055332 3 C -0.016253 4 C 0.007573 5 C 0.013424 6 C -0.046570 7 C 0.097161 8 C -0.055333 9 C -0.016253 10 C 0.007573 11 C 0.013424 12 C -0.046569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4087 Tot= 0.4087 N-N= 4.026981678055D+02 E-N=-7.217165696385D+02 KE=-4.336071529781D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.083438 -1.146515 2 O -1.067465 -1.128856 3 O -0.984175 -1.035253 4 O -0.949576 -1.011853 5 O -0.946351 -1.008185 6 O -0.900641 -0.952463 7 O -0.796200 -0.843130 8 O -0.788634 -0.834356 9 O -0.777730 -0.825224 10 O -0.738689 -0.789136 11 O -0.650440 -0.703004 12 O -0.633874 -0.680303 13 O -0.615736 -0.642609 14 O -0.566887 -0.610149 15 O -0.553197 -0.606914 16 O -0.533634 -0.560657 17 O -0.532136 -0.564086 18 O -0.525894 -0.572707 19 O -0.508568 -0.525693 20 O -0.504322 -0.515753 21 O -0.484579 -0.516744 22 O -0.478958 -0.523756 23 O -0.472074 -0.506973 24 O -0.470228 -0.507508 25 O -0.467011 -0.505475 26 O -0.424253 -0.461941 27 O -0.418752 -0.474081 28 O -0.415903 -0.482539 29 O -0.410890 -0.458051 30 O -0.410691 -0.450247 31 O -0.389152 -0.425283 32 O -0.341283 -0.407855 33 O -0.333556 -0.403060 34 V 0.053024 -0.298174 35 V 0.057574 -0.294726 36 V 0.139699 -0.227552 37 V 0.153997 -0.213476 38 V 0.154131 -0.212768 39 V 0.156655 -0.212340 40 V 0.166867 -0.223530 41 V 0.170889 -0.216634 42 V 0.171614 -0.220988 43 V 0.177151 -0.235071 44 V 0.177151 -0.223915 45 V 0.185820 -0.224660 46 V 0.199504 -0.229318 47 V 0.209853 -0.257622 48 V 0.209974 -0.250135 49 V 0.213860 -0.262572 50 V 0.215016 -0.262715 51 V 0.222544 -0.259186 52 V 0.223734 -0.248570 53 V 0.224597 -0.248616 54 V 0.224926 -0.248078 55 V 0.226742 -0.218585 56 V 0.231988 -0.262339 57 V 0.238099 -0.245742 58 V 0.238334 -0.261827 59 V 0.240313 -0.266467 60 V 0.240378 -0.264188 61 V 0.242221 -0.268807 62 V 0.242934 -0.259111 63 V 0.244453 -0.259658 64 V 0.244504 -0.254418 65 V 0.248600 -0.245294 66 V 0.249123 -0.233577 Total kinetic energy from orbitals=-4.336071529781D+01 Exact polarizability: 109.207 -18.086 82.717 0.000 0.000 77.037 Approx polarizability: 64.201 -11.164 59.600 0.000 0.000 57.460 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 --- -1.9489 -1.3440 -1.2974 0.1403 0.1597 0.4379 Low frequencies --- 11.4906 64.8971 66.1221 Diagonal vibrational polarizability: 4.9438240 9.1549008 14.5329053 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 -- 11.4905 64.8971 66.1221 Red. masses -- 2.8995 2.7526 2.6281 Frc consts -- 0.0002 0.0068 0.0068 IR Inten -- 0.0245 0.0156 0.2509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.10 0.02 0.00 0.02 -0.11 2 6 0.00 -0.09 0.11 0.05 -0.05 0.02 0.04 0.01 -0.06 3 6 0.00 -0.10 0.11 0.05 0.03 0.01 0.05 0.02 0.03 4 6 0.00 0.03 0.02 0.05 0.14 -0.05 -0.06 -0.06 0.14 5 6 0.01 0.06 -0.13 -0.09 0.07 -0.03 -0.01 -0.03 0.08 6 6 0.01 0.10 -0.11 -0.05 -0.11 0.07 -0.06 0.06 -0.11 7 6 0.00 0.00 0.01 0.00 -0.10 -0.02 0.00 -0.02 -0.11 8 6 0.00 0.09 0.11 0.05 -0.05 -0.02 -0.04 -0.01 -0.06 9 6 0.00 0.10 0.11 0.05 0.03 -0.01 -0.05 -0.02 0.03 10 6 0.00 -0.03 0.02 0.05 0.14 0.05 0.06 0.06 0.14 11 6 -0.01 -0.06 -0.13 -0.09 0.07 0.03 0.01 0.03 0.08 12 6 -0.01 -0.10 -0.11 -0.05 -0.11 -0.07 0.06 -0.06 -0.11 13 1 -0.01 -0.17 0.19 0.09 -0.06 -0.01 0.08 -0.01 -0.07 14 1 -0.01 -0.10 0.23 0.11 0.04 0.08 0.05 0.02 -0.02 15 1 0.00 0.14 0.10 0.19 0.16 -0.03 -0.22 -0.08 0.11 16 1 0.01 0.16 -0.19 -0.10 0.14 -0.08 -0.08 -0.07 0.15 17 1 0.01 0.10 -0.21 -0.16 -0.16 0.19 -0.01 0.09 -0.26 18 1 0.01 0.17 0.19 0.09 -0.06 0.01 -0.08 0.01 -0.07 19 1 0.01 0.10 0.23 0.11 0.04 -0.08 -0.05 -0.02 -0.02 20 1 0.00 -0.14 0.10 0.19 0.16 0.03 0.22 0.08 0.11 21 1 -0.01 -0.16 -0.19 -0.10 0.14 0.08 0.08 0.07 0.15 22 1 -0.01 -0.10 -0.21 -0.16 -0.16 -0.19 0.01 -0.09 -0.26 23 1 -0.01 -0.21 0.05 0.01 -0.02 -0.02 0.11 0.09 0.09 24 1 0.00 0.01 0.00 0.02 0.27 -0.13 -0.03 -0.12 0.28 25 1 0.01 -0.04 -0.20 -0.23 0.07 -0.05 0.14 -0.02 0.11 26 1 0.01 0.22 -0.06 0.07 -0.22 0.04 -0.21 0.16 -0.09 27 1 -0.01 -0.22 -0.06 0.07 -0.22 -0.04 0.21 -0.16 -0.09 28 1 -0.01 0.04 -0.20 -0.23 0.07 0.05 -0.14 0.02 0.11 29 1 0.00 -0.01 0.00 0.02 0.27 0.13 0.03 0.12 0.28 30 1 0.01 0.21 0.05 0.01 -0.02 0.02 -0.11 -0.09 0.09 4 5 6 A A A Frequencies -- 141.9985 145.5799 229.7774 Red. masses -- 2.2143 2.0946 2.1076 Frc consts -- 0.0263 0.0262 0.0656 IR Inten -- 0.4921 2.6791 0.5661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.09 -0.01 0.09 0.02 -0.02 0.03 0.03 2 6 -0.04 -0.01 0.08 -0.04 0.08 -0.01 -0.04 -0.06 0.11 3 6 -0.05 0.08 -0.09 -0.05 -0.10 0.07 -0.05 -0.02 0.00 4 6 -0.01 -0.04 -0.04 0.02 -0.01 -0.02 0.06 0.03 -0.09 5 6 0.07 -0.01 0.02 0.02 0.00 -0.03 0.03 -0.02 0.11 6 6 0.04 0.11 -0.03 0.05 -0.03 0.10 0.00 0.03 0.02 7 6 0.00 -0.02 0.09 -0.01 0.09 -0.02 -0.02 0.03 -0.03 8 6 0.04 0.01 0.08 -0.04 0.08 0.01 -0.04 -0.06 -0.11 9 6 0.05 -0.08 -0.09 -0.05 -0.10 -0.07 -0.05 -0.02 0.00 10 6 0.01 0.04 -0.04 0.02 -0.01 0.02 0.06 0.03 0.09 11 6 -0.07 0.01 0.02 0.02 0.00 0.03 0.03 -0.02 -0.11 12 6 -0.04 -0.11 -0.03 0.05 -0.03 -0.10 0.00 0.03 -0.02 13 1 -0.08 -0.08 0.18 -0.08 0.18 -0.08 -0.07 -0.13 0.21 14 1 0.03 0.11 -0.28 -0.19 -0.15 0.25 -0.02 -0.01 0.00 15 1 -0.07 -0.09 -0.08 0.10 0.04 0.03 0.28 -0.01 -0.10 16 1 0.08 -0.10 0.07 0.08 0.05 -0.10 0.01 -0.18 0.22 17 1 0.10 0.13 -0.20 0.04 -0.03 0.28 0.05 0.05 -0.03 18 1 0.08 0.08 0.18 -0.08 0.18 0.08 -0.07 -0.13 -0.21 19 1 -0.03 -0.11 -0.28 -0.19 -0.15 -0.25 -0.02 -0.01 0.00 20 1 0.07 0.09 -0.08 0.10 0.04 -0.03 0.28 -0.01 0.10 21 1 -0.08 0.09 0.07 0.08 0.05 0.10 0.01 -0.18 -0.22 22 1 -0.10 -0.13 -0.20 0.04 -0.03 -0.28 0.05 0.05 0.03 23 1 -0.17 0.25 -0.06 0.05 -0.29 0.01 -0.16 -0.04 -0.05 24 1 0.00 -0.10 -0.02 0.00 0.00 -0.11 0.02 0.13 -0.28 25 1 0.15 0.03 0.06 -0.07 -0.05 -0.08 0.09 0.13 0.22 26 1 -0.03 0.27 0.02 0.15 -0.17 0.06 -0.06 0.06 0.02 27 1 0.03 -0.27 0.02 0.15 -0.17 -0.06 -0.06 0.06 -0.02 28 1 -0.15 -0.03 0.06 -0.07 -0.05 0.08 0.09 0.13 -0.22 29 1 0.00 0.10 -0.02 0.00 0.00 0.11 0.02 0.13 0.28 30 1 0.17 -0.25 -0.06 0.05 -0.29 -0.01 -0.16 -0.04 0.05 7 8 9 A A A Frequencies -- 235.2106 268.6327 284.8262 Red. masses -- 2.1049 2.9890 1.9199 Frc consts -- 0.0686 0.1271 0.0918 IR Inten -- 0.0692 0.0412 0.1583 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.06 0.01 0.07 0.04 0.00 0.04 0.05 2 6 0.04 -0.08 0.04 0.04 0.18 -0.06 -0.02 -0.05 0.12 3 6 0.05 -0.02 0.02 0.04 -0.02 0.04 -0.02 0.06 -0.02 4 6 0.11 0.05 -0.06 0.11 -0.01 0.00 -0.02 -0.04 0.03 5 6 0.03 -0.03 0.10 0.13 -0.01 -0.01 0.02 0.01 -0.06 6 6 0.00 -0.02 -0.05 0.10 0.07 -0.01 0.05 -0.01 0.08 7 6 -0.01 0.02 -0.06 -0.01 -0.07 0.04 0.00 0.04 -0.05 8 6 -0.04 0.08 0.04 -0.04 -0.18 -0.06 -0.02 -0.05 -0.12 9 6 -0.05 0.02 0.02 -0.04 0.02 0.04 -0.02 0.06 0.02 10 6 -0.11 -0.05 -0.06 -0.11 0.01 0.00 -0.02 -0.04 -0.03 11 6 -0.03 0.03 0.10 -0.13 0.01 -0.01 0.02 0.01 0.06 12 6 0.00 0.02 -0.05 -0.10 -0.07 -0.01 0.05 -0.01 -0.08 13 1 0.07 -0.15 0.09 0.04 0.29 -0.18 -0.05 -0.12 0.22 14 1 0.08 -0.01 0.05 -0.15 -0.09 0.19 0.09 0.11 -0.23 15 1 0.33 0.01 -0.07 0.15 0.01 0.02 -0.14 -0.03 0.02 16 1 -0.05 -0.17 0.25 0.13 -0.01 -0.01 0.09 0.10 -0.16 17 1 0.03 0.00 -0.11 0.16 0.10 -0.08 0.03 -0.02 0.23 18 1 -0.07 0.15 0.09 -0.04 -0.29 -0.18 -0.05 -0.12 -0.22 19 1 -0.08 0.01 0.05 0.15 0.09 0.19 0.09 0.10 0.23 20 1 -0.33 -0.01 -0.07 -0.15 -0.01 0.02 -0.14 -0.03 -0.02 21 1 0.05 0.17 0.25 -0.13 0.01 -0.01 0.09 0.10 0.16 22 1 -0.03 0.00 -0.11 -0.16 -0.10 -0.08 0.03 -0.02 -0.23 23 1 -0.01 -0.06 -0.02 0.19 -0.20 0.01 -0.17 0.26 0.02 24 1 0.07 0.18 -0.22 0.10 -0.03 -0.05 0.00 -0.12 0.11 25 1 0.12 0.13 0.23 0.16 -0.02 -0.01 -0.06 -0.09 -0.14 26 1 -0.10 0.00 -0.06 0.09 0.15 0.02 0.16 -0.13 0.05 27 1 0.10 0.00 -0.06 -0.09 -0.15 0.02 0.16 -0.13 -0.05 28 1 -0.12 -0.13 0.23 -0.16 0.02 -0.01 -0.06 -0.09 0.14 29 1 -0.07 -0.18 -0.22 -0.10 0.03 -0.05 0.00 -0.12 -0.11 30 1 0.01 0.06 -0.02 -0.19 0.20 0.01 -0.17 0.26 -0.02 10 11 12 A A A Frequencies -- 285.3176 459.6015 470.8314 Red. masses -- 2.4589 2.9960 2.9013 Frc consts -- 0.1179 0.3729 0.3789 IR Inten -- 0.2921 2.8249 6.3419 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 0.02 -0.01 0.13 0.00 0.01 -0.06 2 6 0.09 -0.05 0.05 0.08 0.08 0.07 -0.09 -0.05 -0.05 3 6 0.11 0.08 0.00 0.07 -0.03 -0.06 -0.10 0.02 0.05 4 6 0.09 -0.03 0.07 0.03 -0.05 -0.04 -0.06 0.05 0.03 5 6 0.07 -0.01 -0.07 -0.09 -0.10 -0.03 0.12 0.13 0.04 6 6 0.08 -0.07 -0.01 -0.09 0.09 0.09 0.12 -0.04 -0.05 7 6 -0.01 0.03 -0.03 0.02 -0.01 -0.13 0.00 -0.01 -0.06 8 6 -0.09 0.05 0.05 0.08 0.08 -0.07 0.09 0.05 -0.05 9 6 -0.11 -0.08 0.00 0.07 -0.03 0.06 0.10 -0.02 0.05 10 6 -0.09 0.03 0.07 0.03 -0.05 0.04 0.06 -0.05 0.03 11 6 -0.07 0.01 -0.07 -0.09 -0.10 0.03 -0.12 -0.13 0.04 12 6 -0.08 0.07 -0.01 -0.09 0.09 -0.09 -0.12 0.04 -0.05 13 1 0.14 -0.12 0.08 0.03 0.16 0.01 -0.08 -0.07 -0.03 14 1 0.21 0.12 -0.19 0.01 -0.05 -0.09 -0.06 0.03 0.11 15 1 -0.04 -0.02 0.06 0.09 -0.09 -0.07 -0.17 0.10 0.05 16 1 0.06 0.12 -0.15 0.01 -0.01 -0.15 0.06 0.00 0.16 17 1 0.07 -0.08 0.11 -0.02 0.12 -0.17 0.04 -0.08 0.17 18 1 -0.14 0.12 0.08 0.03 0.16 -0.01 0.08 0.07 -0.03 19 1 -0.21 -0.12 -0.19 0.01 -0.05 0.09 0.06 -0.03 0.11 20 1 0.04 0.02 0.06 0.09 -0.09 0.07 0.17 -0.10 0.05 21 1 -0.06 -0.12 -0.15 0.01 -0.01 0.15 -0.06 0.00 0.16 22 1 -0.07 0.08 0.11 -0.02 0.12 0.17 -0.04 0.08 0.17 23 1 0.02 0.27 0.06 0.06 -0.05 -0.07 -0.08 0.00 0.04 24 1 0.11 -0.09 0.18 0.01 0.07 -0.04 -0.03 -0.13 0.04 25 1 0.02 -0.12 -0.16 -0.19 -0.19 -0.13 0.22 0.23 0.15 26 1 0.17 -0.17 -0.03 -0.17 0.35 0.16 0.22 -0.26 -0.10 27 1 -0.17 0.17 -0.03 -0.17 0.35 -0.16 -0.22 0.26 -0.10 28 1 -0.01 0.12 -0.16 -0.19 -0.19 0.13 -0.22 -0.23 0.15 29 1 -0.11 0.09 0.18 0.01 0.07 0.04 0.03 0.13 0.04 30 1 -0.02 -0.27 0.06 0.06 -0.05 0.07 0.08 0.00 0.04 13 14 15 A A A Frequencies -- 475.0856 540.3884 559.5607 Red. masses -- 3.2263 2.7751 3.1763 Frc consts -- 0.4290 0.4775 0.5860 IR Inten -- 1.9170 8.5334 5.7858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.03 0.01 0.20 -0.12 -0.01 -0.17 0.19 2 6 -0.04 0.06 0.01 0.05 0.04 0.09 -0.07 0.01 -0.03 3 6 -0.02 0.10 0.09 0.02 -0.04 -0.04 -0.09 0.04 0.04 4 6 0.17 -0.03 0.06 -0.03 -0.03 -0.04 0.00 0.03 0.01 5 6 0.01 -0.10 -0.05 0.00 0.00 0.00 0.09 0.06 0.00 6 6 -0.02 -0.05 -0.08 -0.01 0.07 0.04 0.07 -0.02 0.03 7 6 -0.14 0.00 0.03 -0.01 -0.20 -0.12 -0.01 -0.17 -0.19 8 6 -0.04 0.06 -0.01 -0.05 -0.04 0.09 -0.07 0.01 0.03 9 6 -0.02 0.10 -0.09 -0.02 0.04 -0.04 -0.09 0.04 -0.04 10 6 0.17 -0.03 -0.06 0.03 0.03 -0.04 0.00 0.03 -0.01 11 6 0.01 -0.10 0.05 0.00 0.00 0.00 0.09 0.06 0.00 12 6 -0.02 -0.05 0.08 0.01 -0.07 0.04 0.07 -0.02 -0.03 13 1 0.06 0.04 -0.05 -0.02 -0.15 0.32 -0.06 0.23 -0.27 14 1 -0.03 0.10 -0.07 -0.02 -0.06 -0.01 -0.08 0.04 0.04 15 1 0.38 -0.02 0.07 -0.09 -0.04 -0.05 -0.03 0.06 0.03 16 1 -0.07 0.07 -0.11 0.05 -0.07 0.01 0.09 0.06 0.00 17 1 0.07 0.00 -0.10 0.02 0.09 0.40 0.04 -0.04 -0.29 18 1 0.06 0.04 0.05 0.02 0.15 0.32 -0.06 0.23 0.27 19 1 -0.03 0.10 0.07 0.02 0.06 -0.01 -0.08 0.04 -0.04 20 1 0.38 -0.02 -0.07 0.09 0.04 -0.05 -0.03 0.06 -0.03 21 1 -0.07 0.07 0.11 -0.05 0.07 0.01 0.09 0.06 0.00 22 1 0.07 0.00 0.10 -0.02 -0.09 0.40 0.04 -0.04 0.29 23 1 -0.06 0.23 0.13 0.01 -0.10 -0.07 -0.09 0.05 0.04 24 1 0.13 0.08 -0.12 -0.02 -0.04 0.03 0.00 -0.09 -0.04 25 1 -0.02 -0.22 -0.15 0.01 0.02 0.02 0.08 0.06 0.01 26 1 -0.04 -0.02 -0.07 0.05 -0.27 -0.06 0.10 0.31 0.13 27 1 -0.04 -0.02 0.07 -0.05 0.27 -0.06 0.10 0.31 -0.13 28 1 -0.02 -0.22 0.15 -0.01 -0.02 0.02 0.08 0.06 -0.01 29 1 0.13 0.08 0.12 0.02 0.04 0.03 0.00 -0.09 0.04 30 1 -0.06 0.23 -0.13 -0.01 0.10 -0.07 -0.09 0.05 -0.04 16 17 18 A A A Frequencies -- 571.8931 692.5683 797.9956 Red. masses -- 2.4196 2.1782 1.3047 Frc consts -- 0.4662 0.6156 0.4895 IR Inten -- 5.8862 15.7331 23.3418 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.07 0.14 0.03 -0.05 0.00 0.00 -0.01 2 6 0.09 -0.01 0.02 -0.04 -0.09 -0.09 -0.02 0.00 -0.03 3 6 0.11 -0.07 -0.09 -0.05 -0.01 0.03 -0.01 0.07 -0.03 4 6 -0.08 0.02 -0.06 -0.01 -0.01 0.04 0.02 0.03 0.00 5 6 0.02 0.07 0.02 -0.03 -0.01 0.04 0.02 -0.02 0.04 6 6 0.03 -0.01 0.02 0.01 0.04 0.06 0.01 -0.03 0.03 7 6 -0.03 0.08 0.07 0.14 0.03 0.05 0.00 0.00 0.01 8 6 -0.09 0.01 0.02 -0.04 -0.09 0.09 -0.02 0.00 0.03 9 6 -0.11 0.07 -0.09 -0.05 -0.01 -0.03 -0.01 0.07 0.03 10 6 0.08 -0.02 -0.06 -0.01 -0.01 -0.04 0.02 0.03 0.00 11 6 -0.02 -0.07 0.02 -0.03 -0.01 -0.04 0.02 -0.02 -0.04 12 6 -0.03 0.01 0.02 0.01 0.04 -0.06 0.01 -0.03 -0.03 13 1 0.08 0.00 0.00 -0.09 -0.01 -0.12 -0.01 -0.28 0.25 14 1 0.09 -0.09 0.09 0.09 0.05 -0.14 -0.14 0.00 0.27 15 1 -0.37 0.01 -0.07 0.29 0.00 0.05 -0.10 -0.06 -0.06 16 1 0.04 -0.10 0.12 0.07 0.18 -0.15 0.07 0.16 -0.11 17 1 -0.03 -0.04 -0.04 0.01 0.04 -0.07 0.09 0.01 -0.14 18 1 -0.08 0.00 0.00 -0.09 -0.01 0.12 -0.01 -0.28 -0.25 19 1 -0.09 0.09 0.09 0.09 0.05 0.14 -0.14 0.00 -0.27 20 1 0.37 -0.01 -0.07 0.29 0.00 -0.05 -0.10 -0.06 0.06 21 1 -0.04 0.10 0.12 0.07 0.18 0.15 0.07 0.16 0.11 22 1 0.03 0.04 -0.04 0.01 0.04 0.07 0.09 0.01 0.14 23 1 0.17 -0.24 -0.14 -0.10 0.20 0.10 0.11 -0.23 -0.10 24 1 -0.02 -0.09 0.22 -0.06 0.15 -0.22 0.04 -0.05 0.10 25 1 0.07 0.20 0.13 -0.16 -0.18 -0.13 -0.14 -0.14 -0.09 26 1 0.06 0.07 0.05 -0.13 0.11 0.06 -0.14 0.09 0.04 27 1 -0.06 -0.07 0.05 -0.13 0.11 -0.06 -0.14 0.09 -0.04 28 1 -0.07 -0.20 0.13 -0.16 -0.18 0.13 -0.14 -0.14 0.09 29 1 0.02 0.09 0.22 -0.06 0.15 0.22 0.04 -0.05 -0.10 30 1 -0.17 0.24 -0.14 -0.10 0.20 -0.10 0.11 -0.23 0.10 19 20 21 A A A Frequencies -- 800.3244 810.2227 868.9941 Red. masses -- 1.3004 2.0324 1.5074 Frc consts -- 0.4907 0.7861 0.6707 IR Inten -- 4.9534 33.9179 26.1120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.05 0.02 -0.07 0.02 -0.06 0.06 2 6 -0.02 0.00 -0.03 0.00 -0.07 -0.05 0.01 0.05 -0.05 3 6 -0.01 0.08 -0.03 0.02 -0.07 -0.02 -0.02 0.03 -0.01 4 6 0.02 0.02 0.00 -0.03 0.01 0.01 -0.03 -0.04 0.04 5 6 0.01 -0.03 0.04 0.05 0.05 0.09 -0.01 0.00 -0.01 6 6 0.01 -0.03 0.02 0.04 0.04 0.10 0.00 0.06 -0.03 7 6 0.00 0.00 -0.01 -0.05 -0.02 -0.07 0.02 -0.06 -0.06 8 6 0.02 0.00 -0.03 0.00 0.07 -0.05 0.01 0.05 0.05 9 6 0.01 -0.08 -0.03 -0.02 0.07 -0.02 -0.02 0.03 0.01 10 6 -0.02 -0.02 0.00 0.03 -0.01 0.01 -0.03 -0.04 -0.04 11 6 -0.01 0.03 0.04 -0.05 -0.05 0.09 -0.01 0.00 0.01 12 6 -0.01 0.03 0.02 -0.04 -0.04 0.10 0.00 0.06 0.03 13 1 -0.01 -0.29 0.27 -0.01 0.03 -0.13 -0.01 -0.28 0.31 14 1 -0.16 0.00 0.29 0.18 0.00 -0.14 -0.13 -0.02 0.02 15 1 -0.10 -0.06 -0.06 0.09 0.00 0.00 0.24 -0.05 0.03 16 1 0.04 0.13 -0.09 0.24 0.28 -0.20 -0.04 -0.05 0.04 17 1 0.08 0.01 -0.12 0.09 0.06 -0.12 -0.12 -0.01 0.21 18 1 0.01 0.29 0.27 0.01 -0.03 -0.13 -0.01 -0.28 -0.31 19 1 0.16 0.00 0.29 -0.18 0.00 -0.14 -0.13 -0.02 -0.02 20 1 0.10 0.06 -0.06 -0.09 0.00 0.00 0.24 -0.05 -0.03 21 1 -0.04 -0.13 -0.09 -0.24 -0.28 -0.20 -0.04 -0.05 -0.04 22 1 -0.08 -0.01 -0.12 -0.09 -0.06 -0.12 -0.12 -0.01 -0.21 23 1 0.12 -0.24 -0.10 -0.04 0.09 0.02 0.15 -0.01 0.04 24 1 0.04 -0.05 0.11 -0.05 0.06 -0.12 -0.08 0.12 -0.18 25 1 -0.12 -0.13 -0.08 -0.19 -0.15 -0.12 0.15 -0.02 0.00 26 1 -0.13 0.06 0.02 -0.15 0.19 0.10 0.21 -0.12 -0.04 27 1 0.13 -0.06 0.02 0.15 -0.19 0.10 0.21 -0.12 0.04 28 1 0.12 0.13 -0.08 0.19 0.15 -0.12 0.15 -0.02 0.00 29 1 -0.04 0.05 0.11 0.05 -0.06 -0.12 -0.08 0.12 0.18 30 1 -0.12 0.24 -0.10 0.04 -0.09 0.02 0.15 -0.01 -0.04 22 23 24 A A A Frequencies -- 874.9159 920.3286 934.6917 Red. masses -- 1.5416 2.3761 1.6768 Frc consts -- 0.6953 1.1857 0.8631 IR Inten -- 4.9000 4.3680 4.0571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.05 0.09 0.00 0.01 -0.02 -0.03 0.01 2 6 -0.01 -0.03 0.07 -0.05 -0.07 -0.05 -0.02 -0.05 0.03 3 6 -0.02 0.02 0.03 -0.03 0.07 0.04 0.01 0.00 -0.06 4 6 0.06 0.04 -0.05 0.12 0.01 -0.02 0.04 -0.02 0.02 5 6 0.01 -0.02 -0.02 -0.04 -0.05 -0.08 0.03 0.03 0.08 6 6 -0.02 -0.05 0.03 -0.06 0.08 0.04 -0.04 0.08 -0.04 7 6 0.02 -0.05 -0.05 0.09 0.00 -0.01 -0.02 -0.03 -0.01 8 6 0.01 0.03 0.07 -0.05 -0.07 0.05 -0.02 -0.05 -0.03 9 6 0.02 -0.02 0.03 -0.03 0.07 -0.04 0.01 0.00 0.06 10 6 -0.06 -0.04 -0.05 0.12 0.01 0.02 0.04 -0.02 -0.02 11 6 -0.01 0.02 -0.02 -0.04 -0.05 0.08 0.03 0.03 -0.08 12 6 0.02 0.05 0.03 -0.06 0.08 -0.04 -0.04 0.08 0.04 13 1 0.02 0.28 -0.28 -0.06 -0.02 -0.08 -0.02 0.22 -0.25 14 1 0.02 0.03 0.06 -0.07 0.04 0.18 -0.02 -0.02 0.08 15 1 -0.29 0.05 -0.04 -0.19 0.03 0.00 0.02 -0.17 -0.10 16 1 0.01 -0.05 0.01 -0.10 -0.29 0.13 0.00 0.27 -0.08 17 1 0.08 0.01 -0.15 -0.12 0.04 0.21 -0.13 0.02 0.24 18 1 -0.02 -0.28 -0.28 -0.06 -0.02 0.08 -0.02 0.22 0.25 19 1 -0.02 -0.03 0.06 -0.07 0.04 -0.18 -0.02 -0.02 -0.08 20 1 0.29 -0.05 -0.04 -0.19 0.03 0.00 0.02 -0.17 0.10 21 1 -0.01 0.05 0.01 -0.10 -0.29 -0.13 0.00 0.27 0.08 22 1 -0.08 -0.01 -0.15 -0.12 0.04 -0.21 -0.13 0.02 -0.24 23 1 -0.18 -0.02 -0.05 -0.04 -0.04 -0.01 -0.02 -0.16 -0.13 24 1 0.11 -0.21 0.21 0.17 -0.20 0.26 0.04 0.02 0.06 25 1 -0.11 0.07 0.03 0.07 0.14 0.10 0.04 -0.22 -0.12 26 1 -0.17 0.10 0.04 0.05 -0.01 0.03 0.09 -0.19 -0.10 27 1 0.17 -0.10 0.04 0.05 -0.01 -0.03 0.09 -0.19 0.10 28 1 0.11 -0.07 0.03 0.07 0.14 -0.10 0.04 -0.21 0.12 29 1 -0.11 0.21 0.21 0.17 -0.20 -0.26 0.04 0.02 -0.06 30 1 0.18 0.02 -0.05 -0.04 -0.04 0.01 -0.02 -0.16 0.13 25 26 27 A A A Frequencies -- 934.7376 942.5509 951.3161 Red. masses -- 2.2196 1.7993 2.3284 Frc consts -- 1.1426 0.9418 1.2415 IR Inten -- 1.3507 22.0362 10.1632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.01 0.00 0.05 0.02 0.00 2 6 0.06 0.09 0.03 0.04 -0.01 0.10 0.03 -0.04 0.07 3 6 -0.01 -0.01 0.05 -0.01 0.05 -0.04 -0.02 0.12 0.02 4 6 -0.12 0.01 -0.02 -0.09 0.00 0.02 -0.12 0.01 0.00 5 6 -0.01 -0.02 -0.04 0.00 -0.02 0.05 -0.04 -0.10 -0.04 6 6 0.07 -0.13 0.01 0.04 -0.02 -0.08 0.06 -0.02 -0.04 7 6 0.01 -0.04 -0.02 0.02 -0.01 0.00 0.05 0.02 0.00 8 6 -0.06 -0.09 0.03 -0.04 0.01 0.10 0.03 -0.04 -0.07 9 6 0.01 0.01 0.05 0.01 -0.05 -0.04 -0.02 0.12 -0.02 10 6 0.12 -0.01 -0.02 0.09 0.00 0.02 -0.12 0.01 0.00 11 6 0.01 0.02 -0.04 0.00 0.02 0.05 -0.04 -0.10 0.04 12 6 -0.07 0.13 0.01 -0.04 0.02 -0.08 0.06 -0.02 0.04 13 1 0.07 -0.12 0.22 0.06 0.30 -0.25 0.09 0.22 -0.24 14 1 0.02 0.01 -0.09 -0.03 0.02 0.16 -0.02 0.08 0.34 15 1 0.05 0.13 0.08 0.11 -0.17 -0.10 0.09 -0.12 -0.07 16 1 0.04 -0.13 0.01 -0.02 0.18 -0.07 -0.03 -0.16 0.02 17 1 0.20 -0.04 -0.34 0.05 -0.02 -0.01 0.12 0.02 -0.02 18 1 -0.07 0.12 0.22 -0.06 -0.30 -0.25 0.09 0.22 0.24 19 1 -0.02 -0.01 -0.09 0.03 -0.02 0.16 -0.02 0.08 -0.34 20 1 -0.05 -0.13 0.08 -0.11 0.17 -0.10 0.09 -0.12 0.07 21 1 -0.04 0.13 0.01 0.02 -0.18 -0.07 -0.03 -0.16 -0.02 22 1 -0.20 0.04 -0.35 -0.05 0.02 -0.01 0.12 0.02 0.02 23 1 0.01 0.13 0.10 -0.01 -0.16 -0.12 0.03 -0.15 -0.08 24 1 -0.14 0.07 -0.20 -0.12 0.19 -0.12 -0.14 0.22 -0.10 25 1 -0.07 0.12 0.06 0.04 -0.21 -0.11 0.09 -0.07 -0.02 26 1 -0.12 0.16 0.06 0.05 -0.13 -0.10 0.08 -0.03 -0.03 27 1 0.12 -0.16 0.06 -0.05 0.13 -0.10 0.08 -0.03 0.03 28 1 0.07 -0.12 0.06 -0.04 0.21 -0.11 0.09 -0.07 0.02 29 1 0.14 -0.07 -0.20 0.12 -0.19 -0.12 -0.14 0.22 0.10 30 1 -0.01 -0.13 0.10 0.01 0.16 -0.12 0.03 -0.15 0.08 28 29 30 A A A Frequencies -- 975.9758 1013.5732 1031.7948 Red. masses -- 2.1597 1.8773 1.8777 Frc consts -- 1.2121 1.1363 1.1778 IR Inten -- 3.1595 14.7648 10.2986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 -0.07 -0.05 -0.05 0.02 0.06 0.01 2 6 0.00 0.08 0.03 0.04 -0.02 -0.02 -0.08 -0.02 -0.02 3 6 -0.02 -0.10 -0.05 0.01 0.04 0.07 0.04 -0.05 -0.05 4 6 0.07 0.00 0.02 -0.05 -0.02 -0.06 0.01 0.07 0.05 5 6 0.01 0.09 0.07 0.07 -0.01 0.01 -0.06 -0.06 -0.02 6 6 -0.02 -0.08 -0.07 -0.05 0.07 0.05 0.08 -0.02 0.00 7 6 0.02 -0.02 0.03 -0.07 -0.05 0.05 -0.02 -0.06 0.01 8 6 0.00 -0.08 0.03 0.04 -0.02 0.02 0.08 0.02 -0.02 9 6 0.02 0.10 -0.05 0.01 0.04 -0.07 -0.04 0.05 -0.05 10 6 -0.07 0.00 0.02 -0.05 -0.02 0.06 -0.01 -0.07 0.05 11 6 -0.01 -0.09 0.07 0.07 -0.01 -0.01 0.06 0.06 -0.02 12 6 0.02 0.08 -0.07 -0.05 0.07 -0.05 -0.08 0.02 0.00 13 1 -0.16 0.05 0.18 0.29 -0.11 -0.12 -0.25 0.07 0.03 14 1 -0.10 -0.10 -0.30 0.09 0.05 0.08 0.17 0.01 -0.01 15 1 -0.06 0.01 0.01 -0.01 0.06 0.01 -0.01 -0.04 -0.02 16 1 -0.20 0.36 -0.01 0.41 -0.14 -0.13 -0.22 -0.03 0.09 17 1 -0.10 -0.10 -0.14 0.02 0.08 0.14 0.24 0.08 -0.02 18 1 0.16 -0.05 0.18 0.29 -0.11 0.12 0.25 -0.07 0.03 19 1 0.10 0.10 -0.30 0.09 0.05 -0.08 -0.17 -0.01 -0.01 20 1 0.06 -0.01 0.01 -0.01 0.06 -0.01 0.01 0.04 -0.02 21 1 0.20 -0.36 -0.01 0.41 -0.14 0.13 0.22 0.03 0.09 22 1 0.10 0.10 -0.14 0.02 0.08 -0.14 -0.24 -0.08 -0.02 23 1 -0.11 0.05 -0.02 0.04 0.04 0.06 -0.02 -0.01 -0.03 24 1 0.07 -0.10 0.07 -0.04 -0.18 -0.19 0.01 0.37 0.29 25 1 -0.07 -0.06 -0.05 -0.11 0.02 0.00 0.08 -0.01 0.02 26 1 -0.10 -0.09 -0.08 -0.08 -0.04 0.00 0.07 0.07 0.03 27 1 0.10 0.09 -0.08 -0.08 -0.04 0.00 -0.07 -0.07 0.03 28 1 0.07 0.06 -0.05 -0.11 0.02 0.00 -0.08 0.01 0.02 29 1 -0.07 0.10 0.07 -0.04 -0.18 0.19 -0.01 -0.37 0.29 30 1 0.11 -0.05 -0.02 0.04 0.04 -0.06 0.02 0.01 -0.03 31 32 33 A A A Frequencies -- 1043.1811 1064.4804 1071.6295 Red. masses -- 2.0860 1.8545 1.9887 Frc consts -- 1.3375 1.2381 1.3456 IR Inten -- 13.9302 0.0030 1.7514 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.00 0.02 0.04 -0.05 0.04 -0.03 0.06 2 6 0.10 0.04 0.06 -0.01 -0.05 0.04 0.02 0.07 -0.04 3 6 -0.09 0.04 0.03 0.00 0.04 -0.08 -0.03 -0.04 0.07 4 6 0.01 -0.05 -0.04 0.02 -0.06 0.07 -0.01 0.07 -0.06 5 6 0.00 0.05 0.02 0.00 0.07 -0.06 -0.02 -0.08 0.05 6 6 -0.05 -0.05 -0.05 -0.01 -0.04 0.07 0.03 0.02 -0.08 7 6 0.10 0.01 0.00 -0.02 -0.04 -0.05 0.04 -0.03 -0.06 8 6 0.10 0.04 -0.06 0.01 0.05 0.04 0.02 0.07 0.04 9 6 -0.09 0.04 -0.03 0.00 -0.04 -0.08 -0.03 -0.04 -0.07 10 6 0.01 -0.05 0.04 -0.02 0.06 0.07 -0.01 0.07 0.06 11 6 0.00 0.05 -0.02 0.00 -0.07 -0.06 -0.02 -0.08 -0.05 12 6 -0.05 -0.05 0.05 0.01 0.04 0.07 0.03 0.02 0.08 13 1 0.06 0.07 0.03 -0.06 0.08 -0.06 -0.03 -0.05 0.12 14 1 -0.29 -0.04 -0.02 -0.27 -0.07 0.00 0.25 0.07 0.01 15 1 -0.04 0.04 0.03 0.18 -0.02 0.07 -0.20 -0.02 -0.10 16 1 -0.08 0.12 -0.01 -0.16 -0.01 0.10 0.01 0.06 -0.05 17 1 -0.21 -0.13 -0.09 -0.18 -0.12 -0.17 0.16 0.09 0.14 18 1 0.06 0.07 -0.03 0.06 -0.08 -0.06 -0.03 -0.05 -0.12 19 1 -0.29 -0.04 0.02 0.27 0.07 0.00 0.25 0.07 -0.01 20 1 -0.04 0.04 -0.03 -0.18 0.02 0.07 -0.20 -0.02 0.10 21 1 -0.08 0.12 0.01 0.16 0.01 0.10 0.01 0.06 0.05 22 1 -0.21 -0.13 0.09 0.18 0.12 -0.17 0.16 0.09 -0.14 23 1 -0.08 0.01 0.00 0.23 -0.09 -0.02 -0.33 0.08 -0.02 24 1 0.01 -0.38 -0.23 -0.01 0.01 -0.09 0.02 0.02 0.14 25 1 -0.09 0.00 -0.02 0.19 0.12 0.05 -0.13 -0.15 -0.06 26 1 -0.16 -0.12 -0.08 0.11 0.24 0.16 -0.07 -0.23 -0.15 27 1 -0.16 -0.12 0.08 -0.11 -0.24 0.16 -0.07 -0.23 0.15 28 1 -0.09 0.00 0.02 -0.19 -0.12 0.05 -0.13 -0.15 0.06 29 1 0.01 -0.38 0.23 0.01 -0.01 -0.09 0.02 0.02 -0.14 30 1 -0.08 0.01 0.00 -0.23 0.09 -0.02 -0.33 0.08 0.02 34 35 36 A A A Frequencies -- 1108.8658 1112.9186 1125.9415 Red. masses -- 1.1234 1.1500 1.1770 Frc consts -- 0.8139 0.8393 0.8792 IR Inten -- 1.8500 7.4882 4.1719 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.01 -0.02 0.03 -0.01 0.00 0.01 2 6 -0.02 -0.03 0.02 -0.02 -0.02 0.02 0.00 0.00 -0.01 3 6 0.02 0.01 -0.04 0.01 0.00 -0.04 0.01 0.00 -0.04 4 6 0.00 0.01 0.02 0.00 0.02 0.02 -0.02 0.02 0.03 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 -0.02 -0.02 6 6 0.01 0.01 -0.02 0.01 0.01 -0.03 -0.04 -0.01 0.03 7 6 0.00 0.01 0.02 0.01 -0.02 -0.03 -0.01 0.00 -0.01 8 6 0.02 0.03 0.02 -0.02 -0.02 -0.02 0.00 0.00 0.01 9 6 -0.02 -0.01 -0.04 0.01 0.00 0.04 0.01 0.00 0.04 10 6 0.00 -0.01 0.02 0.00 0.02 -0.02 -0.02 0.02 -0.03 11 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 -0.02 0.02 12 6 -0.01 -0.01 -0.02 0.01 0.01 0.03 -0.04 -0.01 -0.03 13 1 -0.09 0.09 -0.05 -0.13 0.10 -0.02 -0.06 0.02 0.02 14 1 -0.21 -0.06 -0.09 -0.19 -0.06 -0.08 0.28 0.09 0.13 15 1 0.03 0.19 0.14 0.01 0.21 0.14 0.05 0.19 0.15 16 1 0.11 -0.07 -0.03 0.06 -0.05 -0.01 -0.24 0.09 0.08 17 1 0.22 0.12 0.08 0.27 0.14 0.11 0.13 0.08 0.06 18 1 0.09 -0.09 -0.05 -0.13 0.10 0.02 -0.06 0.02 -0.02 19 1 0.21 0.06 -0.09 -0.19 -0.06 0.08 0.29 0.09 -0.13 20 1 -0.03 -0.19 0.14 0.01 0.20 -0.14 0.05 0.19 -0.15 21 1 -0.11 0.07 -0.03 0.06 -0.05 0.01 -0.24 0.09 -0.08 22 1 -0.22 -0.12 0.08 0.27 0.14 -0.11 0.13 0.08 -0.06 23 1 0.33 0.05 0.11 0.28 0.05 0.10 -0.09 -0.08 -0.11 24 1 0.00 -0.05 -0.04 0.00 -0.04 -0.03 -0.02 -0.25 -0.23 25 1 -0.20 0.10 0.05 -0.17 0.08 0.04 0.24 -0.09 -0.04 26 1 -0.24 -0.16 -0.11 -0.26 -0.18 -0.12 -0.11 -0.01 0.01 27 1 0.24 0.16 -0.11 -0.26 -0.18 0.12 -0.11 -0.01 -0.01 28 1 0.20 -0.10 0.05 -0.17 0.08 -0.04 0.24 -0.09 0.04 29 1 0.00 0.05 -0.04 0.00 -0.04 0.03 -0.02 -0.25 0.23 30 1 -0.33 -0.05 0.11 0.28 0.05 -0.10 -0.09 -0.08 0.11 37 38 39 A A A Frequencies -- 1126.1073 1161.9292 1162.4874 Red. masses -- 1.1486 1.1642 1.1539 Frc consts -- 0.8582 0.9260 0.9187 IR Inten -- 0.6062 0.8340 0.6188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.02 0.02 2 6 -0.01 0.00 0.01 0.02 -0.01 0.00 -0.02 0.01 0.00 3 6 0.00 0.00 0.04 -0.02 -0.01 0.03 0.02 0.01 -0.03 4 6 0.01 -0.02 -0.03 0.00 0.01 -0.04 0.00 -0.01 0.04 5 6 -0.03 0.02 0.02 -0.02 0.01 0.00 0.01 -0.01 0.01 6 6 0.04 0.01 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.04 7 6 0.01 0.00 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.02 8 6 0.01 0.00 0.01 -0.02 0.01 0.00 -0.02 0.01 0.00 9 6 0.00 0.00 0.04 0.02 0.01 0.03 0.02 0.01 0.03 10 6 -0.01 0.02 -0.03 0.00 -0.01 -0.04 0.00 -0.01 -0.04 11 6 0.03 -0.02 0.02 0.02 -0.01 0.00 0.01 -0.01 -0.01 12 6 -0.03 -0.01 -0.02 -0.03 -0.02 0.03 -0.02 -0.01 0.04 13 1 0.08 -0.03 -0.03 0.26 -0.11 -0.09 -0.27 0.11 0.10 14 1 -0.26 -0.08 -0.13 -0.24 -0.08 -0.14 0.23 0.07 0.14 15 1 -0.04 -0.22 -0.16 -0.08 -0.07 -0.09 0.07 0.09 0.11 16 1 0.24 -0.09 -0.07 -0.32 0.17 0.08 0.30 -0.16 -0.07 17 1 -0.14 -0.08 -0.07 0.26 0.14 0.09 -0.26 -0.14 -0.09 18 1 -0.08 0.03 -0.03 -0.26 0.11 -0.09 -0.27 0.11 -0.10 19 1 0.26 0.08 -0.13 0.24 0.08 -0.14 0.23 0.07 -0.14 20 1 0.04 0.21 -0.16 0.08 0.07 -0.09 0.07 0.09 -0.11 21 1 -0.24 0.09 -0.07 0.32 -0.17 0.08 0.30 -0.16 0.07 22 1 0.14 0.08 -0.07 -0.26 -0.14 0.09 -0.26 -0.14 0.09 23 1 0.07 0.07 0.09 0.06 0.06 0.08 -0.04 -0.06 -0.07 24 1 0.01 0.28 0.24 0.00 0.01 0.01 0.00 -0.05 -0.03 25 1 -0.20 0.09 0.04 0.20 -0.08 -0.04 -0.22 0.07 0.04 26 1 0.13 0.03 0.00 -0.05 0.03 0.02 0.07 -0.03 -0.03 27 1 -0.13 -0.03 0.00 0.05 -0.03 0.02 0.07 -0.03 0.03 28 1 0.20 -0.09 0.04 -0.20 0.08 -0.04 -0.22 0.07 -0.04 29 1 -0.01 -0.28 0.24 0.00 -0.01 0.01 0.00 -0.05 0.03 30 1 -0.07 -0.07 0.09 -0.06 -0.06 0.08 -0.04 -0.06 0.07 40 41 42 A A A Frequencies -- 1177.1114 1178.2061 1192.3795 Red. masses -- 1.3252 1.3760 1.5165 Frc consts -- 1.0819 1.1254 1.2703 IR Inten -- 1.3448 1.6558 0.0057 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.02 0.03 -0.01 0.00 0.01 0.01 2 6 0.01 0.02 -0.01 0.00 -0.02 0.00 -0.03 0.00 0.01 3 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.02 -0.01 0.04 4 6 0.01 -0.04 0.05 0.00 0.04 -0.04 -0.03 0.05 -0.05 5 6 0.03 0.06 -0.06 -0.04 -0.06 0.06 0.08 -0.02 -0.02 6 6 -0.02 -0.01 0.02 0.04 0.01 -0.03 -0.08 -0.03 0.02 7 6 0.01 -0.02 -0.01 -0.02 -0.03 -0.01 0.00 -0.01 0.01 8 6 0.01 0.02 0.01 0.00 0.02 0.00 0.03 0.00 0.01 9 6 -0.01 0.00 0.01 0.00 0.00 0.01 -0.02 0.01 0.04 10 6 0.01 -0.04 -0.05 0.00 -0.04 -0.04 0.03 -0.05 -0.05 11 6 0.03 0.06 0.06 0.04 0.06 0.06 -0.08 0.02 -0.02 12 6 -0.02 -0.01 -0.02 -0.04 -0.01 -0.03 0.08 0.03 0.02 13 1 0.01 0.00 0.01 -0.06 0.03 0.00 -0.21 0.08 0.07 14 1 0.01 0.00 0.04 -0.01 0.00 -0.02 0.05 0.01 -0.02 15 1 0.10 -0.19 -0.07 -0.10 0.18 0.07 -0.05 -0.13 -0.16 16 1 0.13 -0.10 -0.01 -0.12 0.08 0.01 0.04 0.02 -0.03 17 1 0.11 0.05 0.00 -0.16 -0.08 -0.01 -0.12 -0.06 -0.05 18 1 0.01 0.00 -0.01 0.06 -0.03 0.00 0.21 -0.08 0.07 19 1 0.01 0.00 -0.04 0.01 0.00 -0.02 -0.05 -0.01 -0.02 20 1 0.10 -0.19 0.07 0.10 -0.18 0.07 0.05 0.13 -0.16 21 1 0.13 -0.10 0.01 0.12 -0.08 0.01 -0.04 -0.02 -0.03 22 1 0.11 0.05 0.00 0.16 0.08 -0.01 0.12 0.06 -0.05 23 1 -0.28 -0.09 -0.15 0.24 0.09 0.14 0.34 0.14 0.22 24 1 -0.01 0.24 0.11 0.02 -0.25 -0.11 -0.01 0.11 0.06 25 1 0.08 0.13 0.03 -0.13 -0.11 -0.02 0.31 -0.17 -0.09 26 1 -0.40 -0.16 -0.08 0.40 0.16 0.08 -0.11 -0.06 -0.01 27 1 -0.40 -0.16 0.08 -0.40 -0.16 0.08 0.11 0.06 -0.01 28 1 0.08 0.13 -0.03 0.13 0.11 -0.02 -0.31 0.17 -0.09 29 1 -0.01 0.24 -0.11 -0.02 0.25 -0.11 0.01 -0.11 0.06 30 1 -0.28 -0.09 0.15 -0.24 -0.09 0.14 -0.34 -0.14 0.22 43 44 45 A A A Frequencies -- 1193.8252 1212.7243 1215.8398 Red. masses -- 1.4132 1.4723 1.4187 Frc consts -- 1.1867 1.2758 1.2356 IR Inten -- 0.7917 0.9317 0.1345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.03 -0.03 -0.02 0.01 -0.01 -0.03 2 6 0.02 0.01 -0.01 0.02 0.01 0.01 0.04 0.01 0.01 3 6 -0.02 0.00 -0.04 -0.02 -0.02 -0.05 -0.03 -0.02 -0.04 4 6 0.03 -0.03 0.05 -0.01 0.08 0.03 -0.01 0.08 0.03 5 6 -0.07 0.01 0.02 0.04 -0.06 0.01 0.04 -0.06 0.00 6 6 0.07 0.03 -0.01 -0.04 0.01 0.02 -0.03 0.00 0.02 7 6 -0.02 -0.02 0.01 0.03 0.03 -0.02 0.01 -0.01 0.03 8 6 0.02 0.01 0.01 -0.02 -0.01 0.01 0.04 0.01 -0.01 9 6 -0.02 0.00 0.04 0.02 0.02 -0.05 -0.03 -0.02 0.04 10 6 0.03 -0.03 -0.05 0.01 -0.08 0.03 -0.01 0.08 -0.03 11 6 -0.07 0.01 -0.02 -0.04 0.06 0.01 0.04 -0.06 0.00 12 6 0.07 0.03 0.01 0.04 -0.01 0.02 -0.03 0.00 -0.02 13 1 0.24 -0.09 -0.08 0.12 -0.04 -0.03 0.06 -0.01 -0.01 14 1 -0.06 -0.02 0.00 -0.27 -0.09 -0.13 -0.29 -0.09 -0.12 15 1 0.05 0.16 0.17 -0.03 0.33 0.21 -0.04 0.30 0.19 16 1 -0.03 -0.01 0.02 0.19 -0.09 -0.05 0.18 -0.10 -0.05 17 1 0.14 0.07 0.06 -0.08 -0.03 -0.02 -0.13 -0.06 -0.04 18 1 0.24 -0.09 0.08 -0.12 0.04 -0.03 0.06 -0.01 0.01 19 1 -0.06 -0.02 0.00 0.27 0.09 -0.13 -0.29 -0.09 0.12 20 1 0.05 0.16 -0.17 0.03 -0.33 0.21 -0.04 0.30 -0.19 21 1 -0.03 -0.01 -0.02 -0.19 0.09 -0.05 0.18 -0.10 0.05 22 1 0.14 0.07 -0.06 0.08 0.03 -0.02 -0.13 -0.06 0.04 23 1 -0.31 -0.14 -0.21 -0.17 -0.01 -0.09 -0.19 0.01 -0.08 24 1 0.01 -0.09 -0.05 0.00 0.18 0.12 0.00 0.18 0.13 25 1 -0.29 0.14 0.09 0.19 -0.15 -0.04 0.23 -0.17 -0.06 26 1 0.17 0.09 0.03 0.12 0.01 0.03 0.05 -0.01 0.02 27 1 0.17 0.09 -0.03 -0.12 -0.01 0.03 0.05 -0.01 -0.02 28 1 -0.29 0.14 -0.09 -0.19 0.15 -0.04 0.23 -0.17 0.06 29 1 0.01 -0.09 0.05 0.00 -0.18 0.12 0.00 0.18 -0.13 30 1 -0.31 -0.14 0.21 0.17 0.01 -0.09 -0.19 0.01 0.08 46 47 48 A A A Frequencies -- 1255.5029 1258.2594 1261.6486 Red. masses -- 1.6321 1.8367 1.3453 Frc consts -- 1.5158 1.7133 1.2617 IR Inten -- 1.3278 2.9986 28.9318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.02 0.00 0.02 0.04 0.05 -0.02 -0.01 2 6 0.00 0.01 0.01 -0.07 0.00 0.00 0.07 -0.01 -0.01 3 6 -0.03 -0.03 -0.03 0.06 0.04 0.03 -0.03 -0.02 -0.03 4 6 -0.01 0.05 0.05 0.00 -0.07 -0.07 0.01 0.04 0.03 5 6 0.08 -0.02 -0.02 -0.08 0.04 0.03 0.02 -0.02 -0.02 6 6 -0.09 -0.01 0.00 0.08 0.01 0.00 0.01 -0.01 -0.03 7 6 0.07 0.02 -0.02 0.00 0.02 -0.04 -0.05 0.02 -0.01 8 6 0.00 -0.01 0.01 -0.07 0.00 0.00 -0.07 0.01 -0.01 9 6 0.03 0.03 -0.03 0.06 0.04 -0.03 0.03 0.02 -0.03 10 6 0.01 -0.05 0.05 0.00 -0.07 0.07 -0.01 -0.04 0.03 11 6 -0.08 0.02 -0.02 -0.08 0.04 -0.03 -0.02 0.02 -0.02 12 6 0.09 0.01 0.00 0.08 0.01 0.00 -0.01 0.01 -0.03 13 1 0.07 -0.02 -0.02 0.10 -0.06 -0.05 -0.18 0.08 0.08 14 1 0.09 0.02 -0.05 0.07 0.03 -0.10 -0.19 -0.07 0.25 15 1 0.06 -0.23 -0.14 -0.02 0.30 0.19 -0.06 -0.13 -0.10 16 1 -0.04 0.07 0.00 0.05 -0.04 0.00 0.00 0.00 -0.01 17 1 0.26 0.16 0.00 -0.19 -0.12 -0.06 -0.04 -0.02 0.31 18 1 -0.07 0.02 -0.02 0.10 -0.06 0.05 0.18 -0.08 0.08 19 1 -0.09 -0.02 -0.05 0.07 0.03 0.10 0.19 0.07 0.25 20 1 -0.06 0.23 -0.14 -0.02 0.30 -0.19 0.06 0.13 -0.10 21 1 0.04 -0.07 0.00 0.05 -0.04 0.00 0.00 0.00 -0.01 22 1 -0.26 -0.16 0.00 -0.19 -0.12 0.06 0.04 0.02 0.31 23 1 0.11 -0.03 0.03 0.02 -0.15 -0.07 -0.14 0.28 0.08 24 1 -0.01 -0.05 -0.04 0.01 0.05 0.06 -0.01 0.00 -0.07 25 1 -0.27 0.20 0.10 0.26 -0.20 -0.11 -0.05 0.06 0.03 26 1 0.36 0.08 0.07 -0.27 -0.11 -0.07 -0.14 0.25 0.05 27 1 -0.36 -0.08 0.07 -0.27 -0.11 0.07 0.14 -0.25 0.05 28 1 0.27 -0.20 0.10 0.26 -0.20 0.11 0.05 -0.06 0.03 29 1 0.01 0.05 -0.04 0.01 0.05 -0.06 0.01 0.00 -0.07 30 1 -0.11 0.03 0.03 0.02 -0.15 0.07 0.14 -0.28 0.08 49 50 51 A A A Frequencies -- 1266.0086 1266.1610 1270.6149 Red. masses -- 1.1750 1.1053 1.1552 Frc consts -- 1.1095 1.0440 1.0989 IR Inten -- 3.9186 60.4313 16.0384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.01 0.01 0.02 -0.01 0.01 0.01 -0.05 0.02 0.04 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 5 6 0.02 0.01 0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 6 6 0.00 -0.04 -0.05 -0.02 0.03 0.05 -0.01 -0.01 -0.02 7 6 0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 9 6 -0.01 -0.01 0.02 -0.01 0.01 -0.01 -0.05 0.02 -0.04 10 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.02 11 6 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.02 0.00 0.01 12 6 0.00 0.04 -0.05 -0.02 0.03 -0.05 -0.01 -0.01 0.02 13 1 0.09 -0.04 -0.04 0.01 0.00 -0.01 -0.01 0.01 0.00 14 1 0.12 0.05 -0.21 0.06 0.03 -0.13 0.16 0.09 -0.43 15 1 -0.02 0.06 0.04 0.06 -0.01 0.00 -0.03 -0.02 -0.01 16 1 0.04 -0.01 0.00 -0.03 -0.01 0.02 0.01 -0.07 0.04 17 1 -0.06 -0.04 0.41 0.11 0.07 -0.45 -0.01 0.00 0.15 18 1 -0.09 0.04 -0.04 0.01 0.00 0.01 -0.01 0.01 0.00 19 1 -0.12 -0.05 -0.21 0.05 0.03 0.13 0.16 0.09 0.43 20 1 0.02 -0.06 0.04 0.06 -0.01 0.00 -0.03 -0.02 0.01 21 1 -0.04 0.01 0.00 -0.03 -0.01 -0.02 0.01 -0.07 -0.04 22 1 0.06 0.04 0.41 0.11 0.07 0.45 -0.01 0.00 -0.15 23 1 0.10 -0.22 -0.06 0.06 -0.13 -0.03 0.18 -0.41 -0.10 24 1 -0.01 0.07 0.00 0.02 -0.05 0.05 0.00 0.04 0.00 25 1 0.00 -0.03 -0.02 -0.02 0.00 0.00 -0.07 -0.02 -0.03 26 1 -0.15 0.38 0.09 0.23 -0.40 -0.09 -0.02 0.14 0.04 27 1 0.15 -0.38 0.09 0.23 -0.40 0.09 -0.02 0.14 -0.04 28 1 0.00 0.03 -0.02 -0.02 0.01 0.00 -0.07 -0.02 0.03 29 1 0.01 -0.07 0.00 0.02 -0.05 -0.05 0.00 0.04 0.00 30 1 -0.10 0.22 -0.06 0.06 -0.13 0.03 0.18 -0.41 0.10 52 53 54 A A A Frequencies -- 1275.6065 1288.6464 1288.9991 Red. masses -- 1.7479 1.0951 1.1181 Frc consts -- 1.6757 1.0715 1.0946 IR Inten -- 20.7782 40.5964 1.9391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 2 6 -0.10 0.01 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 3 6 0.10 -0.02 -0.04 0.00 0.00 0.01 0.02 0.00 -0.01 4 6 -0.02 -0.05 -0.04 -0.03 0.01 -0.02 0.03 -0.02 0.02 5 6 0.01 0.01 0.02 -0.02 -0.04 0.00 0.03 0.04 0.00 6 6 -0.02 -0.02 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 7 6 0.07 -0.03 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 8 6 0.10 -0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.00 9 6 -0.10 0.02 -0.04 0.00 0.00 -0.01 -0.02 0.00 -0.01 10 6 0.02 0.05 -0.04 -0.03 0.01 0.02 -0.03 0.02 0.02 11 6 -0.01 -0.01 0.02 -0.02 -0.04 0.00 -0.03 -0.04 0.00 12 6 0.02 0.02 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 13 1 0.23 -0.10 -0.09 0.00 0.00 0.00 0.05 -0.02 -0.02 14 1 -0.07 -0.07 0.40 0.01 0.01 -0.06 -0.01 -0.01 0.07 15 1 0.11 0.10 0.08 0.34 0.00 0.01 -0.30 0.02 0.00 16 1 0.01 0.13 -0.07 0.07 0.26 -0.23 -0.09 -0.26 0.25 17 1 0.02 0.01 0.06 -0.02 -0.01 0.05 0.03 0.01 -0.03 18 1 -0.23 0.10 -0.09 0.00 0.00 0.00 -0.05 0.02 -0.02 19 1 0.07 0.07 0.40 0.01 0.01 0.06 0.01 0.01 0.07 20 1 -0.11 -0.10 0.08 0.34 0.00 -0.01 0.30 -0.02 0.00 21 1 -0.01 -0.13 -0.07 0.07 0.26 0.23 0.09 0.26 0.25 22 1 -0.02 -0.01 0.06 -0.02 -0.01 -0.05 -0.03 -0.01 -0.03 23 1 -0.13 0.36 0.08 0.01 -0.05 -0.02 -0.02 0.07 0.02 24 1 0.00 -0.01 0.06 0.06 -0.19 0.28 -0.05 0.20 -0.24 25 1 0.04 0.05 0.05 0.17 0.23 0.21 -0.20 -0.24 -0.22 26 1 0.03 0.09 0.03 -0.03 0.04 0.01 0.04 -0.01 0.00 27 1 -0.03 -0.09 0.03 -0.03 0.04 -0.01 -0.04 0.01 0.00 28 1 -0.04 -0.05 0.05 0.17 0.23 -0.21 0.20 0.24 -0.22 29 1 0.00 0.01 0.06 0.06 -0.19 -0.28 0.05 -0.20 -0.24 30 1 0.13 -0.36 0.08 0.01 -0.05 0.02 0.02 -0.07 0.02 55 56 57 A A A Frequencies -- 1293.0349 1294.1266 1305.5465 Red. masses -- 1.2316 1.1471 1.4983 Frc consts -- 1.2133 1.1319 1.5047 IR Inten -- 10.3459 8.5944 0.0755 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.02 0.00 0.00 0.01 0.03 0.03 2 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 0.01 0.02 3 6 0.03 0.00 0.01 0.01 0.01 0.01 -0.04 -0.05 -0.05 4 6 -0.05 0.00 -0.04 -0.05 0.01 -0.03 0.00 0.07 0.05 5 6 0.05 0.03 0.00 0.04 0.03 0.00 0.02 -0.03 -0.03 6 6 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.05 0.02 0.01 7 6 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.03 0.03 8 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 0.02 9 6 0.03 0.00 -0.01 -0.01 -0.01 0.01 0.04 0.05 -0.05 10 6 -0.05 0.00 0.04 0.05 -0.01 -0.03 0.00 -0.07 0.05 11 6 0.05 0.03 0.00 -0.04 -0.03 0.00 -0.02 0.03 -0.03 12 6 -0.03 -0.01 0.01 0.01 0.00 0.00 -0.05 -0.02 0.01 13 1 0.03 -0.02 -0.01 -0.04 0.02 0.02 0.39 -0.14 -0.13 14 1 -0.07 -0.03 0.01 -0.07 -0.02 -0.02 0.11 0.02 0.02 15 1 0.36 0.04 0.04 0.39 0.01 0.02 0.06 -0.13 -0.09 16 1 -0.15 -0.17 0.23 -0.13 -0.17 0.21 -0.06 -0.07 0.06 17 1 0.04 0.02 0.05 0.02 0.01 0.03 -0.30 -0.16 -0.05 18 1 0.03 -0.02 0.01 0.04 -0.02 0.02 -0.39 0.14 -0.13 19 1 -0.07 -0.03 -0.01 0.07 0.02 -0.02 -0.11 -0.02 0.02 20 1 0.36 0.04 -0.04 -0.39 -0.01 0.02 -0.06 0.13 -0.09 21 1 -0.15 -0.17 -0.23 0.13 0.17 0.21 0.06 0.07 0.06 22 1 0.04 0.02 -0.05 -0.02 -0.01 0.03 0.30 0.16 -0.05 23 1 -0.07 0.03 -0.02 -0.06 0.01 -0.02 0.13 0.05 0.07 24 1 0.04 -0.10 0.31 0.05 -0.16 0.33 0.02 -0.13 -0.01 25 1 -0.23 -0.19 -0.19 -0.19 -0.18 -0.18 -0.08 0.01 -0.01 26 1 0.04 0.06 0.02 0.01 0.04 0.01 -0.24 -0.09 -0.07 27 1 0.04 0.06 -0.02 -0.01 -0.04 0.01 0.24 0.09 -0.07 28 1 -0.23 -0.19 0.19 0.19 0.18 -0.18 0.08 -0.01 -0.01 29 1 0.04 -0.10 -0.31 -0.05 0.16 0.33 -0.02 0.13 -0.01 30 1 -0.07 0.03 0.02 0.06 -0.01 -0.02 -0.13 -0.05 0.07 58 59 60 A A A Frequencies -- 1306.2708 1309.8066 1318.6630 Red. masses -- 1.4887 1.8399 1.6996 Frc consts -- 1.4966 1.8597 1.7412 IR Inten -- 4.6739 16.2571 0.1178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 0.04 0.04 0.05 0.08 0.03 0.02 2 6 -0.03 0.02 0.02 -0.07 0.00 -0.01 -0.01 -0.02 -0.02 3 6 -0.04 -0.05 -0.05 0.06 0.02 0.02 0.04 0.03 0.04 4 6 0.00 0.07 0.05 -0.02 -0.05 -0.02 -0.04 -0.03 -0.02 5 6 0.02 -0.03 -0.03 0.10 -0.05 -0.01 0.11 -0.07 -0.02 6 6 0.05 0.02 0.01 -0.07 -0.02 -0.02 -0.02 0.02 0.00 7 6 0.00 0.02 -0.03 0.04 0.04 -0.05 -0.08 -0.03 0.02 8 6 -0.03 0.02 -0.02 -0.07 0.00 0.01 0.01 0.02 -0.02 9 6 -0.04 -0.05 0.05 0.06 0.02 -0.02 -0.04 -0.03 0.04 10 6 0.00 0.07 -0.05 -0.02 -0.05 0.02 0.04 0.03 -0.02 11 6 0.02 -0.03 0.03 0.10 -0.05 0.01 -0.11 0.07 -0.02 12 6 0.05 0.02 -0.01 -0.07 -0.02 0.02 0.02 -0.02 0.00 13 1 0.40 -0.15 -0.13 0.23 -0.11 -0.08 0.02 -0.02 -0.02 14 1 0.11 0.02 0.03 -0.06 -0.02 -0.05 -0.13 -0.03 -0.10 15 1 0.08 -0.13 -0.09 -0.15 0.13 0.10 -0.08 0.10 0.08 16 1 -0.07 -0.07 0.06 -0.20 0.27 -0.05 -0.32 0.26 0.02 17 1 -0.29 -0.15 -0.06 -0.05 -0.02 -0.02 -0.17 -0.07 -0.03 18 1 0.40 -0.15 0.13 0.23 -0.11 0.08 -0.02 0.02 -0.02 19 1 0.11 0.02 -0.03 -0.06 -0.02 0.05 0.13 0.03 -0.10 20 1 0.08 -0.13 0.09 -0.15 0.13 -0.10 0.08 -0.10 0.08 21 1 -0.07 -0.07 -0.06 -0.20 0.27 0.05 0.32 -0.26 0.02 22 1 -0.29 -0.15 0.06 -0.05 -0.02 0.02 0.17 0.07 -0.03 23 1 0.13 0.05 0.07 -0.06 -0.05 -0.05 -0.12 -0.08 -0.08 24 1 0.02 -0.13 0.00 -0.06 0.29 -0.07 -0.05 0.23 -0.01 25 1 -0.10 0.01 -0.02 -0.19 0.22 0.15 -0.25 0.21 0.13 26 1 -0.22 -0.10 -0.07 0.04 -0.04 -0.01 -0.06 -0.07 -0.04 27 1 -0.22 -0.10 0.07 0.04 -0.04 0.01 0.06 0.07 -0.04 28 1 -0.10 0.01 0.02 -0.19 0.22 -0.15 0.25 -0.21 0.13 29 1 0.02 -0.13 0.00 -0.06 0.29 0.07 0.05 -0.23 -0.01 30 1 0.13 0.05 -0.07 -0.06 -0.05 0.05 0.12 0.08 -0.08 61 62 63 A A A Frequencies -- 1339.1693 1339.3045 1347.5831 Red. masses -- 1.6862 1.6955 1.8359 Frc consts -- 1.7817 1.7919 1.9643 IR Inten -- 13.8846 6.7055 48.9678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.02 0.01 -0.06 -0.05 -0.06 2 6 -0.05 -0.01 -0.02 -0.06 -0.01 -0.01 0.05 -0.01 -0.01 3 6 0.13 0.01 0.04 0.13 0.01 0.04 0.01 0.02 0.03 4 6 -0.03 0.07 0.04 -0.02 0.08 0.04 -0.02 -0.01 -0.01 5 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.05 -0.05 -0.02 6 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.09 0.08 0.06 7 6 0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.06 -0.05 0.06 8 6 -0.05 -0.01 0.02 0.06 0.01 -0.01 0.05 -0.01 0.01 9 6 0.13 0.01 -0.04 -0.13 -0.01 0.04 0.01 0.02 -0.03 10 6 -0.03 0.07 -0.04 0.02 -0.08 0.04 -0.02 -0.01 0.01 11 6 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.05 -0.05 0.02 12 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.09 0.08 -0.06 13 1 -0.07 0.00 0.01 -0.05 -0.01 0.00 -0.32 0.13 0.10 14 1 -0.30 -0.10 -0.22 -0.29 -0.10 -0.22 -0.08 -0.01 -0.04 15 1 -0.01 -0.22 -0.15 -0.01 -0.22 -0.16 0.00 0.03 0.02 16 1 0.07 -0.07 -0.01 0.09 -0.08 -0.02 -0.32 0.12 0.10 17 1 -0.02 -0.02 -0.01 0.00 -0.01 -0.01 -0.28 -0.13 -0.01 18 1 -0.07 0.00 -0.01 0.05 0.01 0.00 -0.32 0.13 -0.10 19 1 -0.30 -0.10 0.22 0.29 0.10 -0.21 -0.08 -0.01 0.04 20 1 -0.01 -0.22 0.16 0.01 0.22 -0.16 0.00 0.03 -0.02 21 1 0.07 -0.07 0.01 -0.09 0.08 -0.02 -0.32 0.12 -0.10 22 1 -0.02 -0.02 0.01 0.00 0.01 -0.01 -0.28 -0.13 0.01 23 1 -0.22 -0.09 -0.13 -0.22 -0.09 -0.13 -0.07 -0.03 -0.04 24 1 -0.02 -0.29 -0.26 -0.02 -0.30 -0.27 -0.02 0.07 0.02 25 1 0.04 -0.02 -0.02 0.06 -0.03 -0.02 -0.20 0.09 0.04 26 1 -0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.20 -0.05 -0.04 27 1 -0.03 -0.01 0.01 0.01 0.00 0.00 -0.20 -0.05 0.04 28 1 0.04 -0.02 0.02 -0.06 0.03 -0.02 -0.20 0.09 -0.04 29 1 -0.02 -0.29 0.26 0.02 0.30 -0.27 -0.02 0.07 -0.02 30 1 -0.23 -0.09 0.13 0.22 0.09 -0.13 -0.07 -0.03 0.04 64 65 66 A A A Frequencies -- 1381.1771 1797.1320 1815.6674 Red. masses -- 3.5007 9.8285 10.0106 Frc consts -- 3.9347 18.7025 19.4438 IR Inten -- 5.9935 1.8698 0.1358 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.11 0.10 -0.20 0.29 0.28 0.29 -0.29 -0.25 2 6 0.00 -0.03 -0.02 0.28 -0.26 -0.23 -0.25 0.25 0.22 3 6 -0.05 -0.01 -0.01 -0.04 0.02 0.01 0.03 -0.01 -0.01 4 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.12 -0.10 -0.07 0.00 -0.03 -0.03 0.00 0.03 0.03 7 6 -0.24 -0.11 0.10 -0.20 0.29 -0.28 -0.29 0.29 -0.25 8 6 0.00 0.03 -0.02 0.28 -0.26 0.23 0.25 -0.25 0.22 9 6 0.05 0.01 -0.01 -0.04 0.02 -0.01 -0.03 0.01 -0.01 10 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.12 0.10 -0.07 0.00 -0.03 0.03 0.00 -0.03 0.03 13 1 0.36 -0.14 -0.13 -0.11 -0.11 -0.09 0.12 0.10 0.10 14 1 0.01 0.01 0.00 -0.13 -0.07 0.00 0.11 0.07 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.23 -0.06 -0.11 0.02 0.00 -0.01 -0.02 0.00 0.01 17 1 0.27 0.13 -0.01 -0.11 -0.03 -0.10 0.11 0.03 0.09 18 1 -0.36 0.14 -0.13 -0.11 -0.11 0.09 -0.12 -0.10 0.10 19 1 -0.01 -0.01 0.00 -0.13 -0.07 0.00 -0.11 -0.07 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.23 0.06 -0.11 0.02 0.00 0.01 0.02 0.00 0.01 22 1 -0.27 -0.13 -0.01 -0.11 -0.03 0.10 -0.11 -0.03 0.09 23 1 0.02 0.00 0.01 -0.08 0.02 -0.05 0.08 -0.02 0.05 24 1 0.01 0.01 0.04 0.00 0.01 0.02 0.00 -0.01 -0.02 25 1 0.14 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.19 0.00 0.03 -0.06 -0.08 -0.01 0.06 0.06 0.00 27 1 -0.19 0.00 0.03 -0.06 -0.08 0.01 -0.06 -0.06 0.00 28 1 -0.14 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 -0.01 0.04 0.00 0.01 -0.02 0.00 0.01 -0.02 30 1 -0.02 0.00 0.01 -0.08 0.02 0.05 -0.08 0.02 0.05 67 68 69 A A A Frequencies -- 2663.4278 2663.6340 2665.3630 Red. masses -- 1.0777 1.0778 1.0803 Frc consts -- 4.5044 4.5053 4.5218 IR Inten -- 1.1436 2.3701 43.0821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.02 0.00 -0.03 0.02 0.00 0.03 -0.02 4 6 -0.02 -0.01 0.02 0.02 0.01 -0.02 -0.01 -0.01 0.01 5 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 6 6 0.01 -0.02 0.02 0.00 0.02 -0.01 -0.01 0.03 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.03 0.02 0.00 0.03 0.02 0.00 0.03 0.02 10 6 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 11 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 12 6 0.01 -0.02 -0.02 0.00 -0.02 -0.01 -0.01 0.03 0.02 13 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 14 1 0.09 -0.26 -0.02 -0.10 0.28 0.02 0.09 -0.25 -0.02 15 1 0.01 0.15 -0.22 -0.01 -0.16 0.23 0.00 0.08 -0.11 16 1 0.08 0.09 0.13 -0.08 -0.09 -0.12 -0.07 -0.08 -0.12 17 1 -0.10 0.19 0.00 0.09 -0.16 0.00 0.15 -0.28 -0.01 18 1 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 19 1 0.09 -0.26 0.02 0.10 -0.28 0.02 0.09 -0.26 0.02 20 1 0.01 0.15 0.22 0.01 0.16 0.23 0.00 0.08 0.11 21 1 0.08 0.09 -0.13 0.08 0.09 -0.12 -0.07 -0.08 0.12 22 1 -0.10 0.19 0.00 -0.09 0.16 0.00 0.15 -0.28 0.01 23 1 -0.11 -0.12 0.28 0.12 0.13 -0.30 -0.11 -0.12 0.27 24 1 0.20 0.02 -0.02 -0.21 -0.02 0.03 0.12 0.01 -0.01 25 1 -0.03 -0.15 0.19 0.03 0.14 -0.18 0.02 0.12 -0.15 26 1 0.03 0.07 -0.24 -0.03 -0.06 0.20 -0.05 -0.10 0.34 27 1 0.03 0.07 0.24 0.03 0.06 0.20 -0.05 -0.10 -0.34 28 1 -0.03 -0.15 -0.19 -0.03 -0.14 -0.18 0.02 0.12 0.15 29 1 0.20 0.02 0.02 0.21 0.02 0.03 0.12 0.01 0.01 30 1 -0.11 -0.12 -0.28 -0.12 -0.13 -0.30 -0.11 -0.12 -0.27 70 71 72 A A A Frequencies -- 2665.5378 2677.6872 2677.9878 Red. masses -- 1.0803 1.0862 1.0862 Frc consts -- 4.5224 4.5884 4.5897 IR Inten -- 6.2406 18.9389 2.3358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 0.02 -0.01 4 6 0.01 0.00 -0.01 -0.02 -0.02 0.02 0.02 0.02 -0.02 5 6 0.00 0.00 -0.02 -0.01 0.00 -0.03 0.01 0.00 0.03 6 6 0.01 -0.03 0.03 -0.01 0.02 -0.02 0.01 -0.02 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 -0.02 -0.01 10 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 11 6 0.00 0.00 -0.02 -0.01 0.00 0.03 -0.01 0.00 0.03 12 6 -0.01 0.03 0.03 -0.01 0.02 0.02 -0.01 0.02 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 14 1 -0.08 0.23 0.02 -0.07 0.21 0.02 0.07 -0.21 -0.02 15 1 0.00 -0.06 0.08 0.01 0.16 -0.23 -0.01 -0.16 0.23 16 1 0.09 0.10 0.13 0.12 0.14 0.19 -0.12 -0.13 -0.18 17 1 -0.16 0.29 0.01 0.11 -0.21 0.00 -0.12 0.22 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 1 0.08 -0.23 0.02 -0.07 0.21 -0.02 -0.07 0.21 -0.02 20 1 0.00 0.06 0.08 0.01 0.16 0.23 0.01 0.16 0.23 21 1 -0.09 -0.10 0.13 0.12 0.14 -0.19 0.12 0.13 -0.18 22 1 0.16 -0.29 0.01 0.11 -0.21 0.00 0.12 -0.22 0.00 23 1 0.10 0.10 -0.25 0.07 0.07 -0.18 -0.07 -0.07 0.18 24 1 -0.09 -0.01 0.01 0.25 0.02 -0.03 -0.25 -0.02 0.03 25 1 -0.03 -0.14 0.17 -0.04 -0.18 0.22 0.04 0.17 -0.21 26 1 0.05 0.11 -0.35 -0.03 -0.06 0.21 0.03 0.06 -0.22 27 1 -0.05 -0.11 -0.35 -0.03 -0.06 -0.21 -0.03 -0.06 -0.22 28 1 0.03 0.14 0.17 -0.04 -0.18 -0.22 -0.04 -0.17 -0.21 29 1 0.09 0.01 0.01 0.25 0.02 0.03 0.25 0.02 0.03 30 1 -0.10 -0.10 -0.25 0.07 0.07 0.18 0.07 0.07 0.18 73 74 75 A A A Frequencies -- 2686.3590 2686.3923 2738.5755 Red. masses -- 1.0897 1.0896 1.0475 Frc consts -- 4.6331 4.6330 4.6285 IR Inten -- 42.9527 97.8591 69.0776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.02 -0.03 4 6 0.03 0.02 -0.02 -0.03 -0.02 0.02 0.00 0.00 0.00 5 6 -0.01 0.00 -0.04 0.01 0.00 0.04 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 -0.02 0.03 10 6 0.03 0.02 0.02 0.03 0.02 0.02 0.00 0.00 0.00 11 6 -0.01 0.00 0.04 -0.01 0.00 0.04 0.00 0.00 0.00 12 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 13 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.03 -0.03 14 1 0.06 -0.16 -0.01 -0.06 0.16 0.01 -0.14 0.46 0.00 15 1 0.00 -0.17 0.24 0.00 0.16 -0.23 0.00 0.02 -0.02 16 1 0.16 0.18 0.25 -0.16 -0.18 -0.25 0.02 0.02 0.04 17 1 0.08 -0.15 0.00 -0.08 0.16 0.00 -0.08 0.15 -0.01 18 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.03 19 1 0.06 -0.16 0.01 0.06 -0.16 0.01 -0.14 0.46 0.00 20 1 0.00 -0.17 -0.23 0.00 -0.16 -0.23 0.00 0.02 0.02 21 1 0.16 0.17 -0.25 0.16 0.18 -0.25 0.02 0.02 -0.04 22 1 0.08 -0.15 0.00 0.08 -0.16 0.00 -0.08 0.15 0.01 23 1 -0.05 -0.05 0.12 0.05 0.05 -0.12 -0.14 -0.19 0.38 24 1 -0.35 -0.04 0.05 0.35 0.04 -0.05 -0.08 -0.01 0.01 25 1 -0.04 -0.17 0.20 0.04 0.17 -0.21 0.00 0.02 -0.02 26 1 -0.02 -0.04 0.12 0.02 0.03 -0.12 -0.02 -0.05 0.15 27 1 -0.02 -0.04 -0.12 -0.02 -0.03 -0.12 -0.02 -0.05 -0.15 28 1 -0.04 -0.17 -0.20 -0.04 -0.17 -0.21 0.00 0.02 0.02 29 1 -0.35 -0.04 -0.05 -0.35 -0.04 -0.05 -0.08 -0.01 -0.01 30 1 -0.05 -0.05 -0.12 -0.05 -0.05 -0.12 -0.14 -0.19 -0.38 76 77 78 A A A Frequencies -- 2738.6605 2740.4406 2740.9355 Red. masses -- 1.0474 1.0481 1.0487 Frc consts -- 4.6286 4.6377 4.6421 IR Inten -- 42.9822 13.6195 21.8756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 2 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.02 -0.02 -0.03 -0.01 0.01 0.01 -0.01 0.01 0.01 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 0.00 0.00 6 6 0.01 -0.01 -0.01 0.02 -0.02 -0.03 0.02 -0.02 -0.03 7 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 -0.02 0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 -0.01 0.02 -0.02 0.03 -0.02 0.02 -0.03 13 1 -0.03 -0.04 -0.03 0.02 0.03 0.03 0.05 0.08 0.07 14 1 -0.14 0.45 0.00 0.05 -0.16 0.00 0.06 -0.19 0.00 15 1 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 0.03 -0.04 16 1 0.03 0.03 0.05 0.04 0.04 0.07 0.03 0.04 0.06 17 1 -0.09 0.18 -0.01 -0.22 0.43 -0.02 -0.21 0.40 -0.02 18 1 0.03 0.04 -0.03 0.02 0.03 -0.03 -0.05 -0.08 0.07 19 1 0.14 -0.45 0.00 0.05 -0.16 0.00 -0.06 0.19 0.00 20 1 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.03 -0.04 21 1 -0.03 -0.03 0.05 0.04 0.04 -0.07 -0.03 -0.04 0.06 22 1 0.09 -0.18 -0.01 -0.22 0.43 0.02 0.21 -0.40 -0.02 23 1 -0.14 -0.18 0.37 0.05 0.07 -0.13 0.06 0.08 -0.16 24 1 -0.08 -0.01 0.01 0.01 0.00 0.00 -0.02 0.00 0.01 25 1 0.00 0.02 -0.04 0.00 0.02 -0.03 0.00 0.01 -0.02 26 1 -0.02 -0.06 0.18 -0.05 -0.15 0.42 -0.05 -0.15 0.41 27 1 0.02 0.06 0.18 -0.05 -0.15 -0.42 0.05 0.15 0.41 28 1 0.00 -0.02 -0.04 0.00 0.02 0.03 0.00 -0.01 -0.02 29 1 0.08 0.01 0.01 0.01 0.00 0.00 0.02 0.00 0.01 30 1 0.14 0.18 0.37 0.05 0.07 0.13 -0.06 -0.08 -0.16 79 80 81 A A A Frequencies -- 2743.7100 2743.9016 2747.7247 Red. masses -- 1.0451 1.0448 1.0542 Frc consts -- 4.6354 4.6348 4.6896 IR Inten -- 49.5808 6.7682 31.8276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.02 -0.02 0.02 5 6 0.02 0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.02 -0.02 11 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.01 -0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 0.00 0.00 0.00 0.02 0.03 0.03 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 15 1 0.03 0.17 -0.25 -0.03 -0.17 0.24 0.03 0.23 -0.32 16 1 -0.17 -0.18 -0.30 0.18 0.18 0.30 0.13 0.13 0.23 17 1 -0.01 0.03 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 18 1 0.00 0.00 0.00 -0.02 -0.03 0.03 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 20 1 0.03 0.17 0.25 0.03 0.17 0.24 0.03 0.23 0.32 21 1 -0.17 -0.18 0.30 -0.18 -0.18 0.30 0.13 0.13 -0.23 22 1 -0.01 0.03 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 23 1 0.01 0.01 -0.03 0.00 0.00 0.01 0.02 0.03 -0.06 24 1 -0.35 -0.05 0.06 0.35 0.05 -0.06 -0.33 -0.05 0.06 25 1 -0.04 -0.20 0.28 0.04 0.20 -0.28 0.04 0.21 -0.29 26 1 -0.01 -0.02 0.06 0.01 0.01 -0.04 0.01 0.03 -0.08 27 1 -0.01 -0.02 -0.06 -0.01 -0.01 -0.04 0.01 0.03 0.07 28 1 -0.04 -0.20 -0.28 -0.04 -0.20 -0.28 0.04 0.21 0.29 29 1 -0.35 -0.05 -0.06 -0.35 -0.05 -0.06 -0.33 -0.05 -0.06 30 1 0.01 0.01 0.03 0.00 0.00 0.01 0.02 0.03 0.06 82 83 84 A A A Frequencies -- 2747.7789 2753.9158 2755.8302 Red. masses -- 1.0545 1.0721 1.0717 Frc consts -- 4.6910 4.7907 4.7954 IR Inten -- 18.5758 85.5326 55.4646 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 -0.02 -0.04 -0.03 -0.02 -0.04 -0.03 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.02 -0.04 0.03 0.02 0.04 -0.03 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 10 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.02 -0.02 0.32 0.45 0.43 0.31 0.44 0.42 14 1 0.00 0.01 0.00 -0.02 0.06 0.00 -0.03 0.08 0.00 15 1 -0.03 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 -0.13 -0.22 0.00 0.00 -0.01 -0.02 -0.02 -0.04 17 1 -0.03 0.06 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 18 1 0.01 0.02 -0.02 0.32 0.45 -0.43 -0.31 -0.44 0.42 19 1 0.00 -0.02 0.00 -0.02 0.06 0.00 0.03 -0.08 0.00 20 1 0.03 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.13 0.13 -0.22 0.00 0.00 0.01 0.02 0.02 -0.04 22 1 0.03 -0.06 0.00 0.01 -0.01 0.00 -0.03 0.05 0.00 23 1 -0.02 -0.02 0.06 -0.01 -0.01 0.02 -0.02 -0.03 0.05 24 1 0.33 0.05 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 25 1 -0.04 -0.20 0.28 0.00 0.00 0.00 0.00 -0.03 0.04 26 1 -0.01 -0.04 0.10 0.00 0.01 -0.02 0.00 0.02 -0.05 27 1 0.01 0.04 0.10 0.00 0.01 0.02 0.00 -0.02 -0.05 28 1 0.04 0.21 0.28 0.00 0.00 0.00 0.00 0.03 0.04 29 1 -0.33 -0.05 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 30 1 0.02 0.02 0.06 -0.01 -0.01 -0.02 0.02 0.03 0.05 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 790.467753839.963093967.55527 X 1.00000 0.00162 0.00000 Y -0.00162 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10957 0.02256 0.02183 Rotational constants (GHZ): 2.28313 0.46999 0.45487 Zero-point vibrational energy 667669.5 (Joules/Mol) 159.57684 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.53 93.37 95.13 204.30 209.46 (Kelvin) 330.60 338.42 386.50 409.80 410.51 661.26 677.42 683.54 777.50 805.08 822.83 996.45 1148.14 1151.49 1165.73 1250.29 1258.81 1324.15 1344.81 1344.88 1356.12 1368.73 1404.21 1458.30 1484.52 1500.90 1531.55 1541.83 1595.41 1601.24 1619.98 1620.22 1671.75 1672.56 1693.60 1695.17 1715.57 1717.65 1744.84 1749.32 1806.39 1810.35 1815.23 1821.50 1821.72 1828.13 1835.31 1854.07 1854.58 1860.39 1861.96 1878.39 1879.43 1884.52 1897.26 1926.76 1926.96 1938.87 1987.20 2585.67 2612.34 3832.07 3832.37 3834.86 3835.11 3852.59 3853.02 3865.07 3865.11 3940.19 3940.32 3942.88 3943.59 3947.58 3947.86 3953.36 3953.44 3962.27 3965.02 Zero-point correction= 0.254302 (Hartree/Particle) Thermal correction to Energy= 0.265983 Thermal correction to Enthalpy= 0.266927 Thermal correction to Gibbs Free Energy= 0.214930 Sum of electronic and zero-point Energies= 0.238908 Sum of electronic and thermal Energies= 0.250589 Sum of electronic and thermal Enthalpies= 0.251534 Sum of electronic and thermal Free Energies= 0.199536 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 166.907 45.614 109.437 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.866 Vibrational 165.129 39.652 37.412 Vibration 1 0.593 1.987 7.735 Vibration 2 0.597 1.971 4.302 Vibration 3 0.598 1.970 4.266 Vibration 4 0.615 1.911 2.777 Vibration 5 0.617 1.907 2.729 Vibration 6 0.652 1.796 1.881 Vibration 7 0.655 1.787 1.839 Vibration 8 0.673 1.731 1.605 Vibration 9 0.683 1.702 1.505 Vibration 10 0.683 1.701 1.502 Vibration 11 0.818 1.340 0.767 Vibration 12 0.828 1.315 0.735 Vibration 13 0.832 1.305 0.723 Vibration 14 0.895 1.161 0.564 Vibration 15 0.915 1.119 0.525 Vibration 16 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.137797D-98 -98.860759 -227.635310 Total V=0 0.128746D+19 18.109735 41.699205 Vib (Bot) 0.136689-112 -112.864266 -259.879577 Vib (Bot) 1 0.180321D+02 1.256046 2.892152 Vib (Bot) 2 0.318012D+01 0.502443 1.156918 Vib (Bot) 3 0.312072D+01 0.494255 1.138063 Vib (Bot) 4 0.143118D+01 0.155694 0.358500 Vib (Bot) 5 0.139459D+01 0.144446 0.332599 Vib (Bot) 6 0.857254D+00 -0.066890 -0.154021 Vib (Bot) 7 0.835443D+00 -0.078083 -0.179793 Vib (Bot) 8 0.719927D+00 -0.142711 -0.328605 Vib (Bot) 9 0.673284D+00 -0.171802 -0.395588 Vib (Bot) 10 0.671948D+00 -0.172665 -0.397575 Vib (Bot) 11 0.370199D+00 -0.431564 -0.993714 Vib (Bot) 12 0.357997D+00 -0.446121 -1.027232 Vib (Bot) 13 0.353515D+00 -0.451592 -1.039829 Vib (Bot) 14 0.293080D+00 -0.533015 -1.227311 Vib (Bot) 15 0.277877D+00 -0.556148 -1.280577 Vib (Bot) 16 0.268612D+00 -0.570874 -1.314486 Vib (V=0) 0.127711D+05 4.106227 9.454938 Vib (V=0) 1 0.185390D+02 1.268086 2.919877 Vib (V=0) 2 0.371918D+01 0.570448 1.313504 Vib (V=0) 3 0.366052D+01 0.563543 1.297605 Vib (V=0) 4 0.201601D+01 0.304492 0.701119 Vib (V=0) 5 0.198151D+01 0.296997 0.683860 Vib (V=0) 6 0.149241D+01 0.173889 0.400395 Vib (V=0) 7 0.147364D+01 0.168390 0.387732 Vib (V=0) 8 0.137652D+01 0.138784 0.319562 Vib (V=0) 9 0.133864D+01 0.126663 0.291652 Vib (V=0) 10 0.133756D+01 0.126315 0.290850 Vib (V=0) 11 0.112213D+01 0.050044 0.115230 Vib (V=0) 12 0.111495D+01 0.047255 0.108808 Vib (V=0) 13 0.111235D+01 0.046242 0.106475 Vib (V=0) 14 0.107957D+01 0.033249 0.076558 Vib (V=0) 15 0.107203D+01 0.030206 0.069552 Vib (V=0) 16 0.106758D+01 0.028402 0.065399 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.124226D+07 6.094214 14.032445 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000803 0.000000738 -0.000000321 2 6 -0.000000576 -0.000001574 -0.000000049 3 6 -0.000000745 0.000002741 -0.000000124 4 6 0.000001429 -0.000002457 -0.000000386 5 6 -0.000001376 0.000002594 -0.000000782 6 6 0.000001519 -0.000001441 -0.000000889 7 6 -0.000000890 0.000000181 0.000000647 8 6 0.000001231 0.000001228 -0.000000019 9 6 -0.000001775 -0.000001269 0.000001572 10 6 0.000002687 -0.000000069 -0.000001026 11 6 -0.000002292 -0.000000568 0.000002088 12 6 0.000001484 -0.000000407 -0.000000940 13 1 0.000000008 0.000000339 0.000000117 14 1 0.000000116 -0.000000404 0.000000134 15 1 -0.000000180 0.000000578 0.000000461 16 1 0.000000232 -0.000000805 0.000000764 17 1 -0.000000286 0.000000141 0.000000177 18 1 -0.000000102 -0.000000269 0.000000128 19 1 0.000000053 0.000000412 -0.000000358 20 1 -0.000000764 0.000000018 -0.000000194 21 1 0.000000272 0.000000425 -0.000001050 22 1 0.000000027 0.000000055 0.000000142 23 1 0.000000301 -0.000000044 -0.000000359 24 1 -0.000000103 0.000000250 0.000000233 25 1 0.000000729 -0.000000872 0.000000098 26 1 -0.000000521 0.000000312 0.000000472 27 1 -0.000000366 0.000000335 0.000000310 28 1 0.000000967 -0.000000006 -0.000000714 29 1 -0.000000397 0.000000099 0.000000040 30 1 0.000000119 -0.000000262 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002741 RMS 0.000000924 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001589 RMS 0.000000315 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00024 0.00115 0.00117 0.00303 0.00303 Eigenvalues --- 0.00677 0.00680 0.01538 0.01544 0.01627 Eigenvalues --- 0.01639 0.02680 0.02689 0.03025 0.03027 Eigenvalues --- 0.03091 0.03092 0.03228 0.03235 0.03363 Eigenvalues --- 0.03369 0.03407 0.03416 0.03951 0.03952 Eigenvalues --- 0.04502 0.04505 0.05964 0.05966 0.06623 Eigenvalues --- 0.06623 0.06834 0.06835 0.07634 0.07655 Eigenvalues --- 0.07664 0.07685 0.07783 0.07800 0.09269 Eigenvalues --- 0.09279 0.09514 0.09522 0.10915 0.10929 Eigenvalues --- 0.13643 0.14005 0.14515 0.14629 0.15197 Eigenvalues --- 0.15231 0.15872 0.15938 0.24523 0.24556 Eigenvalues --- 0.24877 0.24994 0.25337 0.25346 0.25391 Eigenvalues --- 0.25395 0.25456 0.25457 0.25486 0.25487 Eigenvalues --- 0.26197 0.26260 0.27272 0.27280 0.27531 Eigenvalues --- 0.27584 0.31864 0.32117 0.34445 0.36333 Eigenvalues --- 0.36414 0.36426 0.37485 0.38007 0.42790 Eigenvalues --- 0.43724 0.44248 0.70508 0.72220 Angle between quadratic step and forces= 74.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R2 2.84634 0.00000 0.00000 0.00000 0.00000 2.84634 R3 2.80627 0.00000 0.00000 0.00000 0.00000 2.80627 R4 2.83371 0.00000 0.00000 0.00000 0.00000 2.83372 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.90431 0.00000 0.00000 -0.00001 -0.00001 2.90430 R7 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 R8 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 R9 2.89936 0.00000 0.00000 0.00000 0.00000 2.89936 R10 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 R11 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 R12 2.90222 0.00000 0.00000 0.00000 0.00000 2.90222 R13 2.08805 0.00000 0.00000 -0.00001 -0.00001 2.08805 R14 2.09237 0.00000 0.00000 0.00000 0.00000 2.09238 R15 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 R16 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 R17 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R18 2.84634 0.00000 0.00000 0.00000 0.00000 2.84634 R19 2.83371 0.00000 0.00000 0.00000 0.00000 2.83372 R20 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R21 2.90431 0.00000 0.00000 -0.00001 -0.00001 2.90430 R22 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 R23 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 R24 2.89936 0.00000 0.00000 0.00000 0.00000 2.89936 R25 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 R26 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 R27 2.90222 0.00000 0.00000 0.00000 0.00000 2.90222 R28 2.08805 0.00000 0.00000 -0.00001 -0.00001 2.08805 R29 2.09237 0.00000 0.00000 0.00000 0.00000 2.09238 R30 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 R31 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A1 2.15037 0.00000 0.00000 0.00000 0.00000 2.15037 A2 2.12296 0.00000 0.00000 0.00000 0.00000 2.12295 A3 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A4 2.15349 0.00000 0.00000 0.00000 0.00000 2.15349 A5 2.12030 0.00000 0.00000 0.00000 0.00000 2.12030 A6 2.00922 0.00000 0.00000 0.00000 0.00000 2.00922 A7 1.96637 0.00000 0.00000 0.00000 0.00000 1.96637 A8 1.91877 0.00000 0.00000 0.00000 0.00000 1.91877 A9 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A10 1.91452 0.00000 0.00000 0.00001 0.00001 1.91452 A11 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A12 1.84853 0.00000 0.00000 0.00000 0.00000 1.84853 A13 1.93342 0.00000 0.00000 0.00000 0.00000 1.93342 A14 1.91278 0.00000 0.00000 0.00000 0.00000 1.91279 A15 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A16 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A17 1.92494 0.00000 0.00000 0.00000 0.00000 1.92494 A18 1.85554 0.00000 0.00000 -0.00001 -0.00001 1.85553 A19 1.93602 0.00000 0.00000 0.00000 0.00000 1.93601 A20 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A21 1.91326 0.00000 0.00000 -0.00001 -0.00001 1.91325 A22 1.91992 0.00000 0.00000 0.00000 0.00000 1.91992 A23 1.91253 0.00000 0.00000 -0.00001 -0.00001 1.91252 A24 1.85535 0.00000 0.00000 0.00001 0.00001 1.85536 A25 1.96106 0.00000 0.00000 0.00000 0.00000 1.96107 A26 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A27 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A28 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A29 1.92072 0.00000 0.00000 0.00000 0.00000 1.92072 A30 1.84746 0.00000 0.00000 0.00000 0.00000 1.84746 A31 2.12296 0.00000 0.00000 -0.00001 -0.00001 2.12295 A32 2.00962 0.00000 0.00000 0.00000 0.00000 2.00963 A33 2.15037 0.00000 0.00000 0.00000 0.00000 2.15037 A34 2.15349 0.00000 0.00000 0.00000 0.00000 2.15349 A35 2.12030 0.00000 0.00000 0.00000 0.00000 2.12030 A36 2.00922 0.00000 0.00000 0.00000 0.00000 2.00922 A37 1.96637 0.00000 0.00000 0.00000 0.00000 1.96637 A38 1.91878 0.00000 0.00000 -0.00001 -0.00001 1.91877 A39 1.89516 0.00000 0.00000 0.00000 0.00000 1.89516 A40 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A41 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A42 1.84853 0.00000 0.00000 0.00000 0.00000 1.84853 A43 1.93341 0.00000 0.00000 0.00000 0.00000 1.93342 A44 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A45 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A46 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A47 1.92494 0.00000 0.00000 0.00000 0.00000 1.92494 A48 1.85554 0.00000 0.00000 -0.00001 -0.00001 1.85553 A49 1.93601 0.00000 0.00000 0.00000 0.00000 1.93601 A50 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A51 1.91326 0.00000 0.00000 -0.00001 -0.00001 1.91325 A52 1.91992 0.00000 0.00000 0.00000 0.00000 1.91992 A53 1.91253 0.00000 0.00000 -0.00001 -0.00001 1.91252 A54 1.85535 0.00000 0.00000 0.00001 0.00001 1.85536 A55 1.96106 0.00000 0.00000 0.00000 0.00000 1.96107 A56 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A57 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A58 1.91700 0.00000 0.00000 0.00000 0.00000 1.91700 A59 1.92072 0.00000 0.00000 0.00000 0.00000 1.92072 A60 1.84746 0.00000 0.00000 0.00000 0.00000 1.84746 D1 -0.02818 0.00000 0.00000 0.00000 0.00000 -0.02818 D2 3.13434 0.00000 0.00000 0.00000 0.00000 3.13433 D3 3.13769 0.00000 0.00000 -0.00001 -0.00001 3.13769 D4 0.01702 0.00000 0.00000 -0.00001 -0.00001 0.01701 D5 0.28494 0.00000 0.00000 -0.00001 -0.00001 0.28493 D6 2.42636 0.00000 0.00000 0.00000 0.00000 2.42636 D7 -1.84313 0.00000 0.00000 0.00000 0.00000 -1.84314 D8 -2.87949 0.00000 0.00000 0.00000 0.00000 -2.87949 D9 -0.73807 0.00000 0.00000 0.00000 0.00000 -0.73806 D10 1.27563 0.00000 0.00000 0.00000 0.00000 1.27563 D11 -1.65957 0.00000 0.00000 -0.00008 -0.00008 -1.65965 D12 1.50447 0.00000 0.00000 -0.00009 -0.00009 1.50438 D13 1.50446 0.00000 0.00000 -0.00008 -0.00008 1.50438 D14 -1.61469 0.00000 0.00000 -0.00009 -0.00009 -1.61478 D15 0.27677 0.00000 0.00000 0.00001 0.00001 0.27678 D16 2.41794 0.00000 0.00000 0.00002 0.00002 2.41796 D17 -1.85032 0.00000 0.00000 0.00001 0.00001 -1.85031 D18 -2.88453 0.00000 0.00000 0.00001 0.00001 -2.88452 D19 -0.74336 0.00000 0.00000 0.00002 0.00002 -0.74334 D20 1.27157 0.00000 0.00000 0.00002 0.00002 1.27158 D21 -0.77125 0.00000 0.00000 -0.00001 -0.00001 -0.77126 D22 1.34279 0.00000 0.00000 -0.00001 -0.00001 1.34278 D23 -2.90523 0.00000 0.00000 -0.00001 -0.00001 -2.90524 D24 -2.91480 0.00000 0.00000 -0.00001 -0.00001 -2.91481 D25 -0.80077 0.00000 0.00000 -0.00001 -0.00001 -0.80078 D26 1.23440 0.00000 0.00000 -0.00001 -0.00001 1.23438 D27 1.34361 0.00000 0.00000 -0.00001 -0.00001 1.34360 D28 -2.82554 0.00000 0.00000 -0.00001 -0.00001 -2.82555 D29 -0.79037 0.00000 0.00000 -0.00001 -0.00001 -0.79039 D30 1.04066 0.00000 0.00000 0.00000 0.00000 1.04066 D31 -3.11088 0.00000 0.00000 0.00000 0.00000 -3.11088 D32 -1.07374 0.00000 0.00000 0.00001 0.00001 -1.07373 D33 -1.07275 0.00000 0.00000 -0.00001 -0.00001 -1.07276 D34 1.05889 0.00000 0.00000 -0.00001 -0.00001 1.05888 D35 3.09604 0.00000 0.00000 0.00000 0.00000 3.09604 D36 -3.11040 0.00000 0.00000 0.00000 0.00000 -3.11040 D37 -0.97876 0.00000 0.00000 0.00000 0.00000 -0.97876 D38 1.05838 0.00000 0.00000 0.00001 0.00001 1.05840 D39 -0.78041 0.00000 0.00000 0.00001 0.00001 -0.78040 D40 -2.92341 0.00000 0.00000 0.00000 0.00000 -2.92341 D41 1.33253 0.00000 0.00000 0.00001 0.00001 1.33254 D42 -2.91504 0.00000 0.00000 0.00001 0.00001 -2.91503 D43 1.22514 0.00000 0.00000 0.00000 0.00000 1.22514 D44 -0.80210 0.00000 0.00000 0.00001 0.00001 -0.80209 D45 1.33442 0.00000 0.00000 0.00000 0.00000 1.33441 D46 -0.80859 0.00000 0.00000 -0.00001 -0.00001 -0.80860 D47 -2.83583 0.00000 0.00000 0.00000 0.00000 -2.83583 D48 3.13767 0.00000 0.00000 0.00001 0.00001 3.13769 D49 0.01701 0.00000 0.00000 0.00000 0.00000 0.01701 D50 -0.02820 0.00000 0.00000 0.00003 0.00003 -0.02818 D51 3.13432 0.00000 0.00000 0.00002 0.00002 3.13433 D52 -2.87947 0.00000 0.00000 -0.00002 -0.00002 -2.87949 D53 -0.73804 0.00000 0.00000 -0.00002 -0.00002 -0.73806 D54 1.27565 0.00000 0.00000 -0.00002 -0.00002 1.27563 D55 0.28496 0.00000 0.00000 -0.00003 -0.00003 0.28493 D56 2.42639 0.00000 0.00000 -0.00003 -0.00003 2.42636 D57 -1.84310 0.00000 0.00000 -0.00004 -0.00004 -1.84314 D58 0.27679 0.00000 0.00000 -0.00001 -0.00001 0.27678 D59 2.41797 0.00000 0.00000 -0.00001 -0.00001 2.41796 D60 -1.85029 0.00000 0.00000 -0.00002 -0.00002 -1.85031 D61 -2.88452 0.00000 0.00000 0.00000 0.00000 -2.88452 D62 -0.74333 0.00000 0.00000 0.00000 0.00000 -0.74334 D63 1.27159 0.00000 0.00000 -0.00001 -0.00001 1.27158 D64 -0.77126 0.00000 0.00000 0.00000 0.00000 -0.77126 D65 1.34278 0.00000 0.00000 0.00000 0.00000 1.34278 D66 -2.90524 0.00000 0.00000 0.00000 0.00000 -2.90524 D67 -2.91482 0.00000 0.00000 0.00001 0.00001 -2.91481 D68 -0.80079 0.00000 0.00000 0.00001 0.00001 -0.80078 D69 1.23438 0.00000 0.00000 0.00001 0.00001 1.23438 D70 1.34360 0.00000 0.00000 0.00001 0.00001 1.34360 D71 -2.82556 0.00000 0.00000 0.00001 0.00001 -2.82555 D72 -0.79039 0.00000 0.00000 0.00000 0.00000 -0.79039 D73 1.04067 0.00000 0.00000 -0.00001 -0.00001 1.04066 D74 -3.11088 0.00000 0.00000 -0.00001 -0.00001 -3.11088 D75 -1.07373 0.00000 0.00000 0.00001 0.00001 -1.07373 D76 -1.07275 0.00000 0.00000 -0.00001 -0.00001 -1.07276 D77 1.05889 0.00000 0.00000 -0.00001 -0.00001 1.05888 D78 3.09604 0.00000 0.00000 0.00000 0.00000 3.09604 D79 -3.11040 0.00000 0.00000 0.00000 0.00000 -3.11040 D80 -0.97876 0.00000 0.00000 0.00000 0.00000 -0.97876 D81 1.05839 0.00000 0.00000 0.00001 0.00001 1.05840 D82 -0.78042 0.00000 0.00000 0.00002 0.00002 -0.78040 D83 -2.92344 0.00000 0.00000 0.00002 0.00002 -2.92341 D84 1.33251 0.00000 0.00000 0.00003 0.00003 1.33254 D85 -2.91505 0.00000 0.00000 0.00002 0.00002 -2.91503 D86 1.22512 0.00000 0.00000 0.00002 0.00002 1.22514 D87 -0.80212 0.00000 0.00000 0.00003 0.00003 -0.80209 D88 1.33440 0.00000 0.00000 0.00001 0.00001 1.33441 D89 -0.80861 0.00000 0.00000 0.00001 0.00001 -0.80860 D90 -2.83585 0.00000 0.00000 0.00002 0.00002 -2.83583 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000188 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-1.204165D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3404 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.485 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4995 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5369 -DE/DX = 0.0 ! ! R7 R(3,14) 1.1081 -DE/DX = 0.0 ! ! R8 R(3,23) 1.1107 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5343 -DE/DX = 0.0 ! ! R10 R(4,15) 1.107 -DE/DX = 0.0 ! ! R11 R(4,24) 1.1047 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5358 -DE/DX = 0.0 ! ! R13 R(5,16) 1.105 -DE/DX = 0.0 ! ! R14 R(5,25) 1.1072 -DE/DX = 0.0 ! ! R15 R(6,17) 1.1084 -DE/DX = 0.0 ! ! R16 R(6,26) 1.1098 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3404 -DE/DX = 0.0 ! ! R18 R(7,12) 1.5062 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4995 -DE/DX = 0.0 ! ! R20 R(8,18) 1.0884 -DE/DX = 0.0 ! ! R21 R(9,10) 1.5369 -DE/DX = 0.0 ! ! R22 R(9,19) 1.1081 -DE/DX = 0.0 ! ! R23 R(9,30) 1.1107 -DE/DX = 0.0 ! ! R24 R(10,11) 1.5343 -DE/DX = 0.0 ! ! R25 R(10,20) 1.107 -DE/DX = 0.0 ! ! R26 R(10,29) 1.1047 -DE/DX = 0.0 ! ! R27 R(11,12) 1.5358 -DE/DX = 0.0 ! ! R28 R(11,21) 1.105 -DE/DX = 0.0 ! ! R29 R(11,28) 1.1072 -DE/DX = 0.0 ! ! R30 R(12,22) 1.1084 -DE/DX = 0.0 ! ! R31 R(12,27) 1.1098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.2071 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6366 -DE/DX = 0.0 ! ! A3 A(6,1,7) 115.143 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3862 -DE/DX = 0.0 ! ! A5 A(1,2,13) 121.4841 -DE/DX = 0.0 ! ! A6 A(3,2,13) 115.1199 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.6645 -DE/DX = 0.0 ! ! A8 A(2,3,14) 109.9376 -DE/DX = 0.0 ! ! A9 A(2,3,23) 108.5849 -DE/DX = 0.0 ! ! A10 A(4,3,14) 109.6937 -DE/DX = 0.0 ! ! A11 A(4,3,23) 109.8188 -DE/DX = 0.0 ! ! A12 A(14,3,23) 105.9128 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.7766 -DE/DX = 0.0 ! ! A14 A(3,4,15) 109.5945 -DE/DX = 0.0 ! ! A15 A(3,4,24) 110.108 -DE/DX = 0.0 ! ! A16 A(5,4,15) 109.6544 -DE/DX = 0.0 ! ! A17 A(5,4,24) 110.2911 -DE/DX = 0.0 ! ! A18 A(15,4,24) 106.3147 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.9255 -DE/DX = 0.0 ! ! A20 A(4,5,16) 110.2973 -DE/DX = 0.0 ! ! A21 A(4,5,25) 109.6216 -DE/DX = 0.0 ! ! A22 A(6,5,16) 110.0036 -DE/DX = 0.0 ! ! A23 A(6,5,25) 109.5799 -DE/DX = 0.0 ! ! A24 A(16,5,25) 106.3038 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.3607 -DE/DX = 0.0 ! ! A26 A(1,6,17) 109.9968 -DE/DX = 0.0 ! ! A27 A(1,6,26) 108.532 -DE/DX = 0.0 ! ! A28 A(5,6,17) 109.8359 -DE/DX = 0.0 ! ! A29 A(5,6,26) 110.0493 -DE/DX = 0.0 ! ! A30 A(17,6,26) 105.8518 -DE/DX = 0.0 ! ! A31 A(1,7,8) 121.6367 -DE/DX = 0.0 ! ! A32 A(1,7,12) 115.143 -DE/DX = 0.0 ! ! A33 A(8,7,12) 123.207 -DE/DX = 0.0 ! ! A34 A(7,8,9) 123.3861 -DE/DX = 0.0 ! ! A35 A(7,8,18) 121.4841 -DE/DX = 0.0 ! ! A36 A(9,8,18) 115.1199 -DE/DX = 0.0 ! ! A37 A(8,9,10) 112.6645 -DE/DX = 0.0 ! ! A38 A(8,9,19) 109.9379 -DE/DX = 0.0 ! ! A39 A(8,9,30) 108.5846 -DE/DX = 0.0 ! ! A40 A(10,9,19) 109.6939 -DE/DX = 0.0 ! ! A41 A(10,9,30) 109.8186 -DE/DX = 0.0 ! ! A42 A(19,9,30) 105.9128 -DE/DX = 0.0 ! ! A43 A(9,10,11) 110.7764 -DE/DX = 0.0 ! ! A44 A(9,10,20) 109.5946 -DE/DX = 0.0 ! ! A45 A(9,10,29) 110.108 -DE/DX = 0.0 ! ! A46 A(11,10,20) 109.6545 -DE/DX = 0.0 ! ! A47 A(11,10,29) 110.2911 -DE/DX = 0.0 ! ! A48 A(20,10,29) 106.3147 -DE/DX = 0.0 ! ! A49 A(10,11,12) 110.9253 -DE/DX = 0.0 ! ! A50 A(10,11,21) 110.2974 -DE/DX = 0.0 ! ! A51 A(10,11,28) 109.6216 -DE/DX = 0.0 ! ! A52 A(12,11,21) 110.0035 -DE/DX = 0.0 ! ! A53 A(12,11,28) 109.58 -DE/DX = 0.0 ! ! A54 A(21,11,28) 106.3038 -DE/DX = 0.0 ! ! A55 A(7,12,11) 112.3607 -DE/DX = 0.0 ! ! A56 A(7,12,22) 109.9972 -DE/DX = 0.0 ! ! A57 A(7,12,27) 108.5317 -DE/DX = 0.0 ! ! A58 A(11,12,22) 109.8361 -DE/DX = 0.0 ! ! A59 A(11,12,27) 110.0491 -DE/DX = 0.0 ! ! A60 A(22,12,27) 105.8518 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.6143 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.5844 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.7766 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 0.9753 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 16.3258 -DE/DX = 0.0 ! ! D6 D(2,1,6,17) 139.0201 -DE/DX = 0.0 ! ! D7 D(2,1,6,26) -105.6037 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -164.9824 -DE/DX = 0.0 ! ! D9 D(7,1,6,17) -42.288 -DE/DX = 0.0 ! ! D10 D(7,1,6,26) 73.0881 -DE/DX = 0.0 ! ! D11 D(2,1,7,8) -95.0864 -DE/DX = 0.0 ! ! D12 D(2,1,7,12) 86.1996 -DE/DX = 0.0 ! ! D13 D(6,1,7,8) 86.1992 -DE/DX = 0.0 ! ! D14 D(6,1,7,12) -92.5148 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 15.8576 -DE/DX = 0.0 ! ! D16 D(1,2,3,14) 138.5378 -DE/DX = 0.0 ! ! D17 D(1,2,3,23) -106.0157 -DE/DX = 0.0 ! ! D18 D(13,2,3,4) -165.2714 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -42.5912 -DE/DX = 0.0 ! ! D20 D(13,2,3,23) 72.8553 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -44.1892 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) 76.9359 -DE/DX = 0.0 ! ! D23 D(2,3,4,24) -166.4576 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) -167.006 -DE/DX = 0.0 ! ! D25 D(14,3,4,15) -45.8809 -DE/DX = 0.0 ! ! D26 D(14,3,4,24) 70.7256 -DE/DX = 0.0 ! ! D27 D(23,3,4,5) 76.9834 -DE/DX = 0.0 ! ! D28 D(23,3,4,15) -161.8914 -DE/DX = 0.0 ! ! D29 D(23,3,4,24) -45.2849 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 59.6256 -DE/DX = 0.0 ! ! D31 D(3,4,5,16) -178.2402 -DE/DX = 0.0 ! ! D32 D(3,4,5,25) -61.5205 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -61.4641 -DE/DX = 0.0 ! ! D34 D(15,4,5,16) 60.6701 -DE/DX = 0.0 ! ! D35 D(15,4,5,25) 177.3898 -DE/DX = 0.0 ! ! D36 D(24,4,5,6) -178.2129 -DE/DX = 0.0 ! ! D37 D(24,4,5,16) -56.0787 -DE/DX = 0.0 ! ! D38 D(24,4,5,25) 60.641 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -44.7143 -DE/DX = 0.0 ! ! D40 D(4,5,6,17) -167.4993 -DE/DX = 0.0 ! ! D41 D(4,5,6,26) 76.3484 -DE/DX = 0.0 ! ! D42 D(16,5,6,1) -167.0195 -DE/DX = 0.0 ! ! D43 D(16,5,6,17) 70.1954 -DE/DX = 0.0 ! ! D44 D(16,5,6,26) -45.9569 -DE/DX = 0.0 ! ! D45 D(25,5,6,1) 76.4564 -DE/DX = 0.0 ! ! D46 D(25,5,6,17) -46.3286 -DE/DX = 0.0 ! ! D47 D(25,5,6,26) -162.4809 -DE/DX = 0.0 ! ! D48 D(1,7,8,9) 179.7754 -DE/DX = 0.0 ! ! D49 D(1,7,8,18) 0.9745 -DE/DX = 0.0 ! ! D50 D(12,7,8,9) -1.616 -DE/DX = 0.0 ! ! D51 D(12,7,8,18) 179.5831 -DE/DX = 0.0 ! ! D52 D(1,7,12,11) -164.9814 -DE/DX = 0.0 ! ! D53 D(1,7,12,22) -42.2866 -DE/DX = 0.0 ! ! D54 D(1,7,12,27) 73.0896 -DE/DX = 0.0 ! ! D55 D(8,7,12,11) 16.3272 -DE/DX = 0.0 ! ! D56 D(8,7,12,22) 139.022 -DE/DX = 0.0 ! ! D57 D(8,7,12,27) -105.6018 -DE/DX = 0.0 ! ! D58 D(7,8,9,10) 15.8588 -DE/DX = 0.0 ! ! D59 D(7,8,9,19) 138.5395 -DE/DX = 0.0 ! ! D60 D(7,8,9,30) -106.014 -DE/DX = 0.0 ! ! D61 D(18,8,9,10) -165.2706 -DE/DX = 0.0 ! ! D62 D(18,8,9,19) -42.5899 -DE/DX = 0.0 ! ! D63 D(18,8,9,30) 72.8566 -DE/DX = 0.0 ! ! D64 D(8,9,10,11) -44.1897 -DE/DX = 0.0 ! ! D65 D(8,9,10,20) 76.9354 -DE/DX = 0.0 ! ! D66 D(8,9,10,29) -166.458 -DE/DX = 0.0 ! ! D67 D(19,9,10,11) -167.0071 -DE/DX = 0.0 ! ! D68 D(19,9,10,20) -45.8819 -DE/DX = 0.0 ! ! D69 D(19,9,10,29) 70.7246 -DE/DX = 0.0 ! ! D70 D(30,9,10,11) 76.9824 -DE/DX = 0.0 ! ! D71 D(30,9,10,20) -161.8925 -DE/DX = 0.0 ! ! D72 D(30,9,10,29) -45.2859 -DE/DX = 0.0 ! ! D73 D(9,10,11,12) 59.6259 -DE/DX = 0.0 ! ! D74 D(9,10,11,21) -178.2401 -DE/DX = 0.0 ! ! D75 D(9,10,11,28) -61.5203 -DE/DX = 0.0 ! ! D76 D(20,10,11,12) -61.4639 -DE/DX = 0.0 ! ! D77 D(20,10,11,21) 60.6701 -DE/DX = 0.0 ! ! D78 D(20,10,11,28) 177.3899 -DE/DX = 0.0 ! ! D79 D(29,10,11,12) -178.2128 -DE/DX = 0.0 ! ! D80 D(29,10,11,21) -56.0787 -DE/DX = 0.0 ! ! D81 D(29,10,11,28) 60.641 -DE/DX = 0.0 ! ! D82 D(10,11,12,7) -44.715 -DE/DX = 0.0 ! ! D83 D(10,11,12,22) -167.5006 -DE/DX = 0.0 ! ! D84 D(10,11,12,27) 76.3471 -DE/DX = 0.0 ! ! D85 D(21,11,12,7) -167.0201 -DE/DX = 0.0 ! ! D86 D(21,11,12,22) 70.1943 -DE/DX = 0.0 ! ! D87 D(21,11,12,27) -45.9581 -DE/DX = 0.0 ! ! D88 D(28,11,12,7) 76.4557 -DE/DX = 0.0 ! ! D89 D(28,11,12,22) -46.3299 -DE/DX = 0.0 ! ! 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A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 17:18:43 2018.