Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4184. 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 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and p rod\reactant.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 1.27274 -1.01577 -0.6532 C 0.53235 0.08998 -0.42627 C 1.09648 1.30297 0.27018 C 2.62782 1.27662 0.3851 C 3.12478 -0.11334 0.80067 C 2.70445 -1.16138 -0.24066 H 3.07803 1.55604 -0.58735 H 4.22301 -0.11056 0.9189 H 2.88104 -2.17995 0.15897 C -0.85471 0.13294 -0.87722 C -1.73536 1.33531 -0.69631 C -2.36062 1.01969 0.71649 C -2.81372 -0.44649 0.98351 C -1.9396 -1.59586 0.34082 C -1.67284 -0.9709 -0.98258 H -1.20179 2.29782 -0.68084 H -1.61028 1.29485 1.48115 H -2.84204 -0.61093 2.07417 H -1.03408 -1.77958 0.94391 H 3.34609 -1.07499 -1.14364 H 2.70547 -0.38107 1.78945 H 2.964 2.03766 1.11227 H 0.64524 1.36419 1.28272 H -2.50462 -2.53824 0.2999 H -3.84861 -0.56665 0.61528 H -3.22657 1.68718 0.86474 H -2.52513 1.41975 -1.46198 H 0.78452 2.22481 -0.26169 H -2.47125 -1.02159 -1.71483 H 0.85393 -1.87738 -1.1726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3499 estimate D2E/DX2 ! ! R2 R(1,6) 1.4971 estimate D2E/DX2 ! ! R3 R(1,30) 1.0897 estimate D2E/DX2 ! ! R4 R(2,3) 1.5082 estimate D2E/DX2 ! ! R5 R(2,10) 1.4592 estimate D2E/DX2 ! ! R6 R(3,4) 1.5359 estimate D2E/DX2 ! ! R7 R(3,23) 1.1102 estimate D2E/DX2 ! ! R8 R(3,28) 1.1091 estimate D2E/DX2 ! ! R9 R(4,5) 1.5335 estimate D2E/DX2 ! ! R10 R(4,7) 1.1074 estimate D2E/DX2 ! ! R11 R(4,22) 1.105 estimate D2E/DX2 ! ! R12 R(5,6) 1.536 estimate D2E/DX2 ! ! R13 R(5,8) 1.1046 estimate D2E/DX2 ! ! R14 R(5,21) 1.1069 estimate D2E/DX2 ! ! R15 R(6,9) 1.1083 estimate D2E/DX2 ! ! R16 R(6,20) 1.1111 estimate D2E/DX2 ! ! R17 R(10,11) 1.5013 estimate D2E/DX2 ! ! R18 R(10,15) 1.378 estimate D2E/DX2 ! ! R19 R(11,12) 1.5769 estimate D2E/DX2 ! ! R20 R(11,16) 1.1006 estimate D2E/DX2 ! ! R21 R(11,27) 1.1032 estimate D2E/DX2 ! ! R22 R(12,13) 1.5577 estimate D2E/DX2 ! ! R23 R(12,17) 1.1061 estimate D2E/DX2 ! ! R24 R(12,26) 1.1034 estimate D2E/DX2 ! ! R25 R(13,14) 1.5806 estimate D2E/DX2 ! ! R26 R(13,18) 1.1034 estimate D2E/DX2 ! ! R27 R(13,25) 1.105 estimate D2E/DX2 ! ! R28 R(14,15) 1.4877 estimate D2E/DX2 ! ! R29 R(14,19) 1.1034 estimate D2E/DX2 ! ! R30 R(14,24) 1.0996 estimate D2E/DX2 ! ! R31 R(15,29) 1.0845 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.9085 estimate D2E/DX2 ! ! A2 A(2,1,30) 121.1289 estimate D2E/DX2 ! ! A3 A(6,1,30) 114.9595 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.0907 estimate D2E/DX2 ! ! A5 A(1,2,10) 119.5728 estimate D2E/DX2 ! ! A6 A(3,2,10) 118.3328 estimate D2E/DX2 ! ! A7 A(2,3,4) 113.1847 estimate D2E/DX2 ! ! A8 A(2,3,23) 108.2687 estimate D2E/DX2 ! ! A9 A(2,3,28) 109.9892 estimate D2E/DX2 ! ! A10 A(4,3,23) 109.7518 estimate D2E/DX2 ! ! A11 A(4,3,28) 109.3048 estimate D2E/DX2 ! ! A12 A(23,3,28) 106.0937 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.035 estimate D2E/DX2 ! ! A14 A(3,4,7) 109.591 estimate D2E/DX2 ! ! A15 A(3,4,22) 109.9239 estimate D2E/DX2 ! ! A16 A(5,4,7) 109.5671 estimate D2E/DX2 ! ! A17 A(5,4,22) 110.3243 estimate D2E/DX2 ! ! A18 A(7,4,22) 106.2843 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.2449 estimate D2E/DX2 ! ! A20 A(4,5,8) 110.4217 estimate D2E/DX2 ! ! A21 A(4,5,21) 109.7884 estimate D2E/DX2 ! ! A22 A(6,5,8) 110.2643 estimate D2E/DX2 ! ! A23 A(6,5,21) 109.6884 estimate D2E/DX2 ! ! A24 A(8,5,21) 106.3583 estimate D2E/DX2 ! ! A25 A(1,6,5) 112.4666 estimate D2E/DX2 ! ! A26 A(1,6,9) 109.9453 estimate D2E/DX2 ! ! A27 A(1,6,20) 108.7092 estimate D2E/DX2 ! ! A28 A(5,6,9) 109.816 estimate D2E/DX2 ! ! A29 A(5,6,20) 109.8688 estimate D2E/DX2 ! ! A30 A(9,6,20) 105.8128 estimate D2E/DX2 ! ! A31 A(2,10,11) 122.9525 estimate D2E/DX2 ! ! A32 A(2,10,15) 124.3616 estimate D2E/DX2 ! ! A33 A(11,10,15) 107.6073 estimate D2E/DX2 ! ! A34 A(10,11,12) 100.3842 estimate D2E/DX2 ! ! A35 A(10,11,16) 114.69 estimate D2E/DX2 ! ! A36 A(10,11,27) 113.4276 estimate D2E/DX2 ! ! A37 A(12,11,16) 110.7733 estimate D2E/DX2 ! ! A38 A(12,11,27) 110.6876 estimate D2E/DX2 ! ! A39 A(16,11,27) 106.8497 estimate D2E/DX2 ! ! A40 A(11,12,13) 117.2148 estimate D2E/DX2 ! ! A41 A(11,12,17) 107.494 estimate D2E/DX2 ! ! A42 A(11,12,26) 108.0888 estimate D2E/DX2 ! ! A43 A(13,12,17) 108.2393 estimate D2E/DX2 ! ! A44 A(13,12,26) 108.5488 estimate D2E/DX2 ! ! A45 A(17,12,26) 106.7991 estimate D2E/DX2 ! ! A46 A(12,13,14) 116.9946 estimate D2E/DX2 ! ! A47 A(12,13,18) 108.4936 estimate D2E/DX2 ! ! A48 A(12,13,25) 108.5214 estimate D2E/DX2 ! ! A49 A(14,13,18) 107.9244 estimate D2E/DX2 ! ! A50 A(14,13,25) 107.6609 estimate D2E/DX2 ! ! A51 A(18,13,25) 106.8078 estimate D2E/DX2 ! ! A52 A(13,14,15) 98.9402 estimate D2E/DX2 ! ! A53 A(13,14,19) 110.6533 estimate D2E/DX2 ! ! A54 A(13,14,24) 110.7433 estimate D2E/DX2 ! ! A55 A(15,14,19) 114.144 estimate D2E/DX2 ! ! A56 A(15,14,24) 114.7764 estimate D2E/DX2 ! ! A57 A(19,14,24) 107.4187 estimate D2E/DX2 ! ! A58 A(10,15,14) 112.021 estimate D2E/DX2 ! ! A59 A(10,15,29) 121.7445 estimate D2E/DX2 ! ! A60 A(14,15,29) 116.6793 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3499 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 179.6282 estimate D2E/DX2 ! ! D3 D(30,1,2,3) -178.9802 estimate D2E/DX2 ! ! D4 D(30,1,2,10) 0.2981 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 16.346 estimate D2E/DX2 ! ! D6 D(2,1,6,9) 139.0512 estimate D2E/DX2 ! ! D7 D(2,1,6,20) -105.5478 estimate D2E/DX2 ! ! D8 D(30,1,6,5) -164.2866 estimate D2E/DX2 ! ! D9 D(30,1,6,9) -41.5813 estimate D2E/DX2 ! ! D10 D(30,1,6,20) 73.8197 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 13.4372 estimate D2E/DX2 ! ! D12 D(1,2,3,23) -108.4692 estimate D2E/DX2 ! ! D13 D(1,2,3,28) 136.0177 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -165.8497 estimate D2E/DX2 ! ! D15 D(10,2,3,23) 72.2439 estimate D2E/DX2 ! ! D16 D(10,2,3,28) -43.2692 estimate D2E/DX2 ! ! D17 D(1,2,10,11) -178.3939 estimate D2E/DX2 ! ! D18 D(1,2,10,15) 29.975 estimate D2E/DX2 ! ! D19 D(3,2,10,11) 0.9114 estimate D2E/DX2 ! ! D20 D(3,2,10,15) -150.7196 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -43.3465 estimate D2E/DX2 ! ! D22 D(2,3,4,7) 77.8343 estimate D2E/DX2 ! ! D23 D(2,3,4,22) -165.7049 estimate D2E/DX2 ! ! D24 D(23,3,4,5) 77.7257 estimate D2E/DX2 ! ! D25 D(23,3,4,7) -161.0935 estimate D2E/DX2 ! ! D26 D(23,3,4,22) -44.6327 estimate D2E/DX2 ! ! D27 D(28,3,4,5) -166.3065 estimate D2E/DX2 ! ! D28 D(28,3,4,7) -45.1258 estimate D2E/DX2 ! ! D29 D(28,3,4,22) 71.335 estimate D2E/DX2 ! ! D30 D(3,4,5,6) 60.1351 estimate D2E/DX2 ! ! D31 D(3,4,5,8) -177.776 estimate D2E/DX2 ! ! D32 D(3,4,5,21) -60.8171 estimate D2E/DX2 ! ! D33 D(7,4,5,6) -61.0597 estimate D2E/DX2 ! ! D34 D(7,4,5,8) 61.0293 estimate D2E/DX2 ! ! D35 D(7,4,5,21) 177.9882 estimate D2E/DX2 ! ! D36 D(22,4,5,6) -177.7391 estimate D2E/DX2 ! ! D37 D(22,4,5,8) -55.6501 estimate D2E/DX2 ! ! D38 D(22,4,5,21) 61.3088 estimate D2E/DX2 ! ! D39 D(4,5,6,1) -45.7498 estimate D2E/DX2 ! ! D40 D(4,5,6,9) -168.5278 estimate D2E/DX2 ! ! D41 D(4,5,6,20) 75.4832 estimate D2E/DX2 ! ! D42 D(8,5,6,1) -167.9317 estimate D2E/DX2 ! ! D43 D(8,5,6,9) 69.2903 estimate D2E/DX2 ! ! D44 D(8,5,6,20) -46.6986 estimate D2E/DX2 ! ! D45 D(21,5,6,1) 75.262 estimate D2E/DX2 ! ! D46 D(21,5,6,9) -47.516 estimate D2E/DX2 ! ! D47 D(21,5,6,20) -163.5049 estimate D2E/DX2 ! ! D48 D(2,10,11,12) -89.7292 estimate D2E/DX2 ! ! D49 D(2,10,11,16) 29.0284 estimate D2E/DX2 ! ! D50 D(2,10,11,27) 152.1829 estimate D2E/DX2 ! ! D51 D(15,10,11,12) 65.9712 estimate D2E/DX2 ! ! D52 D(15,10,11,16) -175.2713 estimate D2E/DX2 ! ! D53 D(15,10,11,27) -52.1167 estimate D2E/DX2 ! ! D54 D(2,10,15,14) 64.5819 estimate D2E/DX2 ! ! D55 D(2,10,15,29) -150.3574 estimate D2E/DX2 ! ! D56 D(11,10,15,14) -90.6906 estimate D2E/DX2 ! ! D57 D(11,10,15,29) 54.3701 estimate D2E/DX2 ! ! D58 D(10,11,12,13) -42.4931 estimate D2E/DX2 ! ! D59 D(10,11,12,17) 79.5867 estimate D2E/DX2 ! ! D60 D(10,11,12,26) -165.4689 estimate D2E/DX2 ! ! D61 D(16,11,12,13) -164.0741 estimate D2E/DX2 ! ! D62 D(16,11,12,17) -41.9942 estimate D2E/DX2 ! ! D63 D(16,11,12,26) 72.9502 estimate D2E/DX2 ! ! D64 D(27,11,12,13) 77.5908 estimate D2E/DX2 ! ! D65 D(27,11,12,17) -160.3293 estimate D2E/DX2 ! ! D66 D(27,11,12,26) -45.3849 estimate D2E/DX2 ! ! D67 D(11,12,13,14) 35.4354 estimate D2E/DX2 ! ! D68 D(11,12,13,18) 157.7509 estimate D2E/DX2 ! ! D69 D(11,12,13,25) -86.552 estimate D2E/DX2 ! ! D70 D(17,12,13,14) -86.2583 estimate D2E/DX2 ! ! D71 D(17,12,13,18) 36.0572 estimate D2E/DX2 ! ! D72 D(17,12,13,25) 151.7543 estimate D2E/DX2 ! ! D73 D(26,12,13,14) 158.1754 estimate D2E/DX2 ! ! D74 D(26,12,13,18) -79.5091 estimate D2E/DX2 ! ! D75 D(26,12,13,25) 36.188 estimate D2E/DX2 ! ! D76 D(12,13,14,15) -40.3707 estimate D2E/DX2 ! ! D77 D(12,13,14,19) 79.7483 estimate D2E/DX2 ! ! D78 D(12,13,14,24) -161.2492 estimate D2E/DX2 ! ! D79 D(18,13,14,15) -162.9805 estimate D2E/DX2 ! ! D80 D(18,13,14,19) -42.8615 estimate D2E/DX2 ! ! D81 D(18,13,14,24) 76.141 estimate D2E/DX2 ! ! D82 D(25,13,14,15) 82.0629 estimate D2E/DX2 ! ! D83 D(25,13,14,19) -157.818 estimate D2E/DX2 ! ! D84 D(25,13,14,24) -38.8156 estimate D2E/DX2 ! ! D85 D(13,14,15,10) 67.9689 estimate D2E/DX2 ! ! D86 D(13,14,15,29) -79.0022 estimate D2E/DX2 ! ! D87 D(19,14,15,10) -49.5341 estimate D2E/DX2 ! ! D88 D(19,14,15,29) 163.4948 estimate D2E/DX2 ! ! D89 D(24,14,15,10) -174.1591 estimate D2E/DX2 ! ! D90 D(24,14,15,29) 38.8698 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 1.272736 -1.015768 -0.653197 2 6 0 0.532350 0.089975 -0.426271 3 6 0 1.096479 1.302965 0.270175 4 6 0 2.627820 1.276618 0.385096 5 6 0 3.124783 -0.113340 0.800670 6 6 0 2.704454 -1.161384 -0.240663 7 1 0 3.078032 1.556039 -0.587351 8 1 0 4.223008 -0.110556 0.918896 9 1 0 2.881037 -2.179948 0.158971 10 6 0 -0.854712 0.132941 -0.877217 11 6 0 -1.735358 1.335308 -0.696313 12 6 0 -2.360617 1.019685 0.716487 13 6 0 -2.813717 -0.446493 0.983505 14 6 0 -1.939595 -1.595855 0.340823 15 6 0 -1.672844 -0.970902 -0.982584 16 1 0 -1.201794 2.297820 -0.680843 17 1 0 -1.610276 1.294854 1.481152 18 1 0 -2.842036 -0.610928 2.074167 19 1 0 -1.034077 -1.779583 0.943909 20 1 0 3.346089 -1.074985 -1.143637 21 1 0 2.705470 -0.381065 1.789452 22 1 0 2.964003 2.037662 1.112266 23 1 0 0.645236 1.364194 1.282718 24 1 0 -2.504622 -2.538236 0.299902 25 1 0 -3.848613 -0.566651 0.615275 26 1 0 -3.226569 1.687184 0.864738 27 1 0 -2.525125 1.419750 -1.461977 28 1 0 0.784524 2.224809 -0.261694 29 1 0 -2.471245 -1.021587 -1.714834 30 1 0 0.853925 -1.877379 -1.172599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349939 0.000000 3 C 2.502040 1.508185 0.000000 4 C 2.858205 2.541148 1.535873 0.000000 5 C 2.521544 2.875314 2.530091 1.533511 0.000000 6 C 1.497065 2.513640 2.986562 2.518194 1.536049 7 H 3.142868 2.942072 2.173925 1.107439 2.171546 8 H 3.463378 3.933274 3.492000 2.180325 1.104574 9 H 2.145126 3.318341 3.915060 3.473197 2.177627 10 C 2.428117 1.459157 2.548060 3.876785 4.325776 11 C 3.818121 2.601207 2.992398 4.495577 5.287770 12 C 4.384103 3.246462 3.497278 5.006030 5.601825 13 C 4.438690 3.670345 4.342704 5.739123 5.950647 14 C 3.412279 3.088846 4.198320 5.395771 5.296908 15 C 2.964279 2.509547 3.795922 5.041588 5.189666 16 H 4.135690 2.818979 2.678849 4.104269 5.169898 17 H 4.266870 3.111405 2.965308 4.377571 4.986667 18 H 4.953156 4.257926 4.735955 6.027862 6.121464 19 H 2.907842 2.797559 3.807268 4.802304 4.482522 20 H 2.131392 3.128717 3.565706 2.895336 2.180382 21 H 2.902087 3.139070 2.780829 2.173973 1.106883 22 H 3.911608 3.474697 2.176360 1.104981 2.179393 23 H 3.131412 2.134718 1.110231 2.178080 2.926368 24 H 4.182671 4.081424 5.265324 6.395493 6.149885 25 H 5.295181 4.550694 5.297971 6.737567 6.990573 26 H 5.463865 4.283369 4.380625 5.888335 6.601944 27 H 4.583625 3.491295 4.016218 5.475857 6.276257 28 H 3.300449 2.155967 1.109052 2.171438 3.474532 29 H 3.891594 3.452180 4.698133 5.974271 6.202274 30 H 1.089750 2.128591 3.500717 3.939646 3.487466 6 7 8 9 10 6 C 0.000000 7 H 2.764804 0.000000 8 H 2.180556 2.521366 0.000000 9 H 1.108315 3.814892 2.580844 0.000000 10 C 3.840331 4.192339 5.391526 4.514306 0.000000 11 C 5.114002 4.819680 6.340469 5.865120 1.501316 12 C 5.597155 5.618414 6.683003 6.166313 2.365155 13 C 5.697356 6.417977 7.045036 6.009571 2.763283 14 C 4.700434 5.997710 6.365372 4.859293 2.376832 15 C 4.443812 5.395597 6.254350 4.847966 1.378010 16 H 5.236280 4.344639 6.147188 6.117614 2.201302 17 H 5.254964 5.130999 6.026484 5.830463 2.735475 18 H 6.035312 6.842999 7.176341 6.235653 3.635033 19 H 3.970138 5.511857 5.515725 4.013046 2.646964 20 H 1.111091 2.702517 2.439908 1.770312 4.379132 21 H 2.174917 3.088748 1.770301 2.434188 4.477747 22 H 3.483056 1.770215 2.497464 4.324799 4.708353 23 H 3.597167 3.074485 3.886863 4.338497 2.903644 24 H 5.415017 6.979709 7.178982 5.399403 3.353058 25 H 6.635437 7.343741 8.090196 6.935354 3.417661 26 H 6.671828 6.470993 7.663615 7.263310 3.328030 27 H 5.958385 5.672646 7.317629 6.694168 2.188173 28 H 3.892670 2.411117 4.320983 4.896347 2.727980 29 H 5.383362 6.221724 7.251175 5.787907 2.155856 30 H 2.192170 4.132496 4.341283 2.444138 2.654822 11 12 13 14 15 11 C 0.000000 12 C 1.576886 0.000000 13 C 2.675717 1.557651 0.000000 14 C 3.115940 2.675712 1.580558 0.000000 15 C 2.324750 2.705977 2.332831 1.487659 0.000000 16 H 1.100618 2.220142 3.591602 4.092537 3.316245 17 H 2.181430 1.106093 2.174445 3.124900 3.347769 18 H 3.562040 2.175766 1.103351 2.188370 3.292464 19 H 3.589522 3.106015 2.223919 1.103373 2.184803 20 H 5.641872 6.357216 6.546980 5.514833 5.022595 21 H 5.370840 5.364568 5.578105 5.015064 5.215527 22 H 5.084118 5.435485 6.290441 6.151654 5.911024 23 H 3.095905 3.078060 3.915670 4.041090 3.994717 24 H 4.072905 3.585120 2.222215 1.099551 2.189329 25 H 3.131063 2.177347 1.105007 2.186077 2.729568 26 H 2.187329 1.103361 2.176495 3.564987 3.590554 27 H 1.103224 2.220995 3.089746 3.561854 2.582909 28 H 2.707381 3.507289 4.651206 4.730890 4.095230 29 H 2.670930 3.176531 2.780118 2.199582 1.084529 30 H 4.153624 4.721748 4.488632 3.189586 2.691165 16 17 18 19 20 16 H 0.000000 17 H 2.418061 0.000000 18 H 4.329121 2.345401 0.000000 19 H 4.392398 3.173767 2.431451 0.000000 20 H 5.680953 6.088613 6.990172 4.903077 0.000000 21 H 5.342798 4.639980 5.559561 4.081055 3.081384 22 H 4.542773 4.648857 6.453710 5.530312 3.863115 23 H 2.852849 2.265286 4.085164 3.580254 4.373946 24 H 5.103593 4.109475 2.641284 1.775613 6.201268 25 H 4.109838 3.037284 1.772998 3.082340 7.424009 26 H 2.619429 1.773779 2.625243 4.102653 7.406955 27 H 1.769854 3.084567 4.090037 4.271679 6.387190 28 H 2.031373 3.104415 5.162324 4.560257 4.269435 29 H 3.701230 4.039987 3.829185 3.115915 5.845553 30 H 4.679753 4.814327 5.079913 2.837908 2.618312 21 22 23 24 25 21 H 0.000000 22 H 2.525007 0.000000 23 H 2.747230 2.420598 0.000000 24 H 5.832427 7.176673 5.110430 0.000000 25 H 6.661016 7.310348 4.936428 2.406848 0.000000 26 H 6.349948 6.205424 3.907672 4.323705 2.351370 27 H 6.416685 6.094183 4.193760 4.332469 3.164235 28 H 3.832468 2.583199 1.773490 5.815537 5.479716 29 H 6.284001 6.847877 4.938595 2.522003 2.744725 30 H 3.800121 5.000058 4.071846 3.726235 5.198881 26 27 28 29 30 26 H 0.000000 27 H 2.444821 0.000000 28 H 4.200804 3.611451 0.000000 29 H 3.816038 2.454988 4.821902 0.000000 30 H 5.788548 4.729987 4.202679 3.476083 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 1.235942 -1.152794 -0.521084 2 6 0 0.528489 -0.004633 -0.461329 3 6 0 1.132757 1.283743 0.038240 4 6 0 2.663903 1.231395 0.146677 5 6 0 3.126860 -0.092555 0.766744 6 6 0 2.667301 -1.274713 -0.099716 7 1 0 3.111575 1.346195 -0.859718 8 1 0 4.225907 -0.103218 0.876587 9 1 0 2.820023 -2.225027 0.449775 10 6 0 -0.861440 0.008741 -0.905242 11 6 0 -1.706920 1.249351 -0.904891 12 6 0 -2.326028 1.170976 0.543258 13 6 0 -2.816342 -0.223727 1.033842 14 6 0 -1.980680 -1.482230 0.569083 15 6 0 -1.710536 -1.074370 -0.835837 16 1 0 -1.147066 2.187280 -1.039842 17 1 0 -1.560609 1.537970 1.252406 18 1 0 -2.837937 -0.218982 2.136972 19 1 0 -1.074380 -1.597663 1.187733 20 1 0 3.301742 -1.345480 -1.009111 21 1 0 2.710562 -0.194193 1.787311 22 1 0 3.028262 2.084517 0.747018 23 1 0 0.693796 1.511612 1.032222 24 1 0 -2.571695 -2.403253 0.675996 25 1 0 -3.857872 -0.368966 0.694488 26 1 0 -3.171804 1.877798 0.592967 27 1 0 -2.501910 1.238586 -1.669730 28 1 0 0.840713 2.122214 -0.626346 29 1 0 -2.517513 -1.213281 -1.546959 30 1 0 0.788372 -2.071204 -0.900241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7946724 0.6167796 0.5434197 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.335591191886 -2.178465754961 -0.984706173659 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 0.998698597041 -0.008755759407 -0.871785261379 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 2.140601003653 2.425922835814 0.072262597986 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 5.034047195832 2.326999778682 0.277178689812 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 5.908909649242 -0.174903255796 1.448936911126 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 5.040468325701 -2.408858995480 -0.188436009657 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 H7 Shell 7 S 6 bf 25 - 25 5.880025143545 2.543938979285 -1.624632142837 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 H8 Shell 8 S 6 bf 26 - 26 7.985807348616 -0.195053668806 1.656509696515 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 H9 Shell 9 S 6 bf 27 - 27 5.329070548399 -4.204692510142 0.849951862015 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 C10 Shell 10 SP 6 bf 28 - 31 -1.627885926841 0.016518310308 -1.710659339595 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 32 - 35 -3.225611748444 2.360931568753 -1.709995511883 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 36 - 39 -4.395555790727 2.212823034537 1.026608122831 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 C13 Shell 13 SP 6 bf 40 - 43 -5.322115177186 -0.422782590902 1.953678877384 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 C14 Shell 14 SP 6 bf 44 - 47 -3.742942591682 -2.801009018836 1.075411794969 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 C15 Shell 15 SP 6 bf 48 - 51 -3.232444640822 -2.030265899308 -1.579502905709 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 H16 Shell 16 S 6 bf 52 - 52 -2.167639668590 4.133359764969 -1.965016458344 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 -2.949124010402 2.906342739744 2.366703946051 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 -5.362924085744 -0.413815162059 4.038292267331 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 -2.030283458542 -3.019145532804 2.244489285248 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 6.239388959024 -2.542589635730 -1.906942527005 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 5.122220082545 -0.366971212660 3.377527604021 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 5.722585769636 3.939165990714 1.411658699490 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 1.311084471823 2.856531950903 1.950617601033 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 -4.859798389291 -4.541490372933 1.277446460983 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 -7.290322115721 -0.697244813808 1.312392224839 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 -5.993841539892 3.548523169894 1.120544788429 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 -4.727924346450 2.340588236768 -3.155332618685 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 1.588717131520 4.010402934216 -1.183621858908 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 -4.757410127700 -2.292768211958 -2.923329781199 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 1.489807761299 -3.914008166019 -1.701209802327 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 412.5722464841 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=921289. 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) = 0.659962003185E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0015 ********************************************************************** 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 -- -1.09759 -1.06613 -0.96968 -0.95948 -0.93281 Alpha occ. eigenvalues -- -0.90323 -0.80248 -0.77401 -0.75601 -0.73127 Alpha occ. eigenvalues -- -0.68514 -0.63210 -0.59727 -0.55794 -0.55728 Alpha occ. eigenvalues -- -0.55001 -0.53377 -0.52702 -0.51312 -0.49952 Alpha occ. eigenvalues -- -0.47970 -0.47599 -0.46936 -0.45454 -0.44842 Alpha occ. eigenvalues -- -0.43532 -0.42806 -0.41795 -0.41095 -0.40692 Alpha occ. eigenvalues -- -0.39783 -0.35430 -0.28087 Alpha virt. eigenvalues -- 0.00650 0.07683 0.13946 0.14600 0.15019 Alpha virt. eigenvalues -- 0.15377 0.15561 0.16846 0.17299 0.17826 Alpha virt. eigenvalues -- 0.18320 0.18912 0.19580 0.20453 0.20945 Alpha virt. eigenvalues -- 0.21197 0.21407 0.21683 0.22295 0.22550 Alpha virt. eigenvalues -- 0.22578 0.23025 0.23213 0.23530 0.23654 Alpha virt. eigenvalues -- 0.23719 0.23960 0.24117 0.24190 0.24483 Alpha virt. eigenvalues -- 0.24601 0.25063 0.25273 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09759 -1.06613 -0.96968 -0.95948 -0.93281 1 1 C 1S 0.17166 0.27720 0.02160 0.38048 0.17035 2 1PX -0.03144 0.06570 0.12589 -0.07531 0.11309 3 1PY 0.06118 0.07674 -0.08477 0.04281 -0.06753 4 1PZ 0.01148 0.03747 0.02718 -0.01095 0.01641 5 2 C 1S 0.27879 0.23281 -0.28610 0.29886 -0.09075 6 1PX -0.04644 0.13400 0.06737 -0.02490 -0.01053 7 1PY -0.00343 -0.00407 -0.08904 -0.18988 -0.10053 8 1PZ 0.00098 0.03101 0.01367 -0.04734 -0.03378 9 3 C 1S 0.19219 0.29506 -0.26300 -0.16538 -0.32380 10 1PX -0.01547 0.07699 0.07986 -0.08883 -0.04919 11 1PY -0.04470 -0.06247 0.02114 -0.08299 -0.01748 12 1PZ -0.01374 -0.00220 0.03682 -0.03568 -0.00539 13 4 C 1S 0.13061 0.35711 0.02306 -0.30633 -0.24662 14 1PX -0.03303 -0.04076 0.09164 0.00425 0.08771 15 1PY -0.02587 -0.07911 -0.06625 -0.00903 -0.06963 16 1PZ 0.00075 0.01323 0.02932 -0.02385 0.01075 17 5 C 1S 0.11369 0.36615 0.25190 -0.17222 0.11755 18 1PX -0.02789 -0.06158 0.00778 -0.00956 0.01279 19 1PY 0.00702 0.01183 -0.05651 -0.09797 -0.14776 20 1PZ -0.02353 -0.06709 -0.02694 -0.00312 -0.02251 21 6 C 1S 0.10933 0.33695 0.28020 0.11847 0.36063 22 1PX -0.02574 -0.03409 0.02983 -0.10071 -0.00775 23 1PY 0.03100 0.08310 0.01859 -0.04574 -0.02456 24 1PZ 0.00360 0.02102 0.02932 -0.04958 0.00198 25 7 H 1S 0.05370 0.14798 0.01281 -0.12592 -0.09982 26 8 H 1S 0.03913 0.13737 0.11809 -0.08309 0.05993 27 9 H 1S 0.03820 0.12360 0.12821 0.05499 0.17414 28 10 C 1S 0.38530 -0.09216 -0.25395 0.19646 0.05072 29 1PX -0.05878 0.11876 -0.08178 0.09530 -0.06692 30 1PY -0.00820 0.00806 -0.10701 -0.15282 0.10014 31 1PZ 0.06507 -0.00626 -0.00335 0.02178 -0.03129 32 11 C 1S 0.31559 -0.13832 -0.25592 -0.20121 0.31841 33 1PX 0.01916 0.02128 -0.07258 0.05308 -0.03406 34 1PY -0.08612 0.04028 0.01026 -0.05774 0.01474 35 1PZ 0.05883 -0.02761 0.01033 -0.06179 0.03542 36 12 C 1S 0.29151 -0.16001 0.00917 -0.31668 0.25014 37 1PX 0.03005 0.00009 -0.06954 0.00913 0.02333 38 1PY -0.06221 0.03924 -0.08212 -0.01583 0.06110 39 1PZ -0.04687 0.01922 0.08606 0.00956 -0.07436 40 13 C 1S 0.27531 -0.17570 0.31613 -0.14928 -0.09525 41 1PX 0.05742 -0.02699 0.01412 0.01422 -0.01594 42 1PY 0.00589 -0.00075 -0.07573 -0.10267 0.13644 43 1PZ -0.05864 0.03194 -0.00313 -0.00503 -0.00768 44 14 C 1S 0.28138 -0.16337 0.34641 0.12342 -0.30718 45 1PX 0.00247 0.01480 -0.05317 0.05192 0.01117 46 1PY 0.08632 -0.04667 0.03307 -0.02086 0.00443 47 1PZ -0.05206 0.02455 0.01163 -0.05971 0.01022 48 15 C 1S 0.32562 -0.16223 0.09730 0.21001 -0.12823 49 1PX 0.03021 0.01754 -0.08415 0.07463 0.02361 50 1PY 0.10014 -0.03851 -0.08701 0.00940 0.07079 51 1PZ 0.07641 -0.04061 0.10252 0.02542 -0.09321 52 16 H 1S 0.11818 -0.03493 -0.14003 -0.10295 0.13272 53 17 H 1S 0.12545 -0.05753 -0.01163 -0.14279 0.10189 54 18 H 1S 0.10084 -0.06614 0.14355 -0.07220 -0.04698 55 19 H 1S 0.11690 -0.05635 0.13363 0.06770 -0.13039 56 20 H 1S 0.04208 0.13451 0.12186 0.04586 0.15913 57 21 H 1S 0.04849 0.15061 0.10145 -0.07300 0.04563 58 22 H 1S 0.04721 0.13336 0.00761 -0.14940 -0.12234 59 23 H 1S 0.08715 0.11148 -0.11587 -0.08625 -0.13629 60 24 H 1S 0.09425 -0.05967 0.15964 0.04806 -0.14496 61 25 H 1S 0.11133 -0.07428 0.14378 -0.06811 -0.04324 62 26 H 1S 0.10576 -0.06217 0.00726 -0.15428 0.12436 63 27 H 1S 0.12246 -0.06242 -0.09237 -0.08740 0.14392 64 28 H 1S 0.08547 0.10183 -0.14063 -0.08849 -0.13754 65 29 H 1S 0.11612 -0.06716 0.04763 0.06100 -0.04184 66 30 H 1S 0.06608 0.07920 0.01663 0.17784 0.07821 6 7 8 9 10 O O O O O Eigenvalues -- -0.90323 -0.80248 -0.77401 -0.75601 -0.73127 1 1 C 1S -0.25717 -0.05274 0.29131 0.15777 0.04234 2 1PX 0.03287 0.21622 0.03332 -0.12510 0.04132 3 1PY -0.06287 -0.09910 -0.10515 0.06423 -0.04357 4 1PZ 0.00077 0.04004 -0.03745 -0.02092 -0.03161 5 2 C 1S -0.22835 -0.16339 -0.19041 0.09381 -0.03300 6 1PX -0.12456 0.09012 0.15300 0.05969 -0.04192 7 1PY 0.03488 0.19620 -0.19427 -0.14375 -0.01162 8 1PZ -0.02673 0.07252 -0.01616 -0.02497 -0.07005 9 3 C 1S -0.13920 0.29665 -0.06813 -0.21053 -0.07615 10 1PX 0.06817 -0.06865 0.23320 0.03800 0.07079 11 1PY 0.05458 0.08827 0.08307 -0.07479 0.02715 12 1PZ 0.02468 -0.00228 0.02337 -0.02268 -0.04711 13 4 C 1S 0.15891 -0.15594 0.33329 0.07842 0.13231 14 1PX 0.09525 -0.16952 0.00320 0.11483 0.04456 15 1PY -0.03534 0.06223 0.14993 -0.04411 0.06186 16 1PZ 0.04187 -0.06172 -0.07171 0.03147 -0.05110 17 5 C 1S 0.26025 -0.22303 -0.30831 0.09792 -0.10600 18 1PX 0.04000 -0.05375 -0.07330 0.02043 -0.00733 19 1PY 0.03885 -0.15237 0.15071 0.11221 0.04365 20 1PZ 0.00928 -0.05970 -0.09936 0.03785 -0.06601 21 6 C 1S 0.00155 0.29697 -0.01912 -0.19994 0.04873 22 1PX 0.11118 -0.00442 -0.17997 -0.07073 -0.02292 23 1PY 0.04253 -0.11408 -0.07431 0.08004 -0.04150 24 1PZ 0.06376 -0.05337 -0.15304 0.00990 -0.06730 25 7 H 1S 0.06988 -0.07171 0.19733 0.04149 0.10305 26 8 H 1S 0.13999 -0.13439 -0.18934 0.05815 -0.05704 27 9 H 1S 0.00676 0.17292 -0.03014 -0.13313 0.02201 28 10 C 1S 0.25179 -0.16268 -0.13539 -0.15197 0.15659 29 1PX -0.18775 -0.09750 -0.17059 0.10409 -0.03235 30 1PY -0.05642 0.13614 -0.11598 0.17174 0.13133 31 1PZ -0.04097 -0.02008 -0.05430 0.01120 -0.08411 32 11 C 1S 0.14972 0.20300 0.02888 0.30837 0.17409 33 1PX 0.04077 0.00995 -0.12499 -0.01721 0.08685 34 1PY -0.09271 0.07934 0.02075 0.16705 -0.07788 35 1PZ -0.08945 -0.06023 0.01648 -0.04914 -0.20752 36 12 C 1S -0.27871 -0.14572 0.12271 -0.06473 -0.35379 37 1PX 0.06691 0.06280 -0.02685 0.06799 -0.04879 38 1PY 0.02620 0.04027 0.05561 0.09061 -0.20680 39 1PZ -0.12101 -0.10513 -0.03301 -0.13688 -0.05539 40 13 C 1S -0.33401 -0.11396 -0.11505 -0.10982 0.36323 41 1PX 0.03103 0.03537 0.01011 0.05379 -0.15433 42 1PY -0.08670 -0.14048 0.06311 -0.15334 -0.11290 43 1PZ -0.05809 -0.02939 -0.05868 0.00391 0.10106 44 14 C 1S 0.03230 0.23960 -0.04698 0.30517 -0.15234 45 1PX 0.06254 -0.01827 0.02429 0.00840 -0.14563 46 1PY -0.02880 -0.07729 -0.01126 -0.13641 0.11876 47 1PZ -0.13034 0.00979 -0.10649 0.13655 0.13408 48 15 C 1S 0.34027 -0.01391 0.18224 -0.27364 -0.15816 49 1PX 0.02625 -0.11196 -0.04735 -0.02878 0.02172 50 1PY 0.08382 -0.08793 -0.01688 -0.12661 0.12945 51 1PZ -0.03301 0.06943 -0.04752 0.13628 -0.09269 52 16 H 1S 0.03806 0.14968 -0.01855 0.21512 0.07945 53 17 H 1S -0.14350 -0.06504 0.03653 -0.03920 -0.24760 54 18 H 1S -0.18543 -0.06955 -0.08704 -0.04854 0.22900 55 19 H 1S -0.00052 0.10319 -0.04294 0.19754 -0.10436 56 20 H 1S 0.00660 0.15851 0.00777 -0.12070 0.04955 57 21 H 1S 0.11105 -0.11061 -0.18477 0.05285 -0.08615 58 22 H 1S 0.08691 -0.09459 0.19679 0.04778 0.08161 59 23 H 1S -0.06139 0.15444 -0.06072 -0.12428 -0.08232 60 24 H 1S 0.00278 0.15207 -0.03016 0.21205 -0.07475 61 25 H 1S -0.15190 -0.05407 -0.05089 -0.06804 0.24311 62 26 H 1S -0.14997 -0.08273 0.08824 -0.02895 -0.22108 63 27 H 1S 0.08581 0.11047 0.06043 0.16450 0.12776 64 28 H 1S -0.05476 0.18929 -0.03906 -0.11415 -0.01085 65 29 H 1S 0.15299 0.02186 0.12463 -0.15600 -0.05754 66 30 H 1S -0.09328 -0.03217 0.18609 0.07318 0.03280 11 12 13 14 15 O O O O O Eigenvalues -- -0.68514 -0.63210 -0.59727 -0.55794 -0.55728 1 1 C 1S 0.13273 -0.20180 -0.00022 0.07315 0.09588 2 1PX -0.03925 0.06863 -0.16292 0.05515 0.05276 3 1PY 0.11892 0.34205 -0.14213 -0.00630 -0.11243 4 1PZ 0.03918 0.02788 -0.14852 -0.06179 -0.03669 5 2 C 1S 0.02036 0.23297 0.05858 -0.08365 0.01327 6 1PX 0.28839 0.10895 -0.17474 0.10961 -0.01554 7 1PY -0.04680 0.10563 -0.00767 0.01597 0.09827 8 1PZ 0.08772 -0.02447 -0.15580 -0.05583 0.02571 9 3 C 1S 0.11465 -0.11182 0.01080 0.00633 -0.04404 10 1PX -0.02571 0.03294 -0.12706 -0.03275 -0.13996 11 1PY -0.08331 -0.26147 0.20180 0.05021 -0.03295 12 1PZ 0.04672 -0.22096 -0.11990 -0.11571 -0.03571 13 4 C 1S -0.17500 0.06772 -0.02251 -0.04501 -0.00317 14 1PX -0.12151 0.07613 0.14146 0.03231 0.15794 15 1PY -0.13652 -0.11113 0.15889 -0.12797 -0.00722 16 1PZ 0.09019 -0.24390 -0.04138 -0.12000 0.01708 17 5 C 1S 0.14786 -0.08973 0.02388 0.05906 0.01574 18 1PX -0.05594 -0.00849 0.27152 0.05556 0.10733 19 1PY -0.01254 -0.03200 -0.02832 0.02236 0.10794 20 1PZ 0.12902 -0.29422 0.05575 -0.09864 0.01306 21 6 C 1S -0.16491 0.10036 -0.01050 -0.05011 -0.04243 22 1PX -0.12161 0.15821 0.18075 -0.04580 -0.08416 23 1PY 0.13255 0.14676 -0.15005 0.16718 -0.02371 24 1PZ 0.08582 -0.08739 -0.03298 -0.09907 -0.10228 25 7 H 1S -0.17228 0.18751 0.06584 0.05421 0.03167 26 8 H 1S 0.04170 -0.06770 0.19820 0.06089 0.08327 27 9 H 1S -0.13169 -0.05009 0.08887 -0.16322 -0.04985 28 10 C 1S -0.24118 -0.05225 -0.03288 -0.01574 -0.06912 29 1PX -0.16091 0.07854 0.25474 -0.08770 0.01384 30 1PY -0.04006 0.02826 -0.04937 0.02327 0.27054 31 1PZ -0.09397 -0.00368 -0.06501 -0.13407 0.13932 32 11 C 1S 0.10262 -0.00210 -0.02187 -0.00032 -0.00148 33 1PX -0.15662 -0.05500 0.01422 0.24033 0.22326 34 1PY 0.06411 0.02730 0.23093 0.09485 -0.08350 35 1PZ -0.12618 -0.00185 -0.08152 -0.07046 0.27428 36 12 C 1S -0.08894 0.03685 -0.00325 -0.03274 0.01907 37 1PX -0.10972 -0.07261 -0.15359 0.27338 0.27716 38 1PY -0.03096 0.03766 0.17130 0.06657 -0.17206 39 1PZ -0.08970 -0.03777 0.03694 0.29862 -0.06642 40 13 C 1S 0.08252 -0.02541 -0.00354 0.00844 0.03509 41 1PX -0.14060 -0.05743 -0.22516 0.17001 0.07787 42 1PY -0.01657 0.00209 -0.01100 -0.00171 -0.07089 43 1PZ -0.06143 -0.07510 0.01164 0.37836 -0.25900 44 14 C 1S -0.11986 0.01062 -0.02052 -0.03247 -0.01748 45 1PX -0.13813 -0.08082 -0.12529 0.04386 -0.23063 46 1PY 0.03352 -0.04202 -0.16594 -0.03239 0.16640 47 1PZ -0.14660 -0.09476 -0.12166 0.11174 -0.21493 48 15 C 1S 0.20328 0.06888 0.10681 0.11930 -0.01807 49 1PX -0.21324 -0.12799 -0.09721 -0.06215 -0.27484 50 1PY -0.06330 -0.07994 -0.19484 -0.02919 -0.08267 51 1PZ -0.13579 -0.02269 -0.11200 -0.22094 0.12963 52 16 H 1S 0.04446 -0.01139 0.14757 0.15670 0.00666 53 17 H 1S -0.12922 -0.03318 -0.01562 0.26434 0.07353 54 18 H 1S 0.00095 -0.06096 0.00876 0.27170 -0.16722 55 19 H 1S -0.17576 -0.07345 -0.10581 0.05420 -0.23111 56 20 H 1S -0.16937 0.14513 0.09095 0.00653 0.00579 57 21 H 1S 0.15462 -0.21613 -0.02032 -0.05140 -0.01885 58 22 H 1S -0.14204 -0.09454 0.08887 -0.13033 0.03784 59 23 H 1S 0.06822 -0.22855 -0.00575 -0.03952 -0.00449 60 24 H 1S -0.03680 0.05037 0.12165 -0.00597 -0.03576 61 25 H 1S 0.13722 0.04025 0.14353 -0.18690 0.02699 62 26 H 1S -0.00303 0.06965 0.15530 -0.12748 -0.22225 63 27 H 1S 0.17717 0.02900 0.02603 -0.08273 -0.24105 64 28 H 1S 0.00098 -0.10276 0.18725 0.09782 0.00583 65 29 H 1S 0.25704 0.11287 0.17287 0.19003 0.07117 66 30 H 1S 0.00434 -0.30536 0.15661 0.04339 0.09914 16 17 18 19 20 O O O O O Eigenvalues -- -0.55001 -0.53377 -0.52702 -0.51312 -0.49952 1 1 C 1S 0.06592 -0.09198 0.00752 -0.00473 -0.00644 2 1PX -0.11446 -0.12258 -0.00964 0.13903 0.17993 3 1PY -0.01871 0.16667 -0.01167 -0.14570 -0.23995 4 1PZ -0.11942 0.10795 0.08309 -0.00744 0.02004 5 2 C 1S -0.06549 0.10949 -0.01903 -0.12864 0.06888 6 1PX 0.11587 -0.00308 0.01470 -0.16806 -0.03992 7 1PY -0.06158 -0.12604 -0.00205 0.03781 0.36506 8 1PZ -0.03460 0.09854 -0.08515 -0.03010 0.06974 9 3 C 1S 0.10830 -0.06808 -0.02509 -0.01034 -0.00361 10 1PX -0.04214 -0.00615 0.16903 0.03339 -0.18467 11 1PY 0.17573 -0.04507 0.10982 0.06745 -0.26813 12 1PZ -0.18560 0.13217 -0.40073 0.02241 -0.16513 13 4 C 1S -0.09766 0.04291 0.01826 0.01526 0.02630 14 1PX 0.01496 0.04458 -0.10797 -0.05668 0.18234 15 1PY -0.04119 0.18131 0.10769 -0.26740 -0.11349 16 1PZ -0.23595 0.09492 -0.29066 -0.00605 0.01624 17 5 C 1S 0.07294 -0.08056 0.01790 0.06542 -0.00476 18 1PX 0.29754 -0.00603 -0.16497 -0.24937 0.00161 19 1PY -0.07436 -0.06531 -0.24770 0.08580 0.23507 20 1PZ -0.10566 0.04235 0.18758 -0.15374 0.10835 21 6 C 1S -0.07421 0.06139 -0.00943 0.01168 -0.02976 22 1PX 0.14460 0.12638 -0.15374 -0.12727 -0.21150 23 1PY 0.12406 -0.15002 -0.06468 0.22879 -0.20119 24 1PZ -0.10876 0.12796 0.41098 -0.07495 -0.05257 25 7 H 1S 0.10484 -0.01521 0.16846 -0.02396 0.04647 26 8 H 1S 0.23950 -0.04165 -0.09551 -0.16227 0.00528 27 9 H 1S -0.13508 0.17966 0.16791 -0.17776 0.07332 28 10 C 1S -0.12137 -0.17462 0.01208 0.05247 -0.04187 29 1PX -0.11132 0.10795 0.01214 0.11342 0.07958 30 1PY -0.12746 -0.14715 0.03822 -0.13033 0.08740 31 1PZ 0.05017 0.12146 -0.00577 0.08418 0.00579 32 11 C 1S 0.01716 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V V V V Eigenvalues -- 0.23213 0.23530 0.23654 0.23719 0.23960 1 1 C 1S 0.03098 0.25493 0.03810 -0.05269 0.07429 2 1PX 0.00264 -0.04121 -0.03341 0.02846 -0.00806 3 1PY 0.09291 0.15448 -0.06602 -0.00959 -0.00044 4 1PZ 0.01898 -0.00084 -0.03317 0.01636 0.00649 5 2 C 1S 0.01215 -0.22452 -0.00379 0.02125 0.00565 6 1PX -0.08112 -0.17595 -0.00523 0.04987 -0.06756 7 1PY 0.09241 0.12434 -0.03106 -0.01995 0.04900 8 1PZ -0.00301 0.00432 0.01810 -0.02400 -0.01462 9 3 C 1S -0.20928 0.02790 0.01342 0.10069 -0.02124 10 1PX 0.08770 0.03026 0.00144 -0.03965 0.02387 11 1PY -0.10741 -0.11280 0.02216 0.03475 -0.03294 12 1PZ -0.03138 -0.00182 -0.09236 0.14305 0.05492 13 4 C 1S 0.05768 0.00270 0.03654 -0.09339 -0.00817 14 1PX -0.01360 0.04099 0.02148 -0.02076 0.00682 15 1PY 0.06946 0.06181 0.01703 -0.06197 -0.00237 16 1PZ 0.03918 0.03299 0.00275 -0.03079 -0.01991 17 5 C 1S -0.00878 0.02130 0.02221 -0.00258 -0.00284 18 1PX 0.03270 -0.01885 -0.02289 0.01252 -0.01304 19 1PY -0.00658 -0.03190 -0.00637 0.02066 -0.00069 20 1PZ -0.06299 -0.06636 0.05527 -0.01570 -0.00786 21 6 C 1S -0.02333 -0.20497 0.03617 -0.01212 -0.05259 22 1PX -0.00890 -0.01193 0.02141 -0.01387 0.01025 23 1PY -0.04384 0.00166 0.01299 0.00715 0.01856 24 1PZ 0.03867 0.07365 -0.03433 0.01524 0.01177 25 7 H 1S -0.01195 0.00236 -0.02737 0.04822 -0.01432 26 8 H 1S -0.01918 -0.00053 0.00504 -0.01098 0.01128 27 9 H 1S -0.03532 0.10159 0.00251 0.00554 0.04063 28 10 C 1S 0.07227 -0.26253 -0.10548 0.08651 -0.06075 29 1PX -0.17518 0.26645 0.08952 -0.03637 -0.02882 30 1PY -0.04233 0.15121 0.13917 -0.12526 -0.02086 31 1PZ -0.04263 -0.03082 -0.00681 0.02296 -0.00608 32 11 C 1S -0.36409 0.08875 -0.12862 0.26322 0.08750 33 1PX 0.19523 -0.03402 -0.02160 0.02910 0.00404 34 1PY -0.01294 -0.13264 -0.12088 0.18505 0.03004 35 1PZ 0.26104 0.01147 0.01689 -0.03456 0.00748 36 12 C 1S -0.14561 -0.19840 0.26003 -0.16846 -0.21977 37 1PX -0.11887 -0.02690 -0.03674 -0.13782 0.01559 38 1PY -0.07376 -0.05603 0.10422 -0.16632 -0.10036 39 1PZ -0.17752 -0.06711 0.11506 -0.03031 -0.07516 40 13 C 1S -0.09682 0.06047 -0.38949 -0.34513 -0.04836 41 1PX 0.10854 0.09460 0.23320 0.22262 -0.00283 42 1PY 0.05385 0.03416 0.00886 0.01925 0.12791 43 1PZ 0.04067 0.07731 -0.11597 -0.07922 -0.02046 44 14 C 1S 0.00496 -0.16727 0.08695 -0.09573 0.48344 45 1PX 0.03130 -0.20999 -0.14556 -0.03575 0.00737 46 1PY 0.07066 -0.08979 -0.08831 0.13181 -0.23087 47 1PZ 0.00511 -0.02472 0.04368 -0.02318 0.09128 48 15 C 1S -0.04794 0.32043 0.11074 -0.02357 -0.16508 49 1PX -0.11344 0.11095 0.12419 -0.13869 0.16481 50 1PY -0.11719 0.21300 0.10658 -0.11106 0.08959 51 1PZ -0.04958 0.02686 0.01096 -0.05146 0.00327 52 16 H 1S 0.14671 0.04003 0.18738 -0.30592 -0.08494 53 17 H 1S 0.25507 0.18988 -0.24729 0.25553 0.19430 54 18 H 1S 0.02023 -0.11627 0.33481 0.26075 0.05057 55 19 H 1S -0.02977 0.27718 0.01674 0.09907 -0.37950 56 20 H 1S 0.04700 0.18934 -0.05576 0.02360 0.03686 57 21 H 1S 0.06547 0.02539 -0.06618 0.02108 0.00316 58 22 H 1S -0.10316 -0.06458 -0.04017 0.11999 0.01439 59 23 H 1S 0.18090 -0.00725 0.08133 -0.21200 -0.03029 60 24 H 1S 0.06071 -0.05172 -0.19793 0.12723 -0.46071 61 25 H 1S 0.16059 0.05754 0.40307 0.36151 0.03918 62 26 H 1S 0.03887 0.13724 -0.24577 0.09181 0.18960 63 27 H 1S 0.50925 -0.07708 0.07444 -0.16175 -0.05906 64 28 H 1S 0.18016 0.04915 -0.09056 0.01563 0.07405 65 29 H 1S -0.10897 -0.12720 0.00951 -0.12251 0.25632 66 30 H 1S 0.06040 -0.09784 -0.10168 0.04623 -0.05129 61 62 63 64 65 V V V V V Eigenvalues -- 0.24117 0.24190 0.24483 0.24601 0.25063 1 1 C 1S 0.04967 -0.12000 0.05763 -0.13184 0.09334 2 1PX 0.02116 0.16786 0.03477 0.06900 0.00078 3 1PY -0.20595 0.18654 -0.30418 0.26614 -0.07976 4 1PZ -0.04130 0.07497 -0.06029 0.10671 -0.02420 5 2 C 1S 0.10552 0.00284 0.12753 -0.06778 0.09204 6 1PX 0.05101 -0.06198 0.13516 -0.06180 -0.08311 7 1PY -0.02828 -0.01517 -0.04658 0.00422 0.06592 8 1PZ 0.01830 -0.00013 0.01417 -0.03680 -0.01967 9 3 C 1S -0.01019 -0.20034 -0.11276 -0.10517 -0.04894 10 1PX 0.07138 0.08991 -0.06072 -0.02997 0.04854 11 1PY 0.05369 -0.11985 0.01648 -0.14752 0.01189 12 1PZ -0.01160 -0.13585 0.03311 0.02958 0.02281 13 4 C 1S -0.33121 -0.12211 0.36600 0.19879 -0.03548 14 1PX -0.14974 -0.10380 0.10666 0.03487 -0.00962 15 1PY -0.09180 0.00027 0.09822 0.16027 -0.02570 16 1PZ 0.03276 0.20156 -0.08436 -0.13652 -0.00179 17 5 C 1S 0.36214 -0.11916 -0.08235 0.39893 -0.02772 18 1PX 0.10670 0.06217 -0.01776 0.06588 -0.01806 19 1PY 0.01283 -0.01845 -0.10988 -0.07681 0.01123 20 1PZ 0.13211 -0.24489 0.01073 0.22026 -0.01076 21 6 C 1S -0.25014 -0.26014 -0.30559 -0.03665 -0.03616 22 1PX -0.09405 -0.10696 -0.09196 -0.04016 0.02978 23 1PY 0.11195 0.02317 0.23417 -0.08682 0.02641 24 1PZ -0.00634 0.13598 0.03814 -0.10816 0.02155 25 7 H 1S 0.29247 0.25162 -0.34238 -0.24341 0.02299 26 8 H 1S -0.32476 0.02423 0.06386 -0.29413 0.02901 27 9 H 1S 0.25023 0.11732 0.33003 0.01655 0.02673 28 10 C 1S 0.01945 -0.02714 0.07909 -0.02165 -0.02097 29 1PX -0.03621 -0.01905 -0.03424 -0.00418 -0.18126 30 1PY 0.01787 -0.03752 -0.04458 -0.02724 -0.04905 31 1PZ -0.00641 -0.00209 0.01900 -0.00010 -0.07599 32 11 C 1S -0.08615 0.12809 0.04584 0.09111 -0.01987 33 1PX 0.00997 0.00420 -0.00096 0.00678 0.02575 34 1PY -0.01362 0.05381 0.06292 0.03861 0.03214 35 1PZ 0.03456 -0.07535 -0.02873 -0.03712 0.02399 36 12 C 1S 0.00025 0.15074 0.03540 0.02993 -0.00113 37 1PX 0.00747 0.03032 0.00445 -0.00086 -0.02424 38 1PY 0.00604 0.05156 0.00202 0.00430 -0.00734 39 1PZ -0.01934 0.10782 0.02485 0.03378 -0.00506 40 13 C 1S 0.02866 -0.05724 -0.01224 -0.02397 -0.01893 41 1PX -0.02053 -0.01003 -0.01290 0.00987 0.04947 42 1PY 0.00315 -0.03385 -0.01590 -0.01272 -0.02406 43 1PZ 0.00670 -0.04242 -0.01409 -0.00739 0.01754 44 14 C 1S 0.01509 0.03171 -0.00152 -0.02413 -0.21896 45 1PX 0.03025 0.02707 0.04564 -0.02534 -0.17440 46 1PY 0.00217 0.00144 0.03250 0.00759 0.06269 47 1PZ 0.01695 0.01121 0.00569 -0.02380 -0.15528 48 15 C 1S 0.02553 -0.03130 -0.01484 -0.05483 -0.34230 49 1PX -0.03551 0.00516 -0.07668 0.04219 0.30474 50 1PY -0.02389 0.00753 -0.06457 0.01399 -0.02460 51 1PZ -0.02986 0.00671 -0.03782 0.04408 0.30944 52 16 H 1S 0.06378 -0.13201 -0.07791 -0.10003 -0.01791 53 17 H 1S 0.00281 -0.19372 -0.03890 -0.04044 0.01482 54 18 H 1S -0.02135 0.07261 0.01936 0.01976 -0.00578 55 19 H 1S -0.03541 -0.05081 -0.02860 0.03955 0.32197 56 20 H 1S 0.19680 0.29205 0.26429 -0.02051 0.02154 57 21 H 1S -0.30582 0.26920 0.02726 -0.39430 0.01741 58 22 H 1S 0.28556 -0.00237 -0.26600 -0.15234 0.03658 59 23 H 1S 0.02769 0.27691 0.03366 0.07048 0.02048 60 24 H 1S 0.00707 -0.00888 0.04283 0.00694 0.09227 61 25 H 1S -0.03011 0.01703 -0.00614 0.01759 0.03541 62 26 H 1S 0.00036 -0.09318 -0.01875 -0.01821 -0.00960 63 27 H 1S 0.07885 -0.11269 -0.03868 -0.07019 0.02583 64 28 H 1S -0.03357 0.15276 0.08028 0.17066 0.04210 65 29 H 1S -0.06415 0.03507 -0.06473 0.09410 0.59169 66 30 H 1S -0.20048 0.30511 -0.27403 0.33860 -0.13987 66 V Eigenvalues -- 0.25273 1 1 C 1S -0.30148 2 1PX 0.27005 3 1PY 0.02800 4 1PZ 0.08793 5 2 C 1S 0.13589 6 1PX -0.02160 7 1PY -0.32441 8 1PZ -0.07893 9 3 C 1S 0.35286 10 1PX -0.12545 11 1PY 0.11134 12 1PZ 0.00964 13 4 C 1S 0.03021 14 1PX 0.09641 15 1PY 0.00438 16 1PZ 0.01620 17 5 C 1S -0.02988 18 1PX -0.02300 19 1PY -0.06027 20 1PZ -0.04184 21 6 C 1S -0.18907 22 1PX -0.06952 23 1PY 0.06536 24 1PZ 0.02461 25 7 H 1S -0.03401 26 8 H 1S 0.03243 27 9 H 1S 0.13864 28 10 C 1S -0.07254 29 1PX -0.06767 30 1PY 0.14316 31 1PZ -0.03450 32 11 C 1S -0.17317 33 1PX -0.00557 34 1PY -0.04948 35 1PZ 0.07279 36 12 C 1S -0.06708 37 1PX -0.01118 38 1PY -0.01905 39 1PZ -0.07208 40 13 C 1S 0.01556 41 1PX 0.01380 42 1PY 0.02558 43 1PZ 0.01964 44 14 C 1S -0.00507 45 1PX -0.04729 46 1PY -0.02211 47 1PZ -0.00156 48 15 C 1S 0.01597 49 1PX 0.10252 50 1PY 0.04737 51 1PZ 0.04368 52 16 H 1S 0.16395 53 17 H 1S 0.10030 54 18 H 1S -0.02504 55 19 H 1S 0.03019 56 20 H 1S 0.15403 57 21 H 1S 0.03941 58 22 H 1S -0.04211 59 23 H 1S -0.26879 60 24 H 1S -0.03130 61 25 H 1S 0.00523 62 26 H 1S 0.03654 63 27 H 1S 0.12777 64 28 H 1S -0.29658 65 29 H 1S 0.07332 66 30 H 1S 0.33458 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11433 2 1PX -0.01802 0.98931 3 1PY -0.05764 0.03058 1.04074 4 1PZ -0.02116 -0.00573 0.02263 1.04143 5 2 C 1S 0.32798 -0.25245 0.44579 0.02100 1.09126 6 1PX 0.27012 -0.00186 0.38128 -0.17383 -0.00477 7 1PY -0.42294 0.36900 -0.36171 -0.19712 0.01350 8 1PZ -0.01557 -0.20775 -0.19979 0.81591 0.00570 9 3 C 1S -0.00384 0.00044 -0.01527 -0.00691 0.23872 10 1PX -0.00053 0.00106 0.01433 0.01744 -0.18145 11 1PY 0.01401 -0.02172 0.02773 0.01907 -0.42587 12 1PZ 0.00210 0.01708 0.02725 -0.05516 -0.17004 13 4 C 1S -0.02148 -0.01203 -0.01494 0.00535 -0.00394 14 1PX 0.01156 -0.00826 0.02108 -0.01705 0.00942 15 1PY 0.01425 0.01683 -0.00283 0.00781 0.00858 16 1PZ -0.00468 -0.00973 -0.00093 -0.00371 0.00923 17 5 C 1S 0.00048 -0.00404 -0.00729 -0.00125 -0.02283 18 1PX 0.00990 0.01721 -0.00842 -0.00267 0.01124 19 1PY -0.00220 0.01131 0.01085 0.01273 -0.00077 20 1PZ -0.00415 0.01019 0.00460 -0.00639 0.01678 21 6 C 1S 0.23329 0.41252 -0.00882 0.13057 -0.00395 22 1PX -0.46871 -0.63679 0.04545 -0.23788 0.01551 23 1PY 0.05889 0.08556 0.08586 0.00733 -0.01031 24 1PZ -0.12611 -0.21505 -0.00203 0.08439 0.00475 25 7 H 1S 0.00062 0.00247 0.00544 -0.00809 -0.00112 26 8 H 1S 0.03655 0.05221 -0.00293 0.02206 0.00791 27 9 H 1S -0.00578 -0.01043 -0.01263 0.02605 0.03154 28 10 C 1S -0.02070 0.01528 -0.00502 0.00249 0.28902 29 1PX -0.01938 0.00683 -0.01068 -0.00288 0.44014 30 1PY 0.00250 0.01092 -0.01374 0.02339 0.00901 31 1PZ -0.00060 0.00259 -0.02997 0.00237 0.18020 32 11 C 1S 0.02144 -0.02391 0.01277 0.02445 -0.01402 33 1PX 0.02636 -0.02749 0.01294 0.03940 -0.02810 34 1PY -0.03097 0.03987 -0.01267 -0.05497 0.01165 35 1PZ -0.00117 0.01204 0.00819 -0.03126 -0.00358 36 12 C 1S -0.00053 -0.00186 0.00071 0.00557 -0.00177 37 1PX -0.00071 0.00355 0.00492 -0.01024 -0.00222 38 1PY 0.00082 0.00005 0.00051 -0.00045 -0.00290 39 1PZ 0.00208 -0.00201 -0.00392 0.00385 -0.00317 40 13 C 1S -0.00122 -0.00671 -0.00877 0.02270 -0.00134 41 1PX -0.00056 -0.00832 -0.01042 0.02728 0.00039 42 1PY -0.00124 0.01392 0.01339 -0.03974 0.00191 43 1PZ 0.00085 0.00723 0.00944 -0.02365 -0.00089 44 14 C 1S -0.00584 0.00706 0.00906 -0.01036 -0.00847 45 1PX -0.00619 0.00965 0.01317 -0.02397 -0.00851 46 1PY 0.00142 -0.00364 -0.00323 0.00965 0.00268 47 1PZ -0.00253 -0.00194 -0.00968 0.01188 0.00541 48 15 C 1S -0.01354 0.00200 -0.00574 0.01360 -0.01159 49 1PX -0.01781 -0.03753 -0.05085 0.13808 -0.03198 50 1PY 0.00833 0.06570 0.06199 -0.20442 0.00211 51 1PZ 0.00848 0.02852 0.03530 -0.10439 0.00163 52 16 H 1S 0.00356 0.00144 0.00784 -0.01215 -0.01172 53 17 H 1S 0.00052 0.00038 0.00141 -0.00215 0.00085 54 18 H 1S 0.00075 0.00471 0.00652 -0.01615 -0.00016 55 19 H 1S 0.00429 -0.00484 0.00329 -0.00389 0.00628 56 20 H 1S -0.00005 0.01199 0.00834 -0.03729 0.01562 57 21 H 1S -0.00229 -0.00175 0.00390 -0.00817 0.00095 58 22 H 1S 0.00882 0.00562 0.00282 -0.00177 0.03853 59 23 H 1S 0.01645 0.01851 0.04186 -0.09126 0.00055 60 24 H 1S 0.00032 0.00157 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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 0.855345 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.860276 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867620 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.878339 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859745 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872556 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 0.872305 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.874434 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.856796 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.862955 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.861546 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853855 Mulliken charges: 1 1 C -0.185805 2 C 0.014006 3 C -0.269725 4 C -0.245762 5 C -0.248306 6 C -0.252276 7 H 0.133266 8 H 0.122165 9 H 0.132228 10 C -0.019920 11 C -0.252084 12 C -0.247686 13 C -0.253629 14 C -0.222314 15 C -0.219049 16 H 0.133776 17 H 0.129312 18 H 0.127574 19 H 0.144655 20 H 0.139724 21 H 0.132380 22 H 0.121661 23 H 0.140255 24 H 0.127444 25 H 0.127695 26 H 0.125566 27 H 0.143204 28 H 0.137045 29 H 0.138454 30 H 0.146145 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039660 2 C 0.014006 3 C 0.007575 4 C 0.009166 5 C 0.006239 6 C 0.019676 10 C -0.019920 11 C 0.024895 12 C 0.007193 13 C 0.001640 14 C 0.049784 15 C -0.080595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3898 Y= 0.9287 Z= 1.1360 Tot= 1.5182 N-N= 4.125722464841D+02 E-N=-7.413180214240D+02 KE=-4.348233914232D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097586 -1.162037 2 O -1.066134 -1.131051 3 O -0.969676 -1.031016 4 O -0.959477 -1.018611 5 O -0.932813 -0.997634 6 O -0.903232 -0.959852 7 O -0.802482 -0.853435 8 O -0.774007 -0.824445 9 O -0.756010 -0.811702 10 O -0.731268 -0.790382 11 O -0.685141 -0.737688 12 O -0.632100 -0.683686 13 O -0.597274 -0.631215 14 O -0.557940 -0.604916 15 O -0.557278 -0.586003 16 O -0.550008 -0.597964 17 O -0.533773 -0.579792 18 O -0.527016 -0.575830 19 O -0.513118 -0.550376 20 O -0.499517 -0.512630 21 O -0.479698 -0.523761 22 O -0.475985 -0.515967 23 O -0.469361 -0.486177 24 O -0.454543 -0.487670 25 O -0.448423 -0.501047 26 O -0.435320 -0.480595 27 O -0.428060 -0.469511 28 O -0.417953 -0.484707 29 O -0.410953 -0.468774 30 O -0.406921 -0.451881 31 O -0.397832 -0.443787 32 O -0.354297 -0.425654 33 O -0.280872 -0.361374 34 V 0.006501 -0.330079 35 V 0.076830 -0.289288 36 V 0.139462 -0.230283 37 V 0.145997 -0.228648 38 V 0.150188 -0.221078 39 V 0.153767 -0.213904 40 V 0.155615 -0.221384 41 V 0.168461 -0.223714 42 V 0.172986 -0.227886 43 V 0.178255 -0.225785 44 V 0.183199 -0.238160 45 V 0.189120 -0.210555 46 V 0.195801 -0.244802 47 V 0.204529 -0.259722 48 V 0.209454 -0.263311 49 V 0.211967 -0.262112 50 V 0.214066 -0.259324 51 V 0.216826 -0.254989 52 V 0.222950 -0.250856 53 V 0.225503 -0.253649 54 V 0.225779 -0.251916 55 V 0.230247 -0.239138 56 V 0.232134 -0.261328 57 V 0.235305 -0.243098 58 V 0.236538 -0.264710 59 V 0.237189 -0.261513 60 V 0.239595 -0.274699 61 V 0.241174 -0.272328 62 V 0.241903 -0.260120 63 V 0.244832 -0.255805 64 V 0.246012 -0.258058 65 V 0.250634 -0.251969 66 V 0.252727 -0.243777 Total kinetic energy from orbitals=-4.348233914232D+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 0.000022445 -0.000017156 0.000080476 2 6 0.000010721 -0.000025118 0.000104236 3 6 0.000039044 -0.000029556 0.000137370 4 6 0.000012140 0.000036132 -0.000115091 5 6 0.000150534 0.000064793 -0.000121103 6 6 0.000049198 0.000001891 0.000015548 7 1 -0.000025919 -0.000009294 0.000010549 8 1 -0.000014714 0.000007479 -0.000029373 9 1 0.000004289 0.000009412 0.000005138 10 6 0.000015837 -0.000015435 0.000069770 11 6 0.000030038 0.000003592 0.000032384 12 6 -0.000080325 -0.000004464 -0.000026191 13 6 -0.000139324 0.000002860 -0.000087120 14 6 -0.000104221 0.000000249 -0.000031769 15 6 0.000003244 0.000009011 0.000009098 16 1 0.000002775 -0.000004060 0.000008692 17 1 -0.000014476 -0.000004369 -0.000001982 18 1 -0.000019733 0.000000682 -0.000016473 19 1 -0.000017631 -0.000000423 -0.000000419 20 1 -0.000009135 -0.000009114 0.000008823 21 1 0.000037495 0.000017388 -0.000031420 22 1 -0.000000606 -0.000002065 -0.000029113 23 1 0.000032571 -0.000014873 -0.000015958 24 1 -0.000007182 0.000002877 -0.000007213 25 1 -0.000000182 0.000003564 -0.000012201 26 1 -0.000002910 -0.000000203 -0.000007457 27 1 0.000013032 0.000002591 0.000003171 28 1 0.000004098 -0.000028928 0.000040481 29 1 0.000007689 0.000004242 0.000000039 30 1 0.000001204 -0.000001703 0.000007108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150534 RMS 0.000042752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412630 RMS 0.000100556 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00342 0.00517 0.00578 0.00703 0.01217 Eigenvalues --- 0.01290 0.01306 0.01579 0.01715 0.01791 Eigenvalues --- 0.02553 0.02749 0.02921 0.03035 0.03612 Eigenvalues --- 0.04083 0.04202 0.04646 0.04864 0.04987 Eigenvalues --- 0.05222 0.05241 0.05395 0.05734 0.05919 Eigenvalues --- 0.06334 0.06585 0.06935 0.07314 0.07416 Eigenvalues --- 0.07584 0.07932 0.07979 0.08061 0.08970 Eigenvalues --- 0.09007 0.09462 0.09476 0.09505 0.10324 Eigenvalues --- 0.11838 0.12193 0.12454 0.13373 0.14835 Eigenvalues --- 0.15999 0.16924 0.18686 0.19126 0.22051 Eigenvalues --- 0.22356 0.23187 0.24906 0.24998 0.25154 Eigenvalues --- 0.26511 0.28004 0.28101 0.28294 0.31014 Eigenvalues --- 0.31195 0.32101 0.32485 0.32576 0.32701 Eigenvalues --- 0.32779 0.32795 0.32873 0.32932 0.33017 Eigenvalues --- 0.33134 0.33137 0.33181 0.33312 0.33313 Eigenvalues --- 0.33314 0.33328 0.33614 0.33732 0.34842 Eigenvalues --- 0.35453 0.37070 0.46316 0.53007 RFO step: Lambda=-7.22866828D-05 EMin= 3.42446637D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02331624 RMS(Int)= 0.00014760 Iteration 2 RMS(Cart)= 0.00025232 RMS(Int)= 0.00000756 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55101 0.00010 0.00000 0.00013 0.00014 2.55115 R2 2.82904 0.00009 0.00000 0.00049 0.00049 2.82954 R3 2.05933 0.00000 0.00000 -0.00001 -0.00001 2.05932 R4 2.85006 0.00008 0.00000 -0.00006 -0.00006 2.85000 R5 2.75741 0.00032 0.00000 0.00086 0.00086 2.75827 R6 2.90238 0.00006 0.00000 -0.00005 -0.00005 2.90233 R7 2.09803 -0.00003 0.00000 -0.00009 -0.00009 2.09794 R8 2.09581 -0.00004 0.00000 -0.00014 -0.00014 2.09567 R9 2.89792 -0.00007 0.00000 -0.00006 -0.00006 2.89785 R10 2.09276 -0.00002 0.00000 -0.00007 -0.00007 2.09269 R11 2.08811 -0.00002 0.00000 -0.00006 -0.00006 2.08805 R12 2.90271 -0.00007 0.00000 0.00006 0.00005 2.90276 R13 2.08734 -0.00002 0.00000 -0.00005 -0.00005 2.08729 R14 2.09171 -0.00005 0.00000 -0.00014 -0.00014 2.09156 R15 2.09441 -0.00001 0.00000 -0.00002 -0.00002 2.09439 R16 2.09966 -0.00001 0.00000 -0.00004 -0.00004 2.09962 R17 2.83708 0.00006 0.00000 0.00036 0.00036 2.83744 R18 2.60406 0.00010 0.00000 0.00033 0.00034 2.60440 R19 2.97988 -0.00002 0.00000 0.00010 0.00010 2.97999 R20 2.07987 0.00000 0.00000 -0.00001 -0.00001 2.07986 R21 2.08479 -0.00001 0.00000 -0.00003 -0.00003 2.08476 R22 2.94353 0.00001 0.00000 -0.00014 -0.00014 2.94339 R23 2.09021 -0.00001 0.00000 -0.00004 -0.00004 2.09018 R24 2.08505 0.00000 0.00000 0.00000 0.00000 2.08505 R25 2.98682 0.00003 0.00000 -0.00015 -0.00016 2.98667 R26 2.08503 -0.00002 0.00000 -0.00005 -0.00005 2.08498 R27 2.08816 0.00000 0.00000 0.00001 0.00001 2.08817 R28 2.81127 -0.00004 0.00000 -0.00024 -0.00024 2.81103 R29 2.08507 -0.00001 0.00000 -0.00004 -0.00004 2.08503 R30 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 R31 2.04946 -0.00001 0.00000 -0.00002 -0.00002 2.04945 A1 2.16261 0.00006 0.00000 0.00069 0.00069 2.16330 A2 2.11410 -0.00002 0.00000 -0.00036 -0.00037 2.11373 A3 2.00642 -0.00003 0.00000 -0.00041 -0.00042 2.00600 A4 2.13088 -0.00013 0.00000 -0.00088 -0.00091 2.12998 A5 2.08694 0.00004 0.00000 0.00025 0.00021 2.08715 A6 2.06530 0.00009 0.00000 0.00046 0.00041 2.06571 A7 1.97545 0.00001 0.00000 -0.00063 -0.00063 1.97481 A8 1.88965 0.00001 0.00000 0.00114 0.00114 1.89079 A9 1.91967 -0.00001 0.00000 -0.00073 -0.00073 1.91894 A10 1.91553 0.00011 0.00000 0.00150 0.00150 1.91703 A11 1.90773 -0.00013 0.00000 -0.00133 -0.00133 1.90640 A12 1.85168 0.00000 0.00000 0.00013 0.00013 1.85182 A13 1.93793 0.00008 0.00000 0.00027 0.00027 1.93819 A14 1.91272 -0.00006 0.00000 -0.00032 -0.00032 1.91240 A15 1.91853 0.00000 0.00000 0.00008 0.00008 1.91862 A16 1.91231 0.00000 0.00000 0.00010 0.00010 1.91241 A17 1.92552 -0.00003 0.00000 -0.00006 -0.00006 1.92546 A18 1.85501 0.00001 0.00000 -0.00008 -0.00008 1.85493 A19 1.92414 -0.00001 0.00000 0.00070 0.00069 1.92482 A20 1.92722 0.00003 0.00000 -0.00003 -0.00003 1.92719 A21 1.91617 -0.00003 0.00000 -0.00035 -0.00035 1.91582 A22 1.92447 0.00001 0.00000 -0.00015 -0.00015 1.92433 A23 1.91442 0.00000 0.00000 -0.00010 -0.00010 1.91432 A24 1.85630 0.00000 0.00000 -0.00010 -0.00010 1.85620 A25 1.96291 0.00005 0.00000 0.00157 0.00156 1.96447 A26 1.91891 0.00003 0.00000 0.00048 0.00048 1.91939 A27 1.89733 -0.00006 0.00000 -0.00114 -0.00113 1.89620 A28 1.91665 0.00000 0.00000 0.00052 0.00052 1.91717 A29 1.91757 -0.00003 0.00000 -0.00126 -0.00126 1.91632 A30 1.84678 0.00001 0.00000 -0.00031 -0.00031 1.84647 A31 2.14593 -0.00002 0.00000 0.00151 0.00146 2.14739 A32 2.17052 0.00036 0.00000 0.00389 0.00385 2.17437 A33 1.87810 -0.00025 0.00000 0.00045 0.00043 1.87853 A34 1.75203 0.00023 0.00000 0.00161 0.00161 1.75364 A35 2.00172 -0.00014 0.00000 0.00002 0.00002 2.00174 A36 1.97969 0.00000 0.00000 -0.00068 -0.00068 1.97901 A37 1.93336 0.00010 0.00000 0.00069 0.00069 1.93405 A38 1.93186 -0.00024 0.00000 -0.00131 -0.00131 1.93055 A39 1.86488 0.00004 0.00000 -0.00029 -0.00029 1.86459 A40 2.04578 -0.00012 0.00000 -0.00011 -0.00011 2.04567 A41 1.87612 0.00005 0.00000 0.00035 0.00035 1.87647 A42 1.88651 0.00003 0.00000 -0.00027 -0.00027 1.88624 A43 1.88913 0.00008 0.00000 0.00017 0.00017 1.88930 A44 1.89453 -0.00002 0.00000 -0.00015 -0.00015 1.89439 A45 1.86400 -0.00002 0.00000 0.00003 0.00003 1.86403 A46 2.04194 0.00006 0.00000 -0.00075 -0.00076 2.04118 A47 1.89357 0.00001 0.00000 0.00008 0.00008 1.89365 A48 1.89406 -0.00004 0.00000 0.00026 0.00026 1.89432 A49 1.88364 -0.00001 0.00000 0.00011 0.00011 1.88374 A50 1.87904 -0.00002 0.00000 0.00028 0.00028 1.87932 A51 1.86415 0.00001 0.00000 0.00009 0.00009 1.86424 A52 1.72683 -0.00007 0.00000 -0.00114 -0.00115 1.72569 A53 1.93126 0.00008 0.00000 0.00075 0.00076 1.93202 A54 1.93284 -0.00005 0.00000 -0.00038 -0.00038 1.93246 A55 1.99219 0.00001 0.00000 0.00070 0.00070 1.99289 A56 2.00323 0.00003 0.00000 -0.00023 -0.00023 2.00300 A57 1.87481 -0.00001 0.00000 0.00023 0.00023 1.87504 A58 1.95514 0.00023 0.00000 0.00164 0.00165 1.95678 A59 2.12484 -0.00004 0.00000 -0.00120 -0.00120 2.12364 A60 2.03644 -0.00020 0.00000 -0.00215 -0.00215 2.03429 D1 0.00611 -0.00011 0.00000 -0.00434 -0.00435 0.00176 D2 3.13510 -0.00036 0.00000 -0.02079 -0.02079 3.11431 D3 -3.12379 0.00001 0.00000 0.00362 0.00362 -3.12017 D4 0.00520 -0.00024 0.00000 -0.01283 -0.01283 -0.00762 D5 0.28529 -0.00001 0.00000 -0.00415 -0.00415 0.28114 D6 2.42690 0.00005 0.00000 -0.00204 -0.00204 2.42486 D7 -1.84216 0.00004 0.00000 -0.00279 -0.00279 -1.84494 D8 -2.86734 -0.00011 0.00000 -0.01167 -0.01167 -2.87901 D9 -0.72573 -0.00006 0.00000 -0.00957 -0.00957 -0.73530 D10 1.28840 -0.00007 0.00000 -0.01031 -0.01031 1.27809 D11 0.23452 0.00012 0.00000 0.00946 0.00946 0.24398 D12 -1.89314 -0.00003 0.00000 0.00715 0.00715 -1.88599 D13 2.37396 -0.00004 0.00000 0.00674 0.00674 2.38070 D14 -2.89462 0.00037 0.00000 0.02571 0.02571 -2.86891 D15 1.26089 0.00021 0.00000 0.02341 0.02340 1.28430 D16 -0.75519 0.00020 0.00000 0.02300 0.02300 -0.73219 D17 -3.11356 0.00015 0.00000 0.01237 0.01239 -3.10118 D18 0.52316 0.00000 0.00000 -0.00314 -0.00315 0.52002 D19 0.01591 -0.00009 0.00000 -0.00347 -0.00347 0.01244 D20 -2.63055 -0.00024 0.00000 -0.01898 -0.01900 -2.64955 D21 -0.75654 -0.00008 0.00000 -0.00640 -0.00640 -0.76294 D22 1.35846 -0.00007 0.00000 -0.00632 -0.00632 1.35215 D23 -2.89210 -0.00009 0.00000 -0.00656 -0.00656 -2.89865 D24 1.35657 0.00002 0.00000 -0.00428 -0.00429 1.35228 D25 -2.81161 0.00003 0.00000 -0.00420 -0.00420 -2.81582 D26 -0.77899 0.00001 0.00000 -0.00444 -0.00444 -0.78343 D27 -2.90260 0.00002 0.00000 -0.00403 -0.00404 -2.90663 D28 -0.78759 0.00002 0.00000 -0.00395 -0.00395 -0.79155 D29 1.24503 0.00000 0.00000 -0.00419 -0.00419 1.24084 D30 1.04955 -0.00005 0.00000 -0.00191 -0.00192 1.04764 D31 -3.10278 -0.00003 0.00000 -0.00166 -0.00166 -3.10444 D32 -1.06146 -0.00003 0.00000 -0.00200 -0.00200 -1.06346 D33 -1.06569 -0.00003 0.00000 -0.00175 -0.00175 -1.06744 D34 1.06516 0.00000 0.00000 -0.00149 -0.00149 1.06367 D35 3.10648 0.00000 0.00000 -0.00184 -0.00184 3.10464 D36 -3.10213 -0.00002 0.00000 -0.00167 -0.00167 -3.10381 D37 -0.97128 0.00001 0.00000 -0.00141 -0.00142 -0.97269 D38 1.07004 0.00001 0.00000 -0.00176 -0.00176 1.06828 D39 -0.79849 0.00011 0.00000 0.00711 0.00711 -0.79138 D40 -2.94137 0.00003 0.00000 0.00503 0.00503 -2.93634 D41 1.31743 0.00004 0.00000 0.00583 0.00583 1.32326 D42 -2.93096 0.00007 0.00000 0.00678 0.00678 -2.92418 D43 1.20934 -0.00001 0.00000 0.00470 0.00470 1.21405 D44 -0.81504 0.00000 0.00000 0.00550 0.00550 -0.80954 D45 1.31357 0.00006 0.00000 0.00705 0.00705 1.32062 D46 -0.82931 -0.00001 0.00000 0.00497 0.00497 -0.82434 D47 -2.85370 0.00000 0.00000 0.00577 0.00577 -2.84793 D48 -1.56607 -0.00041 0.00000 -0.01851 -0.01850 -1.58457 D49 0.50664 -0.00021 0.00000 -0.01667 -0.01666 0.48998 D50 2.65609 -0.00027 0.00000 -0.01761 -0.01761 2.63849 D51 1.15141 -0.00014 0.00000 -0.00440 -0.00440 1.14701 D52 -3.05906 0.00006 0.00000 -0.00256 -0.00257 -3.06163 D53 -0.90961 0.00000 0.00000 -0.00351 -0.00351 -0.91312 D54 1.12717 0.00027 0.00000 0.01631 0.01632 1.14349 D55 -2.62423 0.00021 0.00000 0.01287 0.01288 -2.61135 D56 -1.58285 0.00012 0.00000 0.00270 0.00270 -1.58015 D57 0.94894 0.00005 0.00000 -0.00074 -0.00074 0.94820 D58 -0.74165 -0.00010 0.00000 0.00026 0.00026 -0.74139 D59 1.38905 -0.00003 0.00000 0.00068 0.00068 1.38973 D60 -2.88798 -0.00001 0.00000 0.00076 0.00076 -2.88722 D61 -2.86363 -0.00012 0.00000 -0.00097 -0.00097 -2.86461 D62 -0.73294 -0.00005 0.00000 -0.00055 -0.00055 -0.73349 D63 1.27322 -0.00003 0.00000 -0.00047 -0.00047 1.27275 D64 1.35422 -0.00007 0.00000 -0.00022 -0.00022 1.35400 D65 -2.79827 -0.00001 0.00000 0.00020 0.00020 -2.79807 D66 -0.79212 0.00001 0.00000 0.00028 0.00028 -0.79183 D67 0.61846 0.00003 0.00000 0.00378 0.00378 0.62224 D68 2.75327 0.00005 0.00000 0.00345 0.00345 2.75672 D69 -1.51062 0.00004 0.00000 0.00374 0.00374 -1.50688 D70 -1.50549 -0.00002 0.00000 0.00326 0.00326 -1.50223 D71 0.62932 0.00001 0.00000 0.00293 0.00293 0.63224 D72 2.64861 -0.00001 0.00000 0.00322 0.00322 2.65183 D73 2.76068 -0.00004 0.00000 0.00322 0.00321 2.76389 D74 -1.38770 -0.00001 0.00000 0.00288 0.00288 -1.38482 D75 0.63160 -0.00002 0.00000 0.00317 0.00317 0.63477 D76 -0.70460 0.00003 0.00000 -0.00433 -0.00433 -0.70893 D77 1.39187 0.00003 0.00000 -0.00383 -0.00383 1.38804 D78 -2.81433 0.00005 0.00000 -0.00330 -0.00330 -2.81763 D79 -2.84455 -0.00001 0.00000 -0.00399 -0.00399 -2.84854 D80 -0.74807 0.00000 0.00000 -0.00349 -0.00349 -0.75156 D81 1.32891 0.00001 0.00000 -0.00296 -0.00296 1.32595 D82 1.43227 0.00000 0.00000 -0.00429 -0.00429 1.42798 D83 -2.75444 0.00001 0.00000 -0.00379 -0.00379 -2.75824 D84 -0.67746 0.00002 0.00000 -0.00326 -0.00326 -0.68072 D85 1.18628 0.00010 0.00000 0.00273 0.00274 1.18902 D86 -1.37885 0.00011 0.00000 0.00571 0.00572 -1.37313 D87 -0.86453 0.00004 0.00000 0.00223 0.00224 -0.86230 D88 2.85352 0.00005 0.00000 0.00521 0.00521 2.85874 D89 -3.03965 0.00002 0.00000 0.00150 0.00150 -3.03815 D90 0.67841 0.00003 0.00000 0.00448 0.00448 0.68289 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.106319 0.001800 NO RMS Displacement 0.023257 0.001200 NO Predicted change in Energy=-3.639692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277982 -1.021504 -0.633286 2 6 0 0.536777 0.082727 -0.401300 3 6 0 1.106056 1.298662 0.285691 4 6 0 2.639422 1.281331 0.371173 5 6 0 3.152430 -0.103469 0.784340 6 6 0 2.716329 -1.160689 -0.241151 7 1 0 3.068899 1.558115 -0.611314 8 1 0 4.252821 -0.094156 0.879591 9 1 0 2.902033 -2.175878 0.162886 10 6 0 -0.849613 0.128568 -0.855492 11 6 0 -1.727766 1.334362 -0.683923 12 6 0 -2.380349 1.016946 0.716122 13 6 0 -2.845748 -0.447761 0.969263 14 6 0 -1.962300 -1.598564 0.342306 15 6 0 -1.670445 -0.972059 -0.974914 16 1 0 -1.190243 2.294389 -0.656193 17 1 0 -1.643102 1.285734 1.495621 18 1 0 -2.898298 -0.615057 2.058565 19 1 0 -1.068649 -1.785579 0.961816 20 1 0 3.343078 -1.079567 -1.154978 21 1 0 2.755392 -0.367042 1.783297 22 1 0 2.985382 2.048152 1.087558 23 1 0 0.672489 1.358350 1.305969 24 1 0 -2.529177 -2.539240 0.289414 25 1 0 -3.872915 -0.562512 0.578346 26 1 0 -3.245658 1.688203 0.850525 27 1 0 -2.503976 1.425197 -1.462582 28 1 0 0.780014 2.218328 -0.241328 29 1 0 -2.458851 -1.016527 -1.718300 30 1 0 0.856732 -1.884317 -1.148698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350011 0.000000 3 C 2.501449 1.508156 0.000000 4 C 2.857535 2.540567 1.535845 0.000000 5 C 2.523095 2.877855 2.530270 1.533477 0.000000 6 C 1.497326 2.514394 2.986461 2.518793 1.536076 7 H 3.140430 2.938115 2.173634 1.107403 2.171563 8 H 3.463876 3.934584 3.492104 2.180254 1.104545 9 H 2.145696 3.318740 3.913188 3.473419 2.178023 10 C 2.428724 1.459612 2.548737 3.873878 4.331193 11 C 3.819318 2.602810 2.995325 4.493147 5.295230 12 C 4.399951 3.260525 3.524153 5.038550 5.645496 13 C 4.461221 3.687999 4.374245 5.782263 6.010896 14 C 3.432813 3.102430 4.220419 5.428671 5.347071 15 C 2.968564 2.512654 3.801875 5.046253 5.206682 16 H 4.133740 2.817627 2.674249 4.092445 5.165623 17 H 4.288160 3.130081 3.003659 4.427687 5.043107 18 H 4.985236 4.282240 4.779147 6.091791 6.204569 19 H 2.938509 2.815323 3.833931 4.848152 4.547361 20 H 2.130764 3.129582 3.568720 2.897948 2.179465 21 H 2.907049 3.145952 2.781673 2.173632 1.106808 22 H 3.911433 3.474947 2.176371 1.104948 2.179293 23 H 3.129063 2.135509 1.110184 2.179128 2.925597 24 H 4.201113 4.092904 5.286248 6.427896 6.201498 25 H 5.311352 4.563049 5.323511 6.771499 7.043338 26 H 5.477913 4.295513 4.405473 5.918572 6.644546 27 H 4.580097 3.489230 4.013079 5.462408 6.275381 28 H 3.301229 2.155353 1.108980 2.170373 3.474347 29 H 3.891169 3.452047 4.699430 5.969793 6.211550 30 H 1.089746 2.128435 3.500141 3.938187 3.489740 6 7 8 9 10 6 C 0.000000 7 H 2.766446 0.000000 8 H 2.180450 2.520807 0.000000 9 H 1.108305 3.817058 2.582995 0.000000 10 C 3.841294 4.178273 5.393973 4.519116 0.000000 11 C 5.115790 4.802429 6.344498 5.871448 1.501509 12 C 5.624464 5.634648 6.727571 6.197076 2.366927 13 C 5.736730 6.442423 7.107937 6.055875 2.765220 14 C 4.735158 6.015561 6.417137 4.901757 2.378188 15 C 4.451716 5.384734 6.268571 4.863262 1.378189 16 H 5.231743 4.322546 6.139277 6.115628 2.201484 17 H 5.292069 5.168783 6.086501 5.866616 2.737954 18 H 6.091834 6.889003 7.266348 6.298698 3.638931 19 H 4.020407 5.547461 5.584417 4.069021 2.648498 20 H 1.111069 2.707048 2.436829 1.770080 4.373549 21 H 2.174808 3.088475 1.770154 2.432925 4.494986 22 H 3.483463 1.770106 2.497826 4.324858 4.708230 23 H 3.593942 3.075493 3.887203 4.332236 2.915660 24 H 5.449516 6.995575 7.233411 5.444821 3.353944 25 H 6.666898 7.355347 8.144795 6.976781 3.416700 26 H 6.697256 6.482864 7.707453 7.293701 3.329263 27 H 5.952335 5.639083 7.310849 6.695881 2.187859 28 H 3.894492 2.410760 4.320234 4.896467 2.720290 29 H 5.383794 6.197597 7.255780 5.798451 2.155302 30 H 2.192118 4.127081 4.341895 2.447144 2.655049 11 12 13 14 15 11 C 0.000000 12 C 1.576941 0.000000 13 C 2.675607 1.557576 0.000000 14 C 3.116121 2.674957 1.580476 0.000000 15 C 2.325412 2.705496 2.331534 1.487534 0.000000 16 H 1.100614 2.220690 3.591962 4.092452 3.316905 17 H 2.181729 1.106074 2.174492 3.122690 3.346926 18 H 3.562530 2.175743 1.103326 2.188361 3.291971 19 H 3.588443 3.104041 2.224386 1.103350 2.185154 20 H 5.635814 6.376049 6.573671 5.536990 5.017907 21 H 5.392648 5.424954 5.660560 5.084262 5.249934 22 H 5.085410 5.476533 6.343946 6.191405 5.920488 23 H 3.117927 3.127986 3.969056 4.076040 4.015292 24 H 4.073627 3.584785 2.221868 1.099553 2.189064 25 H 3.129396 2.177481 1.105013 2.186222 2.726027 26 H 2.187175 1.103363 2.176320 3.564847 3.590337 27 H 1.103206 2.220069 3.088471 3.562888 2.584460 28 H 2.695598 3.513962 4.660442 4.735988 4.089189 29 H 2.670412 3.172946 2.774199 2.198051 1.084520 30 H 4.153978 4.730071 4.500868 3.201826 2.692404 16 17 18 19 20 16 H 0.000000 17 H 2.419250 0.000000 18 H 4.330386 2.346365 0.000000 19 H 4.390772 3.169843 2.433227 0.000000 20 H 5.673038 6.122279 7.035439 4.943946 0.000000 21 H 5.348118 4.707566 5.665818 4.160573 3.080020 22 H 4.531792 4.708573 6.530943 5.581081 3.865169 23 H 2.862869 2.324479 4.148645 3.610303 4.373984 24 H 5.104007 4.107370 2.639816 1.775746 6.220955 25 H 4.108856 3.038004 1.773045 3.083318 7.439241 26 H 2.619617 1.773786 2.623933 4.101087 7.422536 27 H 1.769648 3.084075 4.088595 4.271646 6.368399 28 H 2.014898 3.123814 5.181463 4.571255 4.275530 29 H 3.701297 4.036723 3.823481 3.115626 5.829552 30 H 4.679129 4.826055 5.098804 2.858515 2.613346 21 22 23 24 25 21 H 0.000000 22 H 2.523907 0.000000 23 H 2.746508 2.423428 0.000000 24 H 5.905658 7.217447 5.145411 0.000000 25 H 6.739775 7.356024 4.987970 2.407606 0.000000 26 H 6.411451 6.245927 3.958296 4.324288 2.352287 27 H 6.434968 6.084763 4.214175 4.334384 3.160755 28 H 3.832148 2.580415 1.773485 5.819526 5.482215 29 H 6.314376 6.848705 4.958985 2.520816 2.735012 30 H 3.808363 4.999630 4.071145 3.736505 5.205709 26 27 28 29 30 26 H 0.000000 27 H 2.443303 0.000000 28 H 4.204666 3.592368 0.000000 29 H 3.812282 2.455493 4.809987 0.000000 30 H 5.795636 4.727131 4.202487 3.474276 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 1.239818 -1.157278 -0.501104 2 6 0 0.533413 -0.008589 -0.437591 3 6 0 1.143869 1.279926 0.053942 4 6 0 2.676700 1.229229 0.135650 5 6 0 3.151981 -0.091427 0.753329 6 6 0 2.676572 -1.278758 -0.097415 7 1 0 3.106159 1.339964 -0.879064 8 1 0 4.252906 -0.101159 0.842158 9 1 0 2.835529 -2.225733 0.456037 10 6 0 -0.854665 0.009647 -0.888562 11 6 0 -1.695450 1.253627 -0.899761 12 6 0 -2.345717 1.173130 0.534609 13 6 0 -2.852042 -0.221106 1.009775 14 6 0 -2.008042 -1.480281 0.562511 15 6 0 -1.708545 -1.070870 -0.835860 16 1 0 -1.129638 2.189895 -1.020642 17 1 0 -1.594555 1.534977 1.261397 18 1 0 -2.900652 -0.218866 2.112028 19 1 0 -1.115292 -1.597827 1.200132 20 1 0 3.297997 -1.356847 -1.015133 21 1 0 2.755470 -0.187589 1.782191 22 1 0 3.050934 2.085343 0.725504 23 1 0 0.720553 1.507461 1.054712 24 1 0 -2.602827 -2.400373 0.655677 25 1 0 -3.885288 -0.362791 0.644558 26 1 0 -3.189731 1.883008 0.568141 27 1 0 -2.474943 1.248352 -1.680419 28 1 0 0.840824 2.118071 -0.605993 29 1 0 -2.503932 -1.204063 -1.560983 30 1 0 0.789131 -2.075321 -0.877434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8084821 0.6114111 0.5379099 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 412.1259220020 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and prod\reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000101 0.001202 0.000845 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.659563531938E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084628 0.000096792 -0.000007820 2 6 -0.000404343 0.000119081 -0.000541434 3 6 -0.000127458 -0.000082158 0.000265119 4 6 0.000022926 -0.000013997 -0.000039072 5 6 -0.000017130 -0.000011668 -0.000061824 6 6 -0.000128825 0.000018331 0.000155468 7 1 -0.000007134 -0.000014406 -0.000014633 8 1 0.000003668 0.000006243 -0.000029540 9 1 -0.000031645 0.000045673 0.000055381 10 6 0.000582893 -0.000098050 0.000255271 11 6 -0.000192319 -0.000340348 0.000022271 12 6 0.000137469 0.000028775 -0.000044637 13 6 0.000007867 0.000071330 0.000016042 14 6 0.000012355 -0.000014392 -0.000100159 15 6 0.000141629 0.000156347 0.000201353 16 1 0.000054130 -0.000023858 0.000089391 17 1 -0.000014154 -0.000028604 -0.000067755 18 1 -0.000024071 0.000002397 0.000001276 19 1 -0.000001089 0.000064681 -0.000067818 20 1 -0.000016591 -0.000047443 -0.000082719 21 1 0.000014955 -0.000002104 0.000015917 22 1 -0.000000223 0.000005547 -0.000002175 23 1 0.000126926 -0.000079745 -0.000095418 24 1 0.000017645 -0.000045271 0.000009245 25 1 0.000003064 0.000002710 0.000000034 26 1 0.000001951 0.000019794 0.000009924 27 1 -0.000013513 0.000023141 -0.000069768 28 1 -0.000101906 0.000134657 0.000076114 29 1 -0.000086590 0.000091544 -0.000089802 30 1 -0.000045116 -0.000085000 0.000141767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582893 RMS 0.000128684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000649922 RMS 0.000074103 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.98D-05 DEPred=-3.64D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.62D-02 DXNew= 5.0454D-01 2.2855D-01 Trust test= 1.09D+00 RLast= 7.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00334 0.00389 0.00573 0.00708 0.01134 Eigenvalues --- 0.01279 0.01424 0.01650 0.01737 0.01813 Eigenvalues --- 0.02563 0.02759 0.02886 0.03142 0.03612 Eigenvalues --- 0.04089 0.04191 0.04653 0.04867 0.04991 Eigenvalues --- 0.05239 0.05256 0.05510 0.05736 0.05915 Eigenvalues --- 0.06347 0.06587 0.06931 0.07321 0.07419 Eigenvalues --- 0.07591 0.07939 0.08010 0.08064 0.08963 Eigenvalues --- 0.09007 0.09478 0.09497 0.09576 0.10320 Eigenvalues --- 0.11821 0.12195 0.12450 0.13447 0.14777 Eigenvalues --- 0.15998 0.16909 0.18690 0.19138 0.21983 Eigenvalues --- 0.22449 0.23212 0.24907 0.24991 0.25179 Eigenvalues --- 0.26518 0.28020 0.28079 0.28286 0.31011 Eigenvalues --- 0.31280 0.32175 0.32490 0.32591 0.32733 Eigenvalues --- 0.32780 0.32792 0.32874 0.32934 0.33022 Eigenvalues --- 0.33134 0.33137 0.33181 0.33312 0.33313 Eigenvalues --- 0.33315 0.33337 0.33614 0.33733 0.34842 Eigenvalues --- 0.35467 0.38507 0.46540 0.53068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.17286671D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11596 -0.11596 Iteration 1 RMS(Cart)= 0.01205267 RMS(Int)= 0.00005394 Iteration 2 RMS(Cart)= 0.00007735 RMS(Int)= 0.00000650 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55115 -0.00010 0.00002 -0.00021 -0.00020 2.55095 R2 2.82954 -0.00017 0.00006 -0.00015 -0.00009 2.82944 R3 2.05932 0.00002 0.00000 0.00006 0.00005 2.05938 R4 2.85000 0.00005 -0.00001 -0.00024 -0.00025 2.84975 R5 2.75827 -0.00065 0.00010 -0.00178 -0.00168 2.75658 R6 2.90233 0.00003 -0.00001 -0.00027 -0.00028 2.90204 R7 2.09794 -0.00014 -0.00001 -0.00050 -0.00051 2.09743 R8 2.09567 0.00011 -0.00002 0.00033 0.00032 2.09599 R9 2.89785 -0.00003 -0.00001 -0.00002 -0.00003 2.89783 R10 2.09269 0.00001 -0.00001 0.00001 0.00000 2.09269 R11 2.08805 0.00000 -0.00001 0.00000 -0.00001 2.08804 R12 2.90276 -0.00009 0.00001 0.00009 0.00009 2.90286 R13 2.08729 0.00000 -0.00001 -0.00001 -0.00001 2.08728 R14 2.09156 0.00001 -0.00002 0.00000 -0.00001 2.09155 R15 2.09439 -0.00003 0.00000 -0.00010 -0.00010 2.09429 R16 2.09962 0.00006 0.00000 0.00018 0.00018 2.09979 R17 2.83744 -0.00018 0.00004 -0.00065 -0.00061 2.83683 R18 2.60440 -0.00023 0.00004 -0.00050 -0.00046 2.60394 R19 2.97999 -0.00017 0.00001 -0.00070 -0.00069 2.97930 R20 2.07986 0.00001 0.00000 0.00002 0.00002 2.07988 R21 2.08476 0.00006 0.00000 0.00020 0.00019 2.08495 R22 2.94339 -0.00008 -0.00002 -0.00027 -0.00028 2.94311 R23 2.09018 -0.00006 0.00000 -0.00022 -0.00023 2.08995 R24 2.08505 0.00001 0.00000 0.00004 0.00004 2.08509 R25 2.98667 0.00001 -0.00002 0.00012 0.00010 2.98677 R26 2.08498 0.00000 -0.00001 0.00000 -0.00001 2.08498 R27 2.08817 0.00000 0.00000 -0.00001 -0.00001 2.08817 R28 2.81103 -0.00013 -0.00003 -0.00049 -0.00052 2.81052 R29 2.08503 -0.00005 -0.00001 -0.00018 -0.00018 2.08485 R30 2.07785 0.00003 0.00000 0.00010 0.00010 2.07795 R31 2.04945 0.00012 0.00000 0.00038 0.00037 2.04982 A1 2.16330 0.00001 0.00008 0.00062 0.00068 2.16398 A2 2.11373 0.00001 -0.00004 -0.00019 -0.00022 2.11351 A3 2.00600 -0.00002 -0.00005 -0.00039 -0.00043 2.00558 A4 2.12998 0.00005 -0.00011 -0.00051 -0.00065 2.12933 A5 2.08715 -0.00007 0.00002 0.00006 0.00009 2.08724 A6 2.06571 0.00003 0.00005 0.00056 0.00062 2.06632 A7 1.97481 -0.00008 -0.00007 -0.00176 -0.00187 1.97294 A8 1.89079 0.00003 0.00013 0.00036 0.00051 1.89129 A9 1.91894 0.00005 -0.00008 0.00089 0.00082 1.91976 A10 1.91703 0.00001 0.00017 0.00004 0.00022 1.91725 A11 1.90640 0.00002 -0.00015 0.00055 0.00041 1.90680 A12 1.85182 -0.00002 0.00002 0.00003 0.00004 1.85186 A13 1.93819 -0.00003 0.00003 -0.00073 -0.00073 1.93746 A14 1.91240 -0.00001 -0.00004 0.00017 0.00014 1.91254 A15 1.91862 0.00003 0.00001 0.00004 0.00006 1.91868 A16 1.91241 0.00004 0.00001 0.00063 0.00065 1.91305 A17 1.92546 -0.00002 -0.00001 -0.00029 -0.00028 1.92518 A18 1.85493 0.00000 -0.00001 0.00023 0.00021 1.85514 A19 1.92482 0.00006 0.00008 0.00132 0.00138 1.92620 A20 1.92719 0.00000 0.00000 -0.00005 -0.00005 1.92714 A21 1.91582 -0.00004 -0.00004 -0.00056 -0.00060 1.91522 A22 1.92433 -0.00002 -0.00002 -0.00032 -0.00033 1.92400 A23 1.91432 -0.00002 -0.00001 -0.00027 -0.00028 1.91404 A24 1.85620 0.00001 -0.00001 -0.00018 -0.00020 1.85601 A25 1.96447 0.00003 0.00018 0.00190 0.00206 1.96653 A26 1.91939 0.00003 0.00006 -0.00003 0.00003 1.91942 A27 1.89620 -0.00008 -0.00013 -0.00134 -0.00146 1.89474 A28 1.91717 -0.00005 0.00006 -0.00047 -0.00040 1.91677 A29 1.91632 0.00006 -0.00015 -0.00010 -0.00024 1.91608 A30 1.84647 0.00001 -0.00004 -0.00010 -0.00014 1.84634 A31 2.14739 -0.00002 0.00017 0.00049 0.00065 2.14804 A32 2.17437 0.00010 0.00045 0.00166 0.00210 2.17647 A33 1.87853 -0.00007 0.00005 -0.00088 -0.00084 1.87769 A34 1.75364 0.00004 0.00019 -0.00003 0.00016 1.75380 A35 2.00174 -0.00007 0.00000 -0.00085 -0.00085 2.00089 A36 1.97901 0.00002 -0.00008 0.00053 0.00045 1.97945 A37 1.93405 -0.00008 0.00008 -0.00090 -0.00083 1.93322 A38 1.93055 0.00005 -0.00015 0.00083 0.00068 1.93123 A39 1.86459 0.00003 -0.00003 0.00041 0.00038 1.86497 A40 2.04567 -0.00003 -0.00001 -0.00030 -0.00032 2.04535 A41 1.87647 -0.00001 0.00004 -0.00030 -0.00025 1.87622 A42 1.88624 0.00002 -0.00003 0.00019 0.00016 1.88639 A43 1.88930 0.00003 0.00002 -0.00006 -0.00004 1.88926 A44 1.89439 0.00000 -0.00002 0.00034 0.00033 1.89471 A45 1.86403 0.00000 0.00000 0.00016 0.00016 1.86419 A46 2.04118 -0.00005 -0.00009 -0.00065 -0.00073 2.04045 A47 1.89365 0.00003 0.00001 0.00020 0.00021 1.89387 A48 1.89432 0.00000 0.00003 0.00008 0.00011 1.89443 A49 1.88374 0.00003 0.00001 0.00029 0.00030 1.88404 A50 1.87932 0.00001 0.00003 0.00014 0.00017 1.87948 A51 1.86424 -0.00001 0.00001 -0.00002 -0.00001 1.86423 A52 1.72569 -0.00001 -0.00013 -0.00045 -0.00059 1.72510 A53 1.93202 0.00003 0.00009 0.00005 0.00014 1.93217 A54 1.93246 0.00000 -0.00004 0.00047 0.00043 1.93289 A55 1.99289 -0.00007 0.00008 -0.00077 -0.00069 1.99220 A56 2.00300 0.00004 -0.00003 0.00043 0.00040 2.00340 A57 1.87504 0.00001 0.00003 0.00025 0.00028 1.87532 A58 1.95678 0.00003 0.00019 0.00034 0.00053 1.95731 A59 2.12364 -0.00007 -0.00014 -0.00104 -0.00117 2.12247 A60 2.03429 0.00006 -0.00025 -0.00004 -0.00029 2.03399 D1 0.00176 -0.00008 -0.00050 -0.00671 -0.00721 -0.00545 D2 3.11431 0.00002 -0.00241 -0.00249 -0.00490 3.10941 D3 -3.12017 -0.00017 0.00042 -0.00976 -0.00934 -3.12952 D4 -0.00762 -0.00007 -0.00149 -0.00554 -0.00703 -0.01465 D5 0.28114 -0.00004 -0.00048 -0.00669 -0.00718 0.27397 D6 2.42486 -0.00006 -0.00024 -0.00599 -0.00623 2.41863 D7 -1.84494 -0.00008 -0.00032 -0.00688 -0.00720 -1.85214 D8 -2.87901 0.00004 -0.00135 -0.00381 -0.00516 -2.88418 D9 -0.73530 0.00002 -0.00111 -0.00311 -0.00422 -0.73952 D10 1.27809 0.00000 -0.00120 -0.00399 -0.00519 1.27290 D11 0.24398 0.00013 0.00110 0.01565 0.01674 0.26072 D12 -1.88599 0.00015 0.00083 0.01650 0.01734 -1.86866 D13 2.38070 0.00013 0.00078 0.01578 0.01656 2.39726 D14 -2.86891 0.00003 0.00298 0.01149 0.01446 -2.85445 D15 1.28430 0.00005 0.00271 0.01234 0.01506 1.29936 D16 -0.73219 0.00003 0.00267 0.01162 0.01428 -0.71791 D17 -3.10118 -0.00011 0.00144 -0.00660 -0.00516 -3.10634 D18 0.52002 -0.00011 -0.00036 -0.00985 -0.01022 0.50980 D19 0.01244 -0.00002 -0.00040 -0.00255 -0.00295 0.00949 D20 -2.64955 -0.00002 -0.00220 -0.00580 -0.00801 -2.65756 D21 -0.76294 -0.00004 -0.00074 -0.01127 -0.01201 -0.77495 D22 1.35215 -0.00002 -0.00073 -0.01085 -0.01158 1.34057 D23 -2.89865 -0.00001 -0.00076 -0.01045 -0.01121 -2.90986 D24 1.35228 -0.00005 -0.00050 -0.01198 -0.01248 1.33980 D25 -2.81582 -0.00002 -0.00049 -0.01155 -0.01205 -2.82787 D26 -0.78343 -0.00001 -0.00052 -0.01116 -0.01167 -0.79511 D27 -2.90663 -0.00006 -0.00047 -0.01161 -0.01208 -2.91871 D28 -0.79155 -0.00003 -0.00046 -0.01119 -0.01164 -0.80319 D29 1.24084 -0.00003 -0.00049 -0.01079 -0.01127 1.22957 D30 1.04764 -0.00002 -0.00022 -0.00119 -0.00142 1.04622 D31 -3.10444 -0.00001 -0.00019 -0.00075 -0.00094 -3.10538 D32 -1.06346 -0.00001 -0.00023 -0.00134 -0.00157 -1.06503 D33 -1.06744 -0.00002 -0.00020 -0.00135 -0.00155 -1.06899 D34 1.06367 0.00000 -0.00017 -0.00090 -0.00107 1.06259 D35 3.10464 0.00000 -0.00021 -0.00149 -0.00170 3.10294 D36 -3.10381 -0.00003 -0.00019 -0.00183 -0.00203 -3.10583 D37 -0.97269 -0.00001 -0.00016 -0.00138 -0.00155 -0.97425 D38 1.06828 -0.00001 -0.00020 -0.00197 -0.00218 1.06610 D39 -0.79138 0.00007 0.00082 0.01007 0.01090 -0.78048 D40 -2.93634 0.00005 0.00058 0.00913 0.00972 -2.92662 D41 1.32326 0.00002 0.00068 0.00957 0.01025 1.33351 D42 -2.92418 0.00003 0.00079 0.00947 0.01026 -2.91392 D43 1.21405 0.00002 0.00055 0.00853 0.00908 1.22312 D44 -0.80954 -0.00001 0.00064 0.00897 0.00961 -0.79993 D45 1.32062 0.00004 0.00082 0.01004 0.01085 1.33147 D46 -0.82434 0.00002 0.00058 0.00910 0.00967 -0.81467 D47 -2.84793 0.00000 0.00067 0.00954 0.01020 -2.83773 D48 -1.58457 0.00004 -0.00214 -0.00267 -0.00482 -1.58938 D49 0.48998 -0.00006 -0.00193 -0.00417 -0.00610 0.48388 D50 2.63849 -0.00005 -0.00204 -0.00386 -0.00590 2.63258 D51 1.14701 0.00009 -0.00051 0.00066 0.00015 1.14716 D52 -3.06163 -0.00001 -0.00030 -0.00083 -0.00113 -3.06276 D53 -0.91312 -0.00001 -0.00041 -0.00053 -0.00094 -0.91406 D54 1.14349 -0.00006 0.00189 0.00257 0.00446 1.14795 D55 -2.61135 -0.00001 0.00149 0.00141 0.00291 -2.60844 D56 -1.58015 -0.00007 0.00031 -0.00047 -0.00016 -1.58031 D57 0.94820 -0.00001 -0.00009 -0.00163 -0.00172 0.94648 D58 -0.74139 -0.00008 0.00003 -0.00192 -0.00189 -0.74328 D59 1.38973 -0.00007 0.00008 -0.00244 -0.00237 1.38736 D60 -2.88722 -0.00007 0.00009 -0.00231 -0.00223 -2.88944 D61 -2.86461 0.00001 -0.00011 -0.00050 -0.00062 -2.86522 D62 -0.73349 0.00002 -0.00006 -0.00103 -0.00109 -0.73458 D63 1.27275 0.00002 -0.00005 -0.00090 -0.00095 1.27179 D64 1.35400 -0.00001 -0.00003 -0.00097 -0.00100 1.35300 D65 -2.79807 0.00000 0.00002 -0.00150 -0.00147 -2.79954 D66 -0.79183 0.00000 0.00003 -0.00137 -0.00133 -0.79317 D67 0.62224 -0.00002 0.00044 0.00187 0.00231 0.62455 D68 2.75672 0.00000 0.00040 0.00196 0.00236 2.75908 D69 -1.50688 0.00000 0.00043 0.00208 0.00252 -1.50436 D70 -1.50223 0.00000 0.00038 0.00252 0.00290 -1.49933 D71 0.63224 0.00002 0.00034 0.00261 0.00295 0.63520 D72 2.65183 0.00002 0.00037 0.00274 0.00311 2.65495 D73 2.76389 -0.00002 0.00037 0.00219 0.00256 2.76645 D74 -1.38482 0.00000 0.00033 0.00227 0.00261 -1.38221 D75 0.63477 0.00000 0.00037 0.00240 0.00277 0.63754 D76 -0.70893 0.00006 -0.00050 -0.00090 -0.00140 -0.71034 D77 1.38804 -0.00001 -0.00044 -0.00200 -0.00244 1.38560 D78 -2.81763 0.00002 -0.00038 -0.00134 -0.00172 -2.81935 D79 -2.84854 0.00004 -0.00046 -0.00095 -0.00141 -2.84995 D80 -0.75156 -0.00003 -0.00040 -0.00204 -0.00245 -0.75401 D81 1.32595 0.00000 -0.00034 -0.00139 -0.00173 1.32422 D82 1.42798 0.00003 -0.00050 -0.00114 -0.00164 1.42634 D83 -2.75824 -0.00003 -0.00044 -0.00224 -0.00268 -2.76091 D84 -0.68072 -0.00001 -0.00038 -0.00158 -0.00196 -0.68268 D85 1.18902 0.00003 0.00032 0.00084 0.00116 1.19018 D86 -1.37313 0.00003 0.00066 0.00232 0.00298 -1.37015 D87 -0.86230 0.00003 0.00026 0.00136 0.00162 -0.86068 D88 2.85874 0.00003 0.00060 0.00284 0.00344 2.86218 D89 -3.03815 0.00004 0.00017 0.00130 0.00148 -3.03667 D90 0.68289 0.00004 0.00052 0.00278 0.00330 0.68619 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.045264 0.001800 NO RMS Displacement 0.012048 0.001200 NO Predicted change in Energy=-1.193344D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276645 -1.023758 -0.621080 2 6 0 0.537755 0.082853 -0.393698 3 6 0 1.109123 1.298299 0.292131 4 6 0 2.643287 1.284896 0.359387 5 6 0 3.163219 -0.095951 0.777047 6 6 0 2.715981 -1.163447 -0.232961 7 1 0 3.060519 1.555454 -0.630087 8 1 0 4.264704 -0.084536 0.858319 9 1 0 2.899660 -2.174317 0.182525 10 6 0 -0.847290 0.130258 -0.848968 11 6 0 -1.725323 1.335698 -0.677112 12 6 0 -2.385250 1.013421 0.717959 13 6 0 -2.855183 -0.451299 0.961540 14 6 0 -1.968786 -1.600388 0.335462 15 6 0 -1.669013 -0.968424 -0.977055 16 1 0 -1.186391 2.294694 -0.641624 17 1 0 -1.650830 1.276367 1.501935 18 1 0 -2.915858 -0.623328 2.049678 19 1 0 -1.078526 -1.789859 0.958925 20 1 0 3.338029 -1.096416 -1.151246 21 1 0 2.779345 -0.351162 1.783286 22 1 0 2.996107 2.057360 1.066292 23 1 0 0.687378 1.351877 1.317395 24 1 0 -2.535584 -2.540753 0.275600 25 1 0 -3.879699 -0.562561 0.562748 26 1 0 -3.249416 1.686325 0.851652 27 1 0 -2.497017 1.431188 -1.459837 28 1 0 0.773852 2.219352 -0.226968 29 1 0 -2.454493 -1.006869 -1.724155 30 1 0 0.851799 -1.889828 -1.128069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349906 0.000000 3 C 2.500793 1.508023 0.000000 4 C 2.856381 2.538762 1.535696 0.000000 5 C 2.524826 2.880222 2.529503 1.533463 0.000000 6 C 1.497277 2.514711 2.986287 2.520029 1.536126 7 H 3.136020 2.930661 2.173605 1.107403 2.172029 8 H 3.463994 3.935190 3.491489 2.180200 1.104539 9 H 2.145634 3.317446 3.908593 3.473207 2.177734 10 C 2.427918 1.458721 2.548329 3.870070 4.333506 11 C 3.818636 2.602204 2.995817 4.490174 5.297362 12 C 4.399159 3.262774 3.531731 5.048609 5.658596 13 C 4.461435 3.692427 4.384624 5.797425 6.031706 14 C 3.432244 3.106078 4.228213 5.440281 5.366172 15 C 2.967606 2.513029 3.803539 5.045738 5.214264 16 H 4.132685 2.815384 2.670971 4.085112 5.162065 17 H 4.285776 3.131741 3.013544 4.443526 5.058042 18 H 4.987020 4.289081 4.793964 6.115758 6.233208 19 H 2.937713 2.819397 3.842804 4.864715 4.571083 20 H 2.129708 3.131467 3.575754 2.904363 2.179403 21 H 2.914013 3.154735 2.780990 2.173175 1.106802 22 H 3.911145 3.474729 2.176283 1.104942 2.179068 23 H 3.122269 2.135568 1.109913 2.178955 2.918557 24 H 4.199809 4.095934 5.293627 6.439202 6.221323 25 H 5.310558 4.565659 5.331452 6.782610 7.061610 26 H 5.477109 4.297056 4.411405 5.926839 6.656123 27 H 4.579389 3.487765 4.011397 5.454696 6.274877 28 H 3.305432 2.155961 1.109148 2.170669 3.475305 29 H 3.890816 3.451254 4.698784 5.964956 6.216468 30 H 1.089775 2.128237 3.499619 3.937109 3.491435 6 7 8 9 10 6 C 0.000000 7 H 2.769266 0.000000 8 H 2.180248 2.520909 0.000000 9 H 1.108253 3.820655 2.585968 0.000000 10 C 3.840578 4.165340 5.393834 4.518261 0.000000 11 C 5.115485 4.791116 6.344686 5.869383 1.501187 12 C 5.627216 5.636260 6.741446 6.195050 2.366550 13 C 5.742113 6.446384 7.130075 6.057548 2.765463 14 C 4.739311 6.015441 6.436427 4.904544 2.378185 15 C 4.451953 5.372041 6.273664 4.865345 1.377948 16 H 5.230129 4.310783 6.133922 6.111227 2.200627 17 H 5.294488 5.178823 6.104084 5.861316 2.736054 18 H 6.100802 6.902558 7.298637 6.301752 3.639920 19 H 4.026322 5.554076 5.609666 4.071433 2.647414 20 H 1.111163 2.716805 2.433306 1.770023 4.371841 21 H 2.174644 3.088464 1.770013 2.429158 4.506996 22 H 3.484268 1.770243 2.498061 4.324053 4.706765 23 H 3.584089 3.076675 3.882177 4.314646 2.922446 24 H 5.452939 6.993965 7.253722 5.448377 3.353997 25 H 6.670623 7.353602 8.163772 6.978685 3.415911 26 H 6.699519 6.482898 7.719975 7.291326 3.329214 27 H 5.950858 5.620511 7.306993 6.694860 2.187962 28 H 3.900670 2.414976 4.321087 4.898068 2.716486 29 H 5.383492 6.178822 7.257237 5.802183 2.154556 30 H 2.191808 4.122668 4.341974 2.447923 2.654345 11 12 13 14 15 11 C 0.000000 12 C 1.576576 0.000000 13 C 2.674906 1.557426 0.000000 14 C 3.115314 2.674274 1.580531 0.000000 15 C 2.324245 2.704401 2.330787 1.487261 0.000000 16 H 1.100627 2.219772 3.591027 4.091271 3.315626 17 H 2.181127 1.105953 2.174241 3.120493 3.344371 18 H 3.562378 2.175768 1.103322 2.188635 3.291630 19 H 3.586652 3.102253 2.224469 1.103254 2.184365 20 H 5.637155 6.379754 6.575402 5.534128 5.011706 21 H 5.402878 5.447022 5.695016 5.118741 5.271470 22 H 5.084502 5.492735 6.367255 6.209943 5.924018 23 H 3.130407 3.148796 3.990967 4.090876 4.025032 24 H 4.073212 3.584751 2.222269 1.099605 2.189134 25 H 3.127615 2.177427 1.105010 2.186397 2.724491 26 H 2.186989 1.103384 2.176449 3.564961 3.590200 27 H 1.103308 2.220319 3.087897 3.562664 2.583952 28 H 2.688745 3.510994 4.659917 4.735906 4.085602 29 H 2.667510 3.170220 2.771673 2.197772 1.084719 30 H 4.153184 4.723892 4.491942 3.190830 2.688175 16 17 18 19 20 16 H 0.000000 17 H 2.418168 0.000000 18 H 4.330012 2.347160 0.000000 19 H 4.388275 3.166091 2.434404 0.000000 20 H 5.677121 6.128473 7.041365 4.943646 0.000000 21 H 5.348626 4.728050 5.707922 4.199117 3.078800 22 H 4.524002 4.732204 6.565399 5.604931 3.870489 23 H 2.870134 2.346694 4.173844 3.621798 4.371988 24 H 5.103251 4.105740 2.639788 1.775893 6.214606 25 H 4.107107 3.038353 1.773032 3.083794 7.437632 26 H 2.618408 1.773813 2.623171 4.099772 7.426283 27 H 1.769988 3.084169 4.088173 4.270559 6.366457 28 H 2.005036 3.123685 5.184390 4.572900 4.292273 29 H 3.698686 4.033200 3.821227 3.115330 5.821473 30 H 4.679857 4.817142 5.088942 2.844589 2.609862 21 22 23 24 25 21 H 0.000000 22 H 2.522309 0.000000 23 H 2.737466 2.427136 0.000000 24 H 5.942718 7.236535 5.159980 0.000000 25 H 6.773276 7.375246 5.009267 2.408806 0.000000 26 H 6.431583 6.260216 3.978332 4.325458 2.353340 27 H 6.444736 6.078473 4.226072 4.334691 3.158749 28 H 3.830230 2.576272 1.773428 5.819239 5.478889 29 H 6.334442 6.847272 4.968507 2.521586 2.731034 30 H 3.815615 4.999356 4.063985 3.724023 5.196880 26 27 28 29 30 26 H 0.000000 27 H 2.444214 0.000000 28 H 4.199313 3.583261 0.000000 29 H 3.810509 2.452712 4.803362 0.000000 30 H 5.790348 4.727979 4.207542 3.473687 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 1.236855 -1.158696 -0.491401 2 6 0 0.534358 -0.007579 -0.430771 3 6 0 1.148569 1.278466 0.062145 4 6 0 2.682088 1.226641 0.125349 5 6 0 3.162563 -0.091444 0.744466 6 6 0 2.674328 -1.284016 -0.091646 7 1 0 3.099345 1.331853 -0.895027 8 1 0 4.264505 -0.102903 0.819282 9 1 0 2.830122 -2.226177 0.470747 10 6 0 -0.852250 0.014728 -0.883197 11 6 0 -1.691224 1.259561 -0.891866 12 6 0 -2.349323 1.171977 0.538108 13 6 0 -2.862225 -0.223753 1.001190 14 6 0 -2.016875 -1.481515 0.552306 15 6 0 -1.708512 -1.064074 -0.841465 16 1 0 -1.122679 2.195381 -1.003117 17 1 0 -1.600736 1.526443 1.270980 18 1 0 -2.919257 -0.228082 2.103028 19 1 0 -1.127805 -1.603184 1.194116 20 1 0 3.290599 -1.375699 -1.011693 21 1 0 2.779257 -0.180029 1.778990 22 1 0 3.064363 2.085081 0.706592 23 1 0 0.737097 1.499061 1.069089 24 1 0 -2.612896 -2.401710 0.636752 25 1 0 -3.892921 -0.361173 0.627255 26 1 0 -3.191186 1.884426 0.571888 27 1 0 -2.465995 1.260639 -1.677371 28 1 0 0.837639 2.121100 -0.588623 29 1 0 -2.500902 -1.189539 -1.571527 30 1 0 0.781340 -2.077262 -0.860660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8138761 0.6102501 0.5363527 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 412.0568105099 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and prod\reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000980 0.000163 0.000609 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.659395729302E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213252 -0.000116701 0.000192218 2 6 -0.000269772 0.000021782 -0.000101929 3 6 -0.000018607 0.000117523 -0.000049064 4 6 0.000094369 0.000017167 -0.000008894 5 6 -0.000099140 -0.000066128 -0.000031574 6 6 -0.000055636 0.000097169 0.000035677 7 1 -0.000005091 -0.000043914 -0.000002551 8 1 0.000017447 0.000010366 -0.000035021 9 1 -0.000037157 0.000008762 0.000067839 10 6 0.000485772 0.000024287 -0.000168574 11 6 -0.000288080 0.000003633 -0.000045070 12 6 0.000029558 0.000042133 0.000047394 13 6 -0.000014690 0.000001917 0.000060264 14 6 -0.000038975 -0.000098193 -0.000015496 15 6 -0.000081599 -0.000117207 0.000025263 16 1 0.000055564 0.000083379 0.000024477 17 1 0.000010412 -0.000000629 0.000011157 18 1 -0.000011607 -0.000006760 -0.000006238 19 1 0.000006327 0.000022075 0.000019087 20 1 0.000026420 -0.000037776 -0.000061740 21 1 0.000012610 -0.000019586 0.000040047 22 1 0.000019211 0.000028426 -0.000009599 23 1 0.000048947 -0.000090803 -0.000020341 24 1 0.000018152 0.000002146 0.000024599 25 1 -0.000002626 -0.000010831 0.000006794 26 1 -0.000002231 0.000002355 0.000023685 27 1 0.000012770 0.000023951 -0.000008738 28 1 -0.000062538 0.000093860 0.000121525 29 1 -0.000083091 0.000038886 -0.000073331 30 1 0.000020030 -0.000031289 -0.000061867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485772 RMS 0.000089242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219012 RMS 0.000044416 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.68D-05 DEPred=-1.19D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 6.81D-02 DXNew= 5.0454D-01 2.0421D-01 Trust test= 1.41D+00 RLast= 6.81D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00179 0.00348 0.00577 0.00718 0.01131 Eigenvalues --- 0.01277 0.01457 0.01714 0.01790 0.01921 Eigenvalues --- 0.02616 0.02764 0.02995 0.03119 0.03618 Eigenvalues --- 0.04179 0.04255 0.04653 0.04872 0.04992 Eigenvalues --- 0.05240 0.05270 0.05507 0.05729 0.05917 Eigenvalues --- 0.06345 0.06582 0.06883 0.07323 0.07433 Eigenvalues --- 0.07591 0.07952 0.08003 0.08060 0.08958 Eigenvalues --- 0.09009 0.09481 0.09496 0.09537 0.10314 Eigenvalues --- 0.11795 0.12195 0.12456 0.13397 0.14787 Eigenvalues --- 0.16002 0.16905 0.18688 0.19132 0.22012 Eigenvalues --- 0.22458 0.23223 0.24908 0.25026 0.25375 Eigenvalues --- 0.26530 0.28047 0.28060 0.28279 0.31001 Eigenvalues --- 0.32014 0.32186 0.32487 0.32596 0.32719 Eigenvalues --- 0.32780 0.32858 0.32883 0.32952 0.33068 Eigenvalues --- 0.33135 0.33145 0.33186 0.33313 0.33314 Eigenvalues --- 0.33320 0.33360 0.33704 0.33787 0.34852 Eigenvalues --- 0.35454 0.38736 0.47789 0.53739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.34155443D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65846 -0.62126 -0.03720 Iteration 1 RMS(Cart)= 0.01350824 RMS(Int)= 0.00007418 Iteration 2 RMS(Cart)= 0.00010204 RMS(Int)= 0.00001352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55095 0.00017 -0.00012 0.00060 0.00048 2.55143 R2 2.82944 -0.00012 -0.00004 -0.00010 -0.00013 2.82931 R3 2.05938 0.00005 0.00004 0.00019 0.00023 2.05960 R4 2.84975 0.00015 -0.00017 0.00051 0.00033 2.85008 R5 2.75658 -0.00007 -0.00108 0.00033 -0.00075 2.75584 R6 2.90204 0.00009 -0.00019 0.00020 0.00000 2.90205 R7 2.09743 -0.00004 -0.00034 -0.00010 -0.00044 2.09699 R8 2.09599 0.00004 0.00020 0.00008 0.00029 2.09627 R9 2.89783 0.00001 -0.00002 -0.00003 -0.00005 2.89778 R10 2.09269 -0.00001 0.00000 -0.00007 -0.00007 2.09262 R11 2.08804 0.00002 -0.00001 0.00008 0.00007 2.08811 R12 2.90286 -0.00011 0.00006 -0.00029 -0.00022 2.90264 R13 2.08728 0.00001 -0.00001 0.00006 0.00005 2.08733 R14 2.09155 0.00004 -0.00001 0.00014 0.00013 2.09168 R15 2.09429 0.00001 -0.00006 0.00007 0.00001 2.09430 R16 2.09979 0.00006 0.00011 0.00026 0.00037 2.10016 R17 2.83683 0.00022 -0.00039 0.00135 0.00097 2.83780 R18 2.60394 0.00020 -0.00029 0.00090 0.00061 2.60456 R19 2.97930 0.00009 -0.00045 0.00062 0.00017 2.97947 R20 2.07988 0.00010 0.00002 0.00046 0.00048 2.08036 R21 2.08495 0.00000 0.00013 -0.00006 0.00007 2.08502 R22 2.94311 0.00005 -0.00019 0.00023 0.00003 2.94314 R23 2.08995 0.00001 -0.00015 0.00012 -0.00004 2.08991 R24 2.08509 0.00001 0.00003 0.00002 0.00005 2.08514 R25 2.98677 0.00004 0.00006 0.00015 0.00021 2.98698 R26 2.08498 0.00000 -0.00001 -0.00003 -0.00004 2.08494 R27 2.08817 0.00000 0.00000 0.00001 0.00001 2.08817 R28 2.81052 0.00008 -0.00035 0.00055 0.00020 2.81071 R29 2.08485 0.00001 -0.00012 0.00009 -0.00003 2.08482 R30 2.07795 -0.00001 0.00006 -0.00008 -0.00002 2.07794 R31 2.04982 0.00011 0.00025 0.00039 0.00064 2.05046 A1 2.16398 0.00003 0.00047 0.00056 0.00098 2.16496 A2 2.11351 0.00001 -0.00016 -0.00004 -0.00017 2.11334 A3 2.00558 -0.00005 -0.00030 -0.00057 -0.00084 2.00473 A4 2.12933 -0.00008 -0.00046 -0.00104 -0.00157 2.12776 A5 2.08724 0.00009 0.00007 0.00087 0.00097 2.08821 A6 2.06632 -0.00001 0.00042 0.00018 0.00063 2.06695 A7 1.97294 -0.00002 -0.00126 -0.00107 -0.00241 1.97053 A8 1.89129 -0.00002 0.00038 -0.00093 -0.00053 1.89077 A9 1.91976 0.00005 0.00051 0.00178 0.00232 1.92208 A10 1.91725 -0.00001 0.00020 -0.00044 -0.00022 1.91703 A11 1.90680 0.00002 0.00022 0.00094 0.00119 1.90799 A12 1.85186 -0.00002 0.00003 -0.00025 -0.00023 1.85163 A13 1.93746 -0.00001 -0.00047 -0.00088 -0.00141 1.93605 A14 1.91254 0.00000 0.00008 0.00008 0.00016 1.91270 A15 1.91868 0.00002 0.00005 0.00048 0.00055 1.91923 A16 1.91305 0.00001 0.00043 -0.00008 0.00037 1.91342 A17 1.92518 -0.00002 -0.00019 0.00026 0.00009 1.92526 A18 1.85514 0.00000 0.00014 0.00020 0.00033 1.85547 A19 1.92620 0.00005 0.00093 0.00024 0.00113 1.92733 A20 1.92714 -0.00002 -0.00003 -0.00037 -0.00040 1.92675 A21 1.91522 -0.00001 -0.00041 0.00033 -0.00007 1.91515 A22 1.92400 -0.00003 -0.00022 -0.00053 -0.00073 1.92327 A23 1.91404 -0.00001 -0.00019 0.00030 0.00012 1.91416 A24 1.85601 0.00001 -0.00013 0.00003 -0.00010 1.85590 A25 1.96653 0.00004 0.00141 0.00099 0.00236 1.96888 A26 1.91942 -0.00001 0.00004 -0.00041 -0.00036 1.91906 A27 1.89474 -0.00002 -0.00101 -0.00022 -0.00121 1.89353 A28 1.91677 -0.00003 -0.00024 -0.00046 -0.00069 1.91608 A29 1.91608 0.00002 -0.00020 -0.00005 -0.00024 1.91583 A30 1.84634 0.00002 -0.00010 0.00009 -0.00001 1.84632 A31 2.14804 -0.00002 0.00048 -0.00043 0.00005 2.14809 A32 2.17647 0.00007 0.00153 0.00032 0.00184 2.17831 A33 1.87769 -0.00007 -0.00054 -0.00091 -0.00145 1.87624 A34 1.75380 -0.00002 0.00016 0.00007 0.00023 1.75403 A35 2.00089 -0.00002 -0.00056 -0.00024 -0.00080 2.00009 A36 1.97945 0.00003 0.00027 0.00036 0.00063 1.98008 A37 1.93322 -0.00003 -0.00052 -0.00040 -0.00092 1.93230 A38 1.93123 0.00004 0.00040 0.00039 0.00079 1.93202 A39 1.86497 -0.00001 0.00024 -0.00016 0.00008 1.86505 A40 2.04535 0.00002 -0.00021 -0.00012 -0.00033 2.04502 A41 1.87622 -0.00001 -0.00015 0.00011 -0.00004 1.87618 A42 1.88639 0.00001 0.00009 0.00025 0.00035 1.88674 A43 1.88926 0.00000 -0.00002 -0.00004 -0.00006 1.88920 A44 1.89471 -0.00002 0.00021 -0.00008 0.00013 1.89484 A45 1.86419 0.00000 0.00011 -0.00013 -0.00002 1.86417 A46 2.04045 0.00002 -0.00051 -0.00022 -0.00074 2.03971 A47 1.89387 0.00000 0.00014 0.00014 0.00029 1.89415 A48 1.89443 0.00000 0.00008 0.00021 0.00029 1.89472 A49 1.88404 -0.00001 0.00020 -0.00003 0.00018 1.88422 A50 1.87948 -0.00001 0.00012 0.00002 0.00014 1.87962 A51 1.86423 0.00000 0.00000 -0.00012 -0.00012 1.86411 A52 1.72510 0.00003 -0.00043 0.00027 -0.00016 1.72493 A53 1.93217 -0.00002 0.00012 -0.00052 -0.00040 1.93177 A54 1.93289 -0.00001 0.00027 -0.00003 0.00024 1.93313 A55 1.99220 -0.00002 -0.00043 0.00005 -0.00038 1.99183 A56 2.00340 0.00002 0.00026 0.00033 0.00059 2.00399 A57 1.87532 0.00000 0.00019 -0.00012 0.00007 1.87539 A58 1.95731 -0.00002 0.00041 0.00052 0.00093 1.95824 A59 2.12247 -0.00002 -0.00082 -0.00045 -0.00126 2.12120 A60 2.03399 0.00004 -0.00027 -0.00004 -0.00031 2.03368 D1 -0.00545 -0.00002 -0.00491 -0.00258 -0.00750 -0.01296 D2 3.10941 0.00002 -0.00400 -0.00217 -0.00618 3.10323 D3 -3.12952 -0.00002 -0.00602 0.00060 -0.00543 -3.13494 D4 -0.01465 0.00002 -0.00511 0.00101 -0.00410 -0.01876 D5 0.27397 -0.00001 -0.00488 -0.00419 -0.00907 0.26489 D6 2.41863 -0.00004 -0.00418 -0.00438 -0.00857 2.41006 D7 -1.85214 -0.00004 -0.00484 -0.00462 -0.00946 -1.86160 D8 -2.88418 -0.00001 -0.00384 -0.00719 -0.01103 -2.89521 D9 -0.73952 -0.00004 -0.00313 -0.00738 -0.01052 -0.75004 D10 1.27290 -0.00004 -0.00380 -0.00762 -0.01141 1.26149 D11 0.26072 0.00003 0.01138 0.00839 0.01976 0.28048 D12 -1.86866 0.00007 0.01168 0.01031 0.02199 -1.84666 D13 2.39726 0.00008 0.01116 0.01016 0.02130 2.41857 D14 -2.85445 -0.00001 0.01048 0.00798 0.01845 -2.83600 D15 1.29936 0.00003 0.01079 0.00989 0.02068 1.32004 D16 -0.71791 0.00004 0.01026 0.00974 0.01999 -0.69792 D17 -3.10634 -0.00009 -0.00294 -0.00480 -0.00773 -3.11406 D18 0.50980 -0.00001 -0.00685 -0.00172 -0.00857 0.50123 D19 0.00949 -0.00005 -0.00207 -0.00442 -0.00649 0.00300 D20 -2.65756 0.00003 -0.00598 -0.00135 -0.00733 -2.66489 D21 -0.77495 0.00000 -0.00815 -0.00736 -0.01550 -0.79045 D22 1.34057 0.00000 -0.00786 -0.00799 -0.01585 1.32472 D23 -2.90986 0.00002 -0.00762 -0.00742 -0.01504 -2.92490 D24 1.33980 -0.00005 -0.00838 -0.00959 -0.01797 1.32184 D25 -2.82787 -0.00004 -0.00809 -0.01021 -0.01832 -2.84618 D26 -0.79511 -0.00003 -0.00785 -0.00965 -0.01751 -0.81261 D27 -2.91871 -0.00007 -0.00810 -0.00960 -0.01769 -2.93640 D28 -0.80319 -0.00006 -0.00781 -0.01022 -0.01804 -0.82123 D29 1.22957 -0.00005 -0.00758 -0.00966 -0.01722 1.21234 D30 1.04622 0.00001 -0.00101 0.00098 -0.00005 1.04617 D31 -3.10538 -0.00001 -0.00068 0.00022 -0.00047 -3.10585 D32 -1.06503 -0.00001 -0.00111 0.00024 -0.00087 -1.06591 D33 -1.06899 0.00001 -0.00109 0.00151 0.00042 -1.06857 D34 1.06259 -0.00001 -0.00076 0.00076 -0.00001 1.06259 D35 3.10294 -0.00001 -0.00119 0.00077 -0.00041 3.10254 D36 -3.10583 0.00001 -0.00140 0.00117 -0.00025 -3.10608 D37 -0.97425 0.00000 -0.00107 0.00041 -0.00067 -0.97492 D38 1.06610 -0.00001 -0.00150 0.00043 -0.00108 1.06503 D39 -0.78048 0.00000 0.00744 0.00468 0.01212 -0.76836 D40 -2.92662 0.00001 0.00658 0.00485 0.01144 -2.91519 D41 1.33351 0.00000 0.00696 0.00503 0.01199 1.34549 D42 -2.91392 0.00001 0.00701 0.00534 0.01236 -2.90156 D43 1.22312 0.00002 0.00615 0.00551 0.01167 1.23479 D44 -0.79993 0.00001 0.00653 0.00569 0.01222 -0.78771 D45 1.33147 0.00001 0.00741 0.00543 0.01284 1.34431 D46 -0.81467 0.00003 0.00655 0.00560 0.01215 -0.80252 D47 -2.83773 0.00002 0.00693 0.00578 0.01271 -2.82502 D48 -1.58938 0.00007 -0.00386 0.00260 -0.00126 -1.59065 D49 0.48388 0.00001 -0.00464 0.00205 -0.00259 0.48129 D50 2.63258 0.00002 -0.00454 0.00193 -0.00261 2.62998 D51 1.14716 0.00003 -0.00007 0.00025 0.00018 1.14734 D52 -3.06276 -0.00003 -0.00084 -0.00030 -0.00114 -3.06391 D53 -0.91406 -0.00002 -0.00075 -0.00041 -0.00116 -0.91522 D54 1.14795 -0.00006 0.00355 -0.00205 0.00150 1.14945 D55 -2.60844 -0.00005 0.00239 -0.00197 0.00042 -2.60802 D56 -1.58031 0.00000 -0.00001 0.00057 0.00057 -1.57975 D57 0.94648 0.00002 -0.00116 0.00065 -0.00051 0.94597 D58 -0.74328 -0.00004 -0.00123 -0.00153 -0.00276 -0.74604 D59 1.38736 -0.00003 -0.00153 -0.00157 -0.00310 1.38426 D60 -2.88944 -0.00004 -0.00144 -0.00154 -0.00297 -2.89242 D61 -2.86522 0.00000 -0.00044 -0.00110 -0.00155 -2.86677 D62 -0.73458 0.00001 -0.00074 -0.00115 -0.00189 -0.73647 D63 1.27179 0.00001 -0.00065 -0.00111 -0.00176 1.27003 D64 1.35300 0.00000 -0.00066 -0.00090 -0.00157 1.35143 D65 -2.79954 0.00001 -0.00096 -0.00095 -0.00191 -2.80145 D66 -0.79317 0.00001 -0.00087 -0.00092 -0.00178 -0.79495 D67 0.62455 -0.00001 0.00166 0.00111 0.00277 0.62733 D68 2.75908 0.00000 0.00168 0.00103 0.00271 2.76179 D69 -1.50436 0.00000 0.00180 0.00108 0.00288 -1.50148 D70 -1.49933 -0.00001 0.00203 0.00108 0.00311 -1.49622 D71 0.63520 0.00000 0.00205 0.00100 0.00305 0.63825 D72 2.65495 0.00000 0.00217 0.00105 0.00321 2.65816 D73 2.76645 0.00000 0.00180 0.00130 0.00310 2.76956 D74 -1.38221 0.00001 0.00182 0.00122 0.00304 -1.37917 D75 0.63754 0.00001 0.00194 0.00126 0.00321 0.64075 D76 -0.71034 0.00002 -0.00109 -0.00010 -0.00118 -0.71152 D77 1.38560 0.00001 -0.00175 -0.00011 -0.00186 1.38374 D78 -2.81935 -0.00001 -0.00126 -0.00061 -0.00187 -2.82123 D79 -2.84995 0.00001 -0.00108 -0.00011 -0.00119 -2.85113 D80 -0.75401 0.00000 -0.00174 -0.00012 -0.00186 -0.75587 D81 1.32422 -0.00002 -0.00125 -0.00062 -0.00187 1.32235 D82 1.42634 0.00002 -0.00124 0.00004 -0.00120 1.42514 D83 -2.76091 0.00001 -0.00190 0.00003 -0.00188 -2.76279 D84 -0.68268 -0.00001 -0.00141 -0.00048 -0.00189 -0.68457 D85 1.19018 -0.00001 0.00086 0.00000 0.00086 1.19104 D86 -1.37015 0.00000 0.00218 0.00010 0.00227 -1.36787 D87 -0.86068 0.00001 0.00115 0.00043 0.00158 -0.85910 D88 2.86218 0.00002 0.00246 0.00053 0.00299 2.86517 D89 -3.03667 0.00001 0.00103 0.00027 0.00130 -3.03537 D90 0.68619 0.00002 0.00234 0.00036 0.00271 0.68890 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.050299 0.001800 NO RMS Displacement 0.013506 0.001200 NO Predicted change in Energy=-8.152624D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275722 -1.026702 -0.607208 2 6 0 0.538316 0.082430 -0.385877 3 6 0 1.111850 1.297549 0.299111 4 6 0 2.646823 1.288755 0.345390 5 6 0 3.174121 -0.087091 0.770165 6 6 0 2.715688 -1.166551 -0.221768 7 1 0 3.049856 1.549792 -0.652451 8 1 0 4.276635 -0.073231 0.836011 9 1 0 2.896228 -2.171972 0.208079 10 6 0 -0.845040 0.132361 -0.844735 11 6 0 -1.723327 1.337897 -0.670408 12 6 0 -2.389040 1.009606 0.720608 13 6 0 -2.864217 -0.455160 0.953622 14 6 0 -1.976190 -1.602533 0.326426 15 6 0 -1.668700 -0.964247 -0.981358 16 1 0 -1.182986 2.296066 -0.627001 17 1 0 -1.656322 1.265371 1.508516 18 1 0 -2.931988 -0.633050 2.040378 19 1 0 -1.089283 -1.795669 0.953504 20 1 0 3.333879 -1.116541 -1.143971 21 1 0 2.804725 -0.331995 1.784429 22 1 0 3.007806 2.068909 1.039675 23 1 0 0.704258 1.341868 1.330273 24 1 0 -2.543625 -2.542023 0.259438 25 1 0 -3.886534 -0.561999 0.548030 26 1 0 -3.251506 1.684445 0.855721 27 1 0 -2.491336 1.438930 -1.456106 28 1 0 0.765270 2.221033 -0.208438 29 1 0 -2.451592 -0.995989 -1.731972 30 1 0 0.849256 -1.895114 -1.109063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350159 0.000000 3 C 2.500083 1.508199 0.000000 4 C 2.854594 2.536883 1.535696 0.000000 5 C 2.526647 2.883165 2.528257 1.533437 0.000000 6 C 1.497206 2.515519 2.985867 2.520900 1.536009 7 H 3.128566 2.920967 2.173699 1.107367 2.172248 8 H 3.463736 3.936022 3.490439 2.179908 1.104565 9 H 2.145315 3.315850 3.902547 3.472418 2.177130 10 C 2.428472 1.458326 2.548620 3.866103 4.337017 11 C 3.819636 2.602342 2.996635 4.486923 5.300079 12 C 4.397741 3.263951 3.537909 5.057532 5.670446 13 C 4.461160 3.696010 4.394255 5.812293 6.052327 14 C 3.431936 3.109536 4.236415 5.452720 5.386945 15 C 2.968756 2.514170 3.806151 5.045793 5.223998 16 H 4.133572 2.814463 2.668518 4.077703 5.159059 17 H 4.280977 3.131215 3.021005 4.457630 5.070256 18 H 4.986932 4.294372 4.807478 6.139174 6.260678 19 H 2.936048 2.823167 3.852430 4.882823 4.596680 20 H 2.128895 3.134870 3.584373 2.911304 2.179267 21 H 2.922395 3.165215 2.779822 2.173154 1.106871 22 H 3.910901 3.475152 2.176714 1.104980 2.179136 23 H 3.112961 2.135156 1.109680 2.178618 2.907898 24 H 4.199367 4.099090 5.301545 6.451589 6.243409 25 H 5.310312 4.568016 5.338888 6.793461 7.080095 26 H 5.475972 4.297763 4.415697 5.933574 6.665910 27 H 4.581561 3.487732 4.010452 5.446891 6.275542 28 H 3.311701 2.157919 1.109299 2.171661 3.476732 29 H 3.893444 3.451739 4.699333 5.960648 6.223779 30 H 1.089896 2.128465 3.499287 3.934934 3.493629 6 7 8 9 10 6 C 0.000000 7 H 2.770501 0.000000 8 H 2.179633 2.520854 0.000000 9 H 1.108258 3.823041 2.589312 0.000000 10 C 3.841099 4.149253 5.394323 4.518346 0.000000 11 C 5.116483 4.777918 6.345086 5.867811 1.501698 12 C 5.628675 5.635484 6.754041 6.190249 2.367234 13 C 5.746561 6.447912 7.152025 6.056897 2.767010 14 C 4.743872 6.013027 6.457264 4.907008 2.379280 15 C 4.454298 5.356618 6.280426 4.869490 1.378272 16 H 5.230066 4.298200 6.128738 6.107430 2.200735 17 H 5.293638 5.186404 6.119158 5.850827 2.734900 18 H 6.107223 6.913652 7.329949 6.300294 3.642126 19 H 4.031732 5.559107 5.636814 4.072046 2.647757 20 H 1.111359 2.726095 2.428500 1.770173 4.371802 21 H 2.174680 3.088623 1.770021 2.424616 4.522047 22 H 3.484935 1.770463 2.498033 4.323086 4.705916 23 H 3.570273 3.078353 3.874104 4.290818 2.931533 24 H 5.457459 6.990102 7.276216 5.452667 3.355103 25 H 6.674385 7.349445 8.182858 6.979502 3.416522 26 H 6.700491 6.480732 7.730636 7.286016 3.330405 27 H 5.951910 5.600265 7.303825 6.695818 2.188879 28 H 3.908968 2.422199 4.322523 4.900302 2.713028 29 H 5.386148 6.157296 7.260513 5.809123 2.154384 30 H 2.191271 4.113213 4.341601 2.449818 2.655402 11 12 13 14 15 11 C 0.000000 12 C 1.576665 0.000000 13 C 2.674725 1.557443 0.000000 14 C 3.115083 2.673779 1.580643 0.000000 15 C 2.323692 2.704011 2.330790 1.487366 0.000000 16 H 1.100882 2.219368 3.590843 4.091120 3.315287 17 H 2.181160 1.105934 2.174199 3.118416 3.342278 18 H 3.562843 2.175983 1.103302 2.188853 3.291880 19 H 3.585852 3.100512 2.224265 1.103238 2.184189 20 H 5.641264 6.383491 6.576756 5.531283 5.007538 21 H 5.414612 5.468711 5.730821 5.157246 5.297250 22 H 5.083541 5.509072 6.392103 6.231246 5.929108 23 H 3.145776 3.170265 4.013126 4.106337 4.036426 24 H 4.073240 3.584779 2.222537 1.099596 2.189622 25 H 3.126286 2.177663 1.105013 2.186603 2.723898 26 H 2.187349 1.103409 2.176577 3.565222 3.591059 27 H 1.103344 2.221006 3.087621 3.562764 2.584062 28 H 2.680757 3.504333 4.656776 4.735117 4.082600 29 H 2.665391 3.168828 2.770410 2.197932 1.085056 30 H 4.154872 4.719286 4.485312 3.182669 2.687550 16 17 18 19 20 16 H 0.000000 17 H 2.418018 0.000000 18 H 4.330547 2.348234 0.000000 19 H 4.387376 3.162204 2.434859 0.000000 20 H 5.684647 6.132805 7.045206 4.942163 0.000000 21 H 5.350097 4.746435 5.750306 4.242178 3.077505 22 H 4.515767 4.756004 6.601753 5.632808 3.875787 23 H 2.881511 2.368535 4.198432 3.633576 4.368130 24 H 5.103353 4.104114 2.639460 1.775918 6.208591 25 H 4.105899 3.039023 1.772938 3.083985 7.436717 26 H 2.617503 1.773803 2.622267 4.098288 7.430450 27 H 1.770276 3.084859 4.088113 4.270200 6.368751 28 H 1.994123 3.118545 5.183886 4.574207 4.314206 29 H 3.697018 4.030752 3.820095 3.115631 5.816523 30 H 4.682775 4.808150 5.080314 2.832315 2.603987 21 22 23 24 25 21 H 0.000000 22 H 2.521952 0.000000 23 H 2.723975 2.432976 0.000000 24 H 5.984536 7.258640 5.174943 0.000000 25 H 6.808417 7.395629 5.031102 2.409810 0.000000 26 H 6.450308 6.273806 3.998828 4.326625 2.354665 27 H 6.456432 6.071768 4.240890 4.335183 3.157033 28 H 3.827381 2.570972 1.773213 5.818453 5.473280 29 H 6.358838 6.846945 4.980191 2.522777 2.728702 30 H 3.826159 4.998990 4.055790 3.715229 5.191422 26 27 28 29 30 26 H 0.000000 27 H 2.445952 0.000000 28 H 4.189851 3.574051 0.000000 29 H 3.810609 2.450819 4.797768 0.000000 30 H 5.787044 4.732425 4.214362 3.477360 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 1.234078 -1.160673 -0.480423 2 6 0 0.534827 -0.007089 -0.423671 3 6 0 1.153192 1.276500 0.070989 4 6 0 2.687421 1.223666 0.112389 5 6 0 3.173613 -0.090651 0.734978 6 6 0 2.672032 -1.289541 -0.083803 7 1 0 3.090091 1.320170 -0.914649 8 1 0 4.276524 -0.103819 0.793958 9 1 0 2.823673 -2.225466 0.490030 10 6 0 -0.850083 0.020129 -0.879739 11 6 0 -1.687425 1.266701 -0.883275 12 6 0 -2.351423 1.170811 0.543534 13 6 0 -2.871667 -0.226538 0.993415 14 6 0 -2.026602 -1.483163 0.540435 15 6 0 -1.709894 -1.056626 -0.848817 16 1 0 -1.116050 2.202208 -0.984755 17 1 0 -1.604081 1.516192 1.281965 18 1 0 -2.935812 -0.238807 2.094782 19 1 0 -1.141045 -1.610454 1.185971 20 1 0 3.283569 -1.397533 -1.005475 21 1 0 2.805223 -0.169891 1.775734 22 1 0 3.079377 2.085794 0.681674 23 1 0 0.756119 1.486895 1.085610 24 1 0 -2.624655 -2.402808 0.615919 25 1 0 -3.900350 -0.358358 0.611987 26 1 0 -3.190439 1.886514 0.580035 27 1 0 -2.458490 1.275467 -1.672420 28 1 0 0.832288 2.125426 -0.566891 29 1 0 -2.499822 -1.173388 -1.583478 30 1 0 0.775476 -2.079296 -0.846058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8185943 0.6090211 0.5347658 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 411.9549799921 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and prod\reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001061 0.000076 0.000665 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.659300430364E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032210 0.000095854 0.000125352 2 6 -0.000116249 -0.000168678 0.000043373 3 6 0.000044918 0.000133805 -0.000231835 4 6 0.000032481 0.000067657 0.000014369 5 6 -0.000065008 -0.000044300 0.000038661 6 6 -0.000045436 0.000050534 -0.000042926 7 1 -0.000005810 -0.000026361 -0.000004700 8 1 0.000041647 0.000011302 0.000006116 9 1 -0.000030080 -0.000038889 0.000054179 10 6 -0.000027390 -0.000080724 -0.000132353 11 6 -0.000115750 0.000007779 0.000043795 12 6 0.000006472 -0.000027847 -0.000046748 13 6 0.000048322 -0.000003838 -0.000022147 14 6 0.000006915 0.000030687 -0.000074441 15 6 -0.000014457 0.000080903 0.000101879 16 1 0.000032044 0.000029241 -0.000022579 17 1 0.000015727 0.000003933 0.000007553 18 1 0.000007567 0.000000042 -0.000009169 19 1 0.000013053 -0.000005931 0.000024375 20 1 0.000015539 -0.000033419 -0.000004658 21 1 0.000013914 -0.000006064 0.000001513 22 1 -0.000009158 0.000008363 -0.000035351 23 1 -0.000034437 -0.000038490 0.000081553 24 1 0.000016436 0.000038469 -0.000005745 25 1 0.000009564 -0.000000298 0.000003453 26 1 0.000017869 -0.000014310 -0.000004999 27 1 0.000056866 -0.000030328 0.000069033 28 1 0.000014149 -0.000066936 0.000105797 29 1 0.000015169 -0.000010153 0.000017011 30 1 0.000022914 0.000037995 -0.000100360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231835 RMS 0.000057444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121943 RMS 0.000030661 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.53D-06 DEPred=-8.15D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 8.76D-02 DXNew= 5.0454D-01 2.6278D-01 Trust test= 1.17D+00 RLast= 8.76D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00348 0.00576 0.00717 0.01198 Eigenvalues --- 0.01275 0.01477 0.01713 0.01798 0.01940 Eigenvalues --- 0.02592 0.02765 0.03033 0.03130 0.03620 Eigenvalues --- 0.04178 0.04211 0.04653 0.04868 0.04993 Eigenvalues --- 0.05240 0.05287 0.05472 0.05726 0.05919 Eigenvalues --- 0.06350 0.06587 0.06912 0.07317 0.07427 Eigenvalues --- 0.07591 0.07963 0.08003 0.08046 0.08951 Eigenvalues --- 0.09006 0.09465 0.09516 0.09542 0.10313 Eigenvalues --- 0.11836 0.12194 0.12454 0.13408 0.14826 Eigenvalues --- 0.16004 0.16984 0.18666 0.19138 0.22061 Eigenvalues --- 0.22447 0.23246 0.24928 0.25075 0.25380 Eigenvalues --- 0.26534 0.27986 0.28070 0.28313 0.30965 Eigenvalues --- 0.31934 0.32248 0.32477 0.32617 0.32760 Eigenvalues --- 0.32843 0.32880 0.32930 0.33029 0.33072 Eigenvalues --- 0.33135 0.33162 0.33200 0.33313 0.33315 Eigenvalues --- 0.33327 0.33533 0.33672 0.33794 0.34845 Eigenvalues --- 0.35491 0.39047 0.48162 0.54179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.50482319D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29119 -0.30816 -0.08777 0.10474 Iteration 1 RMS(Cart)= 0.00450272 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55143 -0.00010 0.00013 -0.00027 -0.00014 2.55129 R2 2.82931 -0.00005 -0.00009 0.00003 -0.00006 2.82925 R3 2.05960 0.00001 0.00007 0.00000 0.00006 2.05967 R4 2.85008 0.00003 0.00011 -0.00006 0.00005 2.85013 R5 2.75584 -0.00007 -0.00028 -0.00011 -0.00039 2.75545 R6 2.90205 0.00001 0.00001 -0.00013 -0.00012 2.90193 R7 2.09699 0.00009 -0.00011 0.00033 0.00022 2.09721 R8 2.09627 -0.00011 0.00009 -0.00045 -0.00035 2.09592 R9 2.89778 0.00005 -0.00001 0.00012 0.00012 2.89789 R10 2.09262 0.00000 -0.00001 -0.00002 -0.00003 2.09259 R11 2.08811 -0.00002 0.00003 -0.00010 -0.00007 2.08804 R12 2.90264 0.00000 -0.00007 0.00018 0.00011 2.90274 R13 2.08733 0.00004 0.00002 0.00014 0.00016 2.08748 R14 2.09168 0.00000 0.00005 -0.00005 0.00000 2.09168 R15 2.09430 0.00005 0.00001 0.00018 0.00018 2.09449 R16 2.10016 0.00001 0.00011 0.00000 0.00011 2.10027 R17 2.83780 -0.00001 0.00025 -0.00020 0.00005 2.83785 R18 2.60456 -0.00012 0.00015 -0.00041 -0.00026 2.60429 R19 2.97947 -0.00007 0.00005 -0.00042 -0.00037 2.97909 R20 2.08036 0.00004 0.00014 0.00008 0.00022 2.08058 R21 2.08502 -0.00009 0.00002 -0.00034 -0.00032 2.08470 R22 2.94314 -0.00004 0.00003 -0.00021 -0.00018 2.94296 R23 2.08991 0.00002 0.00000 0.00004 0.00004 2.08995 R24 2.08514 -0.00002 0.00001 -0.00009 -0.00008 2.08507 R25 2.98698 -0.00006 0.00008 -0.00032 -0.00024 2.98674 R26 2.08494 -0.00001 -0.00001 -0.00004 -0.00005 2.08489 R27 2.08817 -0.00001 0.00000 -0.00004 -0.00004 2.08814 R28 2.81071 -0.00010 0.00009 -0.00047 -0.00037 2.81034 R29 2.08482 0.00003 0.00000 0.00007 0.00007 2.08489 R30 2.07794 -0.00004 -0.00001 -0.00014 -0.00014 2.07779 R31 2.05046 -0.00002 0.00018 -0.00014 0.00004 2.05050 A1 2.16496 0.00005 0.00020 0.00036 0.00056 2.16551 A2 2.11334 -0.00003 -0.00001 -0.00027 -0.00027 2.11307 A3 2.00473 -0.00002 -0.00019 -0.00011 -0.00030 2.00444 A4 2.12776 -0.00003 -0.00035 -0.00039 -0.00075 2.12701 A5 2.08821 0.00005 0.00026 0.00031 0.00058 2.08878 A6 2.06695 -0.00003 0.00013 0.00005 0.00019 2.06714 A7 1.97053 0.00002 -0.00060 -0.00036 -0.00098 1.96955 A8 1.89077 -0.00002 -0.00028 -0.00020 -0.00048 1.89029 A9 1.92208 0.00000 0.00074 0.00031 0.00105 1.92314 A10 1.91703 -0.00001 -0.00023 0.00013 -0.00009 1.91694 A11 1.90799 0.00002 0.00048 0.00017 0.00066 1.90865 A12 1.85163 -0.00001 -0.00008 -0.00004 -0.00013 1.85151 A13 1.93605 -0.00005 -0.00043 -0.00052 -0.00095 1.93510 A14 1.91270 0.00001 0.00008 -0.00002 0.00006 1.91276 A15 1.91923 0.00001 0.00015 0.00011 0.00026 1.91949 A16 1.91342 0.00002 0.00008 -0.00001 0.00008 1.91350 A17 1.92526 0.00002 0.00004 0.00038 0.00042 1.92568 A18 1.85547 -0.00001 0.00010 0.00008 0.00018 1.85565 A19 1.92733 -0.00001 0.00023 -0.00011 0.00011 1.92744 A20 1.92675 0.00000 -0.00011 0.00001 -0.00010 1.92665 A21 1.91515 0.00001 0.00003 0.00002 0.00004 1.91520 A22 1.92327 0.00001 -0.00019 0.00010 -0.00009 1.92318 A23 1.91416 0.00001 0.00005 0.00007 0.00012 1.91428 A24 1.85590 -0.00001 -0.00002 -0.00008 -0.00010 1.85581 A25 1.96888 0.00000 0.00049 0.00035 0.00083 1.96971 A26 1.91906 -0.00002 -0.00016 -0.00029 -0.00044 1.91862 A27 1.89353 0.00001 -0.00021 0.00003 -0.00018 1.89335 A28 1.91608 0.00001 -0.00025 0.00001 -0.00023 1.91585 A29 1.91583 0.00000 0.00006 -0.00012 -0.00005 1.91578 A30 1.84632 0.00000 0.00003 -0.00001 0.00002 1.84634 A31 2.14809 -0.00004 -0.00015 -0.00035 -0.00049 2.14759 A32 2.17831 -0.00003 0.00010 -0.00011 -0.00001 2.17830 A33 1.87624 0.00005 -0.00045 0.00000 -0.00045 1.87579 A34 1.75403 -0.00005 -0.00010 -0.00018 -0.00028 1.75375 A35 2.00009 0.00002 -0.00022 -0.00004 -0.00026 1.99982 A36 1.98008 -0.00001 0.00025 -0.00021 0.00004 1.98012 A37 1.93230 0.00001 -0.00033 0.00040 0.00007 1.93237 A38 1.93202 0.00003 0.00036 -0.00012 0.00024 1.93226 A39 1.86505 0.00000 0.00005 0.00014 0.00019 1.86525 A40 2.04502 0.00001 -0.00008 -0.00005 -0.00013 2.04489 A41 1.87618 0.00000 -0.00004 -0.00001 -0.00006 1.87612 A42 1.88674 -0.00001 0.00013 -0.00008 0.00005 1.88679 A43 1.88920 -0.00001 -0.00003 0.00007 0.00004 1.88924 A44 1.89484 0.00001 0.00005 0.00000 0.00005 1.89489 A45 1.86417 0.00000 -0.00001 0.00007 0.00006 1.86423 A46 2.03971 -0.00001 -0.00012 0.00002 -0.00011 2.03961 A47 1.89415 0.00000 0.00007 -0.00003 0.00004 1.89419 A48 1.89472 0.00000 0.00006 0.00000 0.00006 1.89477 A49 1.88422 -0.00001 0.00004 -0.00006 -0.00002 1.88420 A50 1.87962 0.00001 0.00001 0.00002 0.00003 1.87965 A51 1.86411 0.00000 -0.00005 0.00006 0.00001 1.86412 A52 1.72493 0.00001 0.00008 -0.00018 -0.00009 1.72484 A53 1.93177 -0.00002 -0.00020 0.00003 -0.00016 1.93161 A54 1.93313 0.00001 0.00010 -0.00001 0.00010 1.93322 A55 1.99183 0.00001 -0.00017 0.00023 0.00005 1.99188 A56 2.00399 -0.00001 0.00019 -0.00017 0.00002 2.00401 A57 1.87539 0.00000 -0.00001 0.00008 0.00007 1.87546 A58 1.95824 -0.00002 0.00009 0.00006 0.00015 1.95839 A59 2.12120 0.00001 -0.00022 0.00022 0.00000 2.12120 A60 2.03368 0.00003 0.00014 0.00010 0.00024 2.03392 D1 -0.01296 0.00004 -0.00161 0.00158 -0.00003 -0.01299 D2 3.10323 0.00006 0.00046 0.00012 0.00058 3.10380 D3 -3.13494 0.00005 -0.00180 0.00251 0.00071 -3.13423 D4 -0.01876 0.00006 0.00027 0.00105 0.00131 -0.01744 D5 0.26489 -0.00002 -0.00209 -0.00371 -0.00580 0.25909 D6 2.41006 -0.00003 -0.00217 -0.00366 -0.00584 2.40422 D7 -1.86160 -0.00003 -0.00234 -0.00382 -0.00615 -1.86775 D8 -2.89521 -0.00002 -0.00190 -0.00460 -0.00650 -2.90170 D9 -0.75004 -0.00003 -0.00199 -0.00455 -0.00654 -0.75658 D10 1.26149 -0.00003 -0.00216 -0.00470 -0.00685 1.25463 D11 0.28048 -0.00001 0.00448 0.00193 0.00641 0.28689 D12 -1.84666 0.00001 0.00536 0.00213 0.00749 -1.83917 D13 2.41857 0.00002 0.00522 0.00213 0.00734 2.42591 D14 -2.83600 -0.00003 0.00243 0.00337 0.00580 -2.83020 D15 1.32004 -0.00001 0.00331 0.00358 0.00689 1.32693 D16 -0.69792 0.00001 0.00317 0.00357 0.00674 -0.69118 D17 -3.11406 -0.00004 -0.00346 -0.00076 -0.00423 -3.11829 D18 0.50123 0.00001 -0.00199 0.00051 -0.00148 0.49975 D19 0.00300 -0.00002 -0.00148 -0.00218 -0.00366 -0.00065 D20 -2.66489 0.00002 -0.00001 -0.00091 -0.00091 -2.66580 D21 -0.79045 -0.00001 -0.00364 -0.00301 -0.00665 -0.79710 D22 1.32472 0.00000 -0.00376 -0.00336 -0.00712 1.31759 D23 -2.92490 0.00000 -0.00350 -0.00322 -0.00672 -2.93162 D24 1.32184 -0.00003 -0.00457 -0.00341 -0.00798 1.31386 D25 -2.84618 -0.00003 -0.00469 -0.00376 -0.00845 -2.85464 D26 -0.81261 -0.00002 -0.00443 -0.00362 -0.00805 -0.82066 D27 -2.93640 -0.00003 -0.00452 -0.00328 -0.00781 -2.94420 D28 -0.82123 -0.00003 -0.00464 -0.00364 -0.00828 -0.82951 D29 1.21234 -0.00003 -0.00439 -0.00349 -0.00788 1.20447 D30 1.04617 0.00001 0.00021 0.00073 0.00094 1.04711 D31 -3.10585 0.00001 0.00005 0.00079 0.00084 -3.10501 D32 -1.06591 0.00000 -0.00002 0.00071 0.00069 -1.06522 D33 -1.06857 0.00001 0.00033 0.00110 0.00143 -1.06714 D34 1.06259 0.00001 0.00017 0.00115 0.00133 1.06392 D35 3.10254 0.00000 0.00010 0.00107 0.00117 3.10371 D36 -3.10608 0.00000 0.00014 0.00078 0.00092 -3.10516 D37 -0.97492 0.00000 -0.00002 0.00084 0.00082 -0.97410 D38 1.06503 -0.00001 -0.00009 0.00076 0.00066 1.06569 D39 -0.76836 -0.00001 0.00260 0.00244 0.00504 -0.76332 D40 -2.91519 0.00001 0.00264 0.00256 0.00520 -2.90999 D41 1.34549 0.00000 0.00271 0.00263 0.00533 1.35083 D42 -2.90156 -0.00001 0.00271 0.00243 0.00515 -2.89642 D43 1.23479 0.00002 0.00275 0.00255 0.00531 1.24010 D44 -0.78771 0.00001 0.00282 0.00262 0.00544 -0.78227 D45 1.34431 -0.00001 0.00282 0.00243 0.00525 1.34956 D46 -0.80252 0.00002 0.00285 0.00255 0.00540 -0.79711 D47 -2.82502 0.00001 0.00292 0.00262 0.00554 -2.81948 D48 -1.59065 0.00007 0.00165 0.00121 0.00286 -1.58779 D49 0.48129 0.00005 0.00110 0.00155 0.00265 0.48394 D50 2.62998 0.00006 0.00119 0.00155 0.00273 2.63271 D51 1.14734 0.00001 0.00051 0.00012 0.00063 1.14797 D52 -3.06391 0.00000 -0.00004 0.00046 0.00042 -3.06349 D53 -0.91522 0.00001 0.00005 0.00045 0.00050 -0.91472 D54 1.14945 -0.00008 -0.00135 -0.00140 -0.00275 1.14670 D55 -2.60802 -0.00005 -0.00128 -0.00077 -0.00205 -2.61006 D56 -1.57975 -0.00002 -0.00011 -0.00021 -0.00033 -1.58007 D57 0.94597 0.00000 -0.00004 0.00042 0.00038 0.94635 D58 -0.74604 0.00002 -0.00080 -0.00019 -0.00099 -0.74703 D59 1.38426 0.00001 -0.00093 -0.00014 -0.00107 1.38319 D60 -2.89242 0.00001 -0.00091 -0.00010 -0.00100 -2.89342 D61 -2.86677 0.00002 -0.00034 -0.00022 -0.00056 -2.86733 D62 -0.73647 0.00001 -0.00047 -0.00017 -0.00064 -0.73711 D63 1.27003 0.00001 -0.00045 -0.00012 -0.00057 1.26946 D64 1.35143 0.00000 -0.00042 -0.00058 -0.00099 1.35044 D65 -2.80145 -0.00001 -0.00055 -0.00052 -0.00107 -2.80253 D66 -0.79495 -0.00001 -0.00053 -0.00048 -0.00101 -0.79596 D67 0.62733 0.00001 0.00037 0.00031 0.00068 0.62801 D68 2.76179 0.00000 0.00039 0.00022 0.00061 2.76240 D69 -1.50148 0.00000 0.00040 0.00027 0.00067 -1.50081 D70 -1.49622 0.00001 0.00052 0.00030 0.00081 -1.49540 D71 0.63825 0.00000 0.00053 0.00021 0.00074 0.63899 D72 2.65816 0.00001 0.00055 0.00026 0.00081 2.65897 D73 2.76956 0.00001 0.00052 0.00017 0.00070 2.77025 D74 -1.37917 0.00000 0.00054 0.00008 0.00062 -1.37854 D75 0.64075 0.00000 0.00055 0.00013 0.00069 0.64143 D76 -0.71152 -0.00001 0.00013 -0.00014 -0.00001 -0.71153 D77 1.38374 0.00000 -0.00010 0.00004 -0.00006 1.38368 D78 -2.82123 0.00000 -0.00017 0.00015 -0.00002 -2.82124 D79 -2.85113 0.00000 0.00010 -0.00006 0.00003 -2.85110 D80 -0.75587 0.00001 -0.00013 0.00011 -0.00002 -0.75589 D81 1.32235 0.00000 -0.00021 0.00023 0.00002 1.32237 D82 1.42514 0.00000 0.00013 -0.00011 0.00002 1.42515 D83 -2.76279 0.00001 -0.00010 0.00007 -0.00004 -2.76282 D84 -0.68457 0.00000 -0.00018 0.00018 0.00000 -0.68457 D85 1.19104 -0.00001 -0.00006 0.00010 0.00004 1.19108 D86 -1.36787 -0.00003 0.00001 -0.00055 -0.00054 -1.36841 D87 -0.85910 0.00001 0.00020 0.00007 0.00026 -0.85884 D88 2.86517 -0.00001 0.00026 -0.00058 -0.00031 2.86485 D89 -3.03537 0.00000 0.00019 -0.00009 0.00010 -3.03527 D90 0.68890 -0.00002 0.00026 -0.00074 -0.00047 0.68842 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.022889 0.001800 NO RMS Displacement 0.004503 0.001200 NO Predicted change in Energy=-1.860904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274466 -1.026818 -0.604276 2 6 0 0.537429 0.082929 -0.385276 3 6 0 1.111391 1.297608 0.300190 4 6 0 2.646473 1.289770 0.340613 5 6 0 3.174738 -0.084375 0.769896 6 6 0 2.713508 -1.168186 -0.216065 7 1 0 3.045599 1.545860 -0.660058 8 1 0 4.277519 -0.070334 0.832553 9 1 0 2.890289 -2.171620 0.220191 10 6 0 -0.845035 0.134008 -0.846032 11 6 0 -1.723312 1.339177 -0.668905 12 6 0 -2.387373 1.008188 0.722037 13 6 0 -2.863080 -0.456767 0.952140 14 6 0 -1.975948 -1.602989 0.321901 15 6 0 -1.669118 -0.961884 -0.984433 16 1 0 -1.182715 2.297276 -0.624248 17 1 0 -1.653406 1.261651 1.509552 18 1 0 -2.930219 -0.637048 2.038516 19 1 0 -1.088731 -1.797705 0.948118 20 1 0 3.332890 -1.125850 -1.137920 21 1 0 2.808305 -0.324771 1.786310 22 1 0 3.009994 2.073271 1.029729 23 1 0 0.707738 1.338218 1.333175 24 1 0 -2.543658 -2.542096 0.253137 25 1 0 -3.885680 -0.562293 0.546968 26 1 0 -3.249214 1.683218 0.859832 27 1 0 -2.491881 1.441504 -1.453653 28 1 0 0.761603 2.222068 -0.202952 29 1 0 -2.452181 -0.991950 -1.734970 30 1 0 0.848356 -1.894914 -1.107052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350083 0.000000 3 C 2.499522 1.508224 0.000000 4 C 2.853384 2.536030 1.535635 0.000000 5 C 2.527366 2.884062 2.527430 1.533500 0.000000 6 C 1.497175 2.515798 2.985538 2.521097 1.536066 7 H 3.123892 2.916606 2.173676 1.107351 2.172351 8 H 3.463764 3.936352 3.489848 2.179953 1.104649 9 H 2.145041 3.314443 3.899541 3.472056 2.177080 10 C 2.428631 1.458119 2.548605 3.864523 4.337913 11 C 3.819527 2.601836 2.996066 4.485153 5.299768 12 C 4.394248 3.261397 3.535967 5.056123 5.668603 13 C 4.457205 3.693699 4.393095 5.812016 6.052035 14 C 3.428552 3.107971 4.236224 5.452997 5.388548 15 C 2.968741 2.513856 3.806151 5.044802 5.225958 16 H 4.133732 2.814131 2.667741 4.075378 5.157838 17 H 4.275253 3.127221 3.017937 4.456026 5.066541 18 H 4.981531 4.291587 4.806171 6.139626 6.259820 19 H 2.930682 2.821192 3.852442 4.883986 4.598307 20 H 2.128777 3.137232 3.588365 2.914180 2.179322 21 H 2.925821 3.168419 2.778522 2.173240 1.106870 22 H 3.910573 3.475237 2.176827 1.104944 2.179470 23 H 3.109388 2.134907 1.109794 2.178582 2.902954 24 H 4.196343 4.097734 5.301407 6.452001 6.245597 25 H 5.307377 4.566101 5.337681 6.792771 7.080084 26 H 5.472804 4.295332 4.413249 5.931569 6.663304 27 H 4.582513 3.487674 4.010017 5.444732 6.275591 28 H 3.313510 2.158566 1.109112 2.171953 3.476972 29 H 3.894558 3.451783 4.699254 5.959074 6.225774 30 H 1.089928 2.128262 3.498815 3.933341 3.494715 6 7 8 9 10 6 C 0.000000 7 H 2.770101 0.000000 8 H 2.179681 2.521427 0.000000 9 H 1.108355 3.823430 2.591293 0.000000 10 C 3.841327 4.143060 5.394438 4.517233 0.000000 11 C 5.116376 4.773397 6.344373 5.865279 1.501724 12 C 5.624555 5.631737 6.752496 6.181969 2.366819 13 C 5.741877 6.443771 7.152047 6.047952 2.766757 14 C 4.740195 6.007947 6.458764 4.900402 2.379116 15 C 4.454252 5.350006 6.281623 4.868550 1.378132 16 H 5.230352 4.294712 6.127152 6.105200 2.200669 17 H 5.286945 5.183496 6.116238 5.839089 2.733828 18 H 6.100565 6.910702 7.329870 6.288046 3.641859 19 H 4.025995 5.555029 5.638599 4.062301 2.647618 20 H 1.111415 2.729271 2.426767 1.770310 4.373499 21 H 2.174819 3.088735 1.770023 2.422870 4.526212 22 H 3.485247 1.770539 2.498107 4.323052 4.705365 23 H 3.564451 3.079235 3.870139 4.280330 2.934308 24 H 5.453950 6.984634 7.278309 5.446661 3.354851 25 H 6.670727 7.344648 8.182994 6.972120 3.416256 26 H 6.696425 6.477160 7.728350 7.277528 3.330180 27 H 5.952997 5.595031 7.303230 6.695086 2.188801 28 H 3.912023 2.425457 4.323082 4.900495 2.711978 29 H 5.387251 6.149919 7.261570 5.810013 2.154277 30 H 2.191069 4.106897 4.341695 2.451047 2.655603 11 12 13 14 15 11 C 0.000000 12 C 1.576467 0.000000 13 C 2.674373 1.557350 0.000000 14 C 3.114781 2.673504 1.580516 0.000000 15 C 2.323225 2.703537 2.330451 1.487168 0.000000 16 H 1.100997 2.219332 3.590735 4.091025 3.314882 17 H 2.180956 1.105953 2.174162 3.117805 3.341304 18 H 3.562614 2.175914 1.103278 2.188708 3.291522 19 H 3.585734 3.100100 2.224061 1.103275 2.184079 20 H 5.644600 6.382395 6.573132 5.526526 5.007048 21 H 5.415935 5.468503 5.733922 5.164049 5.303795 22 H 5.082169 5.510049 6.395319 6.235024 5.929848 23 H 3.149338 3.172084 4.014710 4.107985 4.038715 24 H 4.072764 3.584523 2.222438 1.099520 2.189400 25 H 3.125663 2.177610 1.104993 2.186499 2.723601 26 H 2.187184 1.103369 2.176501 3.565071 3.590902 27 H 1.103177 2.220881 3.086918 3.561982 2.583288 28 H 2.677949 3.499308 4.652818 4.732939 4.081258 29 H 2.664938 3.168854 2.770527 2.197927 1.085079 30 H 4.155092 4.716302 4.481439 3.178650 2.687612 16 17 18 19 20 16 H 0.000000 17 H 2.418092 0.000000 18 H 4.330629 2.348428 0.000000 19 H 4.387487 3.161285 2.434578 0.000000 20 H 5.689669 6.129633 7.039546 4.934944 0.000000 21 H 5.349220 4.743436 5.752546 4.249587 3.077017 22 H 4.512718 4.757757 6.606785 5.638321 3.877800 23 H 2.885326 2.368960 4.199275 3.634499 4.366848 24 H 5.103087 4.103610 2.639358 1.775930 6.202790 25 H 4.105472 3.039143 1.772910 3.083843 7.433989 26 H 2.617246 1.773826 2.621963 4.097842 7.430071 27 H 1.770361 3.084797 4.087513 4.269638 6.373300 28 H 1.990858 3.112448 5.179602 4.572447 4.323683 29 H 3.696520 4.030345 3.820167 3.115638 5.817340 30 H 4.683247 4.803054 5.074884 2.825859 2.601023 21 22 23 24 25 21 H 0.000000 22 H 2.522637 0.000000 23 H 2.717213 2.435727 0.000000 24 H 5.992550 7.262765 5.176378 0.000000 25 H 6.811887 7.397943 5.032847 2.409767 0.000000 26 H 6.448559 6.273650 4.000068 4.326565 2.354845 27 H 6.458255 6.069345 4.244366 4.334153 3.156004 28 H 3.825250 2.568444 1.773070 5.816358 5.469212 29 H 6.365316 6.846495 4.982799 2.522675 2.728876 30 H 3.831225 4.998499 4.053100 3.711431 5.188714 26 27 28 29 30 26 H 0.000000 27 H 2.446260 0.000000 28 H 4.184079 3.571931 0.000000 29 H 3.811139 2.449983 4.796394 0.000000 30 H 5.784612 4.733814 4.215976 3.478961 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 1.232219 -1.160663 -0.478900 2 6 0 0.533858 -0.006574 -0.423248 3 6 0 1.153423 1.275953 0.072736 4 6 0 2.687735 1.222504 0.107438 5 6 0 3.174717 -0.090230 0.732898 6 6 0 2.669354 -1.291542 -0.080093 7 1 0 3.085873 1.314523 -0.921758 8 1 0 4.277893 -0.104221 0.788168 9 1 0 2.817230 -2.224977 0.498942 10 6 0 -0.850343 0.022446 -0.880694 11 6 0 -1.687128 1.269429 -0.879967 12 6 0 -2.348936 1.169890 0.547391 13 6 0 -2.870131 -0.228211 0.993492 14 6 0 -2.026702 -1.484099 0.535884 15 6 0 -1.711017 -1.053506 -0.852137 16 1 0 -1.115133 2.204883 -0.979683 17 1 0 -1.599929 1.511955 1.285708 18 1 0 -2.933215 -0.243820 2.094854 19 1 0 -1.140647 -1.614012 1.180279 20 1 0 3.281357 -1.406595 -1.000669 21 1 0 2.809910 -0.165513 1.775208 22 1 0 3.082927 2.086444 0.671646 23 1 0 0.760749 1.482137 1.090055 24 1 0 -2.625393 -2.403424 0.609065 25 1 0 -3.899284 -0.357900 0.612658 26 1 0 -3.186971 1.886486 0.587508 27 1 0 -2.459067 1.280627 -1.667991 28 1 0 0.829450 2.127276 -0.560052 29 1 0 -2.501455 -1.167639 -1.586696 30 1 0 0.773409 -2.078615 -0.846050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8188856 0.6093793 0.5349628 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 411.9990271358 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and prod\reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000479 -0.000156 0.000184 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.659272494483E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055680 0.000007323 0.000034254 2 6 0.000018873 -0.000062604 0.000075113 3 6 0.000029940 0.000093350 -0.000105444 4 6 0.000025432 0.000035579 0.000028949 5 6 -0.000016432 -0.000022087 0.000012977 6 6 0.000000727 0.000031038 -0.000041369 7 1 0.000003596 -0.000009490 -0.000005025 8 1 0.000003173 0.000002577 0.000004372 9 1 -0.000022924 -0.000015029 0.000035106 10 6 -0.000097727 -0.000010052 -0.000100060 11 6 0.000002631 0.000115705 0.000003099 12 6 -0.000032082 0.000015130 0.000018927 13 6 -0.000014914 -0.000005510 0.000025653 14 6 0.000013655 -0.000048251 0.000026439 15 6 -0.000021761 -0.000022307 -0.000094321 16 1 0.000002357 0.000011429 -0.000027622 17 1 0.000005660 0.000006791 0.000023408 18 1 -0.000000824 0.000000562 0.000011787 19 1 0.000005338 -0.000023246 0.000022993 20 1 0.000006819 -0.000027276 0.000024535 21 1 0.000012774 -0.000002313 -0.000012357 22 1 -0.000003796 -0.000009751 -0.000026896 23 1 -0.000023035 0.000000850 0.000059582 24 1 -0.000004032 -0.000002987 0.000002813 25 1 -0.000009505 0.000002012 0.000002122 26 1 -0.000002827 0.000002580 0.000006668 27 1 0.000004717 -0.000004885 0.000015980 28 1 0.000013978 -0.000044852 0.000038468 29 1 0.000021192 -0.000028578 0.000014726 30 1 0.000023318 0.000014291 -0.000074876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115705 RMS 0.000035521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136743 RMS 0.000022960 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.79D-06 DEPred=-1.86D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 5.0454D-01 1.1232D-01 Trust test= 1.50D+00 RLast= 3.74D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00113 0.00346 0.00578 0.00697 0.01150 Eigenvalues --- 0.01264 0.01486 0.01587 0.01745 0.01837 Eigenvalues --- 0.02565 0.02765 0.02892 0.03147 0.03622 Eigenvalues --- 0.04105 0.04194 0.04654 0.04863 0.04993 Eigenvalues --- 0.05241 0.05335 0.05499 0.05726 0.05921 Eigenvalues --- 0.06350 0.06591 0.06949 0.07327 0.07422 Eigenvalues --- 0.07588 0.07964 0.08026 0.08045 0.08953 Eigenvalues --- 0.09010 0.09457 0.09525 0.09560 0.10310 Eigenvalues --- 0.11846 0.12194 0.12443 0.13488 0.14768 Eigenvalues --- 0.16009 0.16901 0.18647 0.19136 0.21993 Eigenvalues --- 0.22428 0.23156 0.24951 0.25176 0.25628 Eigenvalues --- 0.26642 0.27894 0.28067 0.28311 0.30881 Eigenvalues --- 0.31860 0.32289 0.32496 0.32607 0.32760 Eigenvalues --- 0.32772 0.32875 0.32956 0.33020 0.33128 Eigenvalues --- 0.33144 0.33171 0.33264 0.33313 0.33316 Eigenvalues --- 0.33328 0.33638 0.33690 0.34018 0.34849 Eigenvalues --- 0.35511 0.40667 0.49542 0.55800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.65761117D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43789 -0.29231 -0.37055 0.21153 0.01344 Iteration 1 RMS(Cart)= 0.00261524 RMS(Int)= 0.00000459 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55129 0.00003 0.00005 -0.00003 0.00002 2.55130 R2 2.82925 -0.00002 -0.00003 0.00002 -0.00001 2.82924 R3 2.05967 0.00001 0.00005 0.00002 0.00007 2.05974 R4 2.85013 0.00006 0.00013 0.00008 0.00021 2.85033 R5 2.75545 0.00014 0.00009 0.00018 0.00026 2.75571 R6 2.90193 0.00003 0.00001 -0.00001 0.00001 2.90194 R7 2.09721 0.00006 0.00015 0.00017 0.00031 2.09752 R8 2.09592 -0.00006 -0.00018 -0.00017 -0.00035 2.09556 R9 2.89789 0.00002 0.00005 0.00003 0.00009 2.89798 R10 2.09259 0.00000 -0.00002 0.00003 0.00001 2.09260 R11 2.08804 -0.00002 -0.00002 -0.00012 -0.00013 2.08791 R12 2.90274 -0.00001 -0.00001 0.00006 0.00005 2.90279 R13 2.08748 0.00000 0.00008 -0.00002 0.00006 2.08755 R14 2.09168 -0.00002 0.00002 -0.00010 -0.00007 2.09161 R15 2.09449 0.00002 0.00010 0.00005 0.00015 2.09464 R16 2.10027 -0.00002 0.00006 -0.00010 -0.00004 2.10023 R17 2.83785 0.00009 0.00029 0.00005 0.00034 2.83819 R18 2.60429 0.00006 0.00007 -0.00003 0.00004 2.60433 R19 2.97909 0.00007 0.00001 0.00013 0.00015 2.97924 R20 2.08058 0.00001 0.00016 -0.00006 0.00010 2.08068 R21 2.08470 -0.00002 -0.00017 0.00002 -0.00015 2.08455 R22 2.94296 0.00005 -0.00001 0.00015 0.00014 2.94311 R23 2.08995 0.00002 0.00006 0.00002 0.00008 2.09003 R24 2.08507 0.00000 -0.00004 0.00003 0.00000 2.08506 R25 2.98674 0.00006 -0.00010 0.00034 0.00025 2.98699 R26 2.08489 0.00001 -0.00002 0.00006 0.00003 2.08493 R27 2.08814 0.00001 -0.00001 0.00003 0.00002 2.08815 R28 2.81034 0.00008 -0.00002 0.00021 0.00020 2.81054 R29 2.08489 0.00002 0.00007 0.00003 0.00010 2.08498 R30 2.07779 0.00000 -0.00009 0.00007 -0.00002 2.07777 R31 2.05050 -0.00002 0.00003 -0.00010 -0.00008 2.05043 A1 2.16551 0.00002 0.00023 0.00022 0.00045 2.16597 A2 2.11307 0.00000 -0.00009 -0.00006 -0.00016 2.11291 A3 2.00444 -0.00002 -0.00015 -0.00013 -0.00029 2.00415 A4 2.12701 -0.00004 -0.00040 -0.00014 -0.00053 2.12648 A5 2.08878 0.00003 0.00037 -0.00002 0.00034 2.08913 A6 2.06714 0.00001 0.00003 0.00017 0.00019 2.06733 A7 1.96955 0.00001 -0.00035 -0.00026 -0.00059 1.96896 A8 1.89029 0.00000 -0.00041 0.00032 -0.00010 1.89019 A9 1.92314 -0.00001 0.00062 -0.00014 0.00048 1.92361 A10 1.91694 -0.00002 -0.00014 0.00009 -0.00006 1.91689 A11 1.90865 0.00001 0.00039 -0.00001 0.00037 1.90902 A12 1.85151 0.00000 -0.00010 0.00002 -0.00008 1.85143 A13 1.93510 -0.00001 -0.00046 -0.00014 -0.00059 1.93451 A14 1.91276 0.00001 0.00002 0.00005 0.00007 1.91282 A15 1.91949 0.00000 0.00018 0.00004 0.00021 1.91970 A16 1.91350 0.00000 -0.00006 0.00005 -0.00002 1.91349 A17 1.92568 0.00001 0.00026 0.00004 0.00029 1.92597 A18 1.85565 0.00000 0.00008 -0.00001 0.00007 1.85572 A19 1.92744 0.00000 -0.00011 0.00015 0.00005 1.92749 A20 1.92665 0.00000 -0.00009 0.00010 0.00001 1.92666 A21 1.91520 0.00000 0.00015 -0.00013 0.00002 1.91522 A22 1.92318 0.00000 -0.00007 0.00007 0.00000 1.92318 A23 1.91428 0.00000 0.00013 -0.00010 0.00004 1.91432 A24 1.85581 0.00000 -0.00001 -0.00010 -0.00012 1.85569 A25 1.96971 0.00001 0.00022 0.00025 0.00048 1.97020 A26 1.91862 -0.00002 -0.00026 -0.00026 -0.00052 1.91809 A27 1.89335 0.00002 0.00009 0.00014 0.00023 1.89357 A28 1.91585 0.00000 -0.00012 -0.00015 -0.00028 1.91557 A29 1.91578 -0.00001 0.00001 0.00004 0.00005 1.91584 A30 1.84634 0.00000 0.00004 -0.00003 0.00001 1.84636 A31 2.14759 -0.00002 -0.00038 -0.00010 -0.00047 2.14712 A32 2.17830 -0.00003 -0.00026 -0.00013 -0.00039 2.17792 A33 1.87579 0.00004 -0.00022 0.00035 0.00013 1.87592 A34 1.75375 -0.00002 -0.00015 0.00004 -0.00011 1.75364 A35 1.99982 0.00001 -0.00004 -0.00002 -0.00006 1.99976 A36 1.98012 -0.00001 0.00002 -0.00009 -0.00007 1.98005 A37 1.93237 0.00002 0.00007 0.00024 0.00031 1.93268 A38 1.93226 0.00000 0.00008 -0.00012 -0.00004 1.93222 A39 1.86525 -0.00001 0.00002 -0.00003 -0.00001 1.86523 A40 2.04489 0.00001 -0.00003 -0.00001 -0.00004 2.04485 A41 1.87612 0.00001 0.00002 0.00005 0.00007 1.87619 A42 1.88679 0.00000 0.00004 0.00001 0.00006 1.88685 A43 1.88924 -0.00002 0.00002 -0.00004 -0.00002 1.88922 A44 1.89489 0.00000 -0.00003 0.00004 0.00000 1.89489 A45 1.86423 0.00000 -0.00001 -0.00006 -0.00007 1.86416 A46 2.03961 0.00001 0.00002 0.00010 0.00012 2.03973 A47 1.89419 -0.00001 0.00001 -0.00005 -0.00004 1.89415 A48 1.89477 0.00000 0.00004 -0.00009 -0.00006 1.89472 A49 1.88420 0.00000 -0.00005 0.00005 0.00000 1.88420 A50 1.87965 0.00000 -0.00001 0.00004 0.00003 1.87968 A51 1.86412 0.00000 -0.00001 -0.00005 -0.00006 1.86406 A52 1.72484 0.00001 0.00008 0.00007 0.00015 1.72500 A53 1.93161 -0.00002 -0.00017 0.00006 -0.00011 1.93149 A54 1.93322 0.00001 -0.00001 0.00000 -0.00001 1.93321 A55 1.99188 0.00002 0.00011 0.00007 0.00019 1.99207 A56 2.00401 -0.00001 0.00001 -0.00006 -0.00006 2.00395 A57 1.87546 -0.00001 -0.00003 -0.00012 -0.00015 1.87531 A58 1.95839 -0.00002 0.00006 0.00000 0.00005 1.95844 A59 2.12120 0.00002 0.00010 0.00017 0.00027 2.12147 A60 2.03392 0.00000 0.00015 -0.00006 0.00010 2.03402 D1 -0.01299 0.00004 0.00058 0.00165 0.00222 -0.01076 D2 3.10380 0.00004 0.00073 0.00173 0.00247 3.10627 D3 -3.13423 0.00004 0.00157 0.00034 0.00192 -3.13232 D4 -0.01744 0.00004 0.00173 0.00042 0.00216 -0.01528 D5 0.25909 -0.00002 -0.00219 -0.00289 -0.00508 0.25401 D6 2.40422 -0.00002 -0.00238 -0.00311 -0.00548 2.39874 D7 -1.86775 -0.00002 -0.00242 -0.00321 -0.00563 -1.87338 D8 -2.90170 -0.00002 -0.00313 -0.00166 -0.00479 -2.90650 D9 -0.75658 -0.00002 -0.00332 -0.00188 -0.00519 -0.76177 D10 1.25463 -0.00002 -0.00336 -0.00198 -0.00534 1.24930 D11 0.28689 -0.00002 0.00179 0.00058 0.00237 0.28926 D12 -1.83917 -0.00001 0.00249 0.00041 0.00290 -1.83627 D13 2.42591 0.00000 0.00250 0.00028 0.00278 2.42869 D14 -2.83020 -0.00002 0.00163 0.00050 0.00213 -2.82807 D15 1.32693 -0.00001 0.00233 0.00033 0.00265 1.32958 D16 -0.69118 0.00000 0.00234 0.00020 0.00254 -0.68864 D17 -3.11829 -0.00001 -0.00198 -0.00001 -0.00200 -3.12029 D18 0.49975 0.00001 0.00044 -0.00045 0.00000 0.49975 D19 -0.00065 0.00000 -0.00184 0.00006 -0.00177 -0.00243 D20 -2.66580 0.00001 0.00059 -0.00037 0.00022 -2.66558 D21 -0.79710 0.00000 -0.00238 -0.00136 -0.00374 -0.80084 D22 1.31759 0.00000 -0.00274 -0.00137 -0.00410 1.31349 D23 -2.93162 0.00000 -0.00252 -0.00133 -0.00386 -2.93547 D24 1.31386 -0.00001 -0.00324 -0.00106 -0.00430 1.30956 D25 -2.85464 -0.00001 -0.00360 -0.00106 -0.00466 -2.85930 D26 -0.82066 0.00000 -0.00339 -0.00103 -0.00442 -0.82508 D27 -2.94420 -0.00001 -0.00322 -0.00099 -0.00421 -2.94842 D28 -0.82951 -0.00001 -0.00358 -0.00099 -0.00457 -0.83408 D29 1.20447 -0.00001 -0.00336 -0.00096 -0.00433 1.20014 D30 1.04711 0.00001 0.00075 0.00009 0.00084 1.04796 D31 -3.10501 0.00001 0.00053 0.00034 0.00088 -3.10414 D32 -1.06522 0.00001 0.00055 0.00020 0.00075 -1.06447 D33 -1.06714 0.00001 0.00106 0.00010 0.00116 -1.06599 D34 1.06392 0.00000 0.00084 0.00035 0.00119 1.06511 D35 3.10371 0.00000 0.00086 0.00021 0.00107 3.10478 D36 -3.10516 0.00001 0.00084 0.00006 0.00091 -3.10425 D37 -0.97410 0.00000 0.00063 0.00031 0.00094 -0.97316 D38 1.06569 0.00000 0.00065 0.00017 0.00082 1.06651 D39 -0.76332 -0.00001 0.00142 0.00193 0.00336 -0.75996 D40 -2.90999 0.00001 0.00169 0.00221 0.00390 -2.90609 D41 1.35083 0.00001 0.00170 0.00231 0.00401 1.35484 D42 -2.89642 -0.00001 0.00165 0.00166 0.00332 -2.89310 D43 1.24010 0.00001 0.00192 0.00194 0.00386 1.24396 D44 -0.78227 0.00001 0.00193 0.00204 0.00397 -0.77830 D45 1.34956 0.00000 0.00163 0.00181 0.00344 1.35300 D46 -0.79711 0.00001 0.00189 0.00208 0.00398 -0.79313 D47 -2.81948 0.00001 0.00190 0.00219 0.00409 -2.81539 D48 -1.58779 0.00002 0.00240 -0.00034 0.00205 -1.58573 D49 0.48394 0.00003 0.00238 -0.00005 0.00233 0.48627 D50 2.63271 0.00003 0.00238 -0.00018 0.00220 2.63490 D51 1.14797 -0.00001 0.00033 -0.00007 0.00026 1.14824 D52 -3.06349 0.00001 0.00031 0.00023 0.00054 -3.06295 D53 -0.91472 0.00000 0.00031 0.00010 0.00041 -0.91432 D54 1.14670 0.00000 -0.00221 0.00052 -0.00169 1.14501 D55 -2.61006 -0.00001 -0.00166 0.00068 -0.00099 -2.61105 D56 -1.58007 0.00002 -0.00006 0.00022 0.00016 -1.57991 D57 0.94635 0.00001 0.00049 0.00038 0.00087 0.94722 D58 -0.74703 0.00002 -0.00041 0.00027 -0.00014 -0.74717 D59 1.38319 0.00002 -0.00040 0.00025 -0.00014 1.38305 D60 -2.89342 0.00001 -0.00038 0.00022 -0.00017 -2.89359 D61 -2.86733 0.00001 -0.00032 0.00017 -0.00015 -2.86747 D62 -0.73711 0.00000 -0.00030 0.00015 -0.00015 -0.73725 D63 1.26946 0.00000 -0.00029 0.00011 -0.00017 1.26929 D64 1.35044 0.00001 -0.00044 0.00013 -0.00030 1.35014 D65 -2.80253 0.00000 -0.00042 0.00012 -0.00030 -2.80283 D66 -0.79596 0.00000 -0.00040 0.00008 -0.00033 -0.79628 D67 0.62801 0.00001 0.00013 -0.00020 -0.00007 0.62793 D68 2.76240 0.00000 0.00009 -0.00011 -0.00002 2.76238 D69 -1.50081 0.00000 0.00010 -0.00024 -0.00015 -1.50096 D70 -1.49540 0.00000 0.00011 -0.00023 -0.00012 -1.49552 D71 0.63899 0.00000 0.00007 -0.00013 -0.00007 0.63892 D72 2.65897 -0.00001 0.00008 -0.00027 -0.00019 2.65877 D73 2.77025 0.00001 0.00014 -0.00016 -0.00002 2.77023 D74 -1.37854 0.00001 0.00009 -0.00006 0.00003 -1.37852 D75 0.64143 0.00000 0.00010 -0.00020 -0.00010 0.64134 D76 -0.71153 -0.00001 0.00020 0.00015 0.00035 -0.71118 D77 1.38368 0.00000 0.00030 0.00030 0.00060 1.38428 D78 -2.82124 -0.00001 0.00015 0.00019 0.00034 -2.82091 D79 -2.85110 -0.00001 0.00021 0.00011 0.00032 -2.85078 D80 -0.75589 0.00001 0.00032 0.00025 0.00057 -0.75532 D81 1.32237 0.00000 0.00017 0.00014 0.00031 1.32268 D82 1.42515 -0.00001 0.00026 0.00012 0.00038 1.42553 D83 -2.76282 0.00001 0.00036 0.00027 0.00063 -2.76219 D84 -0.68457 0.00000 0.00021 0.00016 0.00037 -0.68420 D85 1.19108 -0.00002 -0.00015 -0.00035 -0.00051 1.19057 D86 -1.36841 -0.00002 -0.00065 -0.00059 -0.00124 -1.36965 D87 -0.85884 -0.00001 -0.00005 -0.00049 -0.00054 -0.85938 D88 2.86485 -0.00001 -0.00055 -0.00073 -0.00127 2.86358 D89 -3.03527 -0.00001 -0.00012 -0.00033 -0.00045 -3.03572 D90 0.68842 -0.00001 -0.00062 -0.00057 -0.00118 0.68724 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.014016 0.001800 NO RMS Displacement 0.002616 0.001200 NO Predicted change in Energy=-8.767757D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274075 -1.026110 -0.604509 2 6 0 0.536875 0.083648 -0.386057 3 6 0 1.110992 1.297941 0.300200 4 6 0 2.646138 1.290137 0.338359 5 6 0 3.174145 -0.083276 0.770451 6 6 0 2.711987 -1.169200 -0.212787 7 1 0 3.043856 1.543283 -0.663625 8 1 0 4.276998 -0.069507 0.832499 9 1 0 2.885077 -2.171559 0.227608 10 6 0 -0.845432 0.135188 -0.847673 11 6 0 -1.723800 1.340197 -0.668398 12 6 0 -2.386148 1.007653 0.723077 13 6 0 -2.861455 -0.457673 0.952161 14 6 0 -1.975087 -1.603336 0.319504 15 6 0 -1.669381 -0.960778 -0.986498 16 1 0 -1.183237 2.298375 -0.623756 17 1 0 -1.651249 1.260326 1.510039 18 1 0 -2.927210 -0.639123 2.038445 19 1 0 -1.087375 -1.799073 0.944792 20 1 0 3.333546 -1.131940 -1.133371 21 1 0 2.808291 -0.321217 1.787609 22 1 0 3.010915 2.075347 1.024748 23 1 0 0.708849 1.336727 1.334022 24 1 0 -2.543015 -2.542257 0.250175 25 1 0 -3.884608 -0.562754 0.548243 26 1 0 -3.247869 1.682452 0.862720 27 1 0 -2.493297 1.442974 -1.452062 28 1 0 0.760076 2.222934 -0.200756 29 1 0 -2.452661 -0.990818 -1.736751 30 1 0 0.848752 -1.893417 -1.109389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350092 0.000000 3 C 2.499261 1.508332 0.000000 4 C 2.852466 2.535624 1.535640 0.000000 5 C 2.527790 2.884540 2.526954 1.533545 0.000000 6 C 1.497168 2.516102 2.985486 2.521198 1.536093 7 H 3.120481 2.914195 2.173733 1.107355 2.172382 8 H 3.463759 3.936605 3.489533 2.180025 1.104682 9 H 2.144715 3.313095 3.897444 3.471700 2.176962 10 C 2.429002 1.458259 2.548962 3.864149 4.338555 11 C 3.819783 2.601784 2.996000 4.484688 5.299663 12 C 4.392711 3.260065 3.534556 5.054870 5.666501 13 C 4.455216 3.692222 4.391762 5.810782 6.049931 14 C 3.426958 3.107038 4.235760 5.452363 5.387813 15 C 2.968858 2.513746 3.806294 5.044360 5.226531 16 H 4.134120 2.814302 2.667968 4.075086 5.157796 17 H 4.272777 3.125322 3.015809 4.454353 5.063269 18 H 4.978530 4.289579 4.804247 6.137960 6.256461 19 H 2.928182 2.820281 3.852248 4.883657 4.597272 20 H 2.128923 3.139666 3.591544 2.916329 2.179368 21 H 2.927955 3.169869 2.777567 2.173265 1.106831 22 H 3.910260 3.475358 2.176933 1.104874 2.179671 23 H 3.108115 2.135054 1.109960 2.178671 2.900295 24 H 4.195160 4.097059 5.301075 6.451538 6.245254 25 H 5.306180 4.565114 5.336641 6.791753 7.078508 26 H 5.471476 4.294171 4.411797 5.930278 6.660975 27 H 4.583428 3.487990 4.010282 5.444517 6.276059 28 H 3.314137 2.158866 1.108924 2.172093 3.477008 29 H 3.895097 3.451982 4.699704 5.958741 6.226608 30 H 1.089966 2.128207 3.498640 3.932123 3.495406 6 7 8 9 10 6 C 0.000000 7 H 2.769649 0.000000 8 H 2.179726 2.521927 0.000000 9 H 1.108436 3.823553 2.592674 0.000000 10 C 3.841841 4.140431 5.394828 4.515973 0.000000 11 C 5.116724 4.771982 6.344252 5.863191 1.501904 12 C 5.621878 5.629812 6.750538 6.175653 2.366909 13 C 5.738174 6.441063 7.150000 6.040283 2.766810 14 C 4.737138 6.004793 6.457891 4.894131 2.379262 15 C 4.454038 5.346884 6.281921 4.866532 1.378152 16 H 5.231228 4.294190 6.127129 6.103795 2.200824 17 H 5.282855 5.181592 6.113234 5.831013 2.733877 18 H 6.095045 6.907800 7.326621 6.277752 3.641845 19 H 4.021428 5.552064 5.637420 4.053823 2.648175 20 H 1.111394 2.731556 2.425595 1.770366 4.376196 21 H 2.174841 3.088754 1.769942 2.421417 4.527992 22 H 3.485390 1.770532 2.498064 4.322902 4.705486 23 H 3.561580 3.079857 3.867907 4.274130 2.935861 24 H 5.451117 6.981389 7.277786 5.440783 3.354962 25 H 6.667985 7.342182 8.181437 6.965609 3.416474 26 H 6.693917 6.475717 7.726182 7.271162 3.330342 27 H 5.954347 5.593904 7.303678 6.694255 2.188846 28 H 3.913653 2.427309 4.323383 4.900071 2.711981 29 H 5.387753 6.146948 7.262105 5.808985 2.154422 30 H 2.190897 4.102206 4.341710 2.451845 2.655936 11 12 13 14 15 11 C 0.000000 12 C 1.576545 0.000000 13 C 2.674473 1.557426 0.000000 14 C 3.115041 2.673781 1.580648 0.000000 15 C 2.323496 2.703908 2.330784 1.487272 0.000000 16 H 1.101048 2.219666 3.591062 4.091468 3.315115 17 H 2.181108 1.105997 2.174246 3.118141 3.341605 18 H 3.562710 2.175962 1.103295 2.188836 3.291789 19 H 3.586423 3.100593 2.224133 1.103326 2.184342 20 H 5.648398 6.382723 6.571310 5.524006 5.008008 21 H 5.415913 5.466381 5.732592 5.165255 5.306058 22 H 5.081802 5.509924 6.395795 6.236208 5.930290 23 H 3.150790 3.171837 4.014070 4.108129 4.039717 24 H 4.072878 3.584704 2.222539 1.099510 2.189446 25 H 3.125784 2.177642 1.105004 2.186642 2.724167 26 H 2.187293 1.103367 2.176568 3.565314 3.591364 27 H 1.103095 2.220860 3.086793 3.561881 2.583333 28 H 2.677229 3.497013 4.650845 4.732032 4.081136 29 H 2.665754 3.170026 2.771571 2.198054 1.085039 30 H 4.155570 4.715795 4.480736 3.178042 2.688106 16 17 18 19 20 16 H 0.000000 17 H 2.418608 0.000000 18 H 4.331010 2.348445 0.000000 19 H 4.388463 3.161863 2.434451 0.000000 20 H 5.694567 6.128518 7.035648 4.930352 0.000000 21 H 5.348761 4.739812 5.749778 4.250954 3.076570 22 H 4.512008 4.757682 6.607364 5.640346 3.879209 23 H 2.887499 2.367885 4.197751 3.634716 4.367079 24 H 5.103378 4.103917 2.639590 1.775867 6.199771 25 H 4.105733 3.039171 1.772892 3.083869 7.433273 26 H 2.617571 1.773812 2.621996 4.098230 7.431030 27 H 1.770327 3.084874 4.087426 4.269941 6.378389 28 H 1.990248 3.109329 5.177013 4.571859 4.329862 29 H 3.697159 4.031321 3.821124 3.115759 5.819293 30 H 4.683582 4.801823 5.073461 2.824385 2.598965 21 22 23 24 25 21 H 0.000000 22 H 2.523200 0.000000 23 H 2.713333 2.437359 0.000000 24 H 5.994431 7.264184 5.176472 0.000000 25 H 6.810967 7.398302 5.032427 2.409802 0.000000 26 H 6.445711 6.273197 3.999658 4.326684 2.354842 27 H 6.458690 6.068841 4.245856 4.333838 3.155933 28 H 3.823806 2.567084 1.773001 5.815565 5.467554 29 H 6.367660 6.846745 4.984201 2.522499 2.730367 30 H 3.834606 4.998058 4.052612 3.711266 5.188748 26 27 28 29 30 26 H 0.000000 27 H 2.446415 0.000000 28 H 4.181713 3.571910 0.000000 29 H 3.812608 2.450723 4.796787 0.000000 30 H 5.784321 4.734789 4.216376 3.479598 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 1.231604 -1.160172 -0.479745 2 6 0 0.533265 -0.006064 -0.424028 3 6 0 1.153312 1.275923 0.073082 4 6 0 2.687669 1.221927 0.105093 5 6 0 3.174420 -0.089958 0.732619 6 6 0 2.667678 -1.292560 -0.077654 7 1 0 3.084018 1.311198 -0.925040 8 1 0 4.277667 -0.104496 0.787013 9 1 0 2.811960 -2.224427 0.504958 10 6 0 -0.850896 0.023653 -0.881997 11 6 0 -1.687567 1.270923 -0.878441 12 6 0 -2.347327 1.169456 0.549815 13 6 0 -2.868230 -0.229256 0.994605 14 6 0 -2.025887 -1.484884 0.533842 15 6 0 -1.711595 -1.052319 -0.853993 16 1 0 -1.115491 2.206403 -0.978008 17 1 0 -1.597163 1.510250 1.287611 18 1 0 -2.929665 -0.246466 2.096055 19 1 0 -1.139220 -1.616325 1.177172 20 1 0 3.281428 -1.412279 -0.996445 21 1 0 2.810558 -0.163043 1.775374 22 1 0 3.084434 2.086852 0.666546 23 1 0 0.762409 1.480070 1.091674 24 1 0 -2.624914 -2.404037 0.606274 25 1 0 -3.898036 -0.358010 0.615189 26 1 0 -3.185113 1.886205 0.592284 27 1 0 -2.460627 1.283156 -1.665236 28 1 0 0.828202 2.128409 -0.557223 29 1 0 -2.502470 -1.165995 -1.588095 30 1 0 0.773346 -2.077482 -0.849297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8180903 0.6096552 0.5351852 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 412.0129676517 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and prod\reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000240 -0.000109 0.000056 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.659261547805E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008137 -0.000002681 0.000012854 2 6 0.000021236 0.000000397 0.000056871 3 6 -0.000009654 -0.000003734 0.000000186 4 6 0.000000848 -0.000006642 0.000020918 5 6 0.000008355 0.000007186 -0.000013134 6 6 0.000017312 0.000023213 -0.000042862 7 1 0.000001698 0.000001125 -0.000002289 8 1 -0.000013135 0.000001010 -0.000003062 9 1 -0.000013633 -0.000006806 0.000015578 10 6 -0.000099187 0.000026422 0.000025883 11 6 0.000076280 0.000016073 0.000012484 12 6 0.000002620 -0.000015261 -0.000008333 13 6 0.000013660 -0.000010038 -0.000015831 14 6 0.000014632 0.000036537 0.000029165 15 6 -0.000002740 -0.000011578 -0.000037204 16 1 -0.000015828 -0.000021919 -0.000002920 17 1 -0.000005593 -0.000000516 -0.000001579 18 1 0.000007555 -0.000000980 -0.000003464 19 1 -0.000013576 -0.000003266 -0.000006376 20 1 -0.000001001 -0.000015714 0.000026041 21 1 0.000004456 -0.000001154 0.000000594 22 1 0.000000686 -0.000007718 -0.000006022 23 1 0.000002559 0.000010527 -0.000007768 24 1 -0.000010390 0.000002792 -0.000002592 25 1 0.000007012 -0.000001995 -0.000003522 26 1 -0.000000030 -0.000002425 -0.000003833 27 1 -0.000017162 -0.000001563 -0.000007362 28 1 0.000000716 -0.000006794 -0.000013782 29 1 0.000017001 -0.000011052 0.000021994 30 1 0.000013438 0.000006553 -0.000040635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099187 RMS 0.000020063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040272 RMS 0.000008992 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 1 2 3 4 5 6 DE= -1.09D-06 DEPred=-8.77D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 5.0454D-01 7.1209D-02 Trust test= 1.25D+00 RLast= 2.37D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00108 0.00341 0.00580 0.00676 0.00871 Eigenvalues --- 0.01262 0.01473 0.01603 0.01784 0.01931 Eigenvalues --- 0.02621 0.02765 0.02917 0.03185 0.03623 Eigenvalues --- 0.04120 0.04196 0.04656 0.04866 0.04994 Eigenvalues --- 0.05241 0.05348 0.05534 0.05731 0.05920 Eigenvalues --- 0.06350 0.06586 0.06908 0.07330 0.07423 Eigenvalues --- 0.07596 0.07965 0.08024 0.08042 0.08959 Eigenvalues --- 0.09009 0.09453 0.09529 0.09570 0.10310 Eigenvalues --- 0.11768 0.12195 0.12445 0.13434 0.14705 Eigenvalues --- 0.16010 0.16833 0.18660 0.19143 0.21927 Eigenvalues --- 0.22445 0.23165 0.25054 0.25208 0.25716 Eigenvalues --- 0.26694 0.27922 0.28076 0.28312 0.30940 Eigenvalues --- 0.32025 0.32361 0.32497 0.32647 0.32704 Eigenvalues --- 0.32791 0.32877 0.32953 0.33022 0.33125 Eigenvalues --- 0.33139 0.33200 0.33274 0.33314 0.33318 Eigenvalues --- 0.33452 0.33661 0.33968 0.34385 0.34855 Eigenvalues --- 0.35550 0.40333 0.49720 0.56281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.55448117D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17786 -0.10436 -0.14667 0.07165 0.00151 Iteration 1 RMS(Cart)= 0.00061321 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55130 0.00000 -0.00004 0.00004 0.00000 2.55130 R2 2.82924 0.00000 0.00000 -0.00003 -0.00002 2.82921 R3 2.05974 0.00001 0.00000 0.00004 0.00004 2.05978 R4 2.85033 -0.00001 0.00002 -0.00004 -0.00002 2.85031 R5 2.75571 0.00003 0.00008 0.00001 0.00008 2.75579 R6 2.90194 0.00001 -0.00001 0.00003 0.00003 2.90197 R7 2.09752 -0.00001 0.00010 -0.00008 0.00003 2.09755 R8 2.09556 0.00000 -0.00011 0.00005 -0.00006 2.09551 R9 2.89798 -0.00001 0.00003 -0.00004 -0.00002 2.89796 R10 2.09260 0.00000 0.00000 0.00001 0.00001 2.09261 R11 2.08791 -0.00001 -0.00003 -0.00002 -0.00005 2.08786 R12 2.90279 0.00000 0.00003 -0.00004 -0.00001 2.90279 R13 2.08755 -0.00001 0.00002 -0.00005 -0.00003 2.08751 R14 2.09161 0.00000 -0.00002 0.00001 -0.00001 2.09160 R15 2.09464 0.00001 0.00004 0.00002 0.00006 2.09470 R16 2.10023 -0.00002 -0.00003 -0.00006 -0.00008 2.10015 R17 2.83819 -0.00004 -0.00001 -0.00011 -0.00012 2.83807 R18 2.60433 -0.00001 -0.00006 0.00002 -0.00003 2.60430 R19 2.97924 -0.00002 -0.00001 -0.00005 -0.00006 2.97918 R20 2.08068 -0.00003 0.00000 -0.00007 -0.00008 2.08060 R21 2.08455 0.00002 -0.00006 0.00009 0.00003 2.08458 R22 2.94311 -0.00001 0.00001 -0.00004 -0.00003 2.94308 R23 2.09003 0.00000 0.00002 -0.00003 -0.00001 2.09003 R24 2.08506 0.00000 -0.00001 0.00000 -0.00001 2.08505 R25 2.98699 -0.00004 0.00001 -0.00014 -0.00013 2.98686 R26 2.08493 0.00000 0.00001 -0.00001 -0.00001 2.08492 R27 2.08815 -0.00001 0.00000 -0.00002 -0.00002 2.08814 R28 2.81054 -0.00001 -0.00001 -0.00001 -0.00001 2.81053 R29 2.08498 -0.00001 0.00002 -0.00006 -0.00003 2.08495 R30 2.07777 0.00000 -0.00001 0.00002 0.00001 2.07778 R31 2.05043 -0.00003 -0.00006 -0.00004 -0.00010 2.05033 A1 2.16597 0.00000 0.00005 0.00006 0.00011 2.16608 A2 2.11291 0.00001 -0.00004 0.00003 -0.00001 2.11290 A3 2.00415 -0.00001 -0.00001 -0.00009 -0.00010 2.00405 A4 2.12648 0.00000 -0.00003 0.00001 -0.00002 2.12646 A5 2.08913 -0.00002 0.00003 -0.00008 -0.00005 2.08908 A6 2.06733 0.00001 0.00000 0.00005 0.00005 2.06738 A7 1.96896 0.00000 0.00000 -0.00012 -0.00011 1.96885 A8 1.89019 0.00001 -0.00001 0.00014 0.00012 1.89031 A9 1.92361 -0.00001 -0.00001 -0.00007 -0.00008 1.92353 A10 1.91689 0.00000 0.00000 0.00004 0.00004 1.91692 A11 1.90902 0.00001 0.00003 0.00000 0.00003 1.90905 A12 1.85143 0.00000 -0.00001 0.00002 0.00002 1.85144 A13 1.93451 0.00000 -0.00007 0.00006 0.00000 1.93451 A14 1.91282 0.00000 0.00000 -0.00003 -0.00003 1.91280 A15 1.91970 0.00000 0.00002 0.00005 0.00007 1.91977 A16 1.91349 0.00000 -0.00002 -0.00004 -0.00006 1.91342 A17 1.92597 0.00000 0.00008 -0.00004 0.00004 1.92601 A18 1.85572 0.00000 0.00000 -0.00002 -0.00002 1.85570 A19 1.92749 0.00000 -0.00007 0.00014 0.00007 1.92756 A20 1.92666 0.00000 0.00002 -0.00005 -0.00002 1.92663 A21 1.91522 0.00000 0.00001 0.00000 0.00001 1.91523 A22 1.92318 0.00000 0.00005 -0.00007 -0.00003 1.92315 A23 1.91432 0.00000 0.00001 0.00000 0.00001 1.91433 A24 1.85569 0.00000 -0.00002 -0.00002 -0.00004 1.85565 A25 1.97020 0.00000 -0.00003 0.00010 0.00007 1.97027 A26 1.91809 -0.00001 -0.00010 -0.00020 -0.00030 1.91779 A27 1.89357 0.00001 0.00012 0.00016 0.00027 1.89384 A28 1.91557 0.00000 -0.00002 -0.00012 -0.00014 1.91544 A29 1.91584 -0.00001 0.00002 0.00006 0.00008 1.91592 A30 1.84636 0.00000 0.00000 0.00000 0.00001 1.84636 A31 2.14712 0.00000 -0.00012 0.00003 -0.00009 2.14703 A32 2.17792 -0.00003 -0.00021 -0.00005 -0.00026 2.17766 A33 1.87592 0.00002 0.00010 0.00015 0.00024 1.87616 A34 1.75364 -0.00001 -0.00006 -0.00006 -0.00011 1.75352 A35 1.99976 0.00001 0.00003 0.00005 0.00008 1.99983 A36 1.98005 0.00000 -0.00006 0.00004 -0.00002 1.98003 A37 1.93268 0.00000 0.00013 -0.00002 0.00011 1.93279 A38 1.93222 0.00000 -0.00005 -0.00004 -0.00009 1.93213 A39 1.86523 0.00000 0.00001 0.00003 0.00003 1.86527 A40 2.04485 0.00001 0.00001 0.00003 0.00004 2.04490 A41 1.87619 0.00000 0.00001 0.00002 0.00003 1.87622 A42 1.88685 0.00000 -0.00001 -0.00003 -0.00004 1.88681 A43 1.88922 -0.00001 0.00000 -0.00001 0.00000 1.88922 A44 1.89489 0.00000 -0.00001 -0.00003 -0.00003 1.89486 A45 1.86416 0.00000 -0.00001 0.00000 -0.00001 1.86415 A46 2.03973 0.00000 0.00007 0.00005 0.00012 2.03985 A47 1.89415 0.00000 -0.00003 0.00000 -0.00003 1.89412 A48 1.89472 0.00000 -0.00003 0.00001 -0.00002 1.89470 A49 1.88420 0.00000 -0.00002 -0.00005 -0.00006 1.88414 A50 1.87968 0.00000 0.00000 -0.00006 -0.00007 1.87961 A51 1.86406 0.00000 0.00000 0.00005 0.00005 1.86411 A52 1.72500 0.00000 0.00003 -0.00001 0.00002 1.72502 A53 1.93149 0.00000 0.00000 0.00004 0.00003 1.93153 A54 1.93321 0.00000 -0.00001 -0.00009 -0.00010 1.93311 A55 1.99207 0.00001 0.00007 0.00005 0.00012 1.99219 A56 2.00395 -0.00001 -0.00005 -0.00002 -0.00007 2.00388 A57 1.87531 0.00000 -0.00003 0.00003 0.00000 1.87531 A58 1.95844 -0.00001 -0.00005 -0.00012 -0.00016 1.95828 A59 2.12147 0.00001 0.00014 0.00006 0.00020 2.12167 A60 2.03402 0.00000 0.00006 -0.00003 0.00002 2.03404 D1 -0.01076 0.00001 0.00095 0.00048 0.00144 -0.00933 D2 3.10627 0.00000 0.00094 -0.00008 0.00086 3.10713 D3 -3.13232 0.00002 0.00080 0.00085 0.00165 -3.13067 D4 -0.01528 0.00001 0.00079 0.00029 0.00108 -0.01421 D5 0.25401 -0.00001 -0.00066 -0.00096 -0.00161 0.25240 D6 2.39874 -0.00001 -0.00077 -0.00119 -0.00195 2.39678 D7 -1.87338 -0.00001 -0.00075 -0.00121 -0.00196 -1.87534 D8 -2.90650 -0.00001 -0.00052 -0.00130 -0.00181 -2.90831 D9 -0.76177 -0.00002 -0.00063 -0.00153 -0.00215 -0.76392 D10 1.24930 -0.00001 -0.00061 -0.00155 -0.00216 1.24714 D11 0.28926 -0.00001 -0.00058 0.00013 -0.00045 0.28882 D12 -1.83627 -0.00001 -0.00057 0.00007 -0.00050 -1.83678 D13 2.42869 -0.00001 -0.00055 0.00000 -0.00055 2.42815 D14 -2.82807 0.00000 -0.00057 0.00069 0.00012 -2.82794 D15 1.32958 0.00000 -0.00056 0.00062 0.00006 1.32965 D16 -0.68864 0.00000 -0.00054 0.00056 0.00002 -0.68861 D17 -3.12029 0.00002 -0.00009 0.00051 0.00041 -3.11987 D18 0.49975 0.00000 0.00053 0.00011 0.00065 0.50039 D19 -0.00243 0.00001 -0.00011 -0.00004 -0.00014 -0.00257 D20 -2.66558 -0.00001 0.00052 -0.00043 0.00009 -2.66548 D21 -0.80084 0.00000 0.00000 -0.00025 -0.00025 -0.80109 D22 1.31349 0.00000 -0.00008 -0.00027 -0.00035 1.31315 D23 -2.93547 0.00000 -0.00006 -0.00028 -0.00034 -2.93582 D24 1.30956 0.00001 -0.00002 -0.00013 -0.00014 1.30941 D25 -2.85930 0.00000 -0.00009 -0.00015 -0.00024 -2.85954 D26 -0.82508 0.00000 -0.00008 -0.00016 -0.00024 -0.82532 D27 -2.94842 0.00001 -0.00001 -0.00008 -0.00009 -2.94850 D28 -0.83408 0.00001 -0.00008 -0.00010 -0.00019 -0.83427 D29 1.20014 0.00001 -0.00007 -0.00011 -0.00018 1.19995 D30 1.04796 0.00000 0.00022 -0.00019 0.00004 1.04799 D31 -3.10414 0.00000 0.00025 -0.00022 0.00003 -3.10410 D32 -1.06447 0.00000 0.00025 -0.00028 -0.00003 -1.06449 D33 -1.06599 0.00000 0.00028 -0.00017 0.00012 -1.06587 D34 1.06511 0.00000 0.00031 -0.00020 0.00011 1.06522 D35 3.10478 0.00000 0.00031 -0.00026 0.00005 3.10483 D36 -3.10425 0.00001 0.00025 -0.00010 0.00015 -3.10410 D37 -0.97316 0.00000 0.00028 -0.00014 0.00014 -0.97302 D38 1.06651 0.00000 0.00028 -0.00019 0.00009 1.06660 D39 -0.75996 0.00000 0.00006 0.00078 0.00085 -0.75911 D40 -2.90609 0.00001 0.00022 0.00106 0.00128 -2.90481 D41 1.35484 0.00001 0.00021 0.00109 0.00130 1.35614 D42 -2.89310 0.00000 0.00005 0.00080 0.00085 -2.89225 D43 1.24396 0.00001 0.00021 0.00108 0.00128 1.24524 D44 -0.77830 0.00001 0.00020 0.00111 0.00131 -0.77699 D45 1.35300 0.00000 0.00004 0.00087 0.00091 1.35391 D46 -0.79313 0.00001 0.00020 0.00114 0.00135 -0.79179 D47 -2.81539 0.00001 0.00019 0.00118 0.00137 -2.81402 D48 -1.58573 0.00000 0.00068 -0.00033 0.00035 -1.58538 D49 0.48627 0.00000 0.00081 -0.00036 0.00044 0.48671 D50 2.63490 0.00001 0.00079 -0.00026 0.00053 2.63544 D51 1.14824 0.00000 0.00008 -0.00004 0.00004 1.14828 D52 -3.06295 0.00000 0.00021 -0.00008 0.00014 -3.06282 D53 -0.91432 0.00001 0.00020 0.00003 0.00022 -0.91409 D54 1.14501 0.00001 -0.00062 0.00031 -0.00031 1.14469 D55 -2.61105 0.00000 -0.00036 0.00014 -0.00022 -2.61127 D56 -1.57991 0.00000 -0.00004 -0.00002 -0.00005 -1.57996 D57 0.94722 -0.00001 0.00022 -0.00018 0.00004 0.94726 D58 -0.74717 0.00001 0.00011 0.00016 0.00027 -0.74690 D59 1.38305 0.00001 0.00013 0.00020 0.00032 1.38337 D60 -2.89359 0.00001 0.00012 0.00020 0.00031 -2.89328 D61 -2.86747 0.00000 0.00005 0.00015 0.00020 -2.86728 D62 -0.73725 0.00000 0.00007 0.00019 0.00025 -0.73700 D63 1.26929 0.00000 0.00006 0.00018 0.00024 1.26953 D64 1.35014 0.00000 -0.00001 0.00016 0.00015 1.35028 D65 -2.80283 0.00000 0.00001 0.00019 0.00020 -2.80263 D66 -0.79628 0.00000 0.00000 0.00019 0.00019 -0.79609 D67 0.62793 0.00000 -0.00017 -0.00005 -0.00022 0.62771 D68 2.76238 0.00000 -0.00016 -0.00008 -0.00024 2.76214 D69 -1.50096 0.00000 -0.00019 -0.00001 -0.00021 -1.50116 D70 -1.49552 0.00000 -0.00019 -0.00010 -0.00029 -1.49581 D71 0.63892 0.00000 -0.00019 -0.00013 -0.00031 0.63861 D72 2.65877 0.00000 -0.00022 -0.00006 -0.00028 2.65850 D73 2.77023 0.00000 -0.00018 -0.00008 -0.00027 2.76996 D74 -1.37852 0.00000 -0.00018 -0.00011 -0.00029 -1.37880 D75 0.64134 0.00000 -0.00021 -0.00005 -0.00025 0.64108 D76 -0.71118 -0.00001 0.00015 -0.00007 0.00008 -0.71109 D77 1.38428 0.00000 0.00024 0.00000 0.00024 1.38453 D78 -2.82091 0.00000 0.00020 0.00000 0.00020 -2.82071 D79 -2.85078 -0.00001 0.00015 -0.00006 0.00009 -2.85069 D80 -0.75532 0.00000 0.00024 0.00000 0.00024 -0.75507 D81 1.32268 0.00000 0.00020 0.00000 0.00020 1.32287 D82 1.42553 -0.00001 0.00016 -0.00007 0.00009 1.42563 D83 -2.76219 0.00000 0.00025 0.00000 0.00025 -2.76194 D84 -0.68420 0.00000 0.00021 0.00000 0.00021 -0.68399 D85 1.19057 -0.00001 -0.00015 -0.00003 -0.00018 1.19040 D86 -1.36965 0.00000 -0.00043 0.00009 -0.00034 -1.36999 D87 -0.85938 -0.00001 -0.00019 -0.00008 -0.00028 -0.85966 D88 2.86358 0.00000 -0.00047 0.00004 -0.00044 2.86314 D89 -3.03572 -0.00001 -0.00017 -0.00015 -0.00032 -3.03604 D90 0.68724 -0.00001 -0.00045 -0.00003 -0.00048 0.68676 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003980 0.001800 NO RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-1.607336D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274011 -1.025707 -0.605146 2 6 0 0.536650 0.083831 -0.386125 3 6 0 1.110764 1.298029 0.300278 4 6 0 2.645925 1.290070 0.338371 5 6 0 3.173801 -0.083338 0.770610 6 6 0 2.711582 -1.169401 -0.212441 7 1 0 3.043597 1.542952 -0.663706 8 1 0 4.276639 -0.069643 0.832631 9 1 0 2.883455 -2.171632 0.228806 10 6 0 -0.845640 0.135419 -0.847925 11 6 0 -1.723929 1.340381 -0.668479 12 6 0 -2.385920 1.007675 0.723092 13 6 0 -2.860784 -0.457750 0.952339 14 6 0 -1.974555 -1.603274 0.319411 15 6 0 -1.669344 -0.960715 -0.986700 16 1 0 -1.183450 2.298567 -0.624006 17 1 0 -1.650999 1.260610 1.509945 18 1 0 -2.926037 -0.639209 2.038647 19 1 0 -1.086696 -1.799053 0.944446 20 1 0 3.333948 -1.133287 -1.132469 21 1 0 2.807996 -0.321109 1.787818 22 1 0 3.010878 2.075353 1.024537 23 1 0 0.708628 1.336838 1.334117 24 1 0 -2.542539 -2.542174 0.250217 25 1 0 -3.884058 -0.563052 0.548808 26 1 0 -3.247823 1.682216 0.862822 27 1 0 -2.493689 1.443058 -1.451921 28 1 0 0.759900 2.223005 -0.200679 29 1 0 -2.452700 -0.991113 -1.736784 30 1 0 0.849134 -1.892402 -1.111495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350091 0.000000 3 C 2.499239 1.508321 0.000000 4 C 2.852227 2.535537 1.535654 0.000000 5 C 2.527839 2.884536 2.526957 1.533536 0.000000 6 C 1.497156 2.516165 2.985584 2.521250 1.536089 7 H 3.119756 2.913910 2.173729 1.107361 2.172333 8 H 3.463674 3.936552 3.489512 2.179986 1.104665 9 H 2.144511 3.312513 3.896933 3.471570 2.176884 10 C 2.429007 1.458303 2.549029 3.864136 4.338597 11 C 3.819690 2.601704 2.995959 4.484630 5.299596 12 C 4.392489 3.259642 3.534102 5.054426 5.665957 13 C 4.454758 3.691525 4.391029 5.809964 6.048920 14 C 3.426597 3.106486 4.235223 5.451663 5.386962 15 C 2.968695 2.513598 3.806210 5.044144 5.226279 16 H 4.134038 2.814319 2.668107 4.075212 5.157913 17 H 4.272767 3.125012 3.015299 4.453876 5.062757 18 H 4.977894 4.288649 4.803185 6.136760 6.254993 19 H 2.927838 2.819738 3.851714 4.882875 4.596274 20 H 2.129081 3.140586 3.592578 2.917089 2.179393 21 H 2.928455 3.170018 2.777585 2.173260 1.106825 22 H 3.910134 3.475332 2.176974 1.104846 2.179671 23 H 3.108379 2.135143 1.109974 2.178719 2.900262 24 H 4.194922 4.096613 5.300593 6.450893 6.244456 25 H 5.305784 4.564562 5.336070 6.791099 7.077620 26 H 5.471267 4.293826 4.411500 5.930016 6.660551 27 H 4.583382 3.488033 4.010401 5.444647 6.276143 28 H 3.313916 2.158772 1.108894 2.172104 3.477002 29 H 3.894891 3.451955 4.699794 5.958694 6.226443 30 H 1.089986 2.128216 3.498629 3.931755 3.495585 6 7 8 9 10 6 C 0.000000 7 H 2.769609 0.000000 8 H 2.179690 2.521880 0.000000 9 H 1.108469 3.823657 2.593053 0.000000 10 C 3.841904 4.140200 5.394818 4.515305 0.000000 11 C 5.116712 4.771831 6.344156 5.862366 1.501841 12 C 5.621335 5.629332 6.749985 6.174028 2.366725 13 C 5.737109 6.440196 7.148970 6.037977 2.766514 14 C 4.736136 6.003924 6.456999 4.891983 2.379111 15 C 4.453711 5.346447 6.281616 4.865362 1.378135 16 H 5.231392 4.294236 6.127217 6.103252 2.200788 17 H 5.282393 5.181091 6.112709 5.829482 2.733900 18 H 6.093542 6.906596 7.325123 6.274874 3.641483 19 H 4.020170 5.551078 5.636375 4.051302 2.648184 20 H 1.111349 2.732453 2.425207 1.770360 4.377162 21 H 2.174840 3.088721 1.769895 2.420877 4.528202 22 H 3.485416 1.770504 2.497996 4.322765 4.705549 23 H 3.561587 3.079912 3.867865 4.273282 2.936063 24 H 5.450169 6.980575 7.276937 5.438674 3.354830 25 H 6.667056 7.341516 8.180525 6.963416 3.416242 26 H 6.693461 6.475465 7.725765 7.269572 3.330123 27 H 5.954502 5.593997 7.303751 6.693616 2.188789 28 H 3.913774 2.427373 4.323358 4.899671 2.711956 29 H 5.387505 6.146728 7.261887 5.807901 2.154480 30 H 2.190831 4.100956 4.341644 2.452109 2.655896 11 12 13 14 15 11 C 0.000000 12 C 1.576513 0.000000 13 C 2.674465 1.557409 0.000000 14 C 3.115099 2.673805 1.580577 0.000000 15 C 2.323637 2.703966 2.330746 1.487266 0.000000 16 H 1.101007 2.219687 3.591044 4.091484 3.315201 17 H 2.181104 1.105994 2.174228 3.118315 3.341834 18 H 3.562635 2.175923 1.103291 2.188724 3.291712 19 H 3.586591 3.100759 2.224083 1.103309 2.184402 20 H 5.649464 6.383081 6.570958 5.523500 5.008390 21 H 5.415929 5.465900 5.731646 5.164587 5.305998 22 H 5.081819 5.509649 6.395173 6.235707 5.930199 23 H 3.150831 3.171423 4.013353 4.107719 4.039764 24 H 4.072881 3.584630 2.222403 1.099513 2.189394 25 H 3.125861 2.177609 1.104996 2.186524 2.724129 26 H 2.187232 1.103362 2.176526 3.565242 3.591297 27 H 1.103111 2.220777 3.086793 3.561917 2.583428 28 H 2.677175 3.496650 4.650296 4.731611 4.081070 29 H 2.666130 3.170269 2.771712 2.198022 1.084986 30 H 4.155455 4.716114 4.481197 3.178727 2.688186 16 17 18 19 20 16 H 0.000000 17 H 2.418617 0.000000 18 H 4.330920 2.348310 0.000000 19 H 4.388610 3.162240 2.434274 0.000000 20 H 5.695880 6.128849 7.034736 4.929393 0.000000 21 H 5.348947 4.739375 5.748325 4.250203 3.076417 22 H 4.512196 4.757365 6.606378 5.639818 3.879745 23 H 2.887755 2.367396 4.196655 3.634398 4.367823 24 H 5.103348 4.104013 2.639475 1.775855 6.199185 25 H 4.105807 3.039093 1.772914 3.083742 7.433134 26 H 2.617668 1.773800 2.622046 4.098337 7.431552 27 H 1.770329 3.084812 4.087398 4.270068 6.379730 28 H 1.990358 3.108838 5.176194 4.571453 4.331127 29 H 3.697467 4.031653 3.821225 3.115722 5.819854 30 H 4.683296 4.802509 5.074033 2.825428 2.598268 21 22 23 24 25 21 H 0.000000 22 H 2.523249 0.000000 23 H 2.713297 2.437540 0.000000 24 H 5.993794 7.263716 5.176066 0.000000 25 H 6.810086 7.397814 5.031805 2.409513 0.000000 26 H 6.445298 6.273121 3.999363 4.326451 2.354704 27 H 6.458796 6.069011 4.245953 4.333790 3.156030 28 H 3.823785 2.567072 1.772998 5.815182 5.467193 29 H 6.367624 6.846809 4.984353 2.522307 2.730559 30 H 3.835638 4.997885 4.053240 3.712130 5.189112 26 27 28 29 30 26 H 0.000000 27 H 2.446211 0.000000 28 H 4.181546 3.572081 0.000000 29 H 3.812724 2.451126 4.796975 0.000000 30 H 5.784538 4.734517 4.215937 3.479283 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 1.231583 -1.159870 -0.480444 2 6 0 0.533042 -0.005915 -0.424113 3 6 0 1.153063 1.276031 0.073102 4 6 0 2.687432 1.221928 0.104990 5 6 0 3.174136 -0.089897 0.732657 6 6 0 2.667331 -1.292638 -0.077363 7 1 0 3.083668 1.310925 -0.925217 8 1 0 4.277369 -0.104471 0.786979 9 1 0 2.810473 -2.224198 0.506085 10 6 0 -0.851128 0.023763 -0.882197 11 6 0 -1.687766 1.270980 -0.878442 12 6 0 -2.347093 1.169354 0.549967 13 6 0 -2.867481 -0.229460 0.994981 14 6 0 -2.025253 -1.484962 0.533906 15 6 0 -1.711547 -1.052407 -0.854059 16 1 0 -1.115815 2.206465 -0.978223 17 1 0 -1.596873 1.510429 1.287572 18 1 0 -2.928356 -0.246676 2.096457 19 1 0 -1.138404 -1.616444 1.176947 20 1 0 3.281812 -1.413429 -0.995470 21 1 0 2.810386 -0.162804 1.775457 22 1 0 3.084372 2.086910 0.666176 23 1 0 0.762214 1.480206 1.091725 24 1 0 -2.624296 -2.404094 0.606516 25 1 0 -3.897427 -0.358416 0.616038 26 1 0 -3.185094 1.885836 0.592594 27 1 0 -2.461131 1.283114 -1.664961 28 1 0 0.827939 2.128476 -0.557198 29 1 0 -2.502541 -1.166450 -1.587896 30 1 0 0.773790 -2.076828 -0.851502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8178660 0.6097658 0.5352861 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 412.0224158335 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and prod\reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000026 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.659259437917E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014138 0.000000674 -0.000017240 2 6 0.000030232 0.000011833 0.000010845 3 6 -0.000007489 -0.000024354 0.000037376 4 6 -0.000007172 -0.000010267 0.000006187 5 6 0.000008565 0.000012677 -0.000011008 6 6 0.000010229 0.000006819 -0.000014977 7 1 0.000000657 0.000004330 -0.000003119 8 1 -0.000001683 0.000001411 -0.000002004 9 1 -0.000002682 -0.000008948 0.000008005 10 6 -0.000037364 0.000018363 0.000021093 11 6 0.000047331 0.000002778 -0.000008662 12 6 -0.000004803 0.000000969 0.000013024 13 6 -0.000009054 -0.000001354 0.000006601 14 6 0.000011499 0.000006058 0.000025174 15 6 0.000005697 -0.000016754 -0.000039132 16 1 -0.000008619 -0.000007088 0.000000808 17 1 -0.000002765 0.000000600 -0.000000586 18 1 0.000000220 0.000001432 0.000003889 19 1 -0.000003860 -0.000002809 -0.000007315 20 1 -0.000005037 -0.000006884 0.000013871 21 1 -0.000000550 -0.000000246 0.000003202 22 1 -0.000000270 -0.000001530 0.000003718 23 1 0.000008275 0.000009315 -0.000016415 24 1 -0.000005404 -0.000007918 -0.000003076 25 1 -0.000003627 0.000001577 -0.000001302 26 1 -0.000004380 0.000002365 0.000000189 27 1 -0.000011607 0.000002290 -0.000010178 28 1 -0.000001636 0.000008186 -0.000017283 29 1 0.000006978 -0.000003524 0.000005919 30 1 0.000002457 -0.000000001 -0.000007604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047331 RMS 0.000012543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020801 RMS 0.000005419 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 1 2 3 4 5 6 7 DE= -2.11D-07 DEPred=-1.61D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.92D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00107 0.00325 0.00475 0.00710 0.00799 Eigenvalues --- 0.01272 0.01529 0.01613 0.01782 0.01850 Eigenvalues --- 0.02599 0.02766 0.02957 0.03200 0.03627 Eigenvalues --- 0.04193 0.04202 0.04654 0.04867 0.04997 Eigenvalues --- 0.05242 0.05376 0.05495 0.05728 0.05923 Eigenvalues --- 0.06357 0.06579 0.06770 0.07350 0.07423 Eigenvalues --- 0.07593 0.07966 0.08007 0.08042 0.08977 Eigenvalues --- 0.09009 0.09459 0.09529 0.09576 0.10317 Eigenvalues --- 0.11700 0.12195 0.12445 0.13362 0.14618 Eigenvalues --- 0.16008 0.16980 0.18658 0.19151 0.21820 Eigenvalues --- 0.22405 0.23223 0.24970 0.25288 0.26135 Eigenvalues --- 0.26978 0.28060 0.28077 0.28324 0.30951 Eigenvalues --- 0.32019 0.32202 0.32438 0.32630 0.32728 Eigenvalues --- 0.32866 0.32904 0.32983 0.33056 0.33134 Eigenvalues --- 0.33152 0.33241 0.33277 0.33314 0.33328 Eigenvalues --- 0.33459 0.33627 0.33763 0.34829 0.35040 Eigenvalues --- 0.35568 0.40372 0.50138 0.56874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.42243223D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50041 -0.45573 -0.18305 0.16266 -0.02429 Iteration 1 RMS(Cart)= 0.00034353 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55130 0.00000 0.00003 -0.00005 -0.00002 2.55128 R2 2.82921 0.00001 -0.00001 0.00003 0.00002 2.82923 R3 2.05978 0.00000 0.00002 0.00000 0.00002 2.05979 R4 2.85031 -0.00001 0.00000 -0.00005 -0.00005 2.85026 R5 2.75579 0.00002 0.00009 -0.00003 0.00006 2.75585 R6 2.90197 0.00000 0.00003 -0.00005 -0.00002 2.90195 R7 2.09755 -0.00002 -0.00001 -0.00005 -0.00007 2.09748 R8 2.09551 0.00002 0.00001 0.00003 0.00004 2.09555 R9 2.89796 -0.00001 -0.00002 0.00000 -0.00002 2.89794 R10 2.09261 0.00000 0.00001 0.00001 0.00002 2.09263 R11 2.08786 0.00000 -0.00002 0.00002 -0.00001 2.08785 R12 2.90279 0.00001 -0.00002 0.00006 0.00004 2.90283 R13 2.08751 0.00000 -0.00003 0.00003 -0.00001 2.08751 R14 2.09160 0.00000 -0.00001 0.00002 0.00001 2.09161 R15 2.09470 0.00001 0.00001 0.00005 0.00007 2.09477 R16 2.10015 -0.00001 -0.00005 -0.00003 -0.00008 2.10007 R17 2.83807 -0.00001 -0.00003 -0.00006 -0.00009 2.83798 R18 2.60430 0.00001 0.00004 -0.00003 0.00001 2.60431 R19 2.97918 0.00002 0.00003 0.00004 0.00007 2.97925 R20 2.08060 -0.00001 -0.00005 0.00000 -0.00005 2.08055 R21 2.08458 0.00002 0.00005 0.00001 0.00006 2.08464 R22 2.94308 0.00001 0.00002 0.00000 0.00002 2.94309 R23 2.09003 0.00000 0.00000 0.00000 -0.00001 2.09002 R24 2.08505 0.00000 0.00001 0.00001 0.00002 2.08507 R25 2.98686 0.00001 -0.00002 0.00006 0.00004 2.98690 R26 2.08492 0.00000 0.00000 0.00001 0.00001 2.08493 R27 2.08814 0.00000 0.00000 0.00001 0.00001 2.08815 R28 2.81053 0.00002 0.00006 0.00001 0.00006 2.81059 R29 2.08495 -0.00001 -0.00002 -0.00001 -0.00003 2.08492 R30 2.07778 0.00001 0.00002 0.00001 0.00004 2.07781 R31 2.05033 -0.00001 -0.00004 -0.00001 -0.00006 2.05027 A1 2.16608 -0.00001 0.00002 0.00001 0.00003 2.16611 A2 2.11290 0.00000 0.00002 -0.00002 0.00000 2.11290 A3 2.00405 0.00000 -0.00004 0.00001 -0.00003 2.00401 A4 2.12646 0.00001 0.00003 0.00003 0.00006 2.12652 A5 2.08908 -0.00002 -0.00006 -0.00005 -0.00011 2.08897 A6 2.06738 0.00001 0.00002 0.00002 0.00005 2.06743 A7 1.96885 0.00000 0.00000 -0.00002 -0.00003 1.96882 A8 1.89031 0.00001 0.00011 0.00009 0.00019 1.89051 A9 1.92353 0.00000 -0.00011 -0.00005 -0.00016 1.92337 A10 1.91692 0.00000 0.00002 0.00004 0.00006 1.91698 A11 1.90905 0.00000 -0.00003 -0.00006 -0.00009 1.90896 A12 1.85144 0.00000 0.00002 0.00001 0.00003 1.85147 A13 1.93451 0.00000 0.00007 0.00002 0.00009 1.93460 A14 1.91280 0.00000 -0.00002 -0.00002 -0.00003 1.91276 A15 1.91977 0.00000 0.00002 -0.00004 -0.00002 1.91975 A16 1.91342 0.00000 -0.00003 0.00004 0.00000 1.91343 A17 1.92601 0.00000 -0.00002 -0.00001 -0.00004 1.92598 A18 1.85570 0.00000 -0.00002 0.00001 -0.00001 1.85569 A19 1.92756 0.00000 0.00005 0.00008 0.00013 1.92769 A20 1.92663 0.00000 -0.00001 -0.00002 -0.00003 1.92660 A21 1.91523 0.00000 0.00000 -0.00005 -0.00005 1.91518 A22 1.92315 0.00000 -0.00002 0.00001 -0.00001 1.92314 A23 1.91433 0.00000 -0.00001 -0.00002 -0.00003 1.91430 A24 1.85565 0.00000 -0.00001 0.00000 -0.00002 1.85563 A25 1.97027 0.00000 0.00000 0.00006 0.00006 1.97034 A26 1.91779 0.00000 -0.00012 -0.00002 -0.00014 1.91765 A27 1.89384 0.00000 0.00014 -0.00003 0.00011 1.89396 A28 1.91544 0.00000 -0.00006 0.00000 -0.00007 1.91537 A29 1.91592 0.00000 0.00005 0.00000 0.00004 1.91596 A30 1.84636 0.00000 0.00000 -0.00001 -0.00001 1.84635 A31 2.14703 0.00001 0.00000 0.00004 0.00004 2.14707 A32 2.17766 -0.00001 -0.00010 -0.00003 -0.00013 2.17753 A33 1.87616 0.00001 0.00015 0.00003 0.00018 1.87635 A34 1.75352 0.00000 -0.00002 0.00004 0.00003 1.75355 A35 1.99983 0.00000 0.00005 0.00002 0.00008 1.99991 A36 1.98003 0.00000 0.00000 -0.00003 -0.00003 1.98000 A37 1.93279 0.00000 0.00004 -0.00002 0.00001 1.93281 A38 1.93213 0.00000 -0.00006 -0.00001 -0.00007 1.93206 A39 1.86527 0.00000 -0.00001 0.00000 -0.00001 1.86525 A40 2.04490 0.00000 0.00003 0.00000 0.00003 2.04492 A41 1.87622 0.00000 0.00003 -0.00001 0.00001 1.87623 A42 1.88681 0.00000 -0.00002 0.00000 -0.00002 1.88680 A43 1.88922 0.00000 -0.00001 0.00001 0.00000 1.88923 A44 1.89486 0.00000 -0.00002 0.00000 -0.00002 1.89484 A45 1.86415 0.00000 -0.00002 0.00001 -0.00001 1.86414 A46 2.03985 0.00000 0.00006 -0.00003 0.00003 2.03988 A47 1.89412 0.00000 -0.00001 -0.00001 -0.00003 1.89409 A48 1.89470 0.00000 -0.00001 -0.00002 -0.00003 1.89467 A49 1.88414 0.00000 -0.00002 0.00003 0.00001 1.88415 A50 1.87961 0.00000 -0.00003 0.00003 0.00000 1.87961 A51 1.86411 0.00000 0.00002 0.00000 0.00002 1.86412 A52 1.72502 0.00000 0.00003 0.00005 0.00008 1.72509 A53 1.93153 0.00000 0.00003 0.00005 0.00007 1.93160 A54 1.93311 0.00000 -0.00006 0.00002 -0.00004 1.93307 A55 1.99219 0.00000 0.00005 -0.00005 0.00000 1.99218 A56 2.00388 -0.00001 -0.00003 -0.00005 -0.00008 2.00380 A57 1.87531 0.00000 -0.00001 0.00000 -0.00002 1.87529 A58 1.95828 -0.00001 -0.00008 -0.00005 -0.00013 1.95815 A59 2.12167 0.00000 0.00008 0.00000 0.00009 2.12176 A60 2.03404 0.00000 -0.00002 0.00002 -0.00001 2.03403 D1 -0.00933 0.00000 0.00064 0.00012 0.00076 -0.00856 D2 3.10713 0.00000 0.00031 0.00020 0.00051 3.10764 D3 -3.13067 0.00000 0.00068 -0.00005 0.00064 -3.13003 D4 -0.01421 0.00000 0.00035 0.00003 0.00038 -0.01382 D5 0.25240 -0.00001 -0.00045 -0.00048 -0.00093 0.25147 D6 2.39678 0.00000 -0.00062 -0.00045 -0.00107 2.39571 D7 -1.87534 0.00000 -0.00061 -0.00049 -0.00110 -1.87644 D8 -2.90831 0.00000 -0.00049 -0.00032 -0.00081 -2.90911 D9 -0.76392 0.00000 -0.00066 -0.00029 -0.00095 -0.76488 D10 1.24714 0.00000 -0.00065 -0.00034 -0.00098 1.24616 D11 0.28882 0.00000 -0.00052 0.00021 -0.00032 0.28850 D12 -1.83678 0.00000 -0.00063 0.00012 -0.00051 -1.83728 D13 2.42815 -0.00001 -0.00065 0.00008 -0.00056 2.42758 D14 -2.82794 0.00000 -0.00020 0.00014 -0.00006 -2.82801 D15 1.32965 0.00000 -0.00030 0.00005 -0.00026 1.32939 D16 -0.68861 0.00000 -0.00032 0.00001 -0.00031 -0.68893 D17 -3.11987 0.00001 0.00051 0.00014 0.00065 -3.11922 D18 0.50039 0.00000 0.00032 0.00002 0.00034 0.50073 D19 -0.00257 0.00001 0.00020 0.00021 0.00041 -0.00216 D20 -2.66548 0.00000 0.00000 0.00009 0.00009 -2.66539 D21 -0.80109 0.00000 0.00025 -0.00017 0.00008 -0.80100 D22 1.31315 0.00000 0.00024 -0.00012 0.00013 1.31327 D23 -2.93582 0.00000 0.00022 -0.00014 0.00008 -2.93573 D24 1.30941 0.00000 0.00040 -0.00005 0.00035 1.30977 D25 -2.85954 0.00000 0.00040 0.00000 0.00040 -2.85914 D26 -0.82532 0.00000 0.00037 -0.00002 0.00035 -0.82496 D27 -2.94850 0.00000 0.00042 -0.00005 0.00037 -2.94813 D28 -0.83427 0.00001 0.00041 0.00000 0.00041 -0.83386 D29 1.19995 0.00000 0.00039 -0.00002 0.00037 1.20032 D30 1.04799 0.00000 -0.00007 -0.00018 -0.00026 1.04774 D31 -3.10410 0.00000 -0.00007 -0.00013 -0.00020 -3.10430 D32 -1.06449 0.00000 -0.00010 -0.00017 -0.00027 -1.06476 D33 -1.06587 0.00000 -0.00008 -0.00020 -0.00027 -1.06615 D34 1.06522 0.00000 -0.00007 -0.00014 -0.00022 1.06500 D35 3.10483 0.00000 -0.00010 -0.00019 -0.00029 3.10454 D36 -3.10410 0.00000 -0.00002 -0.00023 -0.00024 -3.10435 D37 -0.97302 0.00000 -0.00001 -0.00017 -0.00019 -0.97320 D38 1.06660 0.00000 -0.00004 -0.00022 -0.00026 1.06634 D39 -0.75911 0.00000 0.00017 0.00048 0.00065 -0.75846 D40 -2.90481 0.00000 0.00037 0.00047 0.00084 -2.90397 D41 1.35614 0.00000 0.00039 0.00049 0.00087 1.35702 D42 -2.89225 0.00000 0.00016 0.00045 0.00061 -2.89164 D43 1.24524 0.00000 0.00036 0.00043 0.00080 1.24604 D44 -0.77699 0.00000 0.00038 0.00045 0.00083 -0.77616 D45 1.35391 0.00000 0.00020 0.00046 0.00066 1.35456 D46 -0.79179 0.00000 0.00040 0.00045 0.00084 -0.79094 D47 -2.81402 0.00000 0.00041 0.00047 0.00088 -2.81314 D48 -1.58538 0.00000 -0.00016 -0.00010 -0.00026 -1.58564 D49 0.48671 0.00000 -0.00010 -0.00008 -0.00019 0.48652 D50 2.63544 0.00000 -0.00008 -0.00009 -0.00017 2.63527 D51 1.14828 0.00000 -0.00005 -0.00001 -0.00006 1.14822 D52 -3.06282 0.00000 0.00001 0.00001 0.00001 -3.06280 D53 -0.91409 0.00000 0.00003 0.00000 0.00003 -0.91406 D54 1.14469 0.00001 0.00018 0.00012 0.00031 1.14500 D55 -2.61127 0.00001 0.00014 0.00008 0.00022 -2.61105 D56 -1.57996 0.00000 0.00004 0.00001 0.00005 -1.57991 D57 0.94726 0.00000 -0.00001 -0.00003 -0.00004 0.94722 D58 -0.74690 0.00000 0.00020 0.00008 0.00028 -0.74662 D59 1.38337 0.00000 0.00023 0.00009 0.00032 1.38369 D60 -2.89328 0.00000 0.00022 0.00009 0.00030 -2.89297 D61 -2.86728 0.00000 0.00013 0.00004 0.00017 -2.86710 D62 -0.73700 0.00000 0.00016 0.00004 0.00021 -0.73680 D63 1.26953 0.00000 0.00015 0.00004 0.00019 1.26973 D64 1.35028 0.00000 0.00016 0.00007 0.00023 1.35051 D65 -2.80263 0.00000 0.00019 0.00007 0.00026 -2.80237 D66 -0.79609 0.00000 0.00018 0.00007 0.00025 -0.79585 D67 0.62771 0.00000 -0.00014 -0.00010 -0.00024 0.62747 D68 2.76214 0.00000 -0.00014 -0.00009 -0.00023 2.76191 D69 -1.50116 0.00000 -0.00013 -0.00011 -0.00024 -1.50140 D70 -1.49581 0.00000 -0.00019 -0.00009 -0.00028 -1.49610 D71 0.63861 0.00000 -0.00019 -0.00008 -0.00027 0.63834 D72 2.65850 0.00000 -0.00018 -0.00010 -0.00028 2.65822 D73 2.76996 0.00000 -0.00016 -0.00011 -0.00026 2.76970 D74 -1.37880 0.00000 -0.00015 -0.00010 -0.00025 -1.37905 D75 0.64108 0.00000 -0.00015 -0.00011 -0.00026 0.64082 D76 -0.71109 0.00000 0.00003 0.00002 0.00005 -0.71104 D77 1.38453 0.00000 0.00011 0.00000 0.00011 1.38464 D78 -2.82071 0.00000 0.00007 0.00005 0.00012 -2.82059 D79 -2.85069 0.00000 0.00002 0.00003 0.00005 -2.85064 D80 -0.75507 0.00000 0.00010 0.00002 0.00012 -0.75495 D81 1.32287 0.00000 0.00006 0.00006 0.00012 1.32300 D82 1.42563 0.00000 0.00003 0.00000 0.00003 1.42566 D83 -2.76194 0.00000 0.00011 -0.00002 0.00010 -2.76184 D84 -0.68399 0.00000 0.00007 0.00003 0.00010 -0.68389 D85 1.19040 0.00000 -0.00010 0.00000 -0.00010 1.19030 D86 -1.36999 0.00000 -0.00009 0.00004 -0.00005 -1.37004 D87 -0.85966 -0.00001 -0.00016 -0.00007 -0.00023 -0.85989 D88 2.86314 0.00000 -0.00016 -0.00002 -0.00018 2.86296 D89 -3.03604 0.00000 -0.00016 0.00003 -0.00013 -3.03617 D90 0.68676 0.00000 -0.00016 0.00008 -0.00008 0.68668 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002229 0.001800 NO RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-4.654184D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274101 -1.025468 -0.605646 2 6 0 0.536672 0.083900 -0.386055 3 6 0 1.110745 1.297971 0.300548 4 6 0 2.645898 1.290021 0.338592 5 6 0 3.173933 -0.083439 0.770433 6 6 0 2.711552 -1.169496 -0.212584 7 1 0 3.043505 1.543224 -0.663441 8 1 0 4.276781 -0.069678 0.832189 9 1 0 2.882873 -2.171721 0.228978 10 6 0 -0.845676 0.135432 -0.847783 11 6 0 -1.723943 1.340384 -0.668550 12 6 0 -2.386193 1.007801 0.722971 13 6 0 -2.860807 -0.457680 0.952438 14 6 0 -1.974409 -1.603198 0.319680 15 6 0 -1.669178 -0.960859 -0.986573 16 1 0 -1.183544 2.298585 -0.624110 17 1 0 -1.651530 1.261078 1.509948 18 1 0 -2.926022 -0.638960 2.038785 19 1 0 -1.086567 -1.798883 0.944736 20 1 0 3.334208 -1.133883 -1.132386 21 1 0 2.808407 -0.321350 1.787717 22 1 0 3.010842 2.075129 1.024960 23 1 0 0.708594 1.336867 1.334340 24 1 0 -2.542342 -2.542157 0.250554 25 1 0 -3.884071 -0.563187 0.548919 26 1 0 -3.248291 1.682179 0.862349 27 1 0 -2.493645 1.442956 -1.452106 28 1 0 0.759946 2.222942 -0.200518 29 1 0 -2.452453 -0.991526 -1.736686 30 1 0 0.849359 -1.891843 -1.112675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350082 0.000000 3 C 2.499248 1.508295 0.000000 4 C 2.852175 2.535484 1.535645 0.000000 5 C 2.527919 2.884548 2.527020 1.533525 0.000000 6 C 1.497166 2.516187 2.985679 2.521374 1.536112 7 H 3.119665 2.913895 2.173703 1.107372 2.172335 8 H 3.463667 3.936512 3.489540 2.179953 1.104662 9 H 2.144444 3.312212 3.896706 3.471574 2.176881 10 C 2.428946 1.458333 2.549068 3.864150 4.338639 11 C 3.819619 2.601718 2.996065 4.484684 5.299730 12 C 4.392853 3.259857 3.534291 5.054635 5.666397 13 C 4.455050 3.691576 4.390956 5.809911 6.049071 14 C 3.426780 3.106427 4.235012 5.451451 5.386861 15 C 2.968531 2.513546 3.806175 5.044047 5.226152 16 H 4.133968 2.814363 2.668330 4.075368 5.158139 17 H 4.273564 3.125508 3.015654 4.454301 5.063565 18 H 4.978297 4.288662 4.802984 6.136605 6.255140 19 H 2.928244 2.819713 3.851449 4.882626 4.596193 20 H 2.129143 3.141053 3.593188 2.917680 2.179414 21 H 2.928833 3.170220 2.777756 2.173221 1.106832 22 H 3.910095 3.475266 2.176951 1.104843 2.179633 23 H 3.108693 2.135238 1.109939 2.178728 2.900543 24 H 4.195076 4.096556 5.300389 6.450673 6.244307 25 H 5.305984 4.564632 5.336083 6.791106 7.077757 26 H 5.471599 4.294060 4.411851 5.930394 6.661142 27 H 4.583179 3.488025 4.010542 5.444713 6.276226 28 H 3.313706 2.158651 1.108918 2.172049 3.476992 29 H 3.894562 3.451900 4.699840 5.958643 6.226274 30 H 1.089996 2.128218 3.498633 3.931665 3.495721 6 7 8 9 10 6 C 0.000000 7 H 2.769894 0.000000 8 H 2.179700 2.521771 0.000000 9 H 1.108505 3.824007 2.593343 0.000000 10 C 3.841899 4.140241 5.394808 4.514914 0.000000 11 C 5.116739 4.771764 6.344225 5.862013 1.501795 12 C 5.621644 5.629426 6.750416 6.173851 2.366746 13 C 5.737171 6.440154 7.149138 6.037482 2.766465 14 C 4.735993 6.003829 6.456913 4.891281 2.379042 15 C 4.453469 5.346422 6.281443 4.864660 1.378140 16 H 5.231511 4.294189 6.127367 6.103043 2.200776 17 H 5.283113 5.181368 6.113521 5.829734 2.734113 18 H 6.093633 6.906461 7.325321 6.274394 3.641400 19 H 4.020102 5.550982 5.636339 4.050650 2.648156 20 H 1.111308 2.733372 2.424981 1.770346 4.377624 21 H 2.174842 3.088702 1.769886 2.420555 4.528448 22 H 3.485496 1.770504 2.497991 4.322696 4.705563 23 H 3.561834 3.079857 3.868137 4.273113 2.936131 24 H 5.449963 6.980502 7.276805 5.437890 3.354773 25 H 6.667063 7.341532 8.180666 6.962849 3.416238 26 H 6.693822 6.475650 7.726359 7.269448 3.330095 27 H 5.954444 5.593933 7.303749 6.693197 2.188750 28 H 3.913763 2.427130 4.323276 4.899423 2.711950 29 H 5.387161 6.146737 7.261647 5.807099 2.154510 30 H 2.190825 4.100705 4.341659 2.452253 2.655778 11 12 13 14 15 11 C 0.000000 12 C 1.576552 0.000000 13 C 2.674527 1.557417 0.000000 14 C 3.115126 2.673859 1.580599 0.000000 15 C 2.323759 2.704121 2.330865 1.487301 0.000000 16 H 1.100979 2.219711 3.591060 4.091469 3.315297 17 H 2.181143 1.105989 2.174235 3.118504 3.342145 18 H 3.562648 2.175914 1.103298 2.188754 3.291818 19 H 3.586633 3.100916 2.224143 1.103292 2.184417 20 H 5.649959 6.383741 6.571298 5.523601 5.008500 21 H 5.416346 5.466644 5.732038 5.164649 5.306075 22 H 5.081930 5.509843 6.395048 6.235402 5.930099 23 H 3.151003 3.171713 4.013337 4.107557 4.039800 24 H 4.072917 3.584656 2.222410 1.099532 2.189384 25 H 3.126014 2.177599 1.105002 2.186545 2.724266 26 H 2.187261 1.103370 2.176524 3.565244 3.591345 27 H 1.103143 2.220781 3.086917 3.562006 2.583562 28 H 2.677250 3.496796 4.650257 4.731453 4.081067 29 H 2.666355 3.170427 2.771846 2.198024 1.084956 30 H 4.155289 4.716601 4.481834 3.179406 2.688059 16 17 18 19 20 16 H 0.000000 17 H 2.418602 0.000000 18 H 4.330867 2.348221 0.000000 19 H 4.388613 3.162595 2.434330 0.000000 20 H 5.696513 6.129874 7.035038 4.929494 0.000000 21 H 5.349453 4.740492 5.748703 4.250240 3.076310 22 H 4.512453 4.757689 6.606094 5.639429 3.880266 23 H 2.888013 2.367861 4.196495 3.634188 4.368431 24 H 5.103347 4.104170 2.639534 1.775845 6.199161 25 H 4.105920 3.039039 1.772935 3.083771 7.433440 26 H 2.617765 1.773797 2.622126 4.098491 7.432258 27 H 1.770323 3.084802 4.087499 4.270158 6.380141 28 H 1.990554 3.109034 5.176033 4.571246 4.331683 29 H 3.697673 4.031914 3.821354 3.115685 5.819870 30 H 4.683063 4.803489 5.074930 2.826551 2.597955 21 22 23 24 25 21 H 0.000000 22 H 2.523072 0.000000 23 H 2.713751 2.437435 0.000000 24 H 5.993778 7.263394 5.175906 0.000000 25 H 6.810460 7.397780 5.031865 2.409477 0.000000 26 H 6.446241 6.273563 3.999869 4.326392 2.354597 27 H 6.459179 6.069174 4.246160 4.333884 3.156263 28 H 3.823963 2.567134 1.773007 5.815044 5.467272 29 H 6.367668 6.846798 4.984459 2.522233 2.730749 30 H 3.836221 4.997836 4.053673 3.712807 5.189564 26 27 28 29 30 26 H 0.000000 27 H 2.446103 0.000000 28 H 4.181874 3.572213 0.000000 29 H 3.812747 2.451405 4.797095 0.000000 30 H 5.784901 4.734108 4.215623 3.478782 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 1.231740 -1.159703 -0.480838 2 6 0 0.533069 -0.005861 -0.424050 3 6 0 1.152968 1.276072 0.073269 4 6 0 2.687332 1.222055 0.105149 5 6 0 3.174242 -0.089798 0.732571 6 6 0 2.667358 -1.292629 -0.077308 7 1 0 3.083533 1.311296 -0.925062 8 1 0 4.277485 -0.104282 0.786647 9 1 0 2.809987 -2.224053 0.506550 10 6 0 -0.851150 0.023657 -0.882090 11 6 0 -1.687834 1.270788 -0.878688 12 6 0 -2.347445 1.169392 0.549649 13 6 0 -2.867520 -0.229436 0.995016 14 6 0 -2.025045 -1.484915 0.534252 15 6 0 -1.711317 -1.052720 -0.853857 16 1 0 -1.116009 2.206305 -0.978583 17 1 0 -1.597506 1.510945 1.287311 18 1 0 -2.928376 -0.246364 2.096503 19 1 0 -1.138217 -1.616188 1.177334 20 1 0 3.282143 -1.413951 -0.995092 21 1 0 2.810747 -0.162756 1.775464 22 1 0 3.084200 2.086971 0.666482 23 1 0 0.762073 1.480407 1.091803 24 1 0 -2.623991 -2.404121 0.607015 25 1 0 -3.897446 -0.358685 0.616103 26 1 0 -3.185687 1.885628 0.591862 27 1 0 -2.461129 1.282680 -1.665325 28 1 0 0.827878 2.128413 -0.557231 29 1 0 -2.502216 -1.167151 -1.587691 30 1 0 0.774143 -2.076511 -0.852535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8178154 0.6097502 0.5352762 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 412.0187727210 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and prod\reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 0.000006 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921289. 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) = 0.659258839410E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001882 -0.000008870 -0.000007819 2 6 0.000004810 0.000009993 -0.000000617 3 6 -0.000007401 -0.000011775 0.000020522 4 6 0.000002542 -0.000008795 -0.000001969 5 6 -0.000002571 0.000001476 -0.000008716 6 6 0.000002129 0.000007361 0.000003278 7 1 0.000001061 0.000000529 -0.000000144 8 1 0.000000544 -0.000000310 -0.000003215 9 1 -0.000000598 0.000000703 0.000002137 10 6 -0.000003120 0.000013060 0.000010039 11 6 0.000007534 -0.000008935 -0.000005015 12 6 0.000002410 -0.000000647 0.000002339 13 6 0.000003170 -0.000004356 -0.000002287 14 6 -0.000002655 0.000006307 0.000007261 15 6 -0.000003722 -0.000008041 -0.000002280 16 1 -0.000001041 0.000000026 0.000003492 17 1 -0.000000566 0.000000004 -0.000003446 18 1 0.000000520 -0.000000668 -0.000001159 19 1 -0.000001035 0.000001898 -0.000001633 20 1 -0.000001177 -0.000000812 0.000001753 21 1 -0.000001112 -0.000000919 0.000001232 22 1 0.000001764 0.000001563 0.000005046 23 1 0.000003151 0.000001872 -0.000008613 24 1 -0.000001622 -0.000001537 -0.000000515 25 1 0.000001045 -0.000000705 -0.000000095 26 1 -0.000000020 0.000000533 -0.000001826 27 1 -0.000002926 0.000001378 -0.000002254 28 1 -0.000003590 0.000009732 -0.000006911 29 1 -0.000000140 0.000001250 -0.000000740 30 1 0.000000737 -0.000001316 0.000002156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020522 RMS 0.000004905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012376 RMS 0.000002338 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 1 2 3 4 5 6 7 8 DE= -5.99D-08 DEPred=-4.65D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 4.20D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00108 0.00313 0.00422 0.00695 0.00850 Eigenvalues --- 0.01278 0.01531 0.01602 0.01652 0.01808 Eigenvalues --- 0.02546 0.02765 0.02891 0.03228 0.03628 Eigenvalues --- 0.04129 0.04192 0.04656 0.04863 0.04990 Eigenvalues --- 0.05244 0.05389 0.05496 0.05731 0.05923 Eigenvalues --- 0.06349 0.06590 0.06814 0.07366 0.07422 Eigenvalues --- 0.07570 0.07971 0.08007 0.08049 0.08985 Eigenvalues --- 0.09028 0.09455 0.09531 0.09596 0.10317 Eigenvalues --- 0.11764 0.12195 0.12443 0.13434 0.14571 Eigenvalues --- 0.16006 0.16948 0.18660 0.19148 0.21700 Eigenvalues --- 0.22349 0.23145 0.24790 0.25257 0.26229 Eigenvalues --- 0.27139 0.27959 0.28125 0.28532 0.30846 Eigenvalues --- 0.31403 0.32097 0.32445 0.32589 0.32736 Eigenvalues --- 0.32857 0.32873 0.32956 0.33023 0.33128 Eigenvalues --- 0.33169 0.33222 0.33279 0.33312 0.33323 Eigenvalues --- 0.33374 0.33683 0.33720 0.34831 0.35251 Eigenvalues --- 0.35718 0.40940 0.50459 0.57448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.19378512D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18694 -0.17264 -0.05889 0.05148 -0.00689 Iteration 1 RMS(Cart)= 0.00016447 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55128 0.00001 -0.00001 0.00002 0.00001 2.55130 R2 2.82923 0.00000 0.00000 -0.00001 -0.00001 2.82923 R3 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R4 2.85026 0.00000 -0.00002 0.00001 -0.00001 2.85025 R5 2.75585 0.00000 0.00000 0.00001 0.00001 2.75586 R6 2.90195 0.00000 0.00000 0.00002 0.00002 2.90197 R7 2.09748 -0.00001 -0.00002 -0.00001 -0.00004 2.09744 R8 2.09555 0.00001 0.00002 0.00003 0.00005 2.09560 R9 2.89794 -0.00001 -0.00001 -0.00002 -0.00002 2.89792 R10 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 R11 2.08785 0.00000 0.00000 0.00001 0.00002 2.08787 R12 2.90283 -0.00001 0.00001 -0.00004 -0.00003 2.90280 R13 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 R14 2.09161 0.00000 0.00001 0.00000 0.00001 2.09162 R15 2.09477 0.00000 0.00001 0.00000 0.00001 2.09478 R16 2.10007 0.00000 -0.00001 0.00000 -0.00002 2.10005 R17 2.83798 -0.00001 -0.00003 -0.00001 -0.00004 2.83794 R18 2.60431 0.00001 0.00000 0.00002 0.00002 2.60433 R19 2.97925 0.00000 0.00000 -0.00001 0.00000 2.97925 R20 2.08055 0.00000 -0.00001 0.00001 -0.00001 2.08054 R21 2.08464 0.00000 0.00002 0.00000 0.00002 2.08466 R22 2.94309 0.00000 -0.00001 0.00001 0.00000 2.94309 R23 2.09002 0.00000 -0.00001 -0.00001 -0.00001 2.09001 R24 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 R25 2.98690 -0.00001 -0.00001 -0.00003 -0.00004 2.98686 R26 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 R27 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 R28 2.81059 0.00000 0.00000 0.00001 0.00001 2.81060 R29 2.08492 0.00000 -0.00001 0.00000 -0.00001 2.08491 R30 2.07781 0.00000 0.00001 0.00000 0.00001 2.07782 R31 2.05027 0.00000 -0.00001 0.00000 0.00000 2.05027 A1 2.16611 0.00000 -0.00001 0.00000 -0.00001 2.16611 A2 2.11290 0.00000 0.00001 0.00001 0.00002 2.11292 A3 2.00401 0.00000 0.00000 -0.00001 -0.00001 2.00400 A4 2.12652 0.00000 0.00003 -0.00001 0.00002 2.12655 A5 2.08897 0.00000 -0.00003 0.00000 -0.00003 2.08893 A6 2.06743 0.00000 0.00000 0.00001 0.00001 2.06744 A7 1.96882 0.00000 0.00001 -0.00002 -0.00001 1.96881 A8 1.89051 0.00000 0.00004 0.00001 0.00005 1.89056 A9 1.92337 0.00000 -0.00004 0.00001 -0.00003 1.92333 A10 1.91698 0.00000 0.00001 0.00001 0.00002 1.91700 A11 1.90896 0.00000 -0.00003 0.00000 -0.00002 1.90893 A12 1.85147 0.00000 0.00001 -0.00001 0.00000 1.85147 A13 1.93460 0.00000 0.00004 0.00001 0.00004 1.93464 A14 1.91276 0.00000 -0.00001 0.00001 0.00000 1.91276 A15 1.91975 0.00000 -0.00001 0.00000 -0.00001 1.91975 A16 1.91343 0.00000 0.00000 0.00000 0.00000 1.91343 A17 1.92598 0.00000 -0.00002 -0.00002 -0.00004 1.92594 A18 1.85569 0.00000 0.00000 0.00001 0.00000 1.85569 A19 1.92769 0.00000 0.00002 0.00004 0.00006 1.92776 A20 1.92660 0.00000 -0.00001 -0.00001 -0.00002 1.92659 A21 1.91518 0.00000 -0.00001 0.00000 -0.00001 1.91517 A22 1.92314 0.00000 0.00000 -0.00003 -0.00003 1.92311 A23 1.91430 0.00000 -0.00001 -0.00001 -0.00002 1.91428 A24 1.85563 0.00000 0.00000 0.00001 0.00001 1.85564 A25 1.97034 0.00000 0.00000 0.00004 0.00003 1.97037 A26 1.91765 0.00000 -0.00001 -0.00001 -0.00003 1.91763 A27 1.89396 0.00000 0.00001 0.00000 0.00001 1.89397 A28 1.91537 0.00000 0.00000 -0.00003 -0.00004 1.91534 A29 1.91596 0.00000 0.00001 0.00000 0.00001 1.91597 A30 1.84635 0.00000 0.00000 0.00001 0.00000 1.84635 A31 2.14707 0.00000 0.00002 0.00001 0.00004 2.14711 A32 2.17753 0.00000 -0.00001 0.00000 -0.00001 2.17752 A33 1.87635 0.00000 0.00003 -0.00001 0.00002 1.87637 A34 1.75355 0.00000 0.00001 -0.00001 0.00000 1.75355 A35 1.99991 0.00000 0.00002 0.00000 0.00002 1.99993 A36 1.98000 0.00000 0.00000 0.00002 0.00002 1.98001 A37 1.93281 0.00000 -0.00001 -0.00003 -0.00004 1.93277 A38 1.93206 0.00000 -0.00001 0.00000 -0.00001 1.93205 A39 1.86525 0.00000 0.00000 0.00001 0.00001 1.86526 A40 2.04492 0.00000 0.00001 0.00001 0.00001 2.04494 A41 1.87623 0.00000 0.00000 -0.00002 -0.00002 1.87621 A42 1.88680 0.00000 -0.00001 -0.00001 -0.00002 1.88678 A43 1.88923 0.00000 0.00000 0.00001 0.00001 1.88924 A44 1.89484 0.00000 0.00000 0.00001 0.00000 1.89484 A45 1.86414 0.00000 0.00000 0.00001 0.00001 1.86415 A46 2.03988 0.00000 0.00000 0.00000 0.00001 2.03989 A47 1.89409 0.00000 0.00000 0.00001 0.00000 1.89410 A48 1.89467 0.00000 0.00000 0.00001 0.00000 1.89468 A49 1.88415 0.00000 0.00000 -0.00001 -0.00001 1.88414 A50 1.87961 0.00000 0.00000 -0.00001 -0.00001 1.87960 A51 1.86412 0.00000 0.00001 0.00000 0.00001 1.86413 A52 1.72509 0.00000 0.00001 0.00000 0.00000 1.72510 A53 1.93160 0.00000 0.00002 -0.00001 0.00001 1.93161 A54 1.93307 0.00000 -0.00001 0.00000 -0.00001 1.93306 A55 1.99218 0.00000 -0.00001 0.00000 -0.00001 1.99217 A56 2.00380 0.00000 -0.00001 0.00001 -0.00001 2.00379 A57 1.87529 0.00000 0.00000 0.00001 0.00001 1.87530 A58 1.95815 0.00000 -0.00003 0.00000 -0.00003 1.95812 A59 2.12176 0.00000 0.00001 -0.00001 0.00000 2.12176 A60 2.03403 0.00000 0.00000 0.00001 0.00000 2.03404 D1 -0.00856 0.00000 0.00006 -0.00004 0.00003 -0.00854 D2 3.10764 0.00000 0.00000 0.00002 0.00002 3.10766 D3 -3.13003 0.00000 0.00006 -0.00008 -0.00002 -3.13005 D4 -0.01382 0.00000 0.00000 -0.00003 -0.00003 -0.01385 D5 0.25147 0.00000 -0.00001 -0.00011 -0.00012 0.25135 D6 2.39571 0.00000 -0.00002 -0.00014 -0.00016 2.39555 D7 -1.87644 0.00000 -0.00003 -0.00014 -0.00017 -1.87661 D8 -2.90911 0.00000 -0.00001 -0.00007 -0.00008 -2.90919 D9 -0.76488 0.00000 -0.00002 -0.00010 -0.00012 -0.76500 D10 1.24616 0.00000 -0.00002 -0.00010 -0.00012 1.24603 D11 0.28850 0.00000 -0.00013 0.00013 0.00000 0.28851 D12 -1.83728 0.00000 -0.00018 0.00013 -0.00005 -1.83734 D13 2.42758 0.00000 -0.00019 0.00013 -0.00006 2.42752 D14 -2.82801 0.00000 -0.00007 0.00008 0.00001 -2.82799 D15 1.32939 0.00000 -0.00012 0.00008 -0.00004 1.32935 D16 -0.68893 0.00000 -0.00013 0.00007 -0.00005 -0.68898 D17 -3.11922 0.00000 0.00019 0.00009 0.00028 -3.11894 D18 0.50073 0.00000 0.00006 0.00007 0.00013 0.50086 D19 -0.00216 0.00000 0.00013 0.00014 0.00027 -0.00189 D20 -2.66539 0.00000 0.00000 0.00012 0.00012 -2.66527 D21 -0.80100 0.00000 0.00013 -0.00007 0.00006 -0.80095 D22 1.31327 0.00000 0.00015 -0.00007 0.00008 1.31336 D23 -2.93573 0.00000 0.00014 -0.00005 0.00008 -2.93565 D24 1.30977 0.00000 0.00020 -0.00007 0.00013 1.30990 D25 -2.85914 0.00000 0.00022 -0.00007 0.00015 -2.85899 D26 -0.82496 0.00000 0.00020 -0.00005 0.00015 -0.82481 D27 -2.94813 0.00000 0.00020 -0.00007 0.00013 -2.94800 D28 -0.83386 0.00000 0.00022 -0.00007 0.00015 -0.83370 D29 1.20032 0.00000 0.00021 -0.00005 0.00015 1.20048 D30 1.04774 0.00000 -0.00008 -0.00006 -0.00014 1.04760 D31 -3.10430 0.00000 -0.00007 -0.00008 -0.00015 -3.10445 D32 -1.06476 0.00000 -0.00008 -0.00007 -0.00015 -1.06491 D33 -1.06615 0.00000 -0.00009 -0.00008 -0.00017 -1.06631 D34 1.06500 0.00000 -0.00008 -0.00009 -0.00018 1.06482 D35 3.10454 0.00000 -0.00009 -0.00008 -0.00018 3.10436 D36 -3.10435 0.00000 -0.00008 -0.00007 -0.00015 -3.10449 D37 -0.97320 0.00000 -0.00007 -0.00008 -0.00015 -0.97336 D38 1.06634 0.00000 -0.00008 -0.00008 -0.00016 1.06618 D39 -0.75846 0.00000 0.00002 0.00015 0.00017 -0.75829 D40 -2.90397 0.00000 0.00004 0.00016 0.00020 -2.90377 D41 1.35702 0.00000 0.00004 0.00017 0.00021 1.35723 D42 -2.89164 0.00000 0.00001 0.00015 0.00017 -2.89147 D43 1.24604 0.00000 0.00003 0.00017 0.00020 1.24624 D44 -0.77616 0.00000 0.00003 0.00018 0.00021 -0.77595 D45 1.35456 0.00000 0.00002 0.00016 0.00018 1.35475 D46 -0.79094 0.00000 0.00004 0.00018 0.00022 -0.79073 D47 -2.81314 0.00000 0.00004 0.00019 0.00023 -2.81291 D48 -1.58564 0.00000 -0.00011 -0.00002 -0.00013 -1.58577 D49 0.48652 0.00000 -0.00011 -0.00005 -0.00017 0.48635 D50 2.63527 0.00000 -0.00010 -0.00003 -0.00013 2.63513 D51 1.14822 0.00000 -0.00002 0.00000 -0.00001 1.14821 D52 -3.06280 0.00000 -0.00002 -0.00003 -0.00005 -3.06285 D53 -0.91406 0.00000 -0.00001 -0.00001 -0.00001 -0.91407 D54 1.14500 0.00000 0.00011 0.00002 0.00013 1.14513 D55 -2.61105 0.00000 0.00007 0.00002 0.00008 -2.61097 D56 -1.57991 0.00000 0.00000 -0.00001 -0.00001 -1.57992 D57 0.94722 0.00000 -0.00004 -0.00001 -0.00005 0.94717 D58 -0.74662 0.00000 0.00006 0.00000 0.00005 -0.74656 D59 1.38369 0.00000 0.00006 0.00000 0.00006 1.38375 D60 -2.89297 0.00000 0.00006 -0.00001 0.00006 -2.89292 D61 -2.86710 0.00000 0.00004 0.00001 0.00005 -2.86705 D62 -0.73680 0.00000 0.00004 0.00001 0.00006 -0.73674 D63 1.26973 0.00000 0.00004 0.00001 0.00005 1.26978 D64 1.35051 0.00000 0.00005 0.00002 0.00007 1.35058 D65 -2.80237 0.00000 0.00006 0.00002 0.00008 -2.80229 D66 -0.79585 0.00000 0.00006 0.00001 0.00007 -0.79578 D67 0.62747 0.00000 -0.00004 0.00000 -0.00004 0.62743 D68 2.76191 0.00000 -0.00004 -0.00001 -0.00005 2.76186 D69 -1.50140 0.00000 -0.00004 0.00000 -0.00004 -1.50144 D70 -1.49610 0.00000 -0.00005 0.00001 -0.00004 -1.49613 D71 0.63834 0.00000 -0.00005 0.00001 -0.00004 0.63830 D72 2.65822 0.00000 -0.00004 0.00001 -0.00003 2.65819 D73 2.76970 0.00000 -0.00005 -0.00001 -0.00006 2.76964 D74 -1.37905 0.00000 -0.00005 -0.00001 -0.00006 -1.37911 D75 0.64082 0.00000 -0.00004 -0.00001 -0.00005 0.64077 D76 -0.71104 0.00000 -0.00001 0.00000 0.00000 -0.71105 D77 1.38464 0.00000 0.00000 -0.00001 -0.00001 1.38463 D78 -2.82059 0.00000 0.00001 0.00000 0.00001 -2.82059 D79 -2.85064 0.00000 0.00000 0.00000 0.00000 -2.85064 D80 -0.75495 0.00000 0.00000 -0.00001 -0.00001 -0.75496 D81 1.32300 0.00000 0.00001 -0.00001 0.00000 1.32300 D82 1.42566 0.00000 -0.00001 0.00001 0.00000 1.42566 D83 -2.76184 0.00000 -0.00001 0.00000 -0.00001 -2.76185 D84 -0.68389 0.00000 0.00001 0.00000 0.00001 -0.68388 D85 1.19030 0.00000 0.00000 0.00000 0.00000 1.19030 D86 -1.37004 0.00000 0.00004 0.00001 0.00004 -1.37000 D87 -0.85989 0.00000 -0.00002 0.00002 0.00000 -0.85989 D88 2.86296 0.00000 0.00001 0.00002 0.00004 2.86300 D89 -3.03617 0.00000 -0.00001 0.00000 0.00000 -3.03617 D90 0.68668 0.00000 0.00003 0.00001 0.00004 0.68672 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-4.925889D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3501 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4972 -DE/DX = 0.0 ! ! R3 R(1,30) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5083 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4583 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5356 -DE/DX = 0.0 ! ! R7 R(3,23) 1.1099 -DE/DX = 0.0 ! ! R8 R(3,28) 1.1089 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5335 -DE/DX = 0.0 ! ! R10 R(4,7) 1.1074 -DE/DX = 0.0 ! ! R11 R(4,22) 1.1048 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5361 -DE/DX = 0.0 ! ! R13 R(5,8) 1.1047 -DE/DX = 0.0 ! ! R14 R(5,21) 1.1068 -DE/DX = 0.0 ! ! R15 R(6,9) 1.1085 -DE/DX = 0.0 ! ! R16 R(6,20) 1.1113 -DE/DX = 0.0 ! ! R17 R(10,11) 1.5018 -DE/DX = 0.0 ! ! R18 R(10,15) 1.3781 -DE/DX = 0.0 ! ! R19 R(11,12) 1.5766 -DE/DX = 0.0 ! ! R20 R(11,16) 1.101 -DE/DX = 0.0 ! ! R21 R(11,27) 1.1031 -DE/DX = 0.0 ! ! R22 R(12,13) 1.5574 -DE/DX = 0.0 ! ! R23 R(12,17) 1.106 -DE/DX = 0.0 ! ! R24 R(12,26) 1.1034 -DE/DX = 0.0 ! ! R25 R(13,14) 1.5806 -DE/DX = 0.0 ! ! R26 R(13,18) 1.1033 -DE/DX = 0.0 ! ! R27 R(13,25) 1.105 -DE/DX = 0.0 ! ! R28 R(14,15) 1.4873 -DE/DX = 0.0 ! ! R29 R(14,19) 1.1033 -DE/DX = 0.0 ! ! R30 R(14,24) 1.0995 -DE/DX = 0.0 ! ! R31 R(15,29) 1.085 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.1092 -DE/DX = 0.0 ! ! A2 A(2,1,30) 121.0604 -DE/DX = 0.0 ! ! A3 A(6,1,30) 114.8214 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.8408 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.6889 -DE/DX = 0.0 ! ! A6 A(3,2,10) 118.4548 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.8052 -DE/DX = 0.0 ! ! A8 A(2,3,23) 108.3182 -DE/DX = 0.0 ! ! A9 A(2,3,28) 110.2009 -DE/DX = 0.0 ! ! A10 A(4,3,23) 109.8348 -DE/DX = 0.0 ! ! A11 A(4,3,28) 109.3753 -DE/DX = 0.0 ! ! A12 A(23,3,28) 106.0815 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8443 -DE/DX = 0.0 ! ! A14 A(3,4,7) 109.5931 -DE/DX = 0.0 ! ! A15 A(3,4,22) 109.9938 -DE/DX = 0.0 ! ! A16 A(5,4,7) 109.6313 -DE/DX = 0.0 ! ! A17 A(5,4,22) 110.3503 -DE/DX = 0.0 ! ! A18 A(7,4,22) 106.3234 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.4487 -DE/DX = 0.0 ! ! A20 A(4,5,8) 110.3863 -DE/DX = 0.0 ! ! A21 A(4,5,21) 109.7318 -DE/DX = 0.0 ! ! A22 A(6,5,8) 110.1877 -DE/DX = 0.0 ! ! A23 A(6,5,21) 109.6812 -DE/DX = 0.0 ! ! A24 A(8,5,21) 106.3198 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.8919 -DE/DX = 0.0 ! ! A26 A(1,6,9) 109.8734 -DE/DX = 0.0 ! ! A27 A(1,6,20) 108.5157 -DE/DX = 0.0 ! ! A28 A(5,6,9) 109.7427 -DE/DX = 0.0 ! ! A29 A(5,6,20) 109.7765 -DE/DX = 0.0 ! ! A30 A(9,6,20) 105.7878 -DE/DX = 0.0 ! ! A31 A(2,10,11) 123.0182 -DE/DX = 0.0 ! ! A32 A(2,10,15) 124.7633 -DE/DX = 0.0 ! ! A33 A(11,10,15) 107.5068 -DE/DX = 0.0 ! ! A34 A(10,11,12) 100.471 -DE/DX = 0.0 ! ! A35 A(10,11,16) 114.5862 -DE/DX = 0.0 ! ! A36 A(10,11,27) 113.4455 -DE/DX = 0.0 ! ! A37 A(12,11,16) 110.7416 -DE/DX = 0.0 ! ! A38 A(12,11,27) 110.6987 -DE/DX = 0.0 ! ! A39 A(16,11,27) 106.8711 -DE/DX = 0.0 ! ! A40 A(11,12,13) 117.1654 -DE/DX = 0.0 ! ! A41 A(11,12,17) 107.5001 -DE/DX = 0.0 ! ! A42 A(11,12,26) 108.1054 -DE/DX = 0.0 ! ! A43 A(13,12,17) 108.2447 -DE/DX = 0.0 ! ! A44 A(13,12,26) 108.5662 -DE/DX = 0.0 ! ! A45 A(17,12,26) 106.8073 -DE/DX = 0.0 ! ! A46 A(12,13,14) 116.8766 -DE/DX = 0.0 ! ! A47 A(12,13,18) 108.5236 -DE/DX = 0.0 ! ! A48 A(12,13,25) 108.5567 -DE/DX = 0.0 ! ! A49 A(14,13,18) 107.9536 -DE/DX = 0.0 ! ! A50 A(14,13,25) 107.6936 -DE/DX = 0.0 ! ! A51 A(18,13,25) 106.8064 -DE/DX = 0.0 ! ! A52 A(13,14,15) 98.8405 -DE/DX = 0.0 ! ! A53 A(13,14,19) 110.6727 -DE/DX = 0.0 ! ! A54 A(13,14,24) 110.7567 -DE/DX = 0.0 ! ! A55 A(15,14,19) 114.1436 -DE/DX = 0.0 ! ! A56 A(15,14,24) 114.8093 -DE/DX = 0.0 ! ! A57 A(19,14,24) 107.4463 -DE/DX = 0.0 ! ! A58 A(10,15,14) 112.1937 -DE/DX = 0.0 ! ! A59 A(10,15,29) 121.5677 -DE/DX = 0.0 ! ! A60 A(14,15,29) 116.5416 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.4907 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 178.0548 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.3376 -DE/DX = 0.0 ! ! D4 D(30,1,2,10) -0.7921 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 14.4084 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 137.2642 -DE/DX = 0.0 ! ! D7 D(2,1,6,20) -107.5121 -DE/DX = 0.0 ! ! D8 D(30,1,6,5) -166.68 -DE/DX = 0.0 ! ! D9 D(30,1,6,9) -43.8242 -DE/DX = 0.0 ! ! D10 D(30,1,6,20) 71.3996 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 16.53 -DE/DX = 0.0 ! ! D12 D(1,2,3,23) -105.2687 -DE/DX = 0.0 ! ! D13 D(1,2,3,28) 139.0902 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -162.0329 -DE/DX = 0.0 ! ! D15 D(10,2,3,23) 76.1685 -DE/DX = 0.0 ! ! D16 D(10,2,3,28) -39.4726 -DE/DX = 0.0 ! ! D17 D(1,2,10,11) -178.7182 -DE/DX = 0.0 ! ! D18 D(1,2,10,15) 28.6898 -DE/DX = 0.0 ! ! D19 D(3,2,10,11) -0.1235 -DE/DX = 0.0 ! ! D20 D(3,2,10,15) -152.7156 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -45.8942 -DE/DX = 0.0 ! ! D22 D(2,3,4,7) 75.2449 -DE/DX = 0.0 ! ! D23 D(2,3,4,22) -168.2052 -DE/DX = 0.0 ! ! D24 D(23,3,4,5) 75.0441 -DE/DX = 0.0 ! ! D25 D(23,3,4,7) -163.8168 -DE/DX = 0.0 ! ! D26 D(23,3,4,22) -47.2669 -DE/DX = 0.0 ! ! D27 D(28,3,4,5) -168.9155 -DE/DX = 0.0 ! ! D28 D(28,3,4,7) -47.7764 -DE/DX = 0.0 ! ! D29 D(28,3,4,22) 68.7735 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 60.031 -DE/DX = 0.0 ! ! D31 D(3,4,5,8) -177.8635 -DE/DX = 0.0 ! ! D32 D(3,4,5,21) -61.0063 -DE/DX = 0.0 ! ! D33 D(7,4,5,6) -61.0856 -DE/DX = 0.0 ! ! D34 D(7,4,5,8) 61.0199 -DE/DX = 0.0 ! ! D35 D(7,4,5,21) 177.8771 -DE/DX = 0.0 ! ! D36 D(22,4,5,6) -177.866 -DE/DX = 0.0 ! ! D37 D(22,4,5,8) -55.7605 -DE/DX = 0.0 ! ! D38 D(22,4,5,21) 61.0967 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -43.4565 -DE/DX = 0.0 ! ! D40 D(4,5,6,9) -166.3851 -DE/DX = 0.0 ! ! D41 D(4,5,6,20) 77.7514 -DE/DX = 0.0 ! ! D42 D(8,5,6,1) -165.6788 -DE/DX = 0.0 ! ! D43 D(8,5,6,9) 71.3926 -DE/DX = 0.0 ! ! D44 D(8,5,6,20) -44.4709 -DE/DX = 0.0 ! ! D45 D(21,5,6,1) 77.6108 -DE/DX = 0.0 ! ! D46 D(21,5,6,9) -45.3178 -DE/DX = 0.0 ! ! D47 D(21,5,6,20) -161.1813 -DE/DX = 0.0 ! ! D48 D(2,10,11,12) -90.8503 -DE/DX = 0.0 ! ! D49 D(2,10,11,16) 27.8756 -DE/DX = 0.0 ! ! D50 D(2,10,11,27) 150.9896 -DE/DX = 0.0 ! ! D51 D(15,10,11,12) 65.7883 -DE/DX = 0.0 ! ! D52 D(15,10,11,16) -175.4857 -DE/DX = 0.0 ! ! D53 D(15,10,11,27) -52.3718 -DE/DX = 0.0 ! ! D54 D(2,10,15,14) 65.6037 -DE/DX = 0.0 ! ! D55 D(2,10,15,29) -149.6024 -DE/DX = 0.0 ! ! D56 D(11,10,15,14) -90.5224 -DE/DX = 0.0 ! ! D57 D(11,10,15,29) 54.2716 -DE/DX = 0.0 ! ! D58 D(10,11,12,13) -42.7781 -DE/DX = 0.0 ! ! D59 D(10,11,12,17) 79.2795 -DE/DX = 0.0 ! ! D60 D(10,11,12,26) -165.7551 -DE/DX = 0.0 ! ! D61 D(16,11,12,13) -164.2729 -DE/DX = 0.0 ! ! D62 D(16,11,12,17) -42.2153 -DE/DX = 0.0 ! ! D63 D(16,11,12,26) 72.7501 -DE/DX = 0.0 ! ! D64 D(27,11,12,13) 77.3785 -DE/DX = 0.0 ! ! D65 D(27,11,12,17) -160.5639 -DE/DX = 0.0 ! ! D66 D(27,11,12,26) -45.5986 -DE/DX = 0.0 ! ! D67 D(11,12,13,14) 35.9513 -DE/DX = 0.0 ! ! D68 D(11,12,13,18) 158.2455 -DE/DX = 0.0 ! ! D69 D(11,12,13,25) -86.0241 -DE/DX = 0.0 ! ! D70 D(17,12,13,14) -85.72 -DE/DX = 0.0 ! ! D71 D(17,12,13,18) 36.5742 -DE/DX = 0.0 ! ! D72 D(17,12,13,25) 152.3046 -DE/DX = 0.0 ! ! D73 D(26,12,13,14) 158.6919 -DE/DX = 0.0 ! ! D74 D(26,12,13,18) -79.0139 -DE/DX = 0.0 ! ! D75 D(26,12,13,25) 36.7165 -DE/DX = 0.0 ! ! D76 D(12,13,14,15) -40.7398 -DE/DX = 0.0 ! ! D77 D(12,13,14,19) 79.334 -DE/DX = 0.0 ! ! D78 D(12,13,14,24) -161.6082 -DE/DX = 0.0 ! ! D79 D(18,13,14,15) -163.3296 -DE/DX = 0.0 ! ! D80 D(18,13,14,19) -43.2557 -DE/DX = 0.0 ! ! D81 D(18,13,14,24) 75.8021 -DE/DX = 0.0 ! ! D82 D(25,13,14,15) 81.6842 -DE/DX = 0.0 ! ! D83 D(25,13,14,19) -158.2419 -DE/DX = 0.0 ! ! D84 D(25,13,14,24) -39.1841 -DE/DX = 0.0 ! ! D85 D(13,14,15,10) 68.199 -DE/DX = 0.0 ! ! D86 D(13,14,15,29) -78.4975 -DE/DX = 0.0 ! ! D87 D(19,14,15,10) -49.268 -DE/DX = 0.0 ! ! D88 D(19,14,15,29) 164.0355 -DE/DX = 0.0 ! ! D89 D(24,14,15,10) -173.9596 -DE/DX = 0.0 ! ! D90 D(24,14,15,29) 39.3439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274101 -1.025468 -0.605646 2 6 0 0.536672 0.083900 -0.386055 3 6 0 1.110745 1.297971 0.300548 4 6 0 2.645898 1.290021 0.338592 5 6 0 3.173933 -0.083439 0.770433 6 6 0 2.711552 -1.169496 -0.212584 7 1 0 3.043505 1.543224 -0.663441 8 1 0 4.276781 -0.069678 0.832189 9 1 0 2.882873 -2.171721 0.228978 10 6 0 -0.845676 0.135432 -0.847783 11 6 0 -1.723943 1.340384 -0.668550 12 6 0 -2.386193 1.007801 0.722971 13 6 0 -2.860807 -0.457680 0.952438 14 6 0 -1.974409 -1.603198 0.319680 15 6 0 -1.669178 -0.960859 -0.986573 16 1 0 -1.183544 2.298585 -0.624110 17 1 0 -1.651530 1.261078 1.509948 18 1 0 -2.926022 -0.638960 2.038785 19 1 0 -1.086567 -1.798883 0.944736 20 1 0 3.334208 -1.133883 -1.132386 21 1 0 2.808407 -0.321350 1.787717 22 1 0 3.010842 2.075129 1.024960 23 1 0 0.708594 1.336867 1.334340 24 1 0 -2.542342 -2.542157 0.250554 25 1 0 -3.884071 -0.563187 0.548919 26 1 0 -3.248291 1.682179 0.862349 27 1 0 -2.493645 1.442956 -1.452106 28 1 0 0.759946 2.222942 -0.200518 29 1 0 -2.452453 -0.991526 -1.736686 30 1 0 0.849359 -1.891843 -1.112675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350082 0.000000 3 C 2.499248 1.508295 0.000000 4 C 2.852175 2.535484 1.535645 0.000000 5 C 2.527919 2.884548 2.527020 1.533525 0.000000 6 C 1.497166 2.516187 2.985679 2.521374 1.536112 7 H 3.119665 2.913895 2.173703 1.107372 2.172335 8 H 3.463667 3.936512 3.489540 2.179953 1.104662 9 H 2.144444 3.312212 3.896706 3.471574 2.176881 10 C 2.428946 1.458333 2.549068 3.864150 4.338639 11 C 3.819619 2.601718 2.996065 4.484684 5.299730 12 C 4.392853 3.259857 3.534291 5.054635 5.666397 13 C 4.455050 3.691576 4.390956 5.809911 6.049071 14 C 3.426780 3.106427 4.235012 5.451451 5.386861 15 C 2.968531 2.513546 3.806175 5.044047 5.226152 16 H 4.133968 2.814363 2.668330 4.075368 5.158139 17 H 4.273564 3.125508 3.015654 4.454301 5.063565 18 H 4.978297 4.288662 4.802984 6.136605 6.255140 19 H 2.928244 2.819713 3.851449 4.882626 4.596193 20 H 2.129143 3.141053 3.593188 2.917680 2.179414 21 H 2.928833 3.170220 2.777756 2.173221 1.106832 22 H 3.910095 3.475266 2.176951 1.104843 2.179633 23 H 3.108693 2.135238 1.109939 2.178728 2.900543 24 H 4.195076 4.096556 5.300389 6.450673 6.244307 25 H 5.305984 4.564632 5.336083 6.791106 7.077757 26 H 5.471599 4.294060 4.411851 5.930394 6.661142 27 H 4.583179 3.488025 4.010542 5.444713 6.276226 28 H 3.313706 2.158651 1.108918 2.172049 3.476992 29 H 3.894562 3.451900 4.699840 5.958643 6.226274 30 H 1.089996 2.128218 3.498633 3.931665 3.495721 6 7 8 9 10 6 C 0.000000 7 H 2.769894 0.000000 8 H 2.179700 2.521771 0.000000 9 H 1.108505 3.824007 2.593343 0.000000 10 C 3.841899 4.140241 5.394808 4.514914 0.000000 11 C 5.116739 4.771764 6.344225 5.862013 1.501795 12 C 5.621644 5.629426 6.750416 6.173851 2.366746 13 C 5.737171 6.440154 7.149138 6.037482 2.766465 14 C 4.735993 6.003829 6.456913 4.891281 2.379042 15 C 4.453469 5.346422 6.281443 4.864660 1.378140 16 H 5.231511 4.294189 6.127367 6.103043 2.200776 17 H 5.283113 5.181368 6.113521 5.829734 2.734113 18 H 6.093633 6.906461 7.325321 6.274394 3.641400 19 H 4.020102 5.550982 5.636339 4.050650 2.648156 20 H 1.111308 2.733372 2.424981 1.770346 4.377624 21 H 2.174842 3.088702 1.769886 2.420555 4.528448 22 H 3.485496 1.770504 2.497991 4.322696 4.705563 23 H 3.561834 3.079857 3.868137 4.273113 2.936131 24 H 5.449963 6.980502 7.276805 5.437890 3.354773 25 H 6.667063 7.341532 8.180666 6.962849 3.416238 26 H 6.693822 6.475650 7.726359 7.269448 3.330095 27 H 5.954444 5.593933 7.303749 6.693197 2.188750 28 H 3.913763 2.427130 4.323276 4.899423 2.711950 29 H 5.387161 6.146737 7.261647 5.807099 2.154510 30 H 2.190825 4.100705 4.341659 2.452253 2.655778 11 12 13 14 15 11 C 0.000000 12 C 1.576552 0.000000 13 C 2.674527 1.557417 0.000000 14 C 3.115126 2.673859 1.580599 0.000000 15 C 2.323759 2.704121 2.330865 1.487301 0.000000 16 H 1.100979 2.219711 3.591060 4.091469 3.315297 17 H 2.181143 1.105989 2.174235 3.118504 3.342145 18 H 3.562648 2.175914 1.103298 2.188754 3.291818 19 H 3.586633 3.100916 2.224143 1.103292 2.184417 20 H 5.649959 6.383741 6.571298 5.523601 5.008500 21 H 5.416346 5.466644 5.732038 5.164649 5.306075 22 H 5.081930 5.509843 6.395048 6.235402 5.930099 23 H 3.151003 3.171713 4.013337 4.107557 4.039800 24 H 4.072917 3.584656 2.222410 1.099532 2.189384 25 H 3.126014 2.177599 1.105002 2.186545 2.724266 26 H 2.187261 1.103370 2.176524 3.565244 3.591345 27 H 1.103143 2.220781 3.086917 3.562006 2.583562 28 H 2.677250 3.496796 4.650257 4.731453 4.081067 29 H 2.666355 3.170427 2.771846 2.198024 1.084956 30 H 4.155289 4.716601 4.481834 3.179406 2.688059 16 17 18 19 20 16 H 0.000000 17 H 2.418602 0.000000 18 H 4.330867 2.348221 0.000000 19 H 4.388613 3.162595 2.434330 0.000000 20 H 5.696513 6.129874 7.035038 4.929494 0.000000 21 H 5.349453 4.740492 5.748703 4.250240 3.076310 22 H 4.512453 4.757689 6.606094 5.639429 3.880266 23 H 2.888013 2.367861 4.196495 3.634188 4.368431 24 H 5.103347 4.104170 2.639534 1.775845 6.199161 25 H 4.105920 3.039039 1.772935 3.083771 7.433440 26 H 2.617765 1.773797 2.622126 4.098491 7.432258 27 H 1.770323 3.084802 4.087499 4.270158 6.380141 28 H 1.990554 3.109034 5.176033 4.571246 4.331683 29 H 3.697673 4.031914 3.821354 3.115685 5.819870 30 H 4.683063 4.803489 5.074930 2.826551 2.597955 21 22 23 24 25 21 H 0.000000 22 H 2.523072 0.000000 23 H 2.713751 2.437435 0.000000 24 H 5.993778 7.263394 5.175906 0.000000 25 H 6.810460 7.397780 5.031865 2.409477 0.000000 26 H 6.446241 6.273563 3.999869 4.326392 2.354597 27 H 6.459179 6.069174 4.246160 4.333884 3.156263 28 H 3.823963 2.567134 1.773007 5.815044 5.467272 29 H 6.367668 6.846798 4.984459 2.522233 2.730749 30 H 3.836221 4.997836 4.053673 3.712807 5.189564 26 27 28 29 30 26 H 0.000000 27 H 2.446103 0.000000 28 H 4.181874 3.572213 0.000000 29 H 3.812747 2.451405 4.797095 0.000000 30 H 5.784901 4.734108 4.215623 3.478782 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 1.231740 -1.159703 -0.480838 2 6 0 0.533069 -0.005861 -0.424050 3 6 0 1.152968 1.276072 0.073269 4 6 0 2.687332 1.222055 0.105149 5 6 0 3.174242 -0.089798 0.732571 6 6 0 2.667358 -1.292629 -0.077308 7 1 0 3.083533 1.311296 -0.925062 8 1 0 4.277485 -0.104282 0.786647 9 1 0 2.809987 -2.224053 0.506550 10 6 0 -0.851150 0.023657 -0.882090 11 6 0 -1.687834 1.270788 -0.878688 12 6 0 -2.347445 1.169392 0.549649 13 6 0 -2.867520 -0.229436 0.995016 14 6 0 -2.025045 -1.484915 0.534252 15 6 0 -1.711317 -1.052720 -0.853857 16 1 0 -1.116009 2.206305 -0.978583 17 1 0 -1.597506 1.510945 1.287311 18 1 0 -2.928376 -0.246364 2.096503 19 1 0 -1.138217 -1.616188 1.177334 20 1 0 3.282143 -1.413951 -0.995092 21 1 0 2.810747 -0.162756 1.775464 22 1 0 3.084200 2.086971 0.666482 23 1 0 0.762073 1.480407 1.091803 24 1 0 -2.623991 -2.404121 0.607015 25 1 0 -3.897446 -0.358685 0.616103 26 1 0 -3.185687 1.885628 0.591862 27 1 0 -2.461129 1.282680 -1.665325 28 1 0 0.827878 2.128413 -0.557231 29 1 0 -2.502216 -1.167151 -1.587691 30 1 0 0.774143 -2.076511 -0.852535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8178154 0.6097502 0.5352762 ********************************************************************** 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 -- -1.09709 -1.06641 -0.97002 -0.95914 -0.93287 Alpha occ. eigenvalues -- -0.90313 -0.80285 -0.77414 -0.75565 -0.73099 Alpha occ. eigenvalues -- -0.68553 -0.63195 -0.59752 -0.55788 -0.55732 Alpha occ. eigenvalues -- -0.54974 -0.53358 -0.52683 -0.51322 -0.49954 Alpha occ. eigenvalues -- -0.48007 -0.47593 -0.46901 -0.45458 -0.44823 Alpha occ. eigenvalues -- -0.43512 -0.42806 -0.41785 -0.41099 -0.40707 Alpha occ. eigenvalues -- -0.39780 -0.35477 -0.28034 Alpha virt. eigenvalues -- 0.00619 0.07703 0.13963 0.14600 0.15021 Alpha virt. eigenvalues -- 0.15384 0.15580 0.16843 0.17284 0.17831 Alpha virt. eigenvalues -- 0.18312 0.18925 0.19599 0.20448 0.20937 Alpha virt. eigenvalues -- 0.21230 0.21377 0.21710 0.22277 0.22554 Alpha virt. eigenvalues -- 0.22598 0.23040 0.23236 0.23533 0.23646 Alpha virt. eigenvalues -- 0.23701 0.23958 0.24120 0.24174 0.24481 Alpha virt. eigenvalues -- 0.24603 0.25070 0.25273 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09709 -1.06641 -0.97002 -0.95914 -0.93287 1 1 C 1S 0.17032 0.27762 0.01558 0.38216 0.17110 2 1PX -0.03064 0.06574 0.12796 -0.07228 0.11234 3 1PY 0.06098 0.07724 -0.08671 0.04121 -0.06843 4 1PZ 0.01015 0.03537 0.02622 -0.01074 0.01540 5 2 C 1S 0.27655 0.23592 -0.29195 0.29372 -0.08894 6 1PX -0.04598 0.13363 0.06783 -0.02471 -0.01221 7 1PY -0.00288 -0.00419 -0.08574 -0.19129 -0.10018 8 1PZ -0.00103 0.03042 0.01477 -0.04692 -0.03318 9 3 C 1S 0.19010 0.29828 -0.25831 -0.16931 -0.32180 10 1PX -0.01514 0.07629 0.08259 -0.08908 -0.04968 11 1PY -0.04387 -0.06321 0.02199 -0.08237 -0.01723 12 1PZ -0.01517 -0.00545 0.03660 -0.03090 -0.00335 13 4 C 1S 0.12976 0.35766 0.02961 -0.30595 -0.24660 14 1PX -0.03283 -0.04144 0.09253 0.00445 0.08719 15 1PY -0.02545 -0.07847 -0.06615 -0.01032 -0.06886 16 1PZ 0.00245 0.01690 0.02759 -0.02450 0.00752 17 5 C 1S 0.11240 0.36506 0.25748 -0.16937 0.11612 18 1PX -0.02844 -0.06456 0.00615 -0.00953 0.01121 19 1PY 0.00673 0.01113 -0.05592 -0.09917 -0.14863 20 1PZ -0.02222 -0.06397 -0.02580 -0.00175 -0.01950 21 6 C 1S 0.10811 0.33537 0.28097 0.12489 0.36098 22 1PX -0.02482 -0.03222 0.03327 -0.10207 -0.00757 23 1PY 0.03101 0.08389 0.02012 -0.04583 -0.02466 24 1PZ 0.00293 0.01877 0.02819 -0.04668 0.00146 25 7 H 1S 0.05362 0.14812 0.01498 -0.12501 -0.09969 26 8 H 1S 0.03879 0.13701 0.12067 -0.08148 0.05946 27 9 H 1S 0.03791 0.12325 0.12829 0.05785 0.17404 28 10 C 1S 0.38540 -0.08891 -0.25927 0.19053 0.05111 29 1PX -0.06118 0.11956 -0.08441 0.09262 -0.06447 30 1PY -0.00855 0.00774 -0.10291 -0.15584 0.10077 31 1PZ 0.06186 -0.00377 -0.00640 0.02071 -0.02979 32 11 C 1S 0.31692 -0.13587 -0.25239 -0.20743 0.31733 33 1PX 0.01674 0.02295 -0.07419 0.05261 -0.03473 34 1PY -0.08746 0.04027 0.01183 -0.05674 0.01427 35 1PZ 0.05724 -0.02647 0.01069 -0.06074 0.03557 36 12 C 1S 0.29223 -0.15947 0.01608 -0.31481 0.25063 37 1PX 0.03028 -0.00009 -0.07207 0.00730 0.02679 38 1PY -0.06191 0.03877 -0.08222 -0.01797 0.06292 39 1PZ -0.04768 0.01938 0.08229 0.01216 -0.07185 40 13 C 1S 0.27669 -0.17541 0.31688 -0.14090 -0.09674 41 1PX 0.05943 -0.02809 0.01367 0.01365 -0.01450 42 1PY 0.00644 -0.00110 -0.07290 -0.10394 0.13739 43 1PZ -0.05695 0.03084 -0.00388 -0.00649 -0.00522 44 14 C 1S 0.28234 -0.16315 0.34139 0.13087 -0.30925 45 1PX 0.00404 0.01368 -0.05390 0.05181 0.01143 46 1PY 0.08751 -0.04707 0.03351 -0.01942 0.00405 47 1PZ -0.05059 0.02385 0.01174 -0.05783 0.01084 48 15 C 1S 0.32673 -0.16104 0.09133 0.21100 -0.12933 49 1PX 0.02823 0.01885 -0.08917 0.07186 0.02760 50 1PY 0.09856 -0.03721 -0.08837 0.00604 0.07263 51 1PZ 0.07884 -0.04095 0.09782 0.02953 -0.09146 52 16 H 1S 0.11894 -0.03345 -0.13873 -0.10655 0.13184 53 17 H 1S 0.12509 -0.05799 -0.00740 -0.14135 0.10330 54 18 H 1S 0.10122 -0.06606 0.14402 -0.06828 -0.04751 55 19 H 1S 0.11693 -0.05666 0.13139 0.07035 -0.13103 56 20 H 1S 0.04152 0.13347 0.12277 0.04942 0.16032 57 21 H 1S 0.04772 0.15018 0.10400 -0.07275 0.04487 58 22 H 1S 0.04679 0.13346 0.01088 -0.14942 -0.12220 59 23 H 1S 0.08459 0.11437 -0.11187 -0.08623 -0.13600 60 24 H 1S 0.09468 -0.05958 0.15738 0.05169 -0.14600 61 25 H 1S 0.11211 -0.07414 0.14386 -0.06424 -0.04405 62 26 H 1S 0.10609 -0.06188 0.01037 -0.15342 0.12447 63 27 H 1S 0.12320 -0.06141 -0.09106 -0.08985 0.14309 64 28 H 1S 0.08558 0.10241 -0.13967 -0.09178 -0.13584 65 29 H 1S 0.11713 -0.06687 0.04564 0.06154 -0.04252 66 30 H 1S 0.06589 0.07938 0.01387 0.17901 0.07862 6 7 8 9 10 O O O O O Eigenvalues -- -0.90313 -0.80285 -0.77414 -0.75565 -0.73099 1 1 C 1S -0.25595 -0.05388 0.29101 0.15381 0.04563 2 1PX 0.03305 0.21461 0.03374 -0.12538 0.03994 3 1PY -0.06312 -0.10062 -0.10635 0.06608 -0.04542 4 1PZ -0.00013 0.04052 -0.03609 -0.02033 -0.03190 5 2 C 1S -0.22756 -0.16262 -0.19196 0.09594 -0.03419 6 1PX -0.12460 0.09094 0.15299 0.05508 -0.04192 7 1PY 0.03594 0.19598 -0.19380 -0.14243 -0.01385 8 1PZ -0.02890 0.07453 -0.01515 -0.02422 -0.07112 9 3 C 1S -0.14011 0.29749 -0.06811 -0.21203 -0.08212 10 1PX 0.06774 -0.07091 0.23301 0.03348 0.06979 11 1PY 0.05491 0.08787 0.08123 -0.07518 0.02773 12 1PZ 0.02187 0.00287 0.01483 -0.02592 -0.05045 13 4 C 1S 0.15510 -0.15869 0.33379 0.07356 0.13462 14 1PX 0.09694 -0.17216 0.00088 0.11765 0.04541 15 1PY -0.03503 0.06075 0.14726 -0.04631 0.06102 16 1PZ 0.03876 -0.05249 -0.07408 0.02636 -0.05402 17 5 C 1S 0.26059 -0.22075 -0.30734 0.10295 -0.10489 18 1PX 0.04031 -0.05734 -0.07698 0.02558 -0.00954 19 1PY 0.03693 -0.15406 0.15002 0.11083 0.04437 20 1PZ 0.00728 -0.05119 -0.09990 0.03400 -0.06621 21 6 C 1S 0.00383 0.29549 -0.01945 -0.19835 0.04621 22 1PX 0.11350 -0.00741 -0.18640 -0.06544 -0.02764 23 1PY 0.04248 -0.11521 -0.07590 0.08259 -0.04270 24 1PZ 0.05970 -0.04762 -0.14671 0.01010 -0.06585 25 7 H 1S 0.06757 -0.07419 0.19700 0.03981 0.10437 26 8 H 1S 0.14003 -0.13318 -0.18855 0.06203 -0.05595 27 9 H 1S 0.00777 0.17216 -0.03068 -0.13182 0.01999 28 10 C 1S 0.25264 -0.16289 -0.13912 -0.15082 0.15319 29 1PX -0.18684 -0.09513 -0.17126 0.10815 -0.02843 30 1PY -0.05473 0.13858 -0.11115 0.16991 0.13449 31 1PZ -0.04557 -0.01940 -0.05820 0.01928 -0.08236 32 11 C 1S 0.14810 0.20405 0.03274 0.30483 0.17741 33 1PX 0.04310 0.01308 -0.12533 -0.01358 0.09092 34 1PY -0.09170 0.08112 0.02334 0.16816 -0.07169 35 1PZ -0.09004 -0.05920 0.01431 -0.04298 -0.20731 36 12 C 1S -0.28015 -0.14674 0.12146 -0.06122 -0.35434 37 1PX 0.07129 0.06509 -0.02222 0.07517 -0.04854 38 1PY 0.02807 0.04086 0.05843 0.09494 -0.20311 39 1PZ -0.11797 -0.10284 -0.03474 -0.13090 -0.06275 40 13 C 1S -0.33528 -0.11190 -0.12013 -0.11456 0.36122 41 1PX 0.03214 0.03445 0.01477 0.05520 -0.15865 42 1PY -0.08620 -0.14034 0.06165 -0.15287 -0.11528 43 1PZ -0.05884 -0.03063 -0.05790 0.00270 0.09349 44 14 C 1S 0.03229 0.23930 -0.04175 0.30787 -0.14892 45 1PX 0.06677 -0.01936 0.02852 0.00586 -0.14904 46 1PY -0.02701 -0.07681 -0.01155 -0.14064 0.11487 47 1PZ -0.12899 0.00871 -0.10511 0.13419 0.13265 48 15 C 1S 0.34061 -0.01606 0.17973 -0.27392 -0.16063 49 1PX 0.02853 -0.11444 -0.04737 -0.03228 0.02408 50 1PY 0.08436 -0.08816 -0.01739 -0.13008 0.12860 51 1PZ -0.03061 0.06517 -0.04617 0.13516 -0.08853 52 16 H 1S 0.03711 0.15140 -0.01619 0.21320 0.08185 53 17 H 1S -0.14329 -0.06703 0.03704 -0.03461 -0.24714 54 18 H 1S -0.18608 -0.06843 -0.08992 -0.05083 0.22832 55 19 H 1S -0.00016 0.10319 -0.03960 0.19992 -0.10230 56 20 H 1S 0.00772 0.15746 0.00692 -0.11995 0.04782 57 21 H 1S 0.11197 -0.10854 -0.18488 0.05460 -0.08571 58 22 H 1S 0.08531 -0.09563 0.19712 0.04473 0.08386 59 23 H 1S -0.06099 0.15529 -0.06063 -0.12419 -0.08422 60 24 H 1S 0.00269 0.15181 -0.02712 0.21346 -0.07195 61 25 H 1S -0.15226 -0.05274 -0.05394 -0.07189 0.24226 62 26 H 1S -0.15090 -0.08304 0.08692 -0.02752 -0.22126 63 27 H 1S 0.08480 0.11096 0.06184 0.16123 0.13008 64 28 H 1S -0.05432 0.19076 -0.04012 -0.11383 -0.01336 65 29 H 1S 0.15282 0.02066 0.12285 -0.15750 -0.05811 66 30 H 1S -0.09258 -0.03269 0.18571 0.07117 0.03504 11 12 13 14 15 O O O O O Eigenvalues -- -0.68553 -0.63195 -0.59752 -0.55788 -0.55732 1 1 C 1S 0.13559 -0.20124 0.00023 0.10451 -0.06732 2 1PX -0.04143 0.07483 -0.16312 0.06855 -0.02381 3 1PY 0.11963 0.33918 -0.14285 -0.04924 0.10452 4 1PZ 0.03934 0.02665 -0.14479 -0.07426 0.01382 5 2 C 1S 0.01971 0.23186 0.05748 -0.07828 -0.03827 6 1PX 0.28693 0.11125 -0.17576 0.10167 0.04799 7 1PY -0.05499 0.10875 -0.00608 0.04850 -0.08310 8 1PZ 0.09049 -0.02469 -0.15246 -0.04260 -0.04568 9 3 C 1S 0.11061 -0.11152 0.01046 -0.00199 0.03870 10 1PX -0.02492 0.02404 -0.13030 -0.08307 0.12167 11 1PY -0.08478 -0.26209 0.20428 0.04268 0.03866 12 1PZ 0.05701 -0.22540 -0.11490 -0.12384 0.00022 13 4 C 1S -0.17499 0.06753 -0.02248 -0.04833 -0.00781 14 1PX -0.11415 0.06184 0.13749 0.07311 -0.13967 15 1PY -0.13523 -0.11438 0.15909 -0.12787 -0.03644 16 1PZ 0.10080 -0.24861 -0.04799 -0.11330 -0.03845 17 5 C 1S 0.14841 -0.08922 0.02366 0.06514 0.00176 18 1PX -0.04854 -0.02250 0.27052 0.09406 -0.09627 19 1PY -0.00642 -0.04378 -0.02849 0.05193 -0.09001 20 1PZ 0.13095 -0.29090 0.04621 -0.09646 -0.03618 21 6 C 1S -0.16656 0.10125 -0.01101 -0.06463 0.02612 22 1PX -0.11680 0.15388 0.17576 -0.07057 0.06051 23 1PY 0.13709 0.13960 -0.15136 0.15242 0.07516 24 1PZ 0.08425 -0.08830 -0.03689 -0.13701 0.06196 25 7 H 1S -0.17220 0.18929 0.06265 0.06125 -0.01567 26 8 H 1S 0.04231 -0.06659 0.19595 0.09444 -0.06740 27 9 H 1S -0.13111 -0.04755 0.08395 -0.17764 -0.00329 28 10 C 1S -0.24153 -0.05381 -0.03499 -0.04157 0.06386 29 1PX -0.15943 0.07872 0.25584 -0.08035 -0.03668 30 1PY -0.03706 0.02980 -0.05199 0.11025 -0.23776 31 1PZ -0.09719 -0.00451 -0.05987 -0.07778 -0.18430 32 11 C 1S 0.10505 -0.00191 -0.02332 -0.00167 0.00071 33 1PX -0.15405 -0.05376 0.01749 0.29598 -0.11475 34 1PY 0.06788 0.02770 0.23456 0.05842 0.11564 35 1PZ -0.12868 -0.00413 -0.07634 0.03340 -0.28316 36 12 C 1S -0.08920 0.03474 -0.00249 -0.02510 -0.02864 37 1PX -0.10696 -0.06847 -0.15436 0.33816 -0.17105 38 1PY -0.02793 0.03970 0.17300 -0.00768 0.18856 39 1PZ -0.09576 -0.03755 0.03622 0.26573 0.16601 40 13 C 1S 0.08176 -0.02525 -0.00378 0.02060 -0.03187 41 1PX -0.13804 -0.05579 -0.22572 0.17885 -0.03398 42 1PY -0.01487 0.00235 -0.00846 -0.03152 0.05774 43 1PZ -0.06716 -0.07663 0.00319 0.27055 0.37592 44 14 C 1S -0.11912 0.01009 -0.02100 -0.03692 0.00574 45 1PX -0.13285 -0.08122 -0.12228 -0.03203 0.21433 46 1PY 0.03733 -0.04025 -0.16232 0.03214 -0.18446 47 1PZ -0.14912 -0.09947 -0.13087 0.03199 0.24346 48 15 C 1S 0.20040 0.07097 0.10875 0.10565 0.05867 49 1PX -0.20871 -0.13209 -0.09685 -0.14241 0.23783 50 1PY -0.05777 -0.08000 -0.19281 -0.04707 0.06607 51 1PZ -0.14051 -0.03049 -0.11776 -0.16363 -0.19728 52 16 H 1S 0.04451 -0.01141 0.14868 0.14916 0.04643 53 17 H 1S -0.13046 -0.03078 -0.01626 0.26908 0.02304 54 18 H 1S 0.00031 -0.06052 0.00850 0.19673 0.25133 55 19 H 1S -0.17500 -0.07581 -0.10674 -0.02470 0.23172 56 20 H 1S -0.17057 0.13906 0.09369 0.00880 -0.00595 57 21 H 1S 0.15414 -0.21539 -0.01725 -0.05637 0.00281 58 22 H 1S -0.14152 -0.09479 0.09069 -0.11646 -0.07319 59 23 H 1S 0.07422 -0.22755 -0.00979 -0.04296 -0.00612 60 24 H 1S -0.03688 0.05132 0.12077 -0.02397 0.04201 61 25 H 1S 0.13680 0.04110 0.14352 -0.16710 -0.08652 62 26 H 1S -0.00366 0.06746 0.15683 -0.19339 0.16913 63 27 H 1S 0.17867 0.02940 0.02577 -0.15608 0.19631 64 28 H 1S -0.00452 -0.10692 0.18947 0.10357 0.01567 65 29 H 1S 0.25409 0.11707 0.17374 0.19701 0.00460 66 30 H 1S 0.00612 -0.30492 0.15652 0.07946 -0.08170 16 17 18 19 20 O O O O O Eigenvalues -- -0.54974 -0.53358 -0.52683 -0.51322 -0.49954 1 1 C 1S 0.05654 -0.08848 -0.03082 -0.00715 -0.00561 2 1PX -0.11742 -0.12269 -0.00272 0.14003 0.17740 3 1PY -0.00887 0.16818 0.04207 -0.13838 -0.24199 4 1PZ -0.11875 0.12126 -0.05084 -0.00770 0.02680 5 2 C 1S -0.06077 0.10555 0.04308 -0.12538 0.06816 6 1PX 0.11192 0.00229 -0.02641 -0.16630 -0.03903 7 1PY -0.06728 -0.12719 -0.01662 0.03673 0.36347 8 1PZ -0.02604 0.08174 0.10578 -0.03414 0.07439 9 3 C 1S 0.10981 -0.07247 0.00424 -0.01368 -0.00456 10 1PX -0.05176 0.02391 -0.14960 0.03834 -0.19505 11 1PY 0.16661 -0.02404 -0.13203 0.06635 -0.26556 12 1PZ -0.14831 0.05556 0.43432 0.02150 -0.15329 13 4 C 1S -0.09573 0.04565 -0.00210 0.01668 0.02482 14 1PX 0.00230 0.03102 0.13576 -0.05948 0.18536 15 1PY -0.04519 0.20052 -0.06694 -0.26385 -0.11473 16 1PZ -0.21744 0.04053 0.30766 0.00766 0.00473 17 5 C 1S 0.06765 -0.07688 -0.03800 0.06402 -0.00350 18 1PX 0.29415 -0.03151 0.13515 -0.26159 0.01008 19 1PY -0.07477 -0.10321 0.23141 0.08152 0.23668 20 1PZ -0.13155 0.08191 -0.18945 -0.14231 0.10075 21 6 C 1S -0.06839 0.05891 0.02538 0.01428 -0.03016 22 1PX 0.16070 0.10057 0.15489 -0.12616 -0.21945 23 1PY 0.12189 -0.15793 0.01445 0.22664 -0.19773 24 1PZ -0.13590 0.20179 -0.37813 -0.07365 -0.03687 25 7 H 1S 0.09422 0.01278 -0.16913 -0.02660 0.04964 26 8 H 1S 0.23845 -0.05794 0.07056 -0.16667 0.00722 27 9 H 1S -0.14155 0.20907 -0.12659 -0.17242 0.07392 28 10 C 1S -0.12095 -0.16872 -0.03070 0.05145 -0.04182 29 1PX -0.10967 0.10139 0.01538 0.11289 0.08063 30 1PY -0.14522 -0.13909 -0.05246 -0.13359 0.08699 31 1PZ 0.04361 0.11522 0.02641 0.08631 0.00828 32 11 C 1S 0.01812 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-0.01851 -0.08827 40 13 C 1S -0.09611 0.06482 0.28877 -0.43216 -0.03543 41 1PX 0.11302 0.09291 -0.16345 0.28354 -0.00570 42 1PY 0.05386 0.03312 0.00030 0.02630 0.13140 43 1PZ 0.04838 0.08469 0.09177 -0.09212 -0.01217 44 14 C 1S 0.00120 -0.16788 -0.12050 -0.06928 0.48210 45 1PX 0.01314 -0.21659 0.12691 -0.07695 0.00394 46 1PY 0.05832 -0.09375 0.12118 0.10072 -0.23252 47 1PZ 0.00590 -0.03366 -0.04180 -0.01023 0.08673 48 15 C 1S -0.03328 0.32402 -0.09734 0.01517 -0.15946 49 1PX -0.09934 0.11956 -0.15794 -0.09743 0.16295 50 1PY -0.10293 0.21631 -0.12764 -0.07248 0.08667 51 1PZ -0.04840 0.03796 -0.03155 -0.05115 0.00512 52 16 H 1S 0.15585 0.05061 -0.24275 -0.23335 -0.07120 53 17 H 1S 0.25275 0.18969 0.32825 0.20347 0.21136 54 18 H 1S 0.01720 -0.12171 -0.26295 0.33353 0.03773 55 19 H 1S -0.01399 0.28260 0.02170 0.10278 -0.37780 56 20 H 1S 0.01592 0.18183 0.04423 0.00062 0.02609 57 21 H 1S 0.06364 0.02674 0.06230 -0.00628 -0.00822 58 22 H 1S -0.12248 -0.07454 0.06447 0.10680 0.01837 59 23 H 1S 0.23236 0.01022 -0.13128 -0.19250 -0.03804 60 24 H 1S 0.04525 -0.05856 0.23004 0.06605 -0.45917 61 25 H 1S 0.16544 0.05671 -0.28935 0.45729 0.02926 62 26 H 1S 0.04333 0.13673 0.27481 0.04059 0.20106 63 27 H 1S 0.50277 -0.06327 -0.08921 -0.12210 -0.04375 64 28 H 1S 0.16947 0.05271 0.08350 -0.01376 0.06252 65 29 H 1S -0.10565 -0.12285 -0.05545 -0.12086 0.24742 66 30 H 1S 0.06340 -0.09767 0.10469 0.00612 -0.07028 61 62 63 64 65 V V V V V Eigenvalues -- 0.24120 0.24174 0.24481 0.24603 0.25070 1 1 C 1S 0.07827 -0.10966 0.06951 0.12951 0.08642 2 1PX -0.02640 0.17652 0.02137 -0.07481 0.00710 3 1PY -0.25015 0.11423 -0.32451 -0.24158 -0.08167 4 1PZ -0.06039 0.06101 -0.06771 -0.09998 -0.02173 5 2 C 1S 0.10134 0.03887 0.13073 0.05500 0.09751 6 1PX 0.06954 -0.03963 0.14073 0.05256 -0.08222 7 1PY -0.02398 -0.02997 -0.04555 0.00028 0.05896 8 1PZ 0.02034 0.00271 0.01651 0.03727 -0.02168 9 3 C 1S 0.03462 -0.19694 -0.09861 0.10938 -0.04253 10 1PX 0.04587 0.09590 -0.06069 0.03484 0.04621 11 1PY 0.08370 -0.10329 0.03156 0.14494 0.01373 12 1PZ 0.01483 -0.12772 0.03812 -0.03705 0.02287 13 4 C 1S -0.27687 -0.19521 0.35962 -0.23199 -0.03317 14 1PX -0.11715 -0.12568 0.10517 -0.03995 -0.00774 15 1PY -0.08489 -0.01656 0.08324 -0.16483 -0.02537 16 1PZ -0.01578 0.21105 -0.08708 0.14984 -0.00095 17 5 C 1S 0.38204 -0.02458 -0.12211 -0.38643 -0.03054 18 1PX 0.09832 0.07662 -0.02805 -0.07359 -0.01865 19 1PY 0.01929 -0.02516 -0.10252 0.08132 0.00958 20 1PZ 0.18910 -0.20558 -0.00094 -0.21779 -0.01281 21 6 C 1S -0.17768 -0.32739 -0.28766 0.06038 -0.04278 22 1PX -0.06687 -0.12578 -0.07835 0.05160 0.02845 23 1PY 0.10350 0.06816 0.23850 0.06826 0.02937 24 1PZ -0.03905 0.12863 0.04025 0.10419 0.02262 25 7 H 1S 0.20691 0.31407 -0.33510 0.27509 0.02095 26 8 H 1S -0.32189 -0.05826 0.09594 0.28406 0.03057 27 9 H 1S 0.21231 0.19110 0.31425 -0.04561 0.03105 28 10 C 1S 0.02884 -0.01555 0.08133 0.01649 -0.01997 29 1PX -0.02834 -0.03323 -0.03286 0.00990 -0.18507 30 1PY 0.02820 -0.03947 -0.04244 0.03123 -0.04551 31 1PZ -0.00528 -0.00325 0.01839 0.00012 -0.08066 32 11 C 1S -0.12305 0.12238 0.03831 -0.09778 -0.02265 33 1PX 0.00548 0.01192 -0.00031 -0.00979 0.02546 34 1PY -0.03202 0.06691 0.05982 -0.04785 0.03268 35 1PZ 0.05202 -0.06359 -0.02372 0.03699 0.02638 36 12 C 1S -0.02739 0.11680 0.02883 -0.02414 -0.00385 37 1PX 0.00279 0.02122 0.00264 0.00345 -0.02443 38 1PY -0.00051 0.03213 -0.00050 0.00057 -0.00810 39 1PZ -0.04232 0.08924 0.01976 -0.03159 -0.00821 40 13 C 1S 0.04653 -0.05474 -0.00918 0.02555 -0.01889 41 1PX -0.01985 -0.00934 -0.01288 -0.00957 0.04797 42 1PY 0.00730 -0.02419 -0.01401 0.01134 -0.02342 43 1PZ 0.01780 -0.04047 -0.01340 0.00805 0.01853 44 14 C 1S -0.00579 0.04840 -0.00120 0.01831 -0.21542 45 1PX 0.02239 0.03537 0.04778 0.02066 -0.16816 46 1PY 0.00638 -0.00041 0.03189 -0.00876 0.06681 47 1PZ 0.01189 0.01827 0.00980 0.02276 -0.15913 48 15 C 1S 0.03584 -0.03183 -0.00706 0.05921 -0.34562 49 1PX -0.03838 -0.00858 -0.08258 -0.03734 0.29740 50 1PY -0.02642 -0.00303 -0.06439 -0.00816 -0.03602 51 1PZ -0.03108 -0.00601 -0.04683 -0.04254 0.31580 52 16 H 1S 0.10379 -0.13956 -0.06941 0.11224 -0.01694 53 17 H 1S 0.03970 -0.15028 -0.02991 0.03271 0.01853 54 18 H 1S -0.04251 0.06842 0.01626 -0.02126 -0.00549 55 19 H 1S -0.01193 -0.06965 -0.03043 -0.03211 0.31862 56 20 H 1S 0.12302 0.34037 0.25477 0.00180 0.02828 57 21 H 1S -0.36823 0.18170 0.06141 0.38673 0.02112 58 22 H 1S 0.26818 0.06430 -0.25811 0.17662 0.03474 59 23 H 1S -0.03151 0.26026 0.01871 -0.06402 0.01417 60 24 H 1S 0.02042 -0.01589 0.04371 -0.00558 0.09095 61 25 H 1S -0.03767 0.01640 -0.00765 -0.01806 0.03465 62 26 H 1S 0.01630 -0.06968 -0.01487 0.01392 -0.00775 63 27 H 1S 0.10885 -0.10048 -0.03236 0.07368 0.02779 64 28 H 1S -0.07424 0.15319 0.06248 -0.17710 0.03763 65 29 H 1S -0.07542 0.01801 -0.07792 -0.09308 0.59376 66 30 H 1S -0.27549 0.24221 -0.30217 -0.31797 -0.13353 66 V Eigenvalues -- 0.25273 1 1 C 1S -0.29943 2 1PX 0.26788 3 1PY 0.02336 4 1PZ 0.08567 5 2 C 1S 0.13411 6 1PX -0.02119 7 1PY -0.32490 8 1PZ -0.07783 9 3 C 1S 0.35678 10 1PX -0.12617 11 1PY 0.11571 12 1PZ 0.01189 13 4 C 1S 0.03172 14 1PX 0.09873 15 1PY 0.00412 16 1PZ 0.01095 17 5 C 1S -0.03050 18 1PX -0.02678 19 1PY -0.06146 20 1PZ -0.03712 21 6 C 1S -0.18521 22 1PX -0.06581 23 1PY 0.06777 24 1PZ 0.02045 25 7 H 1S -0.03549 26 8 H 1S 0.03387 27 9 H 1S 0.13762 28 10 C 1S -0.07208 29 1PX -0.06076 30 1PY 0.14825 31 1PZ -0.03167 32 11 C 1S -0.18131 33 1PX -0.01100 34 1PY -0.05793 35 1PZ 0.07095 36 12 C 1S -0.05703 37 1PX -0.00479 38 1PY -0.01186 39 1PZ -0.06809 40 13 C 1S 0.01665 41 1PX 0.01077 42 1PY 0.02422 43 1PZ 0.01969 44 14 C 1S -0.00075 45 1PX -0.04352 46 1PY -0.02346 47 1PZ 0.00022 48 15 C 1S 0.02467 49 1PX 0.09649 50 1PY 0.04708 51 1PZ 0.04062 52 16 H 1S 0.17746 53 17 H 1S 0.08530 54 18 H 1S -0.02466 55 19 H 1S 0.02323 56 20 H 1S 0.14859 57 21 H 1S 0.03852 58 22 H 1S -0.04328 59 23 H 1S -0.26582 60 24 H 1S -0.03312 61 25 H 1S 0.00296 62 26 H 1S 0.03103 63 27 H 1S 0.13083 64 28 H 1S -0.30758 65 29 H 1S 0.06046 66 30 H 1S 0.32994 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11438 2 1PX -0.01870 0.98891 3 1PY -0.05744 0.03092 1.04062 4 1PZ -0.02034 -0.00441 0.02255 1.04120 5 2 C 1S 0.32792 -0.24937 0.44719 0.02188 1.09107 6 1PX 0.26632 0.00344 0.37757 -0.17898 -0.00498 7 1PY -0.42563 0.36398 -0.36966 -0.19263 0.01346 8 1PZ -0.01356 -0.20446 -0.19291 0.81788 0.00680 9 3 C 1S -0.00398 0.00063 -0.01516 -0.00771 0.23858 10 1PX -0.00030 0.00156 0.01514 0.01663 -0.18809 11 1PY 0.01388 -0.02158 0.02755 0.01903 -0.42276 12 1PZ 0.00156 0.01681 0.02626 -0.05484 -0.17022 13 4 C 1S -0.02176 -0.01366 -0.01525 0.00821 -0.00415 14 1PX 0.01076 -0.00725 0.02203 -0.02279 0.00958 15 1PY 0.01456 0.01758 -0.00326 0.00772 0.00851 16 1PZ -0.00575 -0.00992 -0.00170 -0.00376 0.00909 17 5 C 1S 0.00073 -0.00435 -0.00762 -0.00088 -0.02240 18 1PX 0.00972 0.01738 -0.00821 -0.00151 0.01196 19 1PY -0.00244 0.01190 0.01110 0.01301 0.00052 20 1PZ -0.00405 0.00938 0.00439 -0.00603 0.01619 21 6 C 1S 0.23349 0.41385 -0.01126 0.12667 -0.00383 22 1PX -0.47000 -0.63971 0.05049 -0.23237 0.01584 23 1PY 0.06392 0.09358 0.08499 0.00939 -0.01030 24 1PZ -0.11948 -0.20512 -0.00117 0.08953 0.00421 25 7 H 1S 0.00063 0.00268 0.00550 -0.00822 -0.00237 26 8 H 1S 0.03623 0.05170 -0.00355 0.02251 0.00765 27 9 H 1S -0.00544 -0.01045 -0.01259 0.02701 0.03068 28 10 C 1S -0.02066 0.01538 -0.00511 0.00208 0.28987 29 1PX -0.01935 0.00714 -0.01006 -0.00372 0.43771 30 1PY 0.00277 0.01070 -0.01329 0.02395 0.00267 31 1PZ -0.00108 0.00255 -0.03030 0.00231 0.18636 32 11 C 1S 0.02146 -0.02346 0.01318 0.02412 -0.01406 33 1PX 0.02626 -0.02694 0.01321 0.03941 -0.02799 34 1PY -0.03151 0.03951 -0.01382 -0.05495 0.01192 35 1PZ -0.00126 0.01202 0.00799 -0.03153 -0.00396 36 12 C 1S -0.00050 -0.00173 0.00082 0.00536 -0.00150 37 1PX -0.00077 0.00374 0.00515 -0.01100 -0.00205 38 1PY 0.00084 0.00011 0.00067 -0.00073 -0.00284 39 1PZ 0.00222 -0.00185 -0.00342 0.00305 -0.00374 40 13 C 1S -0.00116 -0.00672 -0.00876 0.02317 -0.00122 41 1PX -0.00051 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0.00341 61 25 H 1S -0.00100 0.00033 0.00007 0.00071 0.00007 62 26 H 1S 0.00282 -0.00629 -0.00311 0.01494 0.00166 63 27 H 1S -0.00627 0.00110 -0.01007 0.00694 0.03921 64 28 H 1S 0.02884 -0.04229 0.01717 0.06956 -0.00100 65 29 H 1S 0.00301 -0.00205 -0.00193 -0.00367 0.04629 66 30 H 1S 0.56734 -0.33645 -0.67223 -0.27196 -0.01340 6 7 8 9 10 6 1PX 0.95179 7 1PY -0.00412 0.95965 8 1PZ -0.02244 -0.00650 0.98416 9 3 C 1S 0.18033 0.35763 0.13418 1.08466 10 1PX -0.02832 -0.25323 -0.10766 -0.01777 1.00502 11 1PY -0.27495 -0.49001 -0.22965 0.03997 -0.02575 12 1PZ -0.12421 -0.24304 0.04825 0.01214 -0.01648 13 4 C 1S -0.00027 0.00057 -0.00213 0.20141 0.43698 14 1PX -0.00029 0.01354 0.00629 -0.44392 -0.74416 15 1PY -0.01101 0.01038 0.00988 -0.00382 0.01759 16 1PZ 0.00215 0.01047 -0.00281 -0.00561 -0.00655 17 5 C 1S -0.01097 0.00248 -0.01699 -0.00349 -0.00271 18 1PX 0.00480 -0.00028 0.00655 0.01148 0.01970 19 1PY -0.00377 -0.03138 0.01131 -0.00055 -0.01305 20 1PZ 0.00843 -0.00343 0.01321 -0.00976 0.00439 21 6 C 1S -0.00555 0.00304 0.00183 -0.01793 -0.00553 22 1PX 0.00227 -0.02856 0.01903 0.01420 -0.00931 23 1PY -0.00023 0.00584 0.02439 -0.01295 -0.01183 24 1PZ 0.02135 0.00684 -0.05660 -0.00074 -0.00963 25 7 H 1S -0.00231 -0.00626 0.00548 0.00058 -0.00794 26 8 H 1S 0.00565 0.00110 0.00600 0.03580 0.06196 27 9 H 1S 0.03903 -0.01672 -0.07526 0.00582 0.00267 28 10 C 1S -0.46087 0.02190 -0.16962 -0.01899 0.01700 29 1PX -0.53954 0.03326 -0.25254 -0.01998 0.01637 30 1PY 0.00096 0.10086 -0.00351 -0.00437 -0.01113 31 1PZ -0.32905 -0.02195 0.21916 -0.01275 0.00434 32 11 C 1S 0.01772 -0.00723 0.00837 -0.02235 0.01070 33 1PX 0.03304 0.00187 0.01617 -0.02026 0.00417 34 1PY -0.02716 0.00304 -0.00985 -0.01258 0.00421 35 1PZ 0.00441 0.00417 -0.00670 0.00061 -0.00325 36 12 C 1S 0.00478 0.00080 -0.01516 -0.00624 0.00439 37 1PX 0.00350 0.00042 -0.00986 -0.00931 0.00371 38 1PY 0.00372 0.00071 -0.00110 -0.00404 0.00271 39 1PZ -0.00258 -0.00267 0.02360 -0.01090 0.00654 40 13 C 1S 0.00159 0.00076 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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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 0.872207 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.874469 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.856723 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.863360 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.861644 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853947 Mulliken charges: 1 1 C -0.185108 2 C 0.013339 3 C -0.269707 4 C -0.245437 5 C -0.248599 6 C -0.252198 7 H 0.133832 8 H 0.122267 9 H 0.132538 10 C -0.018999 11 C -0.252634 12 C -0.247596 13 C -0.253601 14 C -0.221824 15 C -0.220146 16 H 0.133858 17 H 0.129581 18 H 0.127612 19 H 0.144212 20 H 0.139433 21 H 0.131926 22 H 0.121613 23 H 0.140512 24 H 0.127476 25 H 0.127793 26 H 0.125531 27 H 0.143277 28 H 0.136640 29 H 0.138356 30 H 0.146053 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039055 2 C 0.013339 3 C 0.007445 4 C 0.010008 5 C 0.005594 6 C 0.019773 10 C -0.018999 11 C 0.024501 12 C 0.007516 13 C 0.001804 14 C 0.049865 15 C -0.081789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3902 Y= 0.9066 Z= 1.1113 Tot= 1.4863 N-N= 4.120187727210D+02 E-N=-7.402238569004D+02 KE=-4.347139683624D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097085 -1.161440 2 O -1.066407 -1.131203 3 O -0.970018 -1.030971 4 O -0.959138 -1.018321 5 O -0.932873 -0.997558 6 O -0.903129 -0.959567 7 O -0.802851 -0.853710 8 O -0.774137 -0.824421 9 O -0.755650 -0.811163 10 O -0.730992 -0.790026 11 O -0.685528 -0.737823 12 O -0.631953 -0.683328 13 O -0.597518 -0.631430 14 O -0.557879 -0.606494 15 O -0.557320 -0.584858 16 O -0.549736 -0.596642 17 O -0.533583 -0.578437 18 O -0.526834 -0.576692 19 O -0.513217 -0.550197 20 O -0.499538 -0.512292 21 O -0.480074 -0.521180 22 O -0.475929 -0.518912 23 O -0.469013 -0.485835 24 O -0.454578 -0.486911 25 O -0.448232 -0.500876 26 O -0.435124 -0.480229 27 O -0.428062 -0.469197 28 O -0.417848 -0.484307 29 O -0.410990 -0.472531 30 O -0.407072 -0.448454 31 O -0.397795 -0.443903 32 O -0.354772 -0.425776 33 O -0.280345 -0.361018 34 V 0.006190 -0.330196 35 V 0.077031 -0.288934 36 V 0.139626 -0.229995 37 V 0.146002 -0.228282 38 V 0.150212 -0.220669 39 V 0.153840 -0.213867 40 V 0.155797 -0.221145 41 V 0.168432 -0.223918 42 V 0.172840 -0.227610 43 V 0.178313 -0.225719 44 V 0.183124 -0.238320 45 V 0.189252 -0.210206 46 V 0.195993 -0.244059 47 V 0.204482 -0.260916 48 V 0.209366 -0.263469 49 V 0.212301 -0.259084 50 V 0.213767 -0.260072 51 V 0.217098 -0.255202 52 V 0.222772 -0.251004 53 V 0.225539 -0.254315 54 V 0.225977 -0.250267 55 V 0.230399 -0.234318 56 V 0.232360 -0.265895 57 V 0.235333 -0.242134 58 V 0.236460 -0.263661 59 V 0.237007 -0.263932 60 V 0.239580 -0.274185 61 V 0.241205 -0.269935 62 V 0.241744 -0.261997 63 V 0.244808 -0.254714 64 V 0.246025 -0.258869 65 V 0.250703 -0.251668 66 V 0.252733 -0.243841 Total kinetic energy from orbitals=-4.347139683624D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C12H18|TW2115|16-Nov-2017 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.2741014545,-1.0254678652,-0.6056 463627|C,0.5366717453,0.0839001594,-0.3860553805|C,1.110745126,1.29797 09129,0.3005481589|C,2.6458984998,1.2900210901,0.3385921901|C,3.173932 9066,-0.083438594,0.7704334073|C,2.7115516946,-1.1694956288,-0.2125838 612|H,3.0435053325,1.5432241336,-0.6634405346|H,4.2767812458,-0.069677 7308,0.8321888319|H,2.8828727559,-2.1717208641,0.2289780238|C,-0.84567 64158,0.1354323287,-0.8477833225|C,-1.7239432101,1.3403844718,-0.66854 96174|C,-2.386192709,1.0078008603,0.7229707824|C,-2.8608067156,-0.4576 799882,0.9524375935|C,-1.9744091458,-1.6031979365,0.3196797277|C,-1.66 91779956,-0.9608585261,-0.9865733759|H,-1.1835440054,2.2985849133,-0.6 241104006|H,-1.6515297023,1.2610777269,1.5099481063|H,-2.9260221181,-0 .6389597928,2.0387848266|H,-1.0865666826,-1.7988828049,0.9447360922|H, 3.3342081881,-1.1338830107,-1.1323863177|H,2.8084070652,-0.3213496562, 1.7877171449|H,3.0108416839,2.0751294484,1.024959539|H,0.7085942384,1. 3368666844,1.33434|H,-2.542341881,-2.5421569528,0.2505539763|H,-3.8840 706731,-0.5631874861,0.5489185368|H,-3.2482905705,1.6821791377,0.86234 89107|H,-2.4936454701,1.4429563731,-1.4521063184|H,0.7599457006,2.2229 416367,-0.2005178247|H,-2.4524530503,-0.9915258689,-1.7366858348|H,0.8 49358708,-1.8918431712,-1.1126746976||Version=EM64W-G09RevD.01|State=1 -A|HF=0.0659259|RMSD=7.500e-009|RMSF=4.905e-006|Dipole=-0.1674188,0.28 30231,0.4835516|PG=C01 [X(C12H18)]||@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 15:22:29 2017. 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and prod\reactant.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2741014545,-1.0254678652,-0.6056463627 C,0,0.5366717453,0.0839001594,-0.3860553805 C,0,1.110745126,1.2979709129,0.3005481589 C,0,2.6458984998,1.2900210901,0.3385921901 C,0,3.1739329066,-0.083438594,0.7704334073 C,0,2.7115516946,-1.1694956288,-0.2125838612 H,0,3.0435053325,1.5432241336,-0.6634405346 H,0,4.2767812458,-0.0696777308,0.8321888319 H,0,2.8828727559,-2.1717208641,0.2289780238 C,0,-0.8456764158,0.1354323287,-0.8477833225 C,0,-1.7239432101,1.3403844718,-0.6685496174 C,0,-2.386192709,1.0078008603,0.7229707824 C,0,-2.8608067156,-0.4576799882,0.9524375935 C,0,-1.9744091458,-1.6031979365,0.3196797277 C,0,-1.6691779956,-0.9608585261,-0.9865733759 H,0,-1.1835440054,2.2985849133,-0.6241104006 H,0,-1.6515297023,1.2610777269,1.5099481063 H,0,-2.9260221181,-0.6389597928,2.0387848266 H,0,-1.0865666826,-1.7988828049,0.9447360922 H,0,3.3342081881,-1.1338830107,-1.1323863177 H,0,2.8084070652,-0.3213496562,1.7877171449 H,0,3.0108416839,2.0751294484,1.024959539 H,0,0.7085942384,1.3368666844,1.33434 H,0,-2.542341881,-2.5421569528,0.2505539763 H,0,-3.8840706731,-0.5631874861,0.5489185368 H,0,-3.2482905705,1.6821791377,0.8623489107 H,0,-2.4936454701,1.4429563731,-1.4521063184 H,0,0.7599457006,2.2229416367,-0.2005178247 H,0,-2.4524530503,-0.9915258689,-1.7366858348 H,0,0.849358708,-1.8918431712,-1.1126746976 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3501 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4972 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5083 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4583 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5356 calculate D2E/DX2 analytically ! ! R7 R(3,23) 1.1099 calculate D2E/DX2 analytically ! ! R8 R(3,28) 1.1089 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5335 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.1074 calculate D2E/DX2 analytically ! ! R11 R(4,22) 1.1048 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5361 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.1047 calculate D2E/DX2 analytically ! ! R14 R(5,21) 1.1068 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.1085 calculate D2E/DX2 analytically ! ! R16 R(6,20) 1.1113 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.5018 calculate D2E/DX2 analytically ! ! R18 R(10,15) 1.3781 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.5766 calculate D2E/DX2 analytically ! ! R20 R(11,16) 1.101 calculate D2E/DX2 analytically ! ! R21 R(11,27) 1.1031 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.5574 calculate D2E/DX2 analytically ! ! R23 R(12,17) 1.106 calculate D2E/DX2 analytically ! ! R24 R(12,26) 1.1034 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.5806 calculate D2E/DX2 analytically ! ! R26 R(13,18) 1.1033 calculate D2E/DX2 analytically ! ! R27 R(13,25) 1.105 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.4873 calculate D2E/DX2 analytically ! ! R29 R(14,19) 1.1033 calculate D2E/DX2 analytically ! ! R30 R(14,24) 1.0995 calculate D2E/DX2 analytically ! ! R31 R(15,29) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.1092 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 121.0604 calculate D2E/DX2 analytically ! ! A3 A(6,1,30) 114.8214 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.8408 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.6889 calculate D2E/DX2 analytically ! ! A6 A(3,2,10) 118.4548 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 112.8052 calculate D2E/DX2 analytically ! ! A8 A(2,3,23) 108.3182 calculate D2E/DX2 analytically ! ! A9 A(2,3,28) 110.2009 calculate D2E/DX2 analytically ! ! A10 A(4,3,23) 109.8348 calculate D2E/DX2 analytically ! ! A11 A(4,3,28) 109.3753 calculate D2E/DX2 analytically ! ! A12 A(23,3,28) 106.0815 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.8443 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 109.5931 calculate D2E/DX2 analytically ! ! A15 A(3,4,22) 109.9938 calculate D2E/DX2 analytically ! ! A16 A(5,4,7) 109.6313 calculate D2E/DX2 analytically ! ! A17 A(5,4,22) 110.3503 calculate D2E/DX2 analytically ! ! A18 A(7,4,22) 106.3234 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.4487 calculate D2E/DX2 analytically ! ! A20 A(4,5,8) 110.3863 calculate D2E/DX2 analytically ! ! A21 A(4,5,21) 109.7318 calculate D2E/DX2 analytically ! ! A22 A(6,5,8) 110.1877 calculate D2E/DX2 analytically ! ! A23 A(6,5,21) 109.6812 calculate D2E/DX2 analytically ! ! A24 A(8,5,21) 106.3198 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.8919 calculate D2E/DX2 analytically ! ! A26 A(1,6,9) 109.8734 calculate D2E/DX2 analytically ! ! A27 A(1,6,20) 108.5157 calculate D2E/DX2 analytically ! ! A28 A(5,6,9) 109.7427 calculate D2E/DX2 analytically ! ! A29 A(5,6,20) 109.7765 calculate D2E/DX2 analytically ! ! A30 A(9,6,20) 105.7878 calculate D2E/DX2 analytically ! ! A31 A(2,10,11) 123.0182 calculate D2E/DX2 analytically ! ! A32 A(2,10,15) 124.7633 calculate D2E/DX2 analytically ! ! A33 A(11,10,15) 107.5068 calculate D2E/DX2 analytically ! ! A34 A(10,11,12) 100.471 calculate D2E/DX2 analytically ! ! A35 A(10,11,16) 114.5862 calculate D2E/DX2 analytically ! ! A36 A(10,11,27) 113.4455 calculate D2E/DX2 analytically ! ! A37 A(12,11,16) 110.7416 calculate D2E/DX2 analytically ! ! A38 A(12,11,27) 110.6987 calculate D2E/DX2 analytically ! ! A39 A(16,11,27) 106.8711 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 117.1654 calculate D2E/DX2 analytically ! ! A41 A(11,12,17) 107.5001 calculate D2E/DX2 analytically ! ! A42 A(11,12,26) 108.1054 calculate D2E/DX2 analytically ! ! A43 A(13,12,17) 108.2447 calculate D2E/DX2 analytically ! ! A44 A(13,12,26) 108.5662 calculate D2E/DX2 analytically ! ! A45 A(17,12,26) 106.8073 calculate D2E/DX2 analytically ! ! A46 A(12,13,14) 116.8766 calculate D2E/DX2 analytically ! ! A47 A(12,13,18) 108.5236 calculate D2E/DX2 analytically ! ! A48 A(12,13,25) 108.5567 calculate D2E/DX2 analytically ! ! A49 A(14,13,18) 107.9536 calculate D2E/DX2 analytically ! ! A50 A(14,13,25) 107.6936 calculate D2E/DX2 analytically ! ! A51 A(18,13,25) 106.8064 calculate D2E/DX2 analytically ! ! A52 A(13,14,15) 98.8405 calculate D2E/DX2 analytically ! ! A53 A(13,14,19) 110.6727 calculate D2E/DX2 analytically ! ! A54 A(13,14,24) 110.7567 calculate D2E/DX2 analytically ! ! A55 A(15,14,19) 114.1436 calculate D2E/DX2 analytically ! ! A56 A(15,14,24) 114.8093 calculate D2E/DX2 analytically ! ! A57 A(19,14,24) 107.4463 calculate D2E/DX2 analytically ! ! A58 A(10,15,14) 112.1937 calculate D2E/DX2 analytically ! ! A59 A(10,15,29) 121.5677 calculate D2E/DX2 analytically ! ! A60 A(14,15,29) 116.5416 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.4907 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) 178.0548 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) -179.3376 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,10) -0.7921 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 14.4084 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,9) 137.2642 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,20) -107.5121 calculate D2E/DX2 analytically ! ! D8 D(30,1,6,5) -166.68 calculate D2E/DX2 analytically ! ! D9 D(30,1,6,9) -43.8242 calculate D2E/DX2 analytically ! ! D10 D(30,1,6,20) 71.3996 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 16.53 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,23) -105.2687 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,28) 139.0902 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -162.0329 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,23) 76.1685 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,28) -39.4726 calculate D2E/DX2 analytically ! ! D17 D(1,2,10,11) -178.7182 calculate D2E/DX2 analytically ! ! D18 D(1,2,10,15) 28.6898 calculate D2E/DX2 analytically ! ! D19 D(3,2,10,11) -0.1235 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,15) -152.7156 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -45.8942 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,7) 75.2449 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,22) -168.2052 calculate D2E/DX2 analytically ! ! D24 D(23,3,4,5) 75.0441 calculate D2E/DX2 analytically ! ! D25 D(23,3,4,7) -163.8168 calculate D2E/DX2 analytically ! ! D26 D(23,3,4,22) -47.2669 calculate D2E/DX2 analytically ! ! D27 D(28,3,4,5) -168.9155 calculate D2E/DX2 analytically ! ! D28 D(28,3,4,7) -47.7764 calculate D2E/DX2 analytically ! ! D29 D(28,3,4,22) 68.7735 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 60.031 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,8) -177.8635 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,21) -61.0063 calculate D2E/DX2 analytically ! ! D33 D(7,4,5,6) -61.0856 calculate D2E/DX2 analytically ! ! D34 D(7,4,5,8) 61.0199 calculate D2E/DX2 analytically ! ! D35 D(7,4,5,21) 177.8771 calculate D2E/DX2 analytically ! ! D36 D(22,4,5,6) -177.866 calculate D2E/DX2 analytically ! ! D37 D(22,4,5,8) -55.7605 calculate D2E/DX2 analytically ! ! D38 D(22,4,5,21) 61.0967 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -43.4565 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,9) -166.3851 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,20) 77.7514 calculate D2E/DX2 analytically ! ! D42 D(8,5,6,1) -165.6788 calculate D2E/DX2 analytically ! ! D43 D(8,5,6,9) 71.3926 calculate D2E/DX2 analytically ! ! D44 D(8,5,6,20) -44.4709 calculate D2E/DX2 analytically ! ! D45 D(21,5,6,1) 77.6108 calculate D2E/DX2 analytically ! ! D46 D(21,5,6,9) -45.3178 calculate D2E/DX2 analytically ! ! D47 D(21,5,6,20) -161.1813 calculate D2E/DX2 analytically ! ! D48 D(2,10,11,12) -90.8503 calculate D2E/DX2 analytically ! ! D49 D(2,10,11,16) 27.8756 calculate D2E/DX2 analytically ! ! D50 D(2,10,11,27) 150.9896 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,12) 65.7883 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,16) -175.4857 calculate D2E/DX2 analytically ! ! D53 D(15,10,11,27) -52.3718 calculate D2E/DX2 analytically ! ! D54 D(2,10,15,14) 65.6037 calculate D2E/DX2 analytically ! ! D55 D(2,10,15,29) -149.6024 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,14) -90.5224 calculate D2E/DX2 analytically ! ! D57 D(11,10,15,29) 54.2716 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,13) -42.7781 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,17) 79.2795 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,26) -165.7551 calculate D2E/DX2 analytically ! ! D61 D(16,11,12,13) -164.2729 calculate D2E/DX2 analytically ! ! D62 D(16,11,12,17) -42.2153 calculate D2E/DX2 analytically ! ! D63 D(16,11,12,26) 72.7501 calculate D2E/DX2 analytically ! ! D64 D(27,11,12,13) 77.3785 calculate D2E/DX2 analytically ! ! D65 D(27,11,12,17) -160.5639 calculate D2E/DX2 analytically ! ! D66 D(27,11,12,26) -45.5986 calculate D2E/DX2 analytically ! ! D67 D(11,12,13,14) 35.9513 calculate D2E/DX2 analytically ! ! D68 D(11,12,13,18) 158.2455 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,25) -86.0241 calculate D2E/DX2 analytically ! ! D70 D(17,12,13,14) -85.72 calculate D2E/DX2 analytically ! ! D71 D(17,12,13,18) 36.5742 calculate D2E/DX2 analytically ! ! D72 D(17,12,13,25) 152.3046 calculate D2E/DX2 analytically ! ! D73 D(26,12,13,14) 158.6919 calculate D2E/DX2 analytically ! ! D74 D(26,12,13,18) -79.0139 calculate D2E/DX2 analytically ! ! D75 D(26,12,13,25) 36.7165 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,15) -40.7398 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,19) 79.334 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,24) -161.6082 calculate D2E/DX2 analytically ! ! D79 D(18,13,14,15) -163.3296 calculate D2E/DX2 analytically ! ! D80 D(18,13,14,19) -43.2557 calculate D2E/DX2 analytically ! ! D81 D(18,13,14,24) 75.8021 calculate D2E/DX2 analytically ! ! D82 D(25,13,14,15) 81.6842 calculate D2E/DX2 analytically ! ! D83 D(25,13,14,19) -158.2419 calculate D2E/DX2 analytically ! ! D84 D(25,13,14,24) -39.1841 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,10) 68.199 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,29) -78.4975 calculate D2E/DX2 analytically ! ! D87 D(19,14,15,10) -49.268 calculate D2E/DX2 analytically ! ! D88 D(19,14,15,29) 164.0355 calculate D2E/DX2 analytically ! ! D89 D(24,14,15,10) -173.9596 calculate D2E/DX2 analytically ! ! D90 D(24,14,15,29) 39.3439 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 1.274101 -1.025468 -0.605646 2 6 0 0.536672 0.083900 -0.386055 3 6 0 1.110745 1.297971 0.300548 4 6 0 2.645898 1.290021 0.338592 5 6 0 3.173933 -0.083439 0.770433 6 6 0 2.711552 -1.169496 -0.212584 7 1 0 3.043505 1.543224 -0.663441 8 1 0 4.276781 -0.069678 0.832189 9 1 0 2.882873 -2.171721 0.228978 10 6 0 -0.845676 0.135432 -0.847783 11 6 0 -1.723943 1.340384 -0.668550 12 6 0 -2.386193 1.007801 0.722971 13 6 0 -2.860807 -0.457680 0.952438 14 6 0 -1.974409 -1.603198 0.319680 15 6 0 -1.669178 -0.960859 -0.986573 16 1 0 -1.183544 2.298585 -0.624110 17 1 0 -1.651530 1.261078 1.509948 18 1 0 -2.926022 -0.638960 2.038785 19 1 0 -1.086567 -1.798883 0.944736 20 1 0 3.334208 -1.133883 -1.132386 21 1 0 2.808407 -0.321350 1.787717 22 1 0 3.010842 2.075129 1.024960 23 1 0 0.708594 1.336867 1.334340 24 1 0 -2.542342 -2.542157 0.250554 25 1 0 -3.884071 -0.563187 0.548919 26 1 0 -3.248291 1.682179 0.862349 27 1 0 -2.493645 1.442956 -1.452106 28 1 0 0.759946 2.222942 -0.200518 29 1 0 -2.452453 -0.991526 -1.736686 30 1 0 0.849359 -1.891843 -1.112675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350082 0.000000 3 C 2.499248 1.508295 0.000000 4 C 2.852175 2.535484 1.535645 0.000000 5 C 2.527919 2.884548 2.527020 1.533525 0.000000 6 C 1.497166 2.516187 2.985679 2.521374 1.536112 7 H 3.119665 2.913895 2.173703 1.107372 2.172335 8 H 3.463667 3.936512 3.489540 2.179953 1.104662 9 H 2.144444 3.312212 3.896706 3.471574 2.176881 10 C 2.428946 1.458333 2.549068 3.864150 4.338639 11 C 3.819619 2.601718 2.996065 4.484684 5.299730 12 C 4.392853 3.259857 3.534291 5.054635 5.666397 13 C 4.455050 3.691576 4.390956 5.809911 6.049071 14 C 3.426780 3.106427 4.235012 5.451451 5.386861 15 C 2.968531 2.513546 3.806175 5.044047 5.226152 16 H 4.133968 2.814363 2.668330 4.075368 5.158139 17 H 4.273564 3.125508 3.015654 4.454301 5.063565 18 H 4.978297 4.288662 4.802984 6.136605 6.255140 19 H 2.928244 2.819713 3.851449 4.882626 4.596193 20 H 2.129143 3.141053 3.593188 2.917680 2.179414 21 H 2.928833 3.170220 2.777756 2.173221 1.106832 22 H 3.910095 3.475266 2.176951 1.104843 2.179633 23 H 3.108693 2.135238 1.109939 2.178728 2.900543 24 H 4.195076 4.096556 5.300389 6.450673 6.244307 25 H 5.305984 4.564632 5.336083 6.791106 7.077757 26 H 5.471599 4.294060 4.411851 5.930394 6.661142 27 H 4.583179 3.488025 4.010542 5.444713 6.276226 28 H 3.313706 2.158651 1.108918 2.172049 3.476992 29 H 3.894562 3.451900 4.699840 5.958643 6.226274 30 H 1.089996 2.128218 3.498633 3.931665 3.495721 6 7 8 9 10 6 C 0.000000 7 H 2.769894 0.000000 8 H 2.179700 2.521771 0.000000 9 H 1.108505 3.824007 2.593343 0.000000 10 C 3.841899 4.140241 5.394808 4.514914 0.000000 11 C 5.116739 4.771764 6.344225 5.862013 1.501795 12 C 5.621644 5.629426 6.750416 6.173851 2.366746 13 C 5.737171 6.440154 7.149138 6.037482 2.766465 14 C 4.735993 6.003829 6.456913 4.891281 2.379042 15 C 4.453469 5.346422 6.281443 4.864660 1.378140 16 H 5.231511 4.294189 6.127367 6.103043 2.200776 17 H 5.283113 5.181368 6.113521 5.829734 2.734113 18 H 6.093633 6.906461 7.325321 6.274394 3.641400 19 H 4.020102 5.550982 5.636339 4.050650 2.648156 20 H 1.111308 2.733372 2.424981 1.770346 4.377624 21 H 2.174842 3.088702 1.769886 2.420555 4.528448 22 H 3.485496 1.770504 2.497991 4.322696 4.705563 23 H 3.561834 3.079857 3.868137 4.273113 2.936131 24 H 5.449963 6.980502 7.276805 5.437890 3.354773 25 H 6.667063 7.341532 8.180666 6.962849 3.416238 26 H 6.693822 6.475650 7.726359 7.269448 3.330095 27 H 5.954444 5.593933 7.303749 6.693197 2.188750 28 H 3.913763 2.427130 4.323276 4.899423 2.711950 29 H 5.387161 6.146737 7.261647 5.807099 2.154510 30 H 2.190825 4.100705 4.341659 2.452253 2.655778 11 12 13 14 15 11 C 0.000000 12 C 1.576552 0.000000 13 C 2.674527 1.557417 0.000000 14 C 3.115126 2.673859 1.580599 0.000000 15 C 2.323759 2.704121 2.330865 1.487301 0.000000 16 H 1.100979 2.219711 3.591060 4.091469 3.315297 17 H 2.181143 1.105989 2.174235 3.118504 3.342145 18 H 3.562648 2.175914 1.103298 2.188754 3.291818 19 H 3.586633 3.100916 2.224143 1.103292 2.184417 20 H 5.649959 6.383741 6.571298 5.523601 5.008500 21 H 5.416346 5.466644 5.732038 5.164649 5.306075 22 H 5.081930 5.509843 6.395048 6.235402 5.930099 23 H 3.151003 3.171713 4.013337 4.107557 4.039800 24 H 4.072917 3.584656 2.222410 1.099532 2.189384 25 H 3.126014 2.177599 1.105002 2.186545 2.724266 26 H 2.187261 1.103370 2.176524 3.565244 3.591345 27 H 1.103143 2.220781 3.086917 3.562006 2.583562 28 H 2.677250 3.496796 4.650257 4.731453 4.081067 29 H 2.666355 3.170427 2.771846 2.198024 1.084956 30 H 4.155289 4.716601 4.481834 3.179406 2.688059 16 17 18 19 20 16 H 0.000000 17 H 2.418602 0.000000 18 H 4.330867 2.348221 0.000000 19 H 4.388613 3.162595 2.434330 0.000000 20 H 5.696513 6.129874 7.035038 4.929494 0.000000 21 H 5.349453 4.740492 5.748703 4.250240 3.076310 22 H 4.512453 4.757689 6.606094 5.639429 3.880266 23 H 2.888013 2.367861 4.196495 3.634188 4.368431 24 H 5.103347 4.104170 2.639534 1.775845 6.199161 25 H 4.105920 3.039039 1.772935 3.083771 7.433440 26 H 2.617765 1.773797 2.622126 4.098491 7.432258 27 H 1.770323 3.084802 4.087499 4.270158 6.380141 28 H 1.990554 3.109034 5.176033 4.571246 4.331683 29 H 3.697673 4.031914 3.821354 3.115685 5.819870 30 H 4.683063 4.803489 5.074930 2.826551 2.597955 21 22 23 24 25 21 H 0.000000 22 H 2.523072 0.000000 23 H 2.713751 2.437435 0.000000 24 H 5.993778 7.263394 5.175906 0.000000 25 H 6.810460 7.397780 5.031865 2.409477 0.000000 26 H 6.446241 6.273563 3.999869 4.326392 2.354597 27 H 6.459179 6.069174 4.246160 4.333884 3.156263 28 H 3.823963 2.567134 1.773007 5.815044 5.467272 29 H 6.367668 6.846798 4.984459 2.522233 2.730749 30 H 3.836221 4.997836 4.053673 3.712807 5.189564 26 27 28 29 30 26 H 0.000000 27 H 2.446103 0.000000 28 H 4.181874 3.572213 0.000000 29 H 3.812747 2.451405 4.797095 0.000000 30 H 5.784901 4.734108 4.215623 3.478782 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 1.231740 -1.159703 -0.480838 2 6 0 0.533069 -0.005861 -0.424050 3 6 0 1.152968 1.276072 0.073269 4 6 0 2.687332 1.222055 0.105149 5 6 0 3.174242 -0.089798 0.732571 6 6 0 2.667358 -1.292629 -0.077308 7 1 0 3.083533 1.311296 -0.925062 8 1 0 4.277485 -0.104282 0.786647 9 1 0 2.809987 -2.224053 0.506550 10 6 0 -0.851150 0.023657 -0.882090 11 6 0 -1.687834 1.270788 -0.878688 12 6 0 -2.347445 1.169392 0.549649 13 6 0 -2.867520 -0.229436 0.995016 14 6 0 -2.025045 -1.484915 0.534252 15 6 0 -1.711317 -1.052720 -0.853857 16 1 0 -1.116009 2.206305 -0.978583 17 1 0 -1.597506 1.510945 1.287311 18 1 0 -2.928376 -0.246364 2.096503 19 1 0 -1.138217 -1.616188 1.177334 20 1 0 3.282143 -1.413951 -0.995092 21 1 0 2.810747 -0.162756 1.775464 22 1 0 3.084200 2.086971 0.666482 23 1 0 0.762073 1.480407 1.091803 24 1 0 -2.623991 -2.404121 0.607015 25 1 0 -3.897446 -0.358685 0.616103 26 1 0 -3.185687 1.885628 0.591862 27 1 0 -2.461129 1.282680 -1.665325 28 1 0 0.827878 2.128413 -0.557231 29 1 0 -2.502216 -1.167151 -1.587691 30 1 0 0.774143 -2.076511 -0.852535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8178154 0.6097502 0.5352762 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.327651728203 -2.191521688500 -0.908652397221 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 1.007353632214 -0.011074840327 -0.801337470438 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 2.178794153792 2.411426794251 0.138458103789 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 5.078321546699 2.309350065258 0.198702145598 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 5.998448635258 -0.169692826367 1.384358494276 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 5.040576949988 -2.442715065574 -0.146091250862 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 H7 Shell 7 S 6 bf 25 - 25 5.827033007747 2.477990285934 -1.748113319177 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 H8 Shell 8 S 6 bf 26 - 26 8.083274397638 -0.197065039156 1.486547478799 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 H9 Shell 9 S 6 bf 27 - 27 5.310106652611 -4.202850792320 0.957240322644 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 C10 Shell 10 SP 6 bf 28 - 31 -1.608441060573 0.044704915898 -1.666909117264 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 32 - 35 -3.189544130988 2.401440968404 -1.660479709771 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 36 - 39 -4.436028779713 2.209830651997 1.038686416572 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 C13 Shell 13 SP 6 bf 40 - 43 -5.418826971159 -0.433570658570 1.880306868350 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 C14 Shell 14 SP 6 bf 44 - 47 -3.826780809609 -2.806082478142 1.009589627030 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 C15 Shell 15 SP 6 bf 48 - 51 -3.233920278947 -1.989352906349 -1.613555461098 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 H16 Shell 16 S 6 bf 52 - 52 -2.108952300748 4.169311768602 -1.849253395442 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 -3.018848844428 2.855272547650 2.432664872882 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 -5.533827924286 -0.465560256933 3.961817451153 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 -2.150918020906 -3.054153627731 2.224839151821 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 6.202350502651 -2.671980108170 -1.880451656058 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 5.311542743691 -0.307565048335 3.355140326352 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 5.828292475010 3.943804263940 1.259468963866 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 1.440108546839 2.797563707009 2.063208593557 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 -4.958624920149 -4.543129456865 1.147092234025 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 -7.365105793291 -0.677815830069 1.164265442962 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 -6.020076574629 3.563319893167 1.118456446190 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 -4.650859971781 2.423914388681 -3.147007308704 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 1.564463452407 4.022117769976 -1.053013417209 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 -4.728503670248 -2.205594906653 -3.000301249629 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 1.462918550875 -3.924037150598 -1.611058431802 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 412.0187727210 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\square thing\redone\optimise r and prod\reactant.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=921289. 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) = 0.659258839436E-01 A.U. after 2 cycles NFock= 1 Conv=0.94D-09 -V/T= 1.0015 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=1.99D-01 Max=4.41D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=3.13D-02 Max=3.54D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=8.90D-03 Max=1.54D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=1.49D-03 Max=1.88D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=3.07D-04 Max=3.98D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=6.08D-05 Max=5.10D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=1.05D-05 Max=6.28D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=1.39D-06 Max=1.05D-05 NDo= 93 LinEq1: Iter= 8 NonCon= 4 RMS=2.07D-07 Max=1.35D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=2.92D-08 Max=1.95D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 0 RMS=4.53D-09 Max=2.60D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.36 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 -- -1.09709 -1.06641 -0.97002 -0.95914 -0.93287 Alpha occ. eigenvalues -- -0.90313 -0.80285 -0.77414 -0.75565 -0.73099 Alpha occ. eigenvalues -- -0.68553 -0.63195 -0.59752 -0.55788 -0.55732 Alpha occ. eigenvalues -- -0.54974 -0.53358 -0.52683 -0.51322 -0.49954 Alpha occ. eigenvalues -- -0.48007 -0.47593 -0.46901 -0.45458 -0.44823 Alpha occ. eigenvalues -- -0.43512 -0.42806 -0.41785 -0.41099 -0.40707 Alpha occ. eigenvalues -- -0.39780 -0.35477 -0.28034 Alpha virt. eigenvalues -- 0.00619 0.07703 0.13963 0.14600 0.15021 Alpha virt. eigenvalues -- 0.15384 0.15580 0.16843 0.17284 0.17831 Alpha virt. eigenvalues -- 0.18312 0.18925 0.19599 0.20448 0.20937 Alpha virt. eigenvalues -- 0.21230 0.21377 0.21710 0.22277 0.22554 Alpha virt. eigenvalues -- 0.22598 0.23040 0.23236 0.23533 0.23646 Alpha virt. eigenvalues -- 0.23701 0.23958 0.24120 0.24174 0.24481 Alpha virt. eigenvalues -- 0.24603 0.25070 0.25273 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09709 -1.06641 -0.97002 -0.95914 -0.93287 1 1 C 1S 0.17032 0.27762 0.01558 0.38216 0.17110 2 1PX -0.03064 0.06574 0.12796 -0.07228 0.11234 3 1PY 0.06098 0.07724 -0.08671 0.04121 -0.06843 4 1PZ 0.01015 0.03537 0.02622 -0.01074 0.01540 5 2 C 1S 0.27655 0.23592 -0.29195 0.29372 -0.08894 6 1PX -0.04598 0.13363 0.06783 -0.02471 -0.01221 7 1PY -0.00288 -0.00419 -0.08574 -0.19129 -0.10018 8 1PZ -0.00103 0.03042 0.01477 -0.04692 -0.03318 9 3 C 1S 0.19010 0.29828 -0.25831 -0.16931 -0.32180 10 1PX -0.01514 0.07629 0.08259 -0.08908 -0.04968 11 1PY -0.04387 -0.06321 0.02199 -0.08237 -0.01723 12 1PZ -0.01517 -0.00545 0.03660 -0.03090 -0.00335 13 4 C 1S 0.12976 0.35766 0.02961 -0.30595 -0.24660 14 1PX -0.03283 -0.04144 0.09253 0.00445 0.08719 15 1PY -0.02545 -0.07847 -0.06615 -0.01032 -0.06886 16 1PZ 0.00245 0.01690 0.02759 -0.02450 0.00752 17 5 C 1S 0.11240 0.36506 0.25748 -0.16937 0.11612 18 1PX -0.02844 -0.06456 0.00615 -0.00953 0.01121 19 1PY 0.00673 0.01113 -0.05592 -0.09917 -0.14863 20 1PZ -0.02222 -0.06397 -0.02580 -0.00175 -0.01950 21 6 C 1S 0.10811 0.33537 0.28097 0.12489 0.36098 22 1PX -0.02482 -0.03222 0.03327 -0.10207 -0.00757 23 1PY 0.03101 0.08389 0.02012 -0.04583 -0.02466 24 1PZ 0.00293 0.01877 0.02819 -0.04668 0.00146 25 7 H 1S 0.05362 0.14812 0.01498 -0.12501 -0.09969 26 8 H 1S 0.03879 0.13701 0.12067 -0.08148 0.05946 27 9 H 1S 0.03791 0.12325 0.12829 0.05785 0.17404 28 10 C 1S 0.38540 -0.08891 -0.25927 0.19053 0.05111 29 1PX -0.06118 0.11956 -0.08441 0.09262 -0.06447 30 1PY -0.00855 0.00774 -0.10291 -0.15584 0.10077 31 1PZ 0.06186 -0.00377 -0.00640 0.02071 -0.02979 32 11 C 1S 0.31692 -0.13587 -0.25239 -0.20743 0.31733 33 1PX 0.01674 0.02295 -0.07419 0.05261 -0.03473 34 1PY -0.08746 0.04027 0.01183 -0.05674 0.01427 35 1PZ 0.05724 -0.02647 0.01069 -0.06074 0.03557 36 12 C 1S 0.29223 -0.15947 0.01608 -0.31481 0.25063 37 1PX 0.03028 -0.00009 -0.07207 0.00730 0.02679 38 1PY -0.06191 0.03877 -0.08222 -0.01797 0.06292 39 1PZ -0.04768 0.01938 0.08229 0.01216 -0.07185 40 13 C 1S 0.27669 -0.17541 0.31688 -0.14090 -0.09674 41 1PX 0.05943 -0.02809 0.01367 0.01365 -0.01450 42 1PY 0.00644 -0.00110 -0.07290 -0.10394 0.13739 43 1PZ -0.05695 0.03084 -0.00388 -0.00649 -0.00522 44 14 C 1S 0.28234 -0.16315 0.34139 0.13087 -0.30925 45 1PX 0.00404 0.01368 -0.05390 0.05181 0.01143 46 1PY 0.08751 -0.04707 0.03351 -0.01942 0.00405 47 1PZ -0.05059 0.02385 0.01174 -0.05783 0.01084 48 15 C 1S 0.32673 -0.16104 0.09133 0.21100 -0.12933 49 1PX 0.02823 0.01885 -0.08917 0.07186 0.02760 50 1PY 0.09856 -0.03721 -0.08837 0.00604 0.07263 51 1PZ 0.07884 -0.04095 0.09782 0.02953 -0.09146 52 16 H 1S 0.11894 -0.03345 -0.13873 -0.10655 0.13184 53 17 H 1S 0.12509 -0.05799 -0.00740 -0.14135 0.10330 54 18 H 1S 0.10122 -0.06606 0.14402 -0.06828 -0.04751 55 19 H 1S 0.11693 -0.05666 0.13139 0.07035 -0.13103 56 20 H 1S 0.04152 0.13347 0.12277 0.04942 0.16032 57 21 H 1S 0.04772 0.15018 0.10400 -0.07275 0.04487 58 22 H 1S 0.04679 0.13346 0.01088 -0.14942 -0.12220 59 23 H 1S 0.08459 0.11437 -0.11187 -0.08623 -0.13600 60 24 H 1S 0.09468 -0.05958 0.15738 0.05169 -0.14600 61 25 H 1S 0.11211 -0.07414 0.14386 -0.06424 -0.04405 62 26 H 1S 0.10609 -0.06188 0.01037 -0.15342 0.12447 63 27 H 1S 0.12320 -0.06141 -0.09106 -0.08985 0.14309 64 28 H 1S 0.08558 0.10241 -0.13967 -0.09178 -0.13584 65 29 H 1S 0.11713 -0.06687 0.04564 0.06154 -0.04252 66 30 H 1S 0.06589 0.07938 0.01387 0.17901 0.07862 6 7 8 9 10 O O O O O Eigenvalues -- -0.90313 -0.80285 -0.77414 -0.75565 -0.73099 1 1 C 1S -0.25595 -0.05388 0.29101 0.15381 0.04563 2 1PX 0.03305 0.21461 0.03374 -0.12538 0.03994 3 1PY -0.06312 -0.10062 -0.10635 0.06608 -0.04542 4 1PZ -0.00013 0.04052 -0.03609 -0.02033 -0.03190 5 2 C 1S -0.22756 -0.16262 -0.19196 0.09594 -0.03419 6 1PX -0.12460 0.09094 0.15299 0.05508 -0.04192 7 1PY 0.03594 0.19598 -0.19380 -0.14243 -0.01385 8 1PZ -0.02890 0.07453 -0.01515 -0.02422 -0.07112 9 3 C 1S -0.14011 0.29749 -0.06811 -0.21203 -0.08212 10 1PX 0.06774 -0.07091 0.23301 0.03348 0.06979 11 1PY 0.05491 0.08787 0.08123 -0.07518 0.02773 12 1PZ 0.02187 0.00287 0.01483 -0.02592 -0.05045 13 4 C 1S 0.15510 -0.15869 0.33379 0.07356 0.13462 14 1PX 0.09694 -0.17216 0.00088 0.11765 0.04541 15 1PY -0.03503 0.06075 0.14726 -0.04631 0.06102 16 1PZ 0.03876 -0.05249 -0.07408 0.02636 -0.05402 17 5 C 1S 0.26059 -0.22075 -0.30734 0.10295 -0.10489 18 1PX 0.04031 -0.05734 -0.07698 0.02558 -0.00954 19 1PY 0.03693 -0.15406 0.15002 0.11083 0.04437 20 1PZ 0.00728 -0.05119 -0.09990 0.03400 -0.06621 21 6 C 1S 0.00383 0.29549 -0.01945 -0.19835 0.04621 22 1PX 0.11350 -0.00741 -0.18640 -0.06544 -0.02764 23 1PY 0.04248 -0.11521 -0.07590 0.08259 -0.04270 24 1PZ 0.05970 -0.04762 -0.14671 0.01010 -0.06585 25 7 H 1S 0.06757 -0.07419 0.19700 0.03981 0.10437 26 8 H 1S 0.14003 -0.13318 -0.18855 0.06203 -0.05595 27 9 H 1S 0.00777 0.17216 -0.03068 -0.13182 0.01999 28 10 C 1S 0.25264 -0.16289 -0.13912 -0.15082 0.15319 29 1PX -0.18684 -0.09513 -0.17126 0.10815 -0.02843 30 1PY -0.05473 0.13858 -0.11115 0.16991 0.13449 31 1PZ 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0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PY 1.02925 47 1PZ 0.00000 1.00901 48 15 C 1S 0.00000 0.00000 1.12211 49 1PX 0.00000 0.00000 0.00000 1.04928 50 1PY 0.00000 0.00000 0.00000 0.00000 1.05954 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 51 52 53 54 55 51 1PZ 0.98922 52 16 H 1S 0.00000 0.86614 53 17 H 1S 0.00000 0.00000 0.87042 54 18 H 1S 0.00000 0.00000 0.00000 0.87239 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.85579 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 56 57 58 59 60 56 20 H 1S 0.86057 57 21 H 1S 0.00000 0.86807 58 22 H 1S 0.00000 0.00000 0.87839 59 23 H 1S 0.00000 0.00000 0.00000 0.85949 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.87252 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 0.87221 62 26 H 1S 0.00000 0.87447 63 27 H 1S 0.00000 0.00000 0.85672 64 28 H 1S 0.00000 0.00000 0.00000 0.86336 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.86164 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.85395 Gross orbital populations: 1 1 1 C 1S 1.11438 2 1PX 0.98891 3 1PY 1.04062 4 1PZ 1.04120 5 2 C 1S 1.09107 6 1PX 0.95179 7 1PY 0.95965 8 1PZ 0.98416 9 3 C 1S 1.08466 10 1PX 1.00502 11 1PY 1.04916 12 1PZ 1.13087 13 4 C 1S 1.08527 14 1PX 0.99762 15 1PY 1.03745 16 1PZ 1.12510 17 5 C 1S 1.08551 18 1PX 1.09808 19 1PY 0.98434 20 1PZ 1.08067 21 6 C 1S 1.08082 22 1PX 1.01868 23 1PY 1.05300 24 1PZ 1.09970 25 7 H 1S 0.86617 26 8 H 1S 0.87773 27 9 H 1S 0.86746 28 10 C 1S 1.10270 29 1PX 0.95304 30 1PY 0.95551 31 1PZ 1.00774 32 11 C 1S 1.09301 33 1PX 1.08020 34 1PY 1.04879 35 1PZ 1.03064 36 12 C 1S 1.09891 37 1PX 1.10119 38 1PY 1.02512 39 1PZ 1.02238 40 13 C 1S 1.09983 41 1PX 1.08036 42 1PY 0.97065 43 1PZ 1.10276 44 14 C 1S 1.08863 45 1PX 1.09493 46 1PY 1.02925 47 1PZ 1.00901 48 15 C 1S 1.12211 49 1PX 1.04928 50 1PY 1.05954 51 1PZ 0.98922 52 16 H 1S 0.86614 53 17 H 1S 0.87042 54 18 H 1S 0.87239 55 19 H 1S 0.85579 56 20 H 1S 0.86057 57 21 H 1S 0.86807 58 22 H 1S 0.87839 59 23 H 1S 0.85949 60 24 H 1S 0.87252 61 25 H 1S 0.87221 62 26 H 1S 0.87447 63 27 H 1S 0.85672 64 28 H 1S 0.86336 65 29 H 1S 0.86164 66 30 H 1S 0.85395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.185108 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.986661 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.269707 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245437 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.248599 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.252198 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 0.000000 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 7 8 9 10 11 12 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 H 0.866168 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877733 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867462 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.018999 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.252634 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.247596 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 0.000000 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 13 14 15 16 17 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 4.253601 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.221824 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.220146 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.866142 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870419 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872388 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 0.855788 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.860567 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.868074 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.878387 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859488 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872524 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 0.872207 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.874469 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.856723 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.863360 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.861644 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853947 Mulliken charges: 1 1 C -0.185108 2 C 0.013339 3 C -0.269707 4 C -0.245437 5 C -0.248599 6 C -0.252198 7 H 0.133832 8 H 0.122267 9 H 0.132538 10 C -0.018999 11 C -0.252634 12 C -0.247596 13 C -0.253601 14 C -0.221824 15 C -0.220146 16 H 0.133858 17 H 0.129581 18 H 0.127612 19 H 0.144212 20 H 0.139433 21 H 0.131926 22 H 0.121613 23 H 0.140512 24 H 0.127476 25 H 0.127793 26 H 0.125531 27 H 0.143277 28 H 0.136640 29 H 0.138356 30 H 0.146053 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039055 2 C 0.013339 3 C 0.007445 4 C 0.010008 5 C 0.005594 6 C 0.019773 10 C -0.018999 11 C 0.024501 12 C 0.007516 13 C 0.001804 14 C 0.049865 15 C -0.081789 APT charges: 1 1 C -0.128312 2 C 0.095962 3 C -0.298996 4 C -0.218664 5 C -0.229823 6 C -0.296080 7 H 0.122203 8 H 0.118780 9 H 0.133096 10 C -0.137971 11 C -0.161177 12 C -0.230851 13 C -0.270670 14 C -0.135476 15 C -0.215237 16 H 0.117488 17 H 0.114571 18 H 0.113550 19 H 0.109101 20 H 0.131628 21 H 0.116289 22 H 0.113068 23 H 0.125255 24 H 0.121775 25 H 0.124714 26 H 0.122955 27 H 0.135362 28 H 0.135812 29 H 0.162063 30 H 0.109512 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018800 2 C 0.095962 3 C -0.037929 4 C 0.016607 5 C 0.005246 6 C -0.031356 10 C -0.137971 11 C 0.091673 12 C 0.006675 13 C -0.032406 14 C 0.095401 15 C -0.053174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3902 Y= 0.9066 Z= 1.1113 Tot= 1.4863 N-N= 4.120187727210D+02 E-N=-7.402238569070D+02 KE=-4.347139683542D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097085 -1.161440 2 O -1.066407 -1.131203 3 O -0.970018 -1.030971 4 O -0.959138 -1.018321 5 O -0.932873 -0.997558 6 O -0.903129 -0.959567 7 O -0.802851 -0.853710 8 O -0.774137 -0.824421 9 O -0.755650 -0.811163 10 O -0.730992 -0.790026 11 O -0.685528 -0.737823 12 O -0.631953 -0.683328 13 O -0.597518 -0.631430 14 O -0.557879 -0.606494 15 O -0.557320 -0.584858 16 O -0.549736 -0.596642 17 O -0.533583 -0.578437 18 O -0.526834 -0.576692 19 O -0.513217 -0.550197 20 O -0.499538 -0.512292 21 O -0.480074 -0.521180 22 O -0.475929 -0.518912 23 O -0.469013 -0.485835 24 O -0.454578 -0.486911 25 O -0.448232 -0.500876 26 O -0.435124 -0.480229 27 O -0.428062 -0.469197 28 O -0.417848 -0.484307 29 O -0.410990 -0.472531 30 O -0.407072 -0.448454 31 O -0.397795 -0.443903 32 O -0.354772 -0.425776 33 O -0.280345 -0.361018 34 V 0.006190 -0.330196 35 V 0.077031 -0.288934 36 V 0.139626 -0.229995 37 V 0.146002 -0.228282 38 V 0.150212 -0.220669 39 V 0.153840 -0.213867 40 V 0.155797 -0.221145 41 V 0.168432 -0.223918 42 V 0.172840 -0.227610 43 V 0.178313 -0.225719 44 V 0.183124 -0.238320 45 V 0.189252 -0.210206 46 V 0.195993 -0.244059 47 V 0.204482 -0.260916 48 V 0.209366 -0.263469 49 V 0.212301 -0.259084 50 V 0.213767 -0.260072 51 V 0.217098 -0.255202 52 V 0.222772 -0.251004 53 V 0.225539 -0.254315 54 V 0.225977 -0.250267 55 V 0.230399 -0.234318 56 V 0.232360 -0.265895 57 V 0.235333 -0.242134 58 V 0.236460 -0.263661 59 V 0.237007 -0.263932 60 V 0.239580 -0.274185 61 V 0.241205 -0.269935 62 V 0.241744 -0.261997 63 V 0.244808 -0.254714 64 V 0.246025 -0.258869 65 V 0.250703 -0.251668 66 V 0.252733 -0.243841 Total kinetic energy from orbitals=-4.347139683542D+01 Exact polarizability: 137.963 1.682 96.274 -0.873 0.432 63.837 Approx polarizability: 77.619 -0.176 73.850 1.843 0.769 46.421 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 --- -2.5981 -1.4789 -1.0710 0.1860 0.4522 0.5512 Low frequencies --- 38.1012 61.9625 110.2207 Diagonal vibrational polarizability: 11.8793081 10.3611581 10.4997810 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 -- 38.1012 61.9625 110.2207 Red. masses -- 2.9644 2.7812 2.5533 Frc consts -- 0.0025 0.0063 0.0183 IR Inten -- 0.1417 0.2273 0.7835 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.14 0.03 -0.01 0.05 -0.02 -0.01 0.01 2 6 0.00 -0.03 -0.02 0.01 -0.02 0.11 -0.05 -0.03 0.01 3 6 -0.07 -0.05 0.12 0.00 -0.04 0.17 -0.10 -0.06 0.14 4 6 -0.07 0.01 0.17 0.01 0.02 -0.08 -0.10 0.02 -0.05 5 6 -0.02 -0.05 0.01 0.15 0.04 -0.14 0.01 0.06 -0.04 6 6 0.05 0.03 -0.16 0.06 0.00 -0.03 -0.05 -0.01 0.11 7 1 -0.04 0.16 0.19 -0.16 0.03 -0.14 -0.23 -0.02 -0.10 8 1 -0.02 0.00 0.04 0.16 0.07 -0.33 0.02 0.09 -0.17 9 1 0.11 -0.04 -0.29 0.08 0.04 0.01 -0.13 0.06 0.25 10 6 -0.01 -0.05 -0.02 0.02 -0.02 0.07 -0.02 -0.02 -0.08 11 6 0.00 -0.05 -0.11 0.04 -0.01 0.01 0.02 0.01 -0.05 12 6 0.00 0.06 -0.10 -0.08 0.01 -0.05 0.14 0.02 0.01 13 6 0.03 0.09 0.03 -0.14 0.02 -0.09 0.16 0.03 0.06 14 6 0.03 0.06 0.12 -0.11 0.01 0.00 0.03 -0.01 -0.07 15 6 0.00 -0.05 0.08 0.01 -0.01 0.02 -0.04 0.00 -0.08 16 1 0.01 -0.06 -0.18 0.07 -0.02 0.06 0.04 -0.01 -0.10 17 1 0.00 0.15 -0.13 -0.14 0.00 0.01 0.20 0.02 -0.06 18 1 0.06 0.19 0.04 -0.25 0.03 -0.10 0.31 0.02 0.07 19 1 0.05 0.12 0.11 -0.16 0.02 0.07 0.07 -0.10 -0.14 20 1 0.06 0.20 -0.17 -0.01 -0.07 -0.07 -0.01 -0.18 0.15 21 1 -0.05 -0.20 -0.01 0.34 0.04 -0.08 0.14 0.12 0.01 22 1 -0.12 -0.04 0.29 0.07 0.03 -0.14 -0.06 0.06 -0.13 23 1 -0.11 -0.17 0.13 0.15 -0.19 0.25 0.00 -0.25 0.22 24 1 0.04 0.06 0.21 -0.11 0.01 -0.03 -0.03 0.03 -0.06 25 1 0.02 0.05 0.07 -0.11 0.03 -0.19 0.10 0.07 0.20 26 1 -0.01 0.05 -0.16 -0.08 0.02 -0.12 0.15 0.03 0.08 27 1 0.00 -0.11 -0.11 0.11 0.01 -0.06 -0.04 0.03 0.01 28 1 -0.08 0.00 0.20 -0.14 0.02 0.33 -0.23 0.03 0.32 29 1 -0.01 -0.12 0.10 0.05 0.01 -0.03 -0.06 0.01 -0.06 30 1 0.08 0.03 -0.23 0.03 -0.01 0.04 0.03 0.00 -0.07 4 5 6 A A A Frequencies -- 129.0605 172.0545 212.7151 Red. masses -- 2.4759 1.7924 2.4973 Frc consts -- 0.0243 0.0313 0.0666 IR Inten -- 0.4913 0.4718 1.2085 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.02 0.01 -0.04 0.08 -0.13 -0.02 0.22 2 6 0.01 -0.07 -0.01 0.01 -0.04 0.03 -0.05 0.04 0.09 3 6 -0.04 -0.02 -0.07 0.01 -0.01 -0.04 0.00 0.04 0.00 4 6 -0.04 0.05 0.02 0.01 0.01 0.02 0.00 0.02 0.08 5 6 -0.02 0.06 0.02 0.02 0.01 0.00 0.04 -0.05 -0.08 6 6 0.08 0.07 -0.04 0.05 0.03 -0.04 -0.06 0.00 -0.08 7 1 0.02 0.10 0.05 0.05 0.06 0.04 0.04 0.17 0.11 8 1 -0.02 0.11 0.09 0.02 0.03 0.02 0.05 -0.06 -0.22 9 1 0.21 0.04 -0.12 0.17 0.00 -0.12 0.15 -0.05 -0.22 10 6 0.00 -0.08 0.01 0.01 -0.02 0.03 -0.02 0.02 -0.02 11 6 0.06 -0.03 0.03 0.04 0.01 0.00 -0.04 0.00 -0.06 12 6 0.18 0.00 0.09 -0.09 0.02 -0.06 0.07 0.00 -0.01 13 6 -0.06 0.06 -0.03 0.08 0.00 0.10 0.05 -0.01 -0.05 14 6 -0.16 -0.01 -0.03 -0.08 -0.05 -0.07 0.08 0.00 -0.02 15 6 -0.07 -0.02 -0.01 -0.06 0.04 -0.03 0.05 -0.03 -0.04 16 1 0.10 -0.06 -0.02 0.08 -0.01 0.06 -0.09 0.01 -0.14 17 1 0.32 -0.23 0.05 -0.23 0.25 -0.03 0.15 -0.08 -0.06 18 1 -0.17 0.00 -0.04 0.41 0.04 0.12 -0.02 -0.02 -0.05 19 1 -0.20 -0.11 0.00 -0.08 -0.23 -0.11 0.09 0.05 -0.02 20 1 0.06 0.21 -0.08 -0.02 0.14 -0.10 -0.26 0.15 -0.25 21 1 -0.08 0.02 0.00 0.01 -0.02 -0.01 0.17 -0.12 -0.04 22 1 -0.12 0.06 0.07 -0.03 0.01 0.06 -0.04 -0.05 0.22 23 1 -0.10 0.04 -0.11 -0.03 0.06 -0.06 -0.04 0.15 -0.03 24 1 -0.26 0.04 -0.07 -0.20 0.02 -0.15 0.11 -0.01 0.02 25 1 -0.04 0.21 -0.14 -0.03 -0.01 0.41 0.07 0.00 -0.11 26 1 0.34 0.17 0.24 -0.22 -0.12 -0.24 0.12 0.04 0.09 27 1 0.00 0.00 0.10 0.11 0.06 -0.07 -0.10 -0.08 -0.01 28 1 -0.03 -0.08 -0.15 0.03 -0.05 -0.10 0.06 0.00 -0.09 29 1 -0.06 0.05 -0.04 -0.07 0.14 -0.04 0.09 -0.14 -0.06 30 1 0.08 -0.08 0.10 0.00 -0.07 0.17 -0.23 -0.05 0.42 7 8 9 A A A Frequencies -- 250.7650 261.3542 342.2030 Red. masses -- 1.9120 2.1235 2.9268 Frc consts -- 0.0708 0.0855 0.2019 IR Inten -- 0.4264 0.8295 3.2225 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.06 -0.01 0.09 -0.01 0.05 -0.03 0.08 2 6 0.02 0.05 -0.05 0.00 0.09 0.07 0.00 -0.04 -0.11 3 6 0.04 0.03 -0.04 0.06 0.07 0.08 0.05 -0.11 0.02 4 6 0.04 0.03 0.12 0.07 -0.05 -0.08 0.06 -0.06 0.00 5 6 0.12 -0.02 -0.06 -0.05 -0.03 0.06 0.11 0.01 0.09 6 6 -0.03 -0.04 0.07 -0.01 0.02 -0.05 0.10 0.06 0.02 7 1 0.13 0.23 0.17 -0.03 -0.24 -0.14 0.04 -0.13 -0.02 8 1 0.14 -0.03 -0.31 -0.07 -0.08 0.24 0.11 0.02 0.11 9 1 -0.22 0.03 0.23 0.00 -0.03 -0.14 0.23 0.00 -0.11 10 6 0.00 -0.01 0.00 0.01 0.00 0.04 -0.03 0.05 -0.11 11 6 -0.08 -0.05 -0.04 -0.08 -0.07 -0.08 -0.20 -0.03 -0.04 12 6 0.01 -0.02 0.00 0.05 -0.01 -0.02 -0.05 -0.01 0.04 13 6 -0.02 0.01 0.04 0.02 0.01 0.03 -0.05 0.00 0.04 14 6 -0.10 -0.03 -0.01 -0.10 -0.05 -0.03 0.03 0.08 -0.02 15 6 -0.01 -0.01 0.02 0.05 -0.04 0.01 -0.10 0.10 -0.04 16 1 -0.15 -0.02 -0.14 -0.18 -0.02 -0.23 -0.34 0.03 -0.16 17 1 0.08 -0.05 -0.05 0.15 -0.05 -0.09 0.06 -0.08 -0.04 18 1 0.07 0.01 0.05 0.13 0.02 0.04 -0.04 -0.03 0.04 19 1 -0.13 -0.14 0.01 -0.17 -0.22 0.02 0.10 0.20 -0.09 20 1 0.03 -0.28 0.14 -0.01 0.13 -0.06 0.04 0.23 -0.05 21 1 0.36 -0.03 0.03 -0.23 0.00 0.00 0.10 0.01 0.08 22 1 -0.05 -0.04 0.30 0.22 -0.01 -0.25 0.03 0.01 -0.09 23 1 -0.06 0.09 -0.09 0.18 0.03 0.13 0.08 -0.29 0.07 24 1 -0.18 0.02 -0.08 -0.24 0.02 -0.14 0.14 0.02 0.05 25 1 -0.05 0.05 0.12 -0.02 0.07 0.13 -0.05 -0.03 0.05 26 1 0.05 0.02 0.06 0.10 0.04 0.07 0.00 0.04 0.16 27 1 -0.13 -0.15 0.00 -0.14 -0.24 -0.02 -0.30 -0.18 0.06 28 1 0.13 0.02 -0.11 0.04 0.11 0.16 0.02 -0.01 0.18 29 1 -0.01 0.02 0.00 0.12 -0.06 -0.06 -0.16 0.12 0.02 30 1 0.02 0.07 -0.13 -0.04 0.11 -0.05 0.10 -0.10 0.21 10 11 12 A A A Frequencies -- 411.7790 436.2535 463.7525 Red. masses -- 2.8386 3.1287 3.0210 Frc consts -- 0.2836 0.3508 0.3828 IR Inten -- 3.7047 9.2169 6.5573 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 -0.03 -0.15 0.05 0.09 0.03 0.02 2 6 -0.01 -0.09 0.14 0.15 -0.02 -0.13 0.03 -0.01 0.13 3 6 -0.06 -0.01 -0.03 -0.01 -0.02 0.01 -0.10 0.08 0.01 4 6 -0.08 -0.03 -0.01 -0.04 0.11 -0.01 -0.12 -0.06 -0.01 5 6 -0.01 -0.01 -0.02 -0.14 0.03 -0.09 -0.01 -0.05 -0.03 6 6 0.07 -0.06 0.00 -0.02 -0.09 -0.01 0.10 -0.09 -0.01 7 1 -0.08 -0.03 -0.02 0.01 0.27 0.03 -0.20 -0.13 -0.05 8 1 0.00 0.07 -0.02 -0.15 0.02 0.04 -0.01 0.09 -0.04 9 1 0.03 -0.03 0.06 0.08 -0.02 0.07 0.05 -0.08 0.01 10 6 0.02 0.04 0.10 0.15 0.09 0.00 0.06 0.06 0.02 11 6 -0.11 -0.03 0.07 -0.04 -0.02 0.00 -0.02 0.03 -0.11 12 6 -0.05 0.11 0.08 -0.02 -0.01 0.01 0.04 -0.08 -0.07 13 6 0.02 0.08 0.00 -0.03 0.00 0.03 -0.02 -0.07 0.00 14 6 0.03 0.10 -0.09 -0.03 0.01 0.00 0.03 -0.04 0.03 15 6 0.12 -0.05 -0.12 0.16 0.09 0.08 -0.08 0.21 0.09 16 1 -0.27 0.03 -0.14 -0.21 0.07 -0.09 -0.12 0.08 -0.13 17 1 -0.07 0.17 0.06 0.01 -0.03 -0.01 0.16 -0.21 -0.12 18 1 0.05 -0.02 0.00 0.02 0.00 0.03 -0.02 0.00 -0.01 19 1 0.02 0.10 -0.07 -0.14 -0.13 0.12 0.06 -0.02 -0.01 20 1 0.13 -0.12 0.05 -0.04 -0.11 -0.01 0.11 -0.14 0.01 21 1 -0.01 -0.03 -0.02 -0.26 0.03 -0.12 0.00 -0.10 -0.03 22 1 -0.08 -0.02 -0.02 -0.08 0.03 0.15 -0.02 -0.06 -0.08 23 1 -0.12 0.26 -0.12 -0.02 -0.32 0.08 -0.17 0.35 -0.09 24 1 0.01 0.11 -0.07 -0.12 0.05 -0.20 0.11 -0.09 -0.03 25 1 0.02 0.07 0.01 -0.04 0.01 0.07 -0.01 -0.09 0.00 26 1 -0.08 0.08 0.06 0.00 0.01 0.04 0.11 -0.02 0.08 27 1 -0.20 -0.29 0.12 -0.08 -0.21 0.02 0.00 -0.07 -0.12 28 1 -0.02 -0.17 -0.28 -0.17 0.08 0.24 -0.02 -0.05 -0.23 29 1 0.29 -0.21 -0.25 0.17 0.15 0.04 -0.22 0.42 0.19 30 1 0.13 -0.01 -0.18 -0.13 -0.16 0.22 0.08 0.07 -0.07 13 14 15 A A A Frequencies -- 496.6489 504.4173 556.9107 Red. masses -- 3.4761 3.2075 2.3504 Frc consts -- 0.5052 0.4808 0.4295 IR Inten -- 0.2400 5.3553 6.6832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.11 -0.10 -0.01 -0.03 -0.02 0.05 0.05 0.05 2 6 -0.04 -0.13 0.19 -0.05 -0.04 -0.07 0.04 0.05 -0.06 3 6 0.13 -0.12 0.02 -0.03 -0.09 -0.05 0.01 0.07 0.02 4 6 0.15 0.15 -0.01 -0.04 -0.07 0.00 0.02 0.03 0.00 5 6 -0.05 0.09 -0.03 0.07 0.01 0.06 -0.04 -0.03 -0.05 6 6 -0.08 0.05 0.00 0.01 0.06 0.02 0.06 -0.08 -0.01 7 1 0.26 0.32 0.07 -0.05 -0.14 -0.01 0.03 0.11 0.02 8 1 -0.07 -0.08 0.14 0.08 0.05 -0.08 -0.05 0.00 0.11 9 1 -0.09 0.12 0.12 0.05 0.03 -0.06 -0.02 -0.04 0.07 10 6 -0.03 0.02 0.11 -0.08 0.12 0.08 -0.03 -0.09 0.07 11 6 -0.04 0.01 -0.07 -0.07 0.15 -0.02 -0.03 -0.07 0.05 12 6 0.02 0.00 -0.04 0.01 0.10 -0.02 0.00 0.12 0.04 13 6 0.03 -0.03 -0.04 0.11 0.00 -0.12 0.10 0.03 -0.10 14 6 0.05 -0.04 -0.01 0.00 -0.18 0.04 0.04 -0.09 -0.02 15 6 -0.10 0.08 0.00 0.10 0.00 0.14 -0.14 -0.01 -0.02 16 1 -0.11 0.04 -0.17 -0.09 0.15 -0.09 -0.05 -0.09 -0.17 17 1 0.09 -0.06 -0.08 -0.02 0.14 -0.02 -0.15 0.31 0.08 18 1 -0.02 -0.01 -0.05 -0.06 0.01 -0.13 -0.14 -0.04 -0.13 19 1 0.11 0.02 -0.08 -0.15 -0.47 0.16 0.10 -0.10 -0.12 20 1 -0.01 -0.02 0.06 0.00 0.16 -0.01 0.07 -0.20 0.03 21 1 -0.21 0.15 -0.07 0.21 0.01 0.10 -0.18 -0.04 -0.09 22 1 0.01 0.11 0.16 -0.10 0.01 -0.08 0.04 -0.04 0.09 23 1 0.22 0.02 0.03 -0.08 -0.11 -0.06 0.04 -0.09 0.06 24 1 0.12 -0.07 0.05 -0.25 -0.05 -0.18 -0.01 -0.04 0.09 25 1 0.05 -0.04 -0.09 0.17 0.01 -0.30 0.17 0.05 -0.36 26 1 0.04 0.01 0.06 -0.08 0.00 0.06 -0.13 -0.01 -0.09 27 1 -0.05 -0.13 -0.06 -0.09 0.09 -0.01 -0.11 -0.20 0.11 28 1 0.02 -0.23 -0.09 0.00 -0.08 -0.05 -0.04 0.15 0.16 29 1 -0.15 0.17 0.04 0.09 -0.04 0.14 -0.28 0.23 0.10 30 1 0.04 -0.07 -0.32 0.05 -0.07 0.00 -0.04 0.03 0.20 16 17 18 A A A Frequencies -- 618.0101 672.5922 776.4006 Red. masses -- 2.0652 2.9432 1.6422 Frc consts -- 0.4647 0.7845 0.5832 IR Inten -- 12.7147 52.8507 5.5713 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.06 -0.01 -0.01 -0.03 0.00 0.04 -0.01 2 6 -0.06 0.00 0.01 0.06 0.03 -0.12 -0.04 0.01 0.01 3 6 0.01 -0.03 -0.01 -0.01 0.01 -0.05 -0.01 -0.04 -0.04 4 6 0.03 0.03 -0.02 -0.04 -0.03 0.01 -0.02 -0.04 -0.01 5 6 -0.02 -0.02 -0.06 0.00 0.00 0.03 0.02 0.00 0.00 6 6 0.13 -0.09 -0.01 -0.02 0.02 0.00 0.01 0.04 -0.03 7 1 0.12 0.24 0.05 -0.03 -0.09 0.00 0.05 0.03 0.03 8 1 -0.05 0.03 0.27 0.02 0.03 -0.10 0.01 0.01 0.10 9 1 0.00 -0.02 0.15 -0.05 0.00 -0.01 -0.16 0.08 0.09 10 6 -0.12 0.04 -0.01 -0.06 0.01 0.35 -0.01 0.04 0.04 11 6 -0.05 0.13 -0.04 0.03 0.03 -0.04 0.07 0.01 -0.06 12 6 -0.01 -0.02 -0.03 0.02 -0.02 -0.07 0.09 -0.08 0.03 13 6 -0.01 -0.01 0.01 -0.04 -0.02 -0.01 0.01 -0.05 0.10 14 6 -0.02 -0.01 0.02 0.02 0.03 -0.05 -0.03 0.06 0.01 15 6 0.01 -0.07 -0.01 -0.02 -0.04 -0.07 -0.01 0.04 -0.02 16 1 0.07 0.08 0.13 -0.01 0.05 -0.10 -0.10 0.08 -0.22 17 1 0.12 -0.16 -0.08 0.18 -0.24 -0.11 -0.18 0.27 0.09 18 1 0.09 0.04 0.03 0.23 0.04 0.02 -0.40 -0.08 0.06 19 1 -0.03 0.00 0.04 0.13 0.29 -0.12 -0.01 -0.03 -0.03 20 1 0.16 -0.31 0.06 0.02 0.03 0.03 0.06 -0.13 0.05 21 1 -0.34 -0.03 -0.15 0.14 -0.02 0.07 -0.07 -0.03 -0.02 22 1 -0.06 -0.05 0.19 -0.04 0.00 -0.04 -0.12 -0.03 0.07 23 1 0.09 -0.12 0.05 -0.04 -0.23 0.01 0.02 -0.13 0.00 24 1 -0.01 -0.01 0.03 0.24 -0.08 0.13 -0.04 0.05 -0.08 25 1 -0.05 -0.03 0.12 -0.11 -0.04 0.24 0.10 0.04 -0.26 26 1 0.06 0.04 0.15 0.16 0.11 0.12 -0.15 -0.31 -0.35 27 1 0.01 0.32 -0.08 0.14 -0.12 -0.14 -0.05 -0.18 0.04 28 1 -0.04 0.02 0.09 -0.05 0.14 0.16 -0.02 0.01 0.05 29 1 0.11 -0.31 -0.07 0.01 0.14 -0.11 0.14 -0.11 -0.14 30 1 0.06 0.02 0.17 -0.11 -0.08 0.26 -0.06 -0.02 0.22 19 20 21 A A A Frequencies -- 795.5065 814.9451 832.4947 Red. masses -- 1.3358 2.0291 1.4385 Frc consts -- 0.4981 0.7940 0.5874 IR Inten -- 16.2287 38.2900 11.2399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 -0.01 0.10 0.02 0.00 -0.01 0.01 2 6 0.02 -0.02 -0.02 -0.07 0.02 0.06 0.00 0.00 -0.02 3 6 0.01 -0.01 0.07 -0.03 -0.09 -0.06 0.00 0.00 0.02 4 6 0.02 0.01 0.08 -0.03 -0.09 -0.06 0.01 0.02 0.01 5 6 0.03 0.03 -0.01 0.04 -0.01 -0.01 0.00 0.00 -0.01 6 6 0.01 0.05 -0.09 -0.02 0.10 -0.04 0.01 -0.02 0.01 7 1 -0.20 -0.25 -0.06 0.16 0.18 0.07 -0.05 -0.02 -0.02 8 1 0.01 0.01 0.14 0.02 -0.02 0.22 0.00 0.00 0.02 9 1 -0.25 0.19 0.25 -0.28 0.13 0.13 0.05 -0.01 -0.01 10 6 0.00 -0.01 -0.02 0.06 -0.01 -0.03 -0.01 0.03 -0.04 11 6 -0.01 0.00 0.01 0.04 -0.07 0.06 0.06 0.06 0.01 12 6 -0.01 0.01 0.00 -0.02 0.04 0.00 0.06 0.04 0.03 13 6 0.00 0.01 -0.01 -0.04 0.03 -0.07 -0.06 -0.04 -0.05 14 6 0.00 -0.01 0.00 0.04 -0.02 -0.03 -0.06 -0.08 -0.01 15 6 0.00 0.00 0.00 0.07 0.03 0.04 -0.03 0.01 0.05 16 1 0.01 -0.01 0.04 0.01 -0.06 -0.03 -0.10 0.09 -0.34 17 1 0.02 -0.03 -0.01 0.01 -0.11 0.05 -0.15 0.13 0.17 18 1 0.04 0.01 -0.01 0.30 0.02 -0.03 0.31 -0.05 -0.02 19 1 -0.01 -0.01 0.02 -0.04 0.05 0.09 0.01 0.34 0.03 20 1 0.13 -0.33 0.08 0.01 -0.16 0.04 -0.02 0.01 -0.02 21 1 -0.11 -0.10 -0.06 -0.16 -0.02 -0.06 -0.03 0.01 -0.02 22 1 0.19 0.12 -0.24 -0.31 -0.13 0.23 0.06 0.02 -0.04 23 1 -0.18 0.17 -0.06 0.10 -0.18 0.02 -0.05 0.05 -0.02 24 1 -0.01 0.00 0.00 0.08 -0.05 -0.09 0.28 -0.26 0.17 25 1 -0.01 -0.01 0.02 -0.11 -0.02 0.23 -0.16 0.07 0.26 26 1 0.02 0.04 0.05 0.10 0.16 0.02 -0.04 -0.05 -0.18 27 1 0.00 0.04 0.00 0.03 -0.16 0.05 -0.19 -0.20 0.22 28 1 0.17 -0.09 -0.15 -0.08 -0.02 0.06 0.05 -0.02 -0.04 29 1 -0.01 -0.02 0.01 -0.10 0.27 0.15 0.14 -0.23 -0.08 30 1 -0.17 -0.17 0.47 -0.03 0.05 0.17 0.04 0.01 -0.09 22 23 24 A A A Frequencies -- 867.9990 891.6486 902.9650 Red. masses -- 1.5423 3.2152 1.5213 Frc consts -- 0.6846 1.5061 0.7308 IR Inten -- 30.7163 10.8506 51.7249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.09 0.00 0.00 0.00 -0.03 -0.02 0.03 2 6 0.00 0.02 -0.09 0.00 0.00 0.00 0.03 0.02 -0.04 3 6 -0.03 -0.04 0.07 0.00 0.00 0.00 -0.03 0.01 0.00 4 6 0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.04 -0.01 5 6 0.08 0.01 -0.06 -0.01 0.00 0.00 0.07 0.00 -0.02 6 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.02 0.04 0.00 7 1 -0.16 0.06 -0.05 0.00 -0.01 0.00 -0.04 0.05 -0.01 8 1 0.03 -0.05 0.35 0.00 0.00 -0.03 0.04 -0.03 0.24 9 1 0.08 0.05 0.05 0.00 -0.01 0.00 -0.02 0.07 0.07 10 6 -0.03 0.00 0.05 -0.01 -0.02 -0.02 0.04 0.01 0.02 11 6 0.01 0.01 -0.01 0.08 0.00 -0.16 0.01 -0.06 0.02 12 6 0.02 -0.02 0.00 -0.08 0.21 0.11 -0.05 0.02 -0.01 13 6 -0.01 0.00 0.03 -0.16 -0.02 0.21 0.04 0.00 0.00 14 6 0.01 0.02 -0.01 0.10 -0.14 -0.07 0.00 -0.02 0.00 15 6 0.05 -0.06 -0.03 0.03 -0.01 -0.01 -0.10 0.10 0.05 16 1 -0.02 0.03 -0.05 0.27 -0.13 -0.28 0.03 -0.05 0.12 17 1 -0.02 0.03 0.01 0.10 0.02 -0.03 0.10 -0.11 -0.08 18 1 -0.07 0.00 0.02 -0.36 -0.24 0.14 -0.03 0.02 -0.01 19 1 -0.01 0.00 0.01 0.08 -0.14 -0.07 0.09 -0.08 -0.12 20 1 -0.19 -0.05 -0.10 0.01 0.00 0.00 -0.10 -0.05 -0.04 21 1 -0.32 0.04 -0.16 0.02 -0.01 0.01 -0.17 0.00 -0.08 22 1 0.03 -0.01 -0.01 0.02 0.01 -0.01 -0.05 -0.05 0.06 23 1 -0.22 0.17 -0.08 0.00 0.00 0.00 -0.08 -0.01 -0.02 24 1 -0.02 0.03 -0.03 0.19 -0.20 -0.28 -0.02 0.00 0.06 25 1 0.00 0.02 -0.01 -0.02 -0.08 -0.08 0.07 -0.06 -0.09 26 1 -0.01 -0.04 -0.07 0.13 0.39 0.11 0.06 0.11 0.14 27 1 0.00 -0.02 0.00 0.08 0.03 -0.14 0.15 -0.07 -0.12 28 1 0.17 -0.12 -0.18 0.00 0.00 0.00 0.01 0.04 0.02 29 1 -0.20 0.31 0.16 0.01 0.00 0.01 0.42 -0.50 -0.37 30 1 0.16 0.12 -0.47 0.00 -0.01 0.02 0.07 0.05 -0.25 25 26 27 A A A Frequencies -- 933.6796 937.6609 942.3734 Red. masses -- 1.8234 1.6733 1.8391 Frc consts -- 0.9365 0.8668 0.9623 IR Inten -- 2.5712 21.9991 5.1187 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 -0.04 -0.02 -0.06 -0.08 -0.03 -0.06 -0.10 2 6 0.01 0.03 -0.05 0.04 -0.01 0.02 0.00 -0.02 0.01 3 6 0.03 -0.12 0.12 -0.04 0.07 0.03 -0.07 0.10 0.02 4 6 0.00 -0.04 -0.05 -0.01 -0.05 -0.06 0.03 0.01 -0.04 5 6 -0.09 0.01 -0.06 0.09 -0.01 0.01 0.12 -0.02 0.02 6 6 -0.03 0.00 0.08 -0.01 0.02 0.04 0.00 -0.04 0.05 7 1 -0.09 0.26 -0.05 0.02 0.24 0.00 -0.01 0.18 -0.02 8 1 -0.07 -0.08 -0.17 0.06 -0.07 0.23 0.08 -0.12 0.29 9 1 0.09 -0.10 -0.15 0.02 -0.01 -0.03 0.06 -0.11 -0.11 10 6 0.00 0.00 0.01 0.02 0.00 -0.01 -0.03 -0.01 -0.02 11 6 0.02 -0.01 0.01 -0.09 -0.01 -0.04 0.08 0.05 0.03 12 6 -0.02 0.00 -0.01 0.03 0.01 0.02 -0.03 -0.01 -0.02 13 6 0.01 0.00 0.00 0.02 0.00 0.02 -0.03 -0.01 -0.01 14 6 0.01 0.00 0.00 -0.08 -0.04 -0.03 0.07 0.04 0.04 15 6 -0.03 0.02 0.01 0.04 -0.01 0.01 -0.03 -0.02 -0.03 16 1 -0.03 0.01 -0.01 0.13 -0.09 0.19 -0.15 0.13 -0.25 17 1 0.02 -0.06 -0.01 0.02 0.22 -0.08 -0.04 -0.20 0.09 18 1 -0.01 0.03 0.00 -0.05 -0.11 0.01 0.04 0.11 0.00 19 1 0.02 -0.06 -0.03 0.03 0.32 -0.05 -0.05 -0.30 0.07 20 1 0.00 0.28 0.02 0.01 0.14 0.03 -0.01 0.16 0.01 21 1 0.01 0.26 0.00 -0.10 0.16 -0.03 -0.12 0.16 -0.04 22 1 0.00 -0.16 0.15 -0.08 -0.17 0.22 0.01 -0.07 0.10 23 1 -0.15 0.27 -0.07 0.01 0.15 0.03 -0.02 0.09 0.03 24 1 -0.04 0.03 -0.01 0.20 -0.17 0.21 -0.20 0.16 -0.18 25 1 0.02 -0.05 -0.01 0.02 0.20 -0.07 -0.04 -0.20 0.09 26 1 0.03 0.04 0.02 -0.10 -0.12 0.03 0.07 0.09 -0.02 27 1 0.04 -0.08 -0.01 0.03 0.30 -0.11 -0.10 -0.24 0.15 28 1 0.30 -0.27 -0.29 -0.07 0.04 0.01 -0.11 0.11 0.08 29 1 0.08 -0.12 -0.08 0.02 0.17 -0.01 -0.12 -0.12 0.09 30 1 -0.07 -0.03 0.41 -0.12 -0.13 0.24 -0.14 -0.13 0.22 28 29 30 A A A Frequencies -- 970.0280 997.0426 1003.7370 Red. masses -- 2.1598 1.6111 2.7109 Frc consts -- 1.1974 0.9437 1.6092 IR Inten -- 17.1105 1.2857 4.6713 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.04 0.01 0.04 0.00 -0.01 -0.03 -0.01 2 6 -0.05 0.02 0.01 0.00 0.01 0.03 -0.02 -0.01 -0.01 3 6 -0.04 -0.09 -0.04 -0.01 -0.04 -0.02 0.01 0.04 0.01 4 6 0.02 0.15 0.03 0.00 0.04 0.00 0.00 -0.02 0.00 5 6 0.10 0.00 0.04 0.03 0.00 0.02 -0.02 0.00 -0.01 6 6 -0.02 -0.16 0.02 -0.02 -0.03 -0.01 0.02 0.01 0.01 7 1 -0.11 -0.09 -0.05 0.01 -0.03 0.00 0.00 0.02 0.00 8 1 0.06 -0.10 0.20 0.02 -0.03 0.05 -0.01 0.04 -0.03 9 1 -0.02 -0.32 -0.30 -0.08 -0.08 -0.08 0.07 0.05 0.05 10 6 -0.01 0.02 0.03 0.05 0.00 -0.06 -0.03 0.03 0.01 11 6 -0.03 -0.09 0.00 0.03 0.07 0.07 -0.08 -0.04 0.14 12 6 0.03 -0.01 0.01 -0.04 0.01 -0.07 0.13 -0.05 -0.15 13 6 -0.01 0.02 -0.02 0.02 0.02 0.07 -0.12 0.15 0.09 14 6 0.02 0.00 -0.03 -0.07 -0.09 0.01 0.12 -0.13 -0.05 15 6 0.01 0.05 0.04 0.03 -0.05 -0.04 -0.02 0.02 -0.01 16 1 0.16 -0.16 0.14 -0.38 0.30 0.06 -0.13 0.03 0.29 17 1 -0.01 0.09 0.00 0.08 -0.10 -0.10 -0.03 0.11 -0.04 18 1 0.06 -0.07 -0.01 -0.22 0.18 0.04 -0.17 0.40 0.05 19 1 -0.05 0.07 0.08 0.18 0.06 -0.27 0.03 -0.08 0.03 20 1 -0.11 0.08 -0.08 -0.04 -0.01 -0.03 0.04 0.01 0.02 21 1 -0.09 0.04 -0.03 -0.01 -0.01 0.00 0.02 0.00 0.00 22 1 -0.09 0.37 -0.30 -0.11 0.13 -0.09 0.08 -0.09 0.06 23 1 -0.13 -0.12 -0.06 -0.01 -0.05 -0.01 0.03 0.04 0.01 24 1 0.09 -0.05 -0.17 0.01 -0.07 0.46 0.17 -0.17 -0.31 25 1 -0.02 0.09 0.01 0.09 -0.01 -0.14 -0.05 0.11 -0.02 26 1 0.01 -0.02 -0.10 0.04 0.09 0.11 0.16 0.08 -0.50 27 1 0.06 0.10 -0.06 0.14 -0.29 -0.08 -0.07 0.08 0.11 28 1 -0.14 -0.15 -0.09 -0.06 -0.06 -0.02 0.04 0.05 0.03 29 1 0.10 -0.02 -0.05 -0.01 0.17 -0.04 0.03 -0.12 -0.03 30 1 -0.22 0.11 0.15 -0.08 0.05 0.05 0.05 -0.05 -0.01 31 32 33 A A A Frequencies -- 1029.9290 1046.8110 1059.0230 Red. masses -- 1.7597 1.2081 1.5206 Frc consts -- 1.0998 0.7800 1.0048 IR Inten -- 14.2161 0.2871 3.8217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.04 0.02 0.01 0.02 -0.01 0.00 0.00 2 6 0.03 0.07 0.00 0.04 0.00 0.00 0.01 0.01 -0.01 3 6 0.09 -0.04 0.04 -0.02 -0.02 0.00 0.01 -0.01 0.01 4 6 -0.08 -0.05 -0.03 0.00 0.02 -0.01 -0.01 0.00 -0.01 5 6 0.03 0.10 0.05 0.00 -0.03 0.01 0.00 0.01 0.01 6 6 0.05 -0.10 -0.03 -0.02 0.02 -0.01 0.00 -0.01 -0.01 7 1 0.17 0.01 0.07 -0.01 0.01 -0.01 0.04 0.00 0.01 8 1 0.02 0.60 0.07 0.00 -0.16 -0.01 0.00 0.07 0.01 9 1 0.13 -0.03 0.01 -0.12 -0.01 -0.02 -0.01 -0.01 0.00 10 6 -0.01 0.01 0.00 0.02 -0.01 0.01 0.01 -0.05 -0.01 11 6 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 0.02 0.08 12 6 0.00 0.00 0.00 0.01 0.02 -0.07 0.01 0.08 -0.09 13 6 -0.01 0.00 0.00 -0.01 -0.04 0.02 0.05 -0.10 0.03 14 6 0.01 0.00 0.01 -0.02 0.01 0.02 -0.05 0.04 0.04 15 6 -0.01 -0.01 -0.01 0.02 0.01 -0.01 -0.02 0.00 -0.05 16 1 0.11 -0.08 -0.08 0.37 -0.26 -0.31 0.01 -0.01 -0.10 17 1 -0.03 -0.05 0.04 -0.03 -0.09 0.03 0.12 0.06 -0.17 18 1 0.01 0.05 0.00 -0.09 0.26 0.02 -0.12 0.17 0.02 19 1 0.06 -0.08 -0.09 0.12 -0.09 -0.19 -0.28 0.20 0.39 20 1 0.01 -0.07 -0.03 0.00 -0.01 0.00 -0.02 -0.02 -0.01 21 1 0.02 -0.09 0.03 0.01 0.01 0.01 0.01 -0.02 0.01 22 1 -0.40 0.10 0.03 -0.02 0.03 -0.02 -0.07 0.03 0.00 23 1 0.18 0.17 0.04 -0.02 0.00 -0.01 0.03 0.04 0.01 24 1 -0.08 0.06 0.10 -0.04 0.03 0.14 0.33 -0.26 -0.52 25 1 -0.01 -0.07 0.02 0.02 -0.21 0.00 0.07 -0.03 -0.07 26 1 0.03 0.03 -0.05 0.01 0.02 0.01 -0.08 -0.06 0.27 27 1 -0.11 0.08 0.11 -0.37 0.29 0.37 0.06 -0.10 -0.01 28 1 0.20 -0.02 -0.04 -0.13 -0.08 -0.04 0.02 -0.01 -0.01 29 1 -0.01 0.00 -0.01 0.13 0.13 -0.14 -0.06 -0.07 0.02 30 1 -0.32 0.10 -0.07 0.03 0.01 0.00 -0.05 0.03 -0.03 34 35 36 A A A Frequencies -- 1065.0144 1107.0260 1118.4258 Red. masses -- 1.8051 1.3888 1.5935 Frc consts -- 1.2063 1.0028 1.1744 IR Inten -- 0.8021 2.0156 5.3743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.09 -0.07 -0.03 0.03 0.03 0.00 0.03 2 6 0.05 0.01 -0.07 -0.09 -0.01 0.00 0.11 0.02 0.08 3 6 -0.06 0.00 0.09 0.00 0.01 -0.01 0.03 -0.03 -0.03 4 6 0.03 0.06 -0.11 0.02 0.00 -0.01 -0.04 -0.04 0.01 5 6 0.00 -0.04 0.12 -0.01 0.03 0.02 0.01 0.04 0.00 6 6 0.02 0.00 -0.11 0.07 -0.04 -0.04 -0.03 -0.01 -0.04 7 1 0.21 0.17 0.02 -0.21 0.18 -0.08 -0.09 0.00 -0.02 8 1 0.01 -0.19 -0.11 0.00 0.05 -0.03 0.00 -0.32 0.01 9 1 -0.42 -0.08 -0.08 -0.21 -0.14 -0.14 -0.15 -0.02 -0.04 10 6 -0.01 0.00 0.01 -0.02 0.04 -0.01 0.04 -0.06 0.00 11 6 0.00 0.01 -0.02 0.03 -0.05 0.02 -0.04 0.06 -0.03 12 6 0.01 -0.01 0.02 -0.02 0.00 -0.02 0.03 0.00 0.02 13 6 -0.01 0.02 -0.01 0.04 -0.01 0.01 -0.06 0.01 -0.01 14 6 0.02 0.00 -0.01 -0.03 0.01 -0.01 0.04 -0.02 0.02 15 6 -0.02 -0.01 0.00 0.03 0.01 0.02 -0.04 -0.02 -0.04 16 1 -0.09 0.08 0.08 0.08 -0.08 -0.05 -0.10 0.10 0.06 17 1 -0.01 0.03 0.01 0.01 -0.08 0.00 -0.01 0.15 -0.02 18 1 0.04 -0.07 -0.01 -0.04 0.01 0.00 0.05 0.05 0.00 19 1 -0.02 -0.02 0.04 0.01 0.07 -0.03 -0.02 -0.10 0.06 20 1 0.30 -0.10 0.13 0.46 0.11 0.24 0.10 0.05 0.04 21 1 0.21 0.06 0.15 0.08 0.28 0.06 -0.03 0.37 0.01 22 1 -0.20 0.06 0.05 0.24 -0.15 0.08 -0.25 0.10 -0.04 23 1 0.11 0.33 0.05 -0.26 -0.17 -0.08 -0.35 -0.28 -0.10 24 1 -0.02 0.02 -0.06 0.04 -0.03 0.04 -0.05 0.03 -0.04 25 1 -0.02 0.06 0.02 0.05 -0.04 -0.06 -0.08 0.02 0.09 26 1 -0.01 -0.02 -0.04 0.06 0.09 -0.02 -0.11 -0.15 0.10 27 1 0.07 -0.04 -0.08 0.02 -0.06 0.02 -0.05 0.15 0.00 28 1 -0.27 -0.25 -0.18 0.30 0.19 0.09 0.31 0.18 0.11 29 1 -0.03 -0.11 0.03 0.05 0.14 -0.03 -0.08 -0.15 0.04 30 1 0.01 0.05 -0.15 -0.03 0.02 -0.12 -0.17 0.14 -0.10 37 38 39 A A A Frequencies -- 1126.9513 1135.1079 1143.4501 Red. masses -- 1.2933 2.4567 1.3623 Frc consts -- 0.9677 1.8650 1.0494 IR Inten -- 3.3504 2.5373 2.7687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.05 0.00 0.01 0.03 0.00 0.01 -0.01 0.00 -0.01 3 6 0.08 -0.02 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 -0.06 0.03 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 5 6 0.03 -0.04 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 6 6 -0.03 0.03 0.04 -0.01 0.01 0.00 0.01 0.00 0.00 7 1 -0.33 0.15 -0.10 -0.03 0.01 -0.01 0.01 0.00 0.00 8 1 0.02 0.45 0.11 0.00 0.03 0.02 0.00 -0.01 -0.01 9 1 -0.42 -0.19 -0.22 -0.07 -0.03 -0.03 0.04 0.02 0.02 10 6 0.02 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.02 0.00 11 6 -0.02 0.03 -0.01 0.09 0.03 -0.05 0.00 -0.03 -0.08 12 6 0.02 0.01 0.01 -0.15 -0.17 0.04 0.01 0.00 0.12 13 6 -0.03 0.00 -0.01 0.09 0.21 0.02 0.01 0.02 -0.04 14 6 0.02 0.00 0.01 0.02 -0.08 -0.08 -0.03 -0.04 0.04 15 6 -0.02 -0.01 -0.02 -0.02 0.00 0.02 0.00 0.01 -0.06 16 1 -0.04 0.04 0.03 0.08 -0.01 -0.20 -0.06 0.03 0.18 17 1 0.00 0.08 -0.02 0.08 -0.15 -0.15 -0.10 0.01 0.20 18 1 0.02 0.03 0.00 -0.10 0.08 0.01 -0.03 0.71 -0.01 19 1 0.00 -0.06 0.01 -0.21 0.36 0.32 -0.08 0.03 0.12 20 1 0.10 0.19 0.10 -0.01 0.02 0.00 0.00 -0.01 0.00 21 1 -0.08 -0.31 -0.07 -0.02 -0.04 -0.01 0.01 -0.01 0.01 22 1 0.27 -0.16 0.05 -0.02 0.01 -0.01 0.03 -0.01 0.01 23 1 0.11 -0.05 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 24 1 -0.03 0.02 0.00 0.10 -0.10 -0.13 0.10 -0.11 -0.03 25 1 -0.04 0.00 0.05 0.13 0.10 -0.15 0.04 -0.50 0.08 26 1 -0.06 -0.08 0.05 -0.10 -0.11 0.26 0.00 -0.01 -0.06 27 1 0.01 0.03 -0.03 -0.36 0.06 0.39 0.08 0.00 -0.13 28 1 -0.14 -0.11 -0.05 0.00 0.00 0.00 -0.03 -0.02 -0.01 29 1 -0.03 -0.06 0.02 0.00 -0.02 0.00 0.06 0.14 -0.14 30 1 0.05 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1156.8417 1167.0257 1178.8234 Red. masses -- 1.2294 1.1770 1.3380 Frc consts -- 0.9693 0.9445 1.0955 IR Inten -- 2.2595 1.2540 0.5568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.02 0.02 -0.01 -0.02 -0.01 0.01 2 6 -0.05 0.00 -0.02 0.03 0.04 0.01 -0.01 0.02 -0.02 3 6 -0.03 0.00 0.01 0.00 -0.04 -0.05 0.05 -0.01 -0.03 4 6 0.03 0.00 -0.01 0.00 -0.01 0.02 -0.07 -0.03 0.10 5 6 -0.01 0.01 0.01 0.00 0.02 0.06 0.01 0.01 -0.08 6 6 0.02 -0.02 0.00 0.03 -0.02 -0.04 0.02 0.00 0.01 7 1 0.05 0.01 0.01 -0.35 0.17 -0.10 -0.14 -0.17 0.03 8 1 0.00 0.06 -0.02 0.00 -0.08 0.00 0.00 -0.37 0.04 9 1 0.09 0.02 0.03 0.26 0.17 0.20 0.02 -0.02 -0.04 10 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 0.02 0.00 11 6 0.02 0.00 0.03 0.00 0.01 0.00 0.01 -0.01 0.01 12 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.08 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 16 1 0.12 -0.08 -0.17 -0.01 0.02 0.00 0.05 -0.04 -0.03 17 1 0.18 0.33 -0.31 -0.01 -0.02 0.01 0.03 0.02 -0.04 18 1 0.03 0.21 -0.01 0.00 -0.04 0.00 0.00 0.04 0.00 19 1 0.11 -0.10 -0.14 -0.02 0.00 0.03 0.01 0.00 -0.02 20 1 0.00 -0.05 -0.01 -0.11 -0.15 -0.10 0.35 0.20 0.21 21 1 0.04 0.00 0.02 0.10 0.23 0.10 -0.11 0.27 -0.08 22 1 0.09 -0.04 0.02 0.37 -0.26 0.14 -0.14 0.12 -0.09 23 1 -0.01 0.02 0.00 0.10 -0.06 0.01 0.55 0.23 0.13 24 1 -0.08 0.07 0.04 -0.01 0.00 0.01 -0.01 0.00 0.01 25 1 -0.10 -0.03 0.08 0.00 0.04 0.00 0.00 -0.02 0.00 26 1 -0.32 -0.43 0.47 0.01 0.02 -0.01 -0.03 -0.04 0.03 27 1 0.13 -0.13 -0.08 -0.02 0.00 0.02 0.04 -0.07 -0.03 28 1 0.01 0.00 -0.01 -0.34 -0.20 -0.10 -0.19 -0.06 0.00 29 1 0.06 0.05 -0.04 -0.03 -0.04 0.02 -0.03 -0.02 0.04 30 1 0.01 -0.02 0.01 -0.33 0.19 -0.06 -0.01 0.00 -0.02 43 44 45 A A A Frequencies -- 1198.2874 1204.1849 1212.8721 Red. masses -- 1.4471 1.4056 1.4154 Frc consts -- 1.2243 1.2009 1.2267 IR Inten -- 1.0494 8.5788 0.8468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.02 2 6 0.03 0.04 0.01 -0.02 -0.01 -0.01 -0.02 -0.04 -0.03 3 6 -0.10 -0.03 0.00 0.02 0.01 0.00 -0.04 0.02 0.00 4 6 0.10 -0.04 0.02 -0.02 0.01 0.00 0.03 -0.06 0.06 5 6 -0.01 0.02 -0.09 0.00 -0.01 0.02 0.00 0.10 -0.01 6 6 0.01 0.01 0.04 0.01 0.00 0.00 -0.03 -0.05 -0.04 7 1 0.34 -0.25 0.09 -0.07 0.05 -0.02 0.17 -0.17 0.10 8 1 0.00 0.15 0.00 0.00 -0.05 -0.01 0.00 0.24 0.02 9 1 0.10 0.03 0.03 0.00 0.00 0.00 -0.30 -0.15 -0.16 10 6 0.02 -0.02 0.00 0.01 0.03 0.00 0.02 -0.07 0.00 11 6 -0.01 0.01 0.00 -0.01 -0.01 0.02 0.00 0.03 -0.02 12 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 13 6 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 14 6 0.02 -0.02 0.02 0.06 -0.08 0.07 0.02 0.02 0.01 15 6 -0.01 0.00 -0.03 -0.02 0.03 -0.12 -0.01 -0.02 0.04 16 1 -0.03 0.03 0.00 0.08 -0.08 -0.12 -0.16 0.13 0.12 17 1 -0.02 0.00 0.01 0.03 0.04 -0.06 0.01 0.02 -0.02 18 1 0.01 -0.08 0.00 0.03 -0.21 0.01 0.04 -0.09 0.00 19 1 -0.07 0.00 0.14 -0.30 0.08 0.56 0.01 -0.02 0.01 20 1 0.38 0.28 0.25 -0.06 -0.06 -0.04 -0.19 -0.05 -0.15 21 1 -0.04 -0.22 -0.10 0.01 0.04 0.02 -0.03 0.45 0.01 22 1 0.12 -0.05 0.00 -0.04 0.02 -0.01 0.19 -0.12 0.05 23 1 -0.20 -0.12 -0.02 0.05 0.05 0.01 0.19 0.06 0.07 24 1 -0.05 0.03 0.06 -0.26 0.16 0.37 0.02 0.00 -0.10 25 1 -0.01 0.06 0.01 -0.03 0.09 0.04 0.00 -0.05 -0.01 26 1 0.01 0.02 0.00 0.02 0.03 -0.03 0.01 0.02 -0.02 27 1 -0.02 0.05 0.02 0.07 -0.01 -0.06 -0.10 0.08 0.09 28 1 -0.24 -0.16 -0.09 0.06 0.04 0.02 -0.08 -0.04 -0.02 29 1 0.05 0.06 -0.10 0.15 0.24 -0.31 0.22 0.27 -0.27 30 1 -0.36 0.20 -0.07 0.11 -0.06 0.01 0.12 -0.05 0.03 46 47 48 A A A Frequencies -- 1219.6953 1227.1244 1231.4109 Red. masses -- 1.1968 1.1676 1.6586 Frc consts -- 1.0490 1.0359 1.4818 IR Inten -- 3.5752 1.1700 1.7077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.02 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 3 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 4 6 -0.01 0.03 -0.02 0.00 0.01 -0.01 0.00 0.00 0.01 5 6 0.00 -0.04 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 6 6 0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.17 0.14 -0.07 -0.09 0.07 -0.03 0.10 -0.08 0.04 8 1 0.00 -0.15 -0.01 0.00 -0.05 0.00 0.00 0.05 0.00 9 1 0.21 0.08 0.08 0.09 0.03 0.03 -0.08 -0.04 -0.04 10 6 0.00 -0.05 0.00 0.01 -0.06 -0.01 -0.01 0.09 0.02 11 6 0.05 -0.01 -0.03 -0.03 0.04 -0.01 0.07 -0.08 -0.04 12 6 0.00 0.02 -0.01 -0.02 -0.03 0.00 -0.05 -0.01 0.02 13 6 -0.02 -0.02 -0.01 0.01 0.03 -0.01 0.00 -0.03 -0.03 14 6 0.01 0.03 0.02 0.02 0.00 0.07 -0.03 -0.02 0.13 15 6 -0.02 -0.02 0.04 -0.01 -0.01 0.00 0.03 0.03 -0.12 16 1 -0.26 0.20 0.30 0.03 -0.02 -0.16 0.01 0.00 0.25 17 1 0.16 0.19 -0.25 -0.24 -0.25 0.34 0.13 0.14 -0.24 18 1 0.07 -0.13 -0.01 0.01 0.08 0.00 0.01 0.13 -0.01 19 1 0.02 -0.07 -0.02 0.12 -0.20 -0.12 0.09 -0.34 -0.12 20 1 0.13 0.01 0.10 0.06 0.00 0.04 -0.06 -0.02 -0.05 21 1 0.03 -0.24 0.01 0.01 -0.09 0.00 -0.01 0.13 0.00 22 1 -0.10 0.07 -0.04 -0.04 0.03 -0.02 0.04 -0.03 0.01 23 1 0.08 0.02 0.02 0.04 0.06 0.00 -0.03 -0.04 0.01 24 1 0.04 -0.01 -0.11 0.18 -0.12 -0.21 0.21 -0.17 0.02 25 1 0.00 -0.12 -0.02 -0.07 0.52 0.03 -0.11 0.53 0.07 26 1 0.02 0.05 -0.02 -0.06 -0.07 0.11 0.03 0.07 0.03 27 1 -0.25 0.12 0.27 0.12 -0.03 -0.16 -0.24 0.00 0.27 28 1 0.13 0.04 0.00 0.04 0.04 0.04 -0.05 -0.04 -0.04 29 1 0.20 0.28 -0.25 0.20 0.26 -0.27 -0.14 -0.14 0.11 30 1 -0.03 0.01 -0.01 0.00 -0.01 0.00 0.06 -0.03 0.02 49 50 51 A A A Frequencies -- 1260.2696 1266.4565 1268.3609 Red. masses -- 1.7391 1.1594 1.1411 Frc consts -- 1.6275 1.0956 1.0816 IR Inten -- 3.2210 56.5709 0.7519 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.02 -0.02 0.00 -0.01 -0.02 0.00 -0.01 2 6 0.00 -0.04 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.11 -0.01 -0.03 0.05 -0.05 -0.01 0.00 0.07 0.03 4 6 0.10 -0.07 0.02 -0.02 0.02 0.00 -0.03 0.01 -0.01 5 6 -0.01 0.13 0.03 0.00 -0.04 -0.01 0.00 -0.03 -0.01 6 6 -0.06 -0.08 -0.04 0.07 -0.04 0.00 0.05 -0.03 0.00 7 1 -0.32 0.31 -0.10 0.11 -0.02 0.04 0.05 0.02 0.03 8 1 -0.01 -0.09 -0.05 0.00 0.00 -0.06 -0.01 -0.06 0.08 9 1 -0.20 0.07 0.19 -0.29 0.18 0.40 -0.22 0.14 0.32 10 6 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 11 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 16 1 0.03 -0.03 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.03 17 1 0.03 -0.02 -0.02 0.02 0.03 -0.04 -0.02 0.01 0.02 18 1 -0.02 0.04 0.00 0.02 -0.02 0.00 -0.01 -0.01 0.00 19 1 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.01 20 1 -0.05 0.32 -0.08 -0.14 0.46 -0.19 -0.10 0.37 -0.14 21 1 0.01 -0.45 -0.01 -0.04 0.07 -0.02 0.07 0.02 0.02 22 1 -0.05 0.06 -0.05 0.06 0.02 -0.06 -0.03 0.04 -0.05 23 1 0.33 0.20 0.08 -0.25 0.33 -0.18 0.15 -0.50 0.19 24 1 -0.01 0.00 0.06 0.02 -0.01 -0.03 0.01 -0.01 -0.02 25 1 -0.01 0.05 0.02 0.01 -0.03 -0.02 0.00 0.00 0.02 26 1 -0.01 -0.01 -0.04 0.01 0.01 0.00 0.01 0.01 0.01 27 1 -0.01 0.02 0.01 0.01 0.00 0.00 0.03 -0.02 -0.03 28 1 0.24 0.19 0.11 -0.24 0.12 0.34 0.19 -0.23 -0.46 29 1 -0.06 -0.10 0.08 0.03 0.06 -0.05 0.02 0.04 -0.03 30 1 -0.10 0.08 -0.01 -0.01 0.01 0.00 0.02 -0.02 0.00 52 53 54 A A A Frequencies -- 1279.2145 1281.0589 1286.3533 Red. masses -- 1.0989 1.0989 1.3262 Frc consts -- 1.0594 1.0625 1.2930 IR Inten -- 17.6721 22.1331 14.3423 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 0.03 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 7 1 -0.02 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.08 -0.02 8 1 0.00 -0.01 -0.02 0.00 0.00 0.02 0.02 -0.03 -0.14 9 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.03 10 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.02 -0.02 11 6 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.02 0.06 12 6 0.01 -0.08 -0.04 0.00 0.00 -0.01 -0.03 -0.06 0.06 13 6 0.00 0.01 0.00 -0.07 -0.02 0.05 -0.01 0.07 -0.02 14 6 -0.01 0.00 0.01 0.00 0.01 0.00 -0.04 0.03 0.06 15 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.02 16 1 0.01 0.00 -0.04 -0.01 0.01 0.02 0.02 -0.05 -0.37 17 1 -0.41 0.55 0.12 -0.09 -0.02 0.08 0.23 0.14 -0.29 18 1 -0.03 -0.08 0.00 0.66 0.16 0.07 0.19 -0.22 0.00 19 1 0.01 -0.01 -0.02 -0.02 0.02 0.02 0.00 -0.28 -0.06 20 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 21 1 -0.02 -0.02 -0.01 0.02 0.00 0.00 -0.15 -0.05 -0.05 22 1 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.05 0.09 23 1 0.02 0.03 0.00 0.01 -0.01 0.01 -0.03 -0.04 0.00 24 1 0.01 -0.01 -0.02 -0.03 0.03 0.02 0.30 -0.20 -0.04 25 1 -0.01 -0.10 0.04 0.21 0.07 -0.67 0.06 -0.25 -0.11 26 1 0.38 0.38 0.43 0.00 -0.01 0.09 0.09 0.11 -0.31 27 1 0.01 0.01 -0.02 -0.02 0.01 0.01 0.21 0.09 -0.17 28 1 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 -0.02 -0.02 29 1 -0.01 -0.02 0.01 -0.02 -0.01 0.02 0.04 0.09 -0.08 30 1 0.02 -0.01 0.00 0.00 0.00 0.00 -0.09 0.06 -0.01 55 56 57 A A A Frequencies -- 1289.3943 1293.7916 1305.4819 Red. masses -- 1.1058 1.2371 1.2896 Frc consts -- 1.0832 1.2201 1.2949 IR Inten -- 24.0775 6.7639 38.2355 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.00 -0.01 -0.04 -0.01 -0.01 2 6 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.02 0.00 3 6 0.01 0.00 0.00 -0.03 -0.03 -0.01 -0.07 -0.03 -0.02 4 6 -0.04 -0.05 0.02 0.07 0.04 0.00 0.03 0.00 0.02 5 6 -0.03 0.01 -0.04 -0.06 -0.03 -0.06 -0.01 -0.07 0.01 6 6 -0.01 0.01 0.00 0.04 0.01 0.02 0.05 0.03 0.02 7 1 0.24 0.44 0.15 -0.28 -0.34 -0.16 0.00 0.16 0.03 8 1 -0.04 -0.05 0.44 -0.06 0.11 0.47 0.01 0.17 -0.19 9 1 0.03 -0.03 -0.06 -0.09 -0.02 -0.01 -0.04 -0.01 -0.02 10 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.01 0.02 11 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.02 -0.06 0.02 12 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 13 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 14 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 15 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 16 1 0.00 -0.01 -0.07 -0.03 0.01 -0.09 -0.37 0.15 -0.38 17 1 0.04 0.04 -0.05 0.02 0.02 -0.03 0.01 0.00 -0.01 18 1 0.02 -0.05 0.00 0.02 -0.04 0.00 -0.02 0.09 0.00 19 1 0.00 -0.06 -0.01 -0.01 -0.05 0.00 0.03 0.07 -0.02 20 1 0.01 -0.07 0.02 -0.08 0.01 -0.07 -0.06 -0.05 -0.04 21 1 0.42 -0.03 0.13 0.50 0.07 0.15 -0.16 0.18 -0.03 22 1 0.24 0.14 -0.44 -0.28 -0.02 0.30 0.04 0.11 -0.18 23 1 -0.04 0.04 -0.02 0.06 0.09 -0.01 0.17 0.03 0.06 24 1 0.06 -0.04 0.00 0.05 -0.03 0.01 -0.06 0.04 -0.02 25 1 0.01 -0.06 0.00 0.01 -0.04 -0.01 -0.01 0.08 0.02 26 1 0.02 0.03 -0.05 0.01 0.02 -0.04 0.01 0.02 -0.01 27 1 0.04 0.02 -0.03 0.03 0.08 -0.03 0.12 0.58 -0.07 28 1 -0.04 0.01 0.04 0.06 0.06 0.06 0.14 0.05 0.00 29 1 0.00 0.00 -0.01 -0.02 -0.03 0.02 -0.05 -0.11 0.07 30 1 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 -0.02 0.00 58 59 60 A A A Frequencies -- 1307.1664 1312.1354 1316.5854 Red. masses -- 1.3273 1.3640 1.4285 Frc consts -- 1.3362 1.3836 1.4589 IR Inten -- 18.4694 9.4765 8.6616 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 -0.05 0.03 -0.01 -0.06 0.00 -0.02 2 6 0.00 -0.03 0.00 -0.01 0.05 0.01 0.03 0.05 0.02 3 6 0.06 0.02 0.02 0.05 0.02 0.01 -0.01 0.01 -0.01 4 6 -0.04 0.01 -0.02 0.03 -0.05 0.00 0.09 -0.07 0.04 5 6 0.01 0.06 0.00 0.00 0.09 0.01 -0.03 -0.02 0.00 6 6 -0.05 -0.02 -0.02 -0.03 -0.07 -0.03 0.03 0.00 0.01 7 1 0.05 -0.15 -0.01 -0.11 0.04 -0.05 -0.22 0.23 -0.06 8 1 -0.01 -0.16 0.15 0.00 -0.11 0.03 0.00 0.17 -0.13 9 1 0.02 0.00 0.00 0.11 0.02 0.04 -0.01 -0.02 -0.02 10 6 -0.04 0.03 -0.01 0.02 -0.01 0.01 0.01 -0.02 -0.01 11 6 0.02 -0.04 0.02 0.02 -0.04 0.00 -0.03 0.06 0.00 12 6 -0.03 -0.01 0.03 0.01 0.02 -0.01 -0.01 -0.02 0.03 13 6 0.01 -0.06 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 14 6 0.02 -0.04 0.03 0.00 0.02 -0.03 -0.01 -0.04 0.07 15 6 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 -0.02 16 1 -0.16 0.05 -0.20 -0.22 0.10 -0.12 0.21 -0.09 0.08 17 1 0.07 0.09 -0.12 -0.04 -0.07 0.07 0.10 0.07 -0.14 18 1 -0.01 0.21 -0.01 -0.02 -0.03 0.00 0.07 -0.03 0.00 19 1 0.21 0.43 -0.14 -0.10 -0.17 0.08 0.19 0.30 -0.15 20 1 0.04 0.04 0.03 0.12 0.07 0.06 -0.01 -0.04 -0.01 21 1 0.12 -0.16 0.02 0.04 -0.15 0.01 -0.08 0.10 -0.01 22 1 0.02 -0.12 0.15 -0.11 0.00 0.05 -0.23 0.20 -0.16 23 1 -0.11 -0.03 -0.03 -0.24 -0.11 -0.07 -0.10 -0.08 -0.03 24 1 -0.36 0.19 -0.31 0.13 -0.06 0.15 -0.21 0.08 -0.30 25 1 -0.03 0.21 0.02 0.00 -0.04 0.01 0.01 -0.03 -0.04 26 1 0.08 0.11 -0.08 -0.06 -0.07 0.08 0.06 0.08 -0.17 27 1 0.10 0.21 -0.06 0.02 0.29 0.00 -0.02 -0.27 -0.01 28 1 -0.09 -0.04 0.00 -0.35 -0.17 -0.05 -0.21 -0.08 -0.03 29 1 0.05 0.09 -0.06 -0.04 -0.06 0.05 0.00 0.01 -0.02 30 1 -0.05 0.04 -0.01 0.52 -0.28 0.09 0.27 -0.16 0.05 61 62 63 A A A Frequencies -- 1332.4790 1338.1014 1342.3111 Red. masses -- 1.6302 1.7617 1.8922 Frc consts -- 1.7053 1.8584 2.0088 IR Inten -- 3.9743 20.2741 6.9081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.02 -0.04 -0.01 -0.11 -0.01 -0.04 2 6 -0.01 0.01 0.00 0.02 -0.04 0.00 0.01 0.07 0.02 3 6 -0.03 -0.03 -0.01 0.05 0.06 0.01 -0.04 -0.06 -0.01 4 6 -0.04 0.04 -0.01 0.05 -0.07 0.02 -0.05 0.02 -0.02 5 6 0.01 0.02 0.01 -0.04 0.04 -0.02 -0.02 0.11 0.00 6 6 0.00 -0.02 -0.01 0.10 0.07 0.07 0.16 0.01 0.07 7 1 0.12 -0.09 0.04 -0.16 0.12 -0.05 0.15 -0.11 0.04 8 1 0.01 -0.10 0.02 -0.02 -0.17 -0.10 -0.01 -0.52 -0.09 9 1 0.03 0.01 0.02 -0.30 -0.18 -0.23 -0.26 -0.21 -0.23 10 6 0.03 0.02 0.02 -0.08 0.08 -0.02 0.05 -0.05 0.01 11 6 0.01 -0.03 -0.01 0.04 -0.08 0.00 -0.03 0.06 0.00 12 6 0.04 0.03 -0.05 0.03 0.03 -0.05 -0.02 -0.02 0.03 13 6 -0.02 0.10 0.00 0.00 0.03 0.01 0.00 -0.02 0.00 14 6 -0.04 -0.06 0.13 0.00 0.00 0.01 0.01 0.00 -0.02 15 6 0.02 0.03 -0.09 -0.01 -0.03 0.01 -0.01 0.01 0.00 16 1 -0.05 0.02 0.05 -0.10 0.03 0.02 0.07 -0.02 -0.01 17 1 -0.09 -0.18 0.18 -0.09 -0.10 0.14 0.06 0.07 -0.09 18 1 0.07 -0.46 0.00 -0.02 -0.14 0.00 0.01 0.10 0.00 19 1 0.22 0.21 -0.20 0.01 -0.02 -0.02 -0.02 0.00 0.02 20 1 0.03 0.02 0.01 -0.25 -0.17 -0.14 -0.21 -0.15 -0.13 21 1 0.01 -0.06 0.00 -0.03 -0.14 -0.01 -0.01 -0.35 -0.03 22 1 0.17 -0.11 0.06 -0.25 0.13 -0.05 0.24 -0.18 0.09 23 1 0.09 0.04 0.03 -0.15 -0.08 -0.04 0.06 0.02 0.02 24 1 -0.10 -0.03 -0.31 0.03 -0.02 -0.04 -0.01 0.01 0.03 25 1 0.05 -0.37 0.00 0.01 -0.10 0.03 -0.01 0.08 -0.01 26 1 -0.16 -0.21 0.17 -0.10 -0.14 0.21 0.07 0.09 -0.14 27 1 -0.05 0.09 0.04 0.02 0.05 0.01 -0.01 -0.05 -0.01 28 1 0.14 0.05 0.01 -0.24 -0.10 -0.03 0.12 0.03 0.01 29 1 -0.07 -0.10 0.06 0.06 0.15 -0.09 -0.03 -0.07 0.04 30 1 0.09 -0.05 0.02 -0.36 0.18 -0.07 0.12 -0.11 0.02 64 65 66 A A A Frequencies -- 1403.6146 1616.5853 1754.8264 Red. masses -- 4.2015 9.3459 9.7847 Frc consts -- 4.8769 14.3902 17.7527 IR Inten -- 18.9005 2.1777 2.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.02 0.00 0.38 -0.48 0.00 2 6 0.28 0.15 0.13 -0.15 -0.03 -0.03 -0.31 0.56 0.03 3 6 -0.13 -0.12 -0.06 -0.01 0.01 0.00 0.00 -0.07 -0.01 4 6 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 5 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.05 -0.01 -0.02 0.01 -0.01 0.00 -0.06 0.03 -0.01 7 1 0.09 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.04 0.02 0.00 0.00 0.00 0.00 0.04 0.01 9 1 0.02 0.01 0.00 0.00 0.00 0.01 -0.20 -0.07 -0.01 10 6 -0.22 0.19 -0.09 0.50 0.42 0.04 0.02 -0.03 0.01 11 6 0.05 -0.09 0.03 -0.04 0.00 -0.03 0.02 0.00 0.00 12 6 0.01 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.02 0.03 -0.03 0.03 0.03 -0.01 0.00 0.00 0.00 15 6 -0.08 -0.13 0.07 -0.34 -0.43 0.05 0.01 0.02 -0.01 16 1 0.06 -0.07 0.02 0.23 -0.09 -0.04 -0.01 0.01 0.00 17 1 -0.03 -0.02 0.04 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.03 0.01 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 19 1 -0.05 -0.05 0.05 -0.03 -0.03 0.04 0.00 0.00 0.00 20 1 0.02 0.00 0.03 0.01 0.00 0.00 -0.10 -0.01 -0.11 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.21 -0.10 -0.01 0.00 0.00 0.00 0.04 -0.01 0.00 23 1 0.15 -0.03 0.06 -0.01 0.01 -0.01 -0.11 -0.09 0.01 24 1 0.04 -0.01 -0.07 0.00 -0.05 -0.26 0.00 0.00 0.01 25 1 -0.01 0.01 0.02 0.00 0.02 0.00 0.00 0.00 0.00 26 1 -0.03 -0.06 0.13 0.00 0.01 -0.02 0.00 0.00 0.00 27 1 0.08 -0.17 -0.05 -0.05 0.15 0.04 0.01 -0.01 0.02 28 1 0.25 0.08 0.00 -0.03 0.00 0.00 -0.15 -0.11 -0.13 29 1 0.10 0.35 -0.23 -0.24 0.07 -0.08 -0.01 0.00 0.03 30 1 0.45 -0.25 0.08 -0.03 0.02 0.02 -0.14 -0.17 -0.07 67 68 69 A A A Frequencies -- 2660.0219 2662.4335 2663.0344 Red. masses -- 1.0804 1.0795 1.0796 Frc consts -- 4.5043 4.5086 4.5111 IR Inten -- 12.0299 2.4987 25.1148 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 0.06 0.00 0.01 -0.02 0.00 0.01 -0.02 4 6 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.02 6 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.02 0.03 -0.05 7 1 -0.11 -0.04 0.28 0.05 0.02 -0.13 0.01 0.00 -0.02 8 1 0.07 0.00 0.01 -0.14 0.00 -0.02 0.26 0.00 0.03 9 1 0.01 -0.05 0.03 -0.04 0.20 -0.11 0.09 -0.43 0.24 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 12 6 0.02 0.00 0.01 0.04 -0.01 0.02 0.02 0.00 0.01 13 6 -0.01 0.00 -0.01 -0.02 0.00 -0.04 -0.01 0.00 -0.02 14 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 0.18 -0.03 0.06 0.11 -0.02 0.01 0.01 0.00 17 1 -0.13 -0.07 -0.14 -0.30 -0.16 -0.32 -0.13 -0.07 -0.13 18 1 -0.01 0.00 0.11 -0.04 -0.01 0.35 -0.02 0.00 0.16 19 1 -0.02 0.00 -0.02 -0.10 0.02 -0.08 -0.05 0.01 -0.04 20 1 -0.04 0.01 0.06 0.16 -0.04 -0.22 -0.34 0.09 0.47 21 1 0.03 0.01 -0.10 -0.06 -0.01 0.18 0.09 0.03 -0.31 22 1 0.09 0.18 0.10 -0.04 -0.08 -0.05 -0.01 -0.02 -0.01 23 1 0.21 -0.13 -0.51 -0.06 0.04 0.14 -0.07 0.05 0.18 24 1 -0.01 -0.02 0.00 -0.05 -0.08 0.01 -0.02 -0.04 0.01 25 1 0.13 0.01 0.04 0.38 0.05 0.12 0.17 0.02 0.06 26 1 -0.12 0.11 0.01 -0.29 0.26 0.03 -0.12 0.11 0.01 27 1 0.10 -0.01 0.11 0.12 -0.01 0.12 0.03 0.00 0.03 28 1 -0.18 0.47 -0.31 0.05 -0.12 0.08 0.06 -0.17 0.11 29 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 30 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 70 71 72 A A A Frequencies -- 2673.9519 2676.5820 2683.7714 Red. masses -- 1.0846 1.0855 1.0892 Frc consts -- 4.5692 4.5817 4.6224 IR Inten -- 3.5587 8.0843 34.6844 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 -0.01 0.03 0.00 0.00 -0.01 4 6 0.00 -0.01 -0.02 0.00 0.02 0.05 0.00 0.01 0.01 5 6 -0.01 0.00 0.01 0.03 0.00 -0.02 -0.02 0.00 0.01 6 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.00 -0.01 0.01 7 1 -0.09 -0.03 0.21 0.17 0.05 -0.41 0.03 0.01 -0.07 8 1 0.09 0.00 0.01 -0.31 0.01 -0.03 0.22 0.00 0.02 9 1 -0.02 0.08 -0.05 0.04 -0.22 0.13 -0.02 0.10 -0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 0.03 0.02 0.01 0.00 0.00 -0.04 -0.03 -0.02 12 6 -0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.01 -0.02 13 6 -0.03 0.00 -0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 14 6 0.02 0.01 0.01 0.01 0.01 0.00 0.03 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.21 -0.37 0.06 -0.03 -0.05 0.01 0.25 0.44 -0.07 17 1 0.15 0.08 0.15 0.10 0.05 0.10 0.20 0.11 0.22 18 1 -0.04 -0.01 0.37 -0.01 0.00 0.15 -0.01 0.00 0.10 19 1 -0.22 0.05 -0.17 -0.11 0.02 -0.09 -0.25 0.05 -0.19 20 1 0.06 -0.02 -0.08 -0.14 0.04 0.20 0.05 -0.02 -0.08 21 1 0.03 0.01 -0.11 -0.10 -0.02 0.35 0.05 0.01 -0.19 22 1 0.08 0.16 0.09 -0.16 -0.33 -0.19 -0.04 -0.08 -0.05 23 1 0.01 -0.01 -0.04 0.08 -0.05 -0.19 -0.03 0.02 0.09 24 1 -0.11 -0.19 0.02 -0.06 -0.10 0.01 -0.14 -0.23 0.03 25 1 0.36 0.05 0.11 0.14 0.02 0.04 0.08 0.01 0.03 26 1 0.15 -0.13 -0.01 0.11 -0.10 -0.01 0.27 -0.25 -0.02 27 1 -0.28 0.03 -0.29 -0.07 0.01 -0.07 0.28 -0.03 0.30 28 1 0.01 -0.03 0.02 -0.09 0.23 -0.15 0.01 0.00 0.00 29 1 0.04 0.01 0.04 0.02 0.00 0.02 0.03 0.01 0.02 30 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 2686.0311 2690.6029 2732.8925 Red. masses -- 1.0893 1.0900 1.0477 Frc consts -- 4.6304 4.6491 4.6102 IR Inten -- 58.7255 59.8685 62.1888 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 -0.01 0.00 3 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.03 -0.04 -0.02 4 6 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.14 0.05 -0.33 -0.01 -0.01 0.03 0.00 0.00 -0.01 8 1 0.49 -0.01 0.05 -0.05 0.00 0.00 -0.05 0.00 0.00 9 1 -0.04 0.19 -0.11 0.00 -0.02 0.01 -0.01 0.08 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.01 12 6 0.01 0.00 0.00 -0.03 0.01 -0.01 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 -0.02 0.00 -0.04 0.00 0.00 0.00 14 6 -0.01 -0.01 -0.01 -0.05 -0.03 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 1 -0.08 -0.15 0.02 0.07 0.13 -0.02 0.06 0.10 -0.01 17 1 -0.04 -0.02 -0.05 0.12 0.07 0.13 0.08 0.03 0.07 18 1 0.00 0.00 0.03 -0.04 -0.01 0.42 0.00 0.00 -0.03 19 1 0.12 -0.03 0.09 0.42 -0.09 0.32 -0.01 0.00 0.00 20 1 0.10 -0.03 -0.14 -0.01 0.00 0.01 -0.05 0.01 0.07 21 1 0.11 0.03 -0.39 -0.01 0.00 0.03 0.01 0.00 -0.02 22 1 -0.17 -0.36 -0.21 0.02 0.04 0.02 0.04 0.09 0.06 23 1 0.05 -0.03 -0.12 -0.02 0.01 0.04 -0.23 0.12 0.64 24 1 0.07 0.11 -0.01 0.26 0.44 -0.05 0.01 0.02 0.00 25 1 0.02 0.00 0.01 0.29 0.03 0.08 0.03 0.00 0.01 26 1 -0.06 0.06 0.01 0.19 -0.17 -0.02 -0.12 0.10 0.00 27 1 -0.11 0.01 -0.12 0.07 -0.01 0.07 -0.14 0.00 -0.15 28 1 -0.06 0.16 -0.11 0.01 -0.03 0.02 -0.17 0.48 -0.36 29 1 -0.02 0.00 -0.01 -0.09 -0.02 -0.09 0.03 0.01 0.03 30 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.03 0.01 76 77 78 A A A Frequencies -- 2737.4431 2737.6002 2739.0674 Red. masses -- 1.0477 1.0489 1.0484 Frc consts -- 4.6256 4.6317 4.6345 IR Inten -- 14.3008 30.9175 39.5020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 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 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 7 1 0.01 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 0.01 8 1 -0.02 0.00 0.00 -0.09 0.00 -0.01 -0.01 0.00 0.00 9 1 -0.02 0.17 -0.11 -0.08 0.56 -0.36 0.01 -0.05 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.04 0.03 0.00 -0.01 -0.01 0.01 0.01 0.00 13 6 0.00 0.01 0.00 0.01 0.00 0.00 0.05 0.01 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 -0.05 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 17 1 -0.45 -0.19 -0.43 0.12 0.05 0.11 -0.05 -0.03 -0.05 18 1 0.00 0.00 -0.06 0.00 0.00 0.10 -0.02 -0.01 0.68 19 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 -0.02 20 1 -0.10 0.02 0.15 -0.35 0.06 0.52 0.03 -0.01 -0.05 21 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.02 22 1 0.01 0.03 0.02 0.00 0.01 0.01 0.00 -0.01 0.00 23 1 -0.04 0.02 0.10 0.04 -0.02 -0.11 -0.02 0.01 0.05 24 1 -0.02 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.04 0.00 25 1 -0.01 0.00 0.00 -0.07 -0.01 -0.03 -0.65 -0.08 -0.25 26 1 0.52 -0.43 -0.02 -0.14 0.11 0.00 0.00 0.00 0.00 27 1 -0.02 0.00 -0.02 0.03 0.00 0.03 0.02 0.00 0.02 28 1 -0.03 0.08 -0.06 0.03 -0.08 0.06 -0.01 0.04 -0.03 29 1 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.03 0.01 0.03 30 1 -0.02 -0.03 -0.01 -0.08 -0.16 -0.07 0.04 0.08 0.03 79 80 81 A A A Frequencies -- 2743.8245 2744.0763 2747.5000 Red. masses -- 1.0477 1.0655 1.0521 Frc consts -- 4.6474 4.7270 4.6793 IR Inten -- 24.6178 83.0211 38.5564 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.05 0.02 0.01 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 4 6 0.03 0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 5 6 0.02 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 1 -0.17 -0.03 0.46 0.04 0.01 -0.11 0.04 0.01 -0.11 8 1 -0.44 0.01 -0.02 0.23 0.00 0.01 -0.09 0.00 0.00 9 1 0.01 -0.04 0.03 0.02 -0.10 0.07 0.01 -0.06 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 15 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.01 0.00 0.01 16 1 0.02 0.03 0.00 0.04 0.06 -0.01 -0.29 -0.47 0.04 17 1 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 0.05 0.02 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 19 1 -0.02 0.00 -0.02 -0.12 0.01 -0.08 0.11 -0.01 0.08 20 1 0.03 -0.01 -0.05 0.04 0.00 -0.05 0.04 -0.01 -0.05 21 1 0.13 0.02 -0.34 -0.07 -0.01 0.19 0.04 0.01 -0.10 22 1 -0.19 -0.43 -0.29 0.05 0.12 0.08 0.04 0.09 0.06 23 1 -0.02 0.01 0.05 0.00 0.00 0.00 -0.04 0.02 0.11 24 1 0.03 0.04 0.00 0.13 0.20 -0.02 -0.11 -0.16 0.01 25 1 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.02 0.00 0.01 26 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 27 1 -0.02 0.00 -0.02 -0.05 0.00 -0.05 0.43 -0.01 0.43 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.14 -0.10 29 1 0.06 0.01 0.05 0.26 0.05 0.25 -0.17 -0.03 -0.17 30 1 -0.13 -0.27 -0.11 -0.31 -0.66 -0.26 -0.12 -0.26 -0.10 82 83 84 A A A Frequencies -- 2747.9450 2750.6652 2759.6732 Red. masses -- 1.0540 1.0537 1.0656 Frc consts -- 4.6893 4.6974 4.7813 IR Inten -- 37.0565 56.2986 86.1982 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.01 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.17 -0.04 0.44 0.01 0.00 -0.04 0.00 0.00 0.01 8 1 0.48 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 9 1 0.00 0.02 -0.02 0.01 -0.06 0.04 0.00 0.02 -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 0.01 -0.01 0.01 -0.02 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 0.01 0.00 0.00 0.04 -0.02 -0.01 0.03 -0.03 15 6 0.01 0.00 0.00 0.03 0.01 0.02 -0.04 -0.01 -0.04 16 1 -0.06 -0.10 0.01 0.16 0.25 -0.02 -0.02 -0.04 0.00 17 1 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 19 1 0.04 -0.01 0.03 0.33 -0.04 0.24 0.40 -0.06 0.30 20 1 -0.05 0.01 0.07 0.03 0.00 -0.05 -0.01 0.00 0.01 21 1 -0.19 -0.04 0.53 -0.01 0.00 0.02 0.00 0.00 0.00 22 1 -0.13 -0.30 -0.20 0.02 0.03 0.02 0.00 -0.01 -0.01 23 1 -0.04 0.02 0.11 0.01 0.00 -0.03 0.00 0.00 -0.01 24 1 -0.04 -0.06 0.01 -0.29 -0.45 0.03 -0.22 -0.33 0.02 25 1 0.00 0.00 0.00 -0.03 0.00 -0.01 0.06 0.01 0.02 26 1 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 27 1 0.09 0.00 0.09 -0.25 0.00 -0.25 0.06 0.00 0.06 28 1 -0.01 0.05 -0.04 0.02 -0.04 0.03 0.00 0.00 0.00 29 1 -0.08 -0.02 -0.08 -0.31 -0.06 -0.30 0.53 0.11 0.52 30 1 0.01 0.02 0.01 -0.14 -0.29 -0.11 0.05 0.09 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 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 -- 992.807762959.804213371.60772 X 1.00000 -0.00160 -0.00121 Y 0.00159 0.99995 -0.00985 Z 0.00122 0.00984 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08724 0.02926 0.02569 Rotational constants (GHZ): 1.81782 0.60975 0.53528 Zero-point vibrational energy 664672.6 (Joules/Mol) 158.86057 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.82 89.15 158.58 185.69 247.55 (Kelvin) 306.05 360.79 376.03 492.35 592.46 627.67 667.24 714.57 725.74 801.27 889.18 967.71 1117.07 1144.56 1172.52 1197.77 1248.86 1282.88 1299.16 1343.36 1349.08 1355.86 1395.65 1434.52 1444.15 1481.84 1506.13 1523.70 1532.32 1592.76 1609.16 1621.43 1633.16 1645.17 1664.44 1679.09 1696.06 1724.07 1732.55 1745.05 1754.87 1765.56 1771.72 1813.24 1822.15 1824.89 1840.50 1843.16 1850.77 1855.15 1861.48 1878.29 1880.72 1887.87 1894.27 1917.14 1925.23 1931.28 2019.49 2325.90 2524.80 3827.17 3830.64 3831.51 3847.22 3851.00 3861.34 3864.59 3871.17 3932.02 3938.57 3938.79 3940.90 3947.75 3948.11 3953.03 3953.68 3957.59 3970.55 Zero-point correction= 0.253160 (Hartree/Particle) Thermal correction to Energy= 0.264567 Thermal correction to Enthalpy= 0.265512 Thermal correction to Gibbs Free Energy= 0.215504 Sum of electronic and zero-point Energies= 0.319086 Sum of electronic and thermal Energies= 0.330493 Sum of electronic and thermal Enthalpies= 0.331437 Sum of electronic and thermal Free Energies= 0.281429 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 166.019 45.764 105.251 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.672 Vibrational 164.241 39.802 33.420 Vibration 1 0.594 1.982 5.355 Vibration 2 0.597 1.972 4.394 Vibration 3 0.606 1.941 3.265 Vibration 4 0.612 1.924 2.960 Vibration 5 0.626 1.877 2.413 Vibration 6 0.644 1.822 2.020 Vibration 7 0.663 1.761 1.725 Vibration 8 0.669 1.743 1.653 Vibration 9 0.721 1.591 1.202 Vibration 10 0.776 1.445 0.920 Vibration 11 0.797 1.391 0.838 Vibration 12 0.821 1.330 0.755 Vibration 13 0.852 1.257 0.667 Vibration 14 0.860 1.240 0.647 Vibration 15 0.912 1.125 0.530 Vibration 16 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.750677D-99 -99.124547 -228.242704 Total V=0 0.209374D+18 17.320924 39.882901 Vib (Bot) 0.820975-113 -113.085670 -260.389378 Vib (Bot) 1 0.543114D+01 0.734891 1.692150 Vib (Bot) 2 0.333194D+01 0.522697 1.203553 Vib (Bot) 3 0.185811D+01 0.269072 0.619560 Vib (Bot) 4 0.157998D+01 0.198652 0.457413 Vib (Bot) 5 0.117050D+01 0.068372 0.157433 Vib (Bot) 6 0.932698D+00 -0.030259 -0.069674 Vib (Bot) 7 0.778023D+00 -0.109008 -0.250999 Vib (Bot) 8 0.742678D+00 -0.129199 -0.297492 Vib (Bot) 9 0.541859D+00 -0.266113 -0.612749 Vib (Bot) 10 0.429081D+00 -0.367461 -0.846110 Vib (Bot) 11 0.397442D+00 -0.400726 -0.922706 Vib (Bot) 12 0.365624D+00 -0.436965 -1.006149 Vib (Bot) 13 0.331907D+00 -0.478983 -1.102900 Vib (Bot) 14 0.324548D+00 -0.488721 -1.125322 Vib (Bot) 15 0.279919D+00 -0.552968 -1.273256 Vib (Bot) 16 0.237128D+00 -0.625016 -1.439154 Vib (V=0) 0.228982D+04 3.359801 7.736227 Vib (V=0) 1 0.595411D+01 0.774817 1.784082 Vib (V=0) 2 0.386924D+01 0.587626 1.353059 Vib (V=0) 3 0.242421D+01 0.384570 0.885505 Vib (V=0) 4 0.215721D+01 0.333892 0.768815 Vib (V=0) 5 0.177282D+01 0.248665 0.572573 Vib (V=0) 6 0.155827D+01 0.192641 0.443573 Vib (V=0) 7 0.142483D+01 0.153765 0.354056 Vib (V=0) 8 0.139531D+01 0.144669 0.333113 Vib (V=0) 9 0.123730D+01 0.092475 0.212932 Vib (V=0) 10 0.115887D+01 0.064035 0.147446 Vib (V=0) 11 0.113872D+01 0.056416 0.129903 Vib (V=0) 12 0.111942D+01 0.048993 0.112811 Vib (V=0) 13 0.110014D+01 0.041446 0.095433 Vib (V=0) 14 0.109610D+01 0.039849 0.091756 Vib (V=0) 15 0.107302D+01 0.030609 0.070479 Vib (V=0) 16 0.105338D+01 0.022585 0.052004 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.112675D+07 6.051829 13.934851 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001883 -0.000008869 -0.000007821 2 6 0.000004810 0.000009992 -0.000000613 3 6 -0.000007401 -0.000011776 0.000020522 4 6 0.000002542 -0.000008795 -0.000001969 5 6 -0.000002572 0.000001477 -0.000008715 6 6 0.000002129 0.000007362 0.000003276 7 1 0.000001061 0.000000529 -0.000000144 8 1 0.000000544 -0.000000310 -0.000003215 9 1 -0.000000599 0.000000703 0.000002136 10 6 -0.000003119 0.000013058 0.000010034 11 6 0.000007534 -0.000008935 -0.000005014 12 6 0.000002410 -0.000000647 0.000002340 13 6 0.000003169 -0.000004356 -0.000002287 14 6 -0.000002655 0.000006306 0.000007260 15 6 -0.000003725 -0.000008038 -0.000002276 16 1 -0.000001041 0.000000026 0.000003492 17 1 -0.000000566 0.000000003 -0.000003446 18 1 0.000000520 -0.000000669 -0.000001159 19 1 -0.000001035 0.000001898 -0.000001633 20 1 -0.000001177 -0.000000812 0.000001753 21 1 -0.000001112 -0.000000918 0.000001232 22 1 0.000001764 0.000001563 0.000005045 23 1 0.000003150 0.000001872 -0.000008613 24 1 -0.000001622 -0.000001537 -0.000000515 25 1 0.000001046 -0.000000704 -0.000000095 26 1 -0.000000020 0.000000533 -0.000001826 27 1 -0.000002926 0.000001378 -0.000002253 28 1 -0.000003590 0.000009732 -0.000006912 29 1 -0.000000140 0.000001250 -0.000000740 30 1 0.000000737 -0.000001316 0.000002155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020522 RMS 0.000004905 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012377 RMS 0.000002338 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 --- 0.00107 0.00139 0.00302 0.00370 0.00604 Eigenvalues --- 0.00645 0.01283 0.01464 0.01588 0.01637 Eigenvalues --- 0.02153 0.02541 0.02670 0.03017 0.03028 Eigenvalues --- 0.03050 0.03094 0.03242 0.03369 0.03404 Eigenvalues --- 0.03474 0.03622 0.03852 0.03928 0.04522 Eigenvalues --- 0.05145 0.05365 0.05524 0.05545 0.05949 Eigenvalues --- 0.05963 0.06455 0.06611 0.06820 0.06928 Eigenvalues --- 0.07369 0.07675 0.07700 0.07807 0.07958 Eigenvalues --- 0.09202 0.09284 0.09514 0.09957 0.10560 Eigenvalues --- 0.11243 0.12925 0.14575 0.14830 0.15342 Eigenvalues --- 0.15891 0.17014 0.21052 0.23454 0.23846 Eigenvalues --- 0.24464 0.24974 0.25279 0.25304 0.25319 Eigenvalues --- 0.25340 0.25459 0.25484 0.25528 0.25667 Eigenvalues --- 0.26122 0.26352 0.26901 0.27189 0.27498 Eigenvalues --- 0.27533 0.28062 0.31152 0.32112 0.33256 Eigenvalues --- 0.35330 0.36536 0.37602 0.39396 0.41563 Eigenvalues --- 0.43695 0.44751 0.60272 0.70181 Angle between quadratic step and forces= 74.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038449 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55128 0.00001 0.00000 0.00001 0.00001 2.55129 R2 2.82923 0.00000 0.00000 -0.00001 -0.00001 2.82923 R3 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R4 2.85026 0.00000 0.00000 -0.00002 -0.00002 2.85025 R5 2.75585 0.00000 0.00000 0.00001 0.00001 2.75586 R6 2.90195 0.00000 0.00000 0.00001 0.00001 2.90196 R7 2.09748 -0.00001 0.00000 -0.00005 -0.00005 2.09743 R8 2.09555 0.00001 0.00000 0.00006 0.00006 2.09561 R9 2.89794 -0.00001 0.00000 -0.00002 -0.00002 2.89792 R10 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 R11 2.08785 0.00000 0.00000 0.00003 0.00003 2.08788 R12 2.90283 -0.00001 0.00000 -0.00003 -0.00003 2.90281 R13 2.08751 0.00000 0.00000 0.00001 0.00001 2.08752 R14 2.09161 0.00000 0.00000 0.00001 0.00001 2.09162 R15 2.09477 0.00000 0.00000 0.00001 0.00001 2.09478 R16 2.10007 0.00000 0.00000 -0.00001 -0.00001 2.10006 R17 2.83798 -0.00001 0.00000 -0.00005 -0.00005 2.83793 R18 2.60431 0.00001 0.00000 0.00002 0.00002 2.60432 R19 2.97925 0.00000 0.00000 0.00001 0.00001 2.97926 R20 2.08055 0.00000 0.00000 0.00001 0.00001 2.08056 R21 2.08464 0.00000 0.00000 0.00001 0.00001 2.08465 R22 2.94309 0.00000 0.00000 0.00000 0.00000 2.94309 R23 2.09002 0.00000 0.00000 -0.00001 -0.00001 2.09000 R24 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 R25 2.98690 -0.00001 0.00000 -0.00003 -0.00003 2.98687 R26 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 R27 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 R28 2.81059 0.00000 0.00000 0.00001 0.00001 2.81060 R29 2.08492 0.00000 0.00000 0.00000 0.00000 2.08491 R30 2.07781 0.00000 0.00000 0.00001 0.00001 2.07782 R31 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 A1 2.16611 0.00000 0.00000 -0.00002 -0.00002 2.16610 A2 2.11290 0.00000 0.00000 0.00002 0.00002 2.11292 A3 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A4 2.12652 0.00000 0.00000 0.00003 0.00003 2.12655 A5 2.08897 0.00000 0.00000 -0.00006 -0.00006 2.08891 A6 2.06743 0.00000 0.00000 0.00003 0.00003 2.06745 A7 1.96882 0.00000 0.00000 -0.00002 -0.00002 1.96881 A8 1.89051 0.00000 0.00000 0.00004 0.00004 1.89054 A9 1.92337 0.00000 0.00000 -0.00002 -0.00002 1.92335 A10 1.91698 0.00000 0.00000 0.00003 0.00003 1.91701 A11 1.90896 0.00000 0.00000 -0.00002 -0.00002 1.90894 A12 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A13 1.93460 0.00000 0.00000 0.00005 0.00005 1.93464 A14 1.91276 0.00000 0.00000 0.00000 0.00000 1.91276 A15 1.91975 0.00000 0.00000 -0.00002 -0.00002 1.91974 A16 1.91343 0.00000 0.00000 0.00000 0.00000 1.91343 A17 1.92598 0.00000 0.00000 -0.00004 -0.00004 1.92593 A18 1.85569 0.00000 0.00000 0.00001 0.00001 1.85570 A19 1.92769 0.00000 0.00000 0.00008 0.00008 1.92778 A20 1.92660 0.00000 0.00000 -0.00003 -0.00003 1.92658 A21 1.91518 0.00000 0.00000 -0.00001 -0.00001 1.91517 A22 1.92314 0.00000 0.00000 -0.00004 -0.00004 1.92310 A23 1.91430 0.00000 0.00000 -0.00002 -0.00002 1.91428 A24 1.85563 0.00000 0.00000 0.00002 0.00002 1.85565 A25 1.97034 0.00000 0.00000 0.00005 0.00005 1.97039 A26 1.91765 0.00000 0.00000 -0.00002 -0.00002 1.91763 A27 1.89396 0.00000 0.00000 -0.00001 -0.00001 1.89395 A28 1.91537 0.00000 0.00000 -0.00004 -0.00004 1.91533 A29 1.91596 0.00000 0.00000 0.00001 0.00001 1.91597 A30 1.84635 0.00000 0.00000 0.00000 0.00000 1.84635 A31 2.14707 0.00000 0.00000 0.00004 0.00004 2.14711 A32 2.17753 0.00000 0.00000 -0.00002 -0.00002 2.17751 A33 1.87635 0.00000 0.00000 0.00003 0.00003 1.87638 A34 1.75355 0.00000 0.00000 0.00001 0.00001 1.75356 A35 1.99991 0.00000 0.00000 0.00000 0.00000 1.99991 A36 1.98000 0.00000 0.00000 0.00002 0.00002 1.98002 A37 1.93281 0.00000 0.00000 -0.00005 -0.00005 1.93275 A38 1.93206 0.00000 0.00000 0.00000 0.00000 1.93206 A39 1.86525 0.00000 0.00000 0.00001 0.00001 1.86527 A40 2.04492 0.00000 0.00000 0.00002 0.00002 2.04495 A41 1.87623 0.00000 0.00000 -0.00002 -0.00002 1.87621 A42 1.88680 0.00000 0.00000 -0.00002 -0.00002 1.88677 A43 1.88923 0.00000 0.00000 0.00001 0.00001 1.88923 A44 1.89484 0.00000 0.00000 0.00000 0.00000 1.89484 A45 1.86414 0.00000 0.00000 0.00002 0.00002 1.86416 A46 2.03988 0.00000 0.00000 0.00001 0.00001 2.03989 A47 1.89409 0.00000 0.00000 0.00000 0.00000 1.89409 A48 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A49 1.88415 0.00000 0.00000 0.00000 0.00000 1.88414 A50 1.87961 0.00000 0.00000 -0.00001 -0.00001 1.87960 A51 1.86412 0.00000 0.00000 0.00000 0.00000 1.86412 A52 1.72509 0.00000 0.00000 0.00001 0.00001 1.72510 A53 1.93160 0.00000 0.00000 0.00001 0.00001 1.93161 A54 1.93307 0.00000 0.00000 0.00000 0.00000 1.93307 A55 1.99218 0.00000 0.00000 -0.00003 -0.00003 1.99215 A56 2.00380 0.00000 0.00000 0.00000 0.00000 2.00380 A57 1.87529 0.00000 0.00000 0.00001 0.00001 1.87530 A58 1.95815 0.00000 0.00000 -0.00004 -0.00004 1.95810 A59 2.12176 0.00000 0.00000 0.00000 0.00000 2.12175 A60 2.03403 0.00000 0.00000 0.00002 0.00002 2.03405 D1 -0.00856 0.00000 0.00000 -0.00008 -0.00008 -0.00865 D2 3.10764 0.00000 0.00000 -0.00004 -0.00004 3.10760 D3 -3.13003 0.00000 0.00000 -0.00012 -0.00012 -3.13015 D4 -0.01382 0.00000 0.00000 -0.00008 -0.00008 -0.01390 D5 0.25147 0.00000 0.00000 -0.00012 -0.00012 0.25135 D6 2.39571 0.00000 0.00000 -0.00015 -0.00015 2.39556 D7 -1.87644 0.00000 0.00000 -0.00017 -0.00017 -1.87661 D8 -2.90911 0.00000 0.00000 -0.00009 -0.00009 -2.90920 D9 -0.76488 0.00000 0.00000 -0.00012 -0.00012 -0.76500 D10 1.24616 0.00000 0.00000 -0.00013 -0.00013 1.24602 D11 0.28850 0.00000 0.00000 0.00013 0.00013 0.28863 D12 -1.83728 0.00000 0.00000 0.00008 0.00008 -1.83720 D13 2.42758 0.00000 0.00000 0.00008 0.00008 2.42766 D14 -2.82801 0.00000 0.00000 0.00010 0.00010 -2.82791 D15 1.32939 0.00000 0.00000 0.00005 0.00005 1.32944 D16 -0.68893 0.00000 0.00000 0.00004 0.00004 -0.68888 D17 -3.11922 0.00000 0.00000 0.00059 0.00059 -3.11863 D18 0.50073 0.00000 0.00000 0.00044 0.00044 0.50117 D19 -0.00216 0.00000 0.00000 0.00062 0.00062 -0.00153 D20 -2.66539 0.00000 0.00000 0.00048 0.00048 -2.66491 D21 -0.80100 0.00000 0.00000 0.00001 0.00001 -0.80099 D22 1.31327 0.00000 0.00000 0.00005 0.00005 1.31332 D23 -2.93573 0.00000 0.00000 0.00005 0.00005 -2.93569 D24 1.30977 0.00000 0.00000 0.00007 0.00007 1.30983 D25 -2.85914 0.00000 0.00000 0.00010 0.00010 -2.85904 D26 -0.82496 0.00000 0.00000 0.00010 0.00010 -0.82486 D27 -2.94813 0.00000 0.00000 0.00006 0.00006 -2.94807 D28 -0.83386 0.00000 0.00000 0.00010 0.00010 -0.83376 D29 1.20032 0.00000 0.00000 0.00010 0.00010 1.20042 D30 1.04774 0.00000 0.00000 -0.00019 -0.00019 1.04755 D31 -3.10430 0.00000 0.00000 -0.00020 -0.00020 -3.10451 D32 -1.06476 0.00000 0.00000 -0.00021 -0.00021 -1.06497 D33 -1.06615 0.00000 0.00000 -0.00022 -0.00022 -1.06637 D34 1.06500 0.00000 0.00000 -0.00024 -0.00024 1.06476 D35 3.10454 0.00000 0.00000 -0.00024 -0.00024 3.10430 D36 -3.10435 0.00000 0.00000 -0.00021 -0.00021 -3.10456 D37 -0.97320 0.00000 0.00000 -0.00023 -0.00023 -0.97343 D38 1.06634 0.00000 0.00000 -0.00023 -0.00023 1.06611 D39 -0.75846 0.00000 0.00000 0.00024 0.00024 -0.75822 D40 -2.90397 0.00000 0.00000 0.00026 0.00026 -2.90370 D41 1.35702 0.00000 0.00000 0.00028 0.00028 1.35729 D42 -2.89164 0.00000 0.00000 0.00025 0.00025 -2.89139 D43 1.24604 0.00000 0.00000 0.00027 0.00027 1.24631 D44 -0.77616 0.00000 0.00000 0.00028 0.00028 -0.77588 D45 1.35456 0.00000 0.00000 0.00027 0.00027 1.35483 D46 -0.79094 0.00000 0.00000 0.00029 0.00029 -0.79066 D47 -2.81314 0.00000 0.00000 0.00030 0.00030 -2.81284 D48 -1.58564 0.00000 0.00000 -0.00015 -0.00015 -1.58579 D49 0.48652 0.00000 0.00000 -0.00021 -0.00021 0.48632 D50 2.63527 0.00000 0.00000 -0.00017 -0.00017 2.63510 D51 1.14822 0.00000 0.00000 -0.00004 -0.00004 1.14819 D52 -3.06280 0.00000 0.00000 -0.00009 -0.00009 -3.06290 D53 -0.91406 0.00000 0.00000 -0.00006 -0.00006 -0.91412 D54 1.14500 0.00000 0.00000 0.00011 0.00011 1.14511 D55 -2.61105 0.00000 0.00000 0.00007 0.00007 -2.61099 D56 -1.57991 0.00000 0.00000 -0.00003 -0.00003 -1.57994 D57 0.94722 0.00000 0.00000 -0.00007 -0.00007 0.94715 D58 -0.74662 0.00000 0.00000 0.00012 0.00012 -0.74650 D59 1.38369 0.00000 0.00000 0.00013 0.00013 1.38382 D60 -2.89297 0.00000 0.00000 0.00012 0.00012 -2.89285 D61 -2.86710 0.00000 0.00000 0.00014 0.00014 -2.86696 D62 -0.73680 0.00000 0.00000 0.00015 0.00015 -0.73665 D63 1.26973 0.00000 0.00000 0.00014 0.00014 1.26987 D64 1.35051 0.00000 0.00000 0.00016 0.00016 1.35066 D65 -2.80237 0.00000 0.00000 0.00016 0.00016 -2.80220 D66 -0.79585 0.00000 0.00000 0.00016 0.00016 -0.79569 D67 0.62747 0.00000 0.00000 -0.00012 -0.00012 0.62735 D68 2.76191 0.00000 0.00000 -0.00011 -0.00011 2.76179 D69 -1.50140 0.00000 0.00000 -0.00011 -0.00011 -1.50152 D70 -1.49610 0.00000 0.00000 -0.00011 -0.00011 -1.49621 D71 0.63834 0.00000 0.00000 -0.00010 -0.00010 0.63824 D72 2.65822 0.00000 0.00000 -0.00011 -0.00011 2.65811 D73 2.76970 0.00000 0.00000 -0.00013 -0.00013 2.76956 D74 -1.37905 0.00000 0.00000 -0.00013 -0.00013 -1.37918 D75 0.64082 0.00000 0.00000 -0.00013 -0.00013 0.64069 D76 -0.71104 0.00000 0.00000 0.00002 0.00002 -0.71102 D77 1.38464 0.00000 0.00000 0.00000 0.00000 1.38464 D78 -2.82059 0.00000 0.00000 0.00002 0.00002 -2.82057 D79 -2.85064 0.00000 0.00000 0.00002 0.00002 -2.85062 D80 -0.75495 0.00000 0.00000 -0.00001 -0.00001 -0.75496 D81 1.32300 0.00000 0.00000 0.00002 0.00002 1.32301 D82 1.42566 0.00000 0.00000 0.00002 0.00002 1.42568 D83 -2.76184 0.00000 0.00000 0.00000 0.00000 -2.76184 D84 -0.68389 0.00000 0.00000 0.00002 0.00002 -0.68387 D85 1.19030 0.00000 0.00000 0.00001 0.00001 1.19031 D86 -1.37004 0.00000 0.00000 0.00006 0.00006 -1.36998 D87 -0.85989 0.00000 0.00000 0.00001 0.00001 -0.85988 D88 2.86296 0.00000 0.00000 0.00006 0.00006 2.86302 D89 -3.03617 0.00000 0.00000 0.00002 0.00002 -3.03615 D90 0.68668 0.00000 0.00000 0.00007 0.00007 0.68675 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001433 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-7.283927D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3501 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4972 -DE/DX = 0.0 ! ! R3 R(1,30) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5083 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4583 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5356 -DE/DX = 0.0 ! ! R7 R(3,23) 1.1099 -DE/DX = 0.0 ! ! R8 R(3,28) 1.1089 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5335 -DE/DX = 0.0 ! ! R10 R(4,7) 1.1074 -DE/DX = 0.0 ! ! R11 R(4,22) 1.1048 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5361 -DE/DX = 0.0 ! ! R13 R(5,8) 1.1047 -DE/DX = 0.0 ! ! R14 R(5,21) 1.1068 -DE/DX = 0.0 ! ! R15 R(6,9) 1.1085 -DE/DX = 0.0 ! ! R16 R(6,20) 1.1113 -DE/DX = 0.0 ! ! R17 R(10,11) 1.5018 -DE/DX = 0.0 ! ! R18 R(10,15) 1.3781 -DE/DX = 0.0 ! ! R19 R(11,12) 1.5766 -DE/DX = 0.0 ! ! R20 R(11,16) 1.101 -DE/DX = 0.0 ! ! R21 R(11,27) 1.1031 -DE/DX = 0.0 ! ! R22 R(12,13) 1.5574 -DE/DX = 0.0 ! ! R23 R(12,17) 1.106 -DE/DX = 0.0 ! ! R24 R(12,26) 1.1034 -DE/DX = 0.0 ! ! R25 R(13,14) 1.5806 -DE/DX = 0.0 ! ! R26 R(13,18) 1.1033 -DE/DX = 0.0 ! ! R27 R(13,25) 1.105 -DE/DX = 0.0 ! ! R28 R(14,15) 1.4873 -DE/DX = 0.0 ! ! R29 R(14,19) 1.1033 -DE/DX = 0.0 ! ! R30 R(14,24) 1.0995 -DE/DX = 0.0 ! ! R31 R(15,29) 1.085 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.1092 -DE/DX = 0.0 ! ! A2 A(2,1,30) 121.0604 -DE/DX = 0.0 ! ! A3 A(6,1,30) 114.8214 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.8408 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.6889 -DE/DX = 0.0 ! ! A6 A(3,2,10) 118.4548 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.8052 -DE/DX = 0.0 ! ! A8 A(2,3,23) 108.3182 -DE/DX = 0.0 ! ! A9 A(2,3,28) 110.2009 -DE/DX = 0.0 ! ! A10 A(4,3,23) 109.8348 -DE/DX = 0.0 ! ! A11 A(4,3,28) 109.3753 -DE/DX = 0.0 ! ! A12 A(23,3,28) 106.0815 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8443 -DE/DX = 0.0 ! ! A14 A(3,4,7) 109.5931 -DE/DX = 0.0 ! ! A15 A(3,4,22) 109.9938 -DE/DX = 0.0 ! ! A16 A(5,4,7) 109.6313 -DE/DX = 0.0 ! ! A17 A(5,4,22) 110.3503 -DE/DX = 0.0 ! ! A18 A(7,4,22) 106.3234 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.4487 -DE/DX = 0.0 ! ! A20 A(4,5,8) 110.3863 -DE/DX = 0.0 ! ! A21 A(4,5,21) 109.7318 -DE/DX = 0.0 ! ! A22 A(6,5,8) 110.1877 -DE/DX = 0.0 ! ! A23 A(6,5,21) 109.6812 -DE/DX = 0.0 ! ! A24 A(8,5,21) 106.3198 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.8919 -DE/DX = 0.0 ! ! A26 A(1,6,9) 109.8734 -DE/DX = 0.0 ! ! A27 A(1,6,20) 108.5157 -DE/DX = 0.0 ! ! A28 A(5,6,9) 109.7427 -DE/DX = 0.0 ! ! A29 A(5,6,20) 109.7765 -DE/DX = 0.0 ! ! A30 A(9,6,20) 105.7878 -DE/DX = 0.0 ! ! A31 A(2,10,11) 123.0182 -DE/DX = 0.0 ! ! A32 A(2,10,15) 124.7633 -DE/DX = 0.0 ! ! A33 A(11,10,15) 107.5068 -DE/DX = 0.0 ! ! A34 A(10,11,12) 100.471 -DE/DX = 0.0 ! ! A35 A(10,11,16) 114.5862 -DE/DX = 0.0 ! ! A36 A(10,11,27) 113.4455 -DE/DX = 0.0 ! ! A37 A(12,11,16) 110.7416 -DE/DX = 0.0 ! ! A38 A(12,11,27) 110.6987 -DE/DX = 0.0 ! ! A39 A(16,11,27) 106.8711 -DE/DX = 0.0 ! ! A40 A(11,12,13) 117.1654 -DE/DX = 0.0 ! ! A41 A(11,12,17) 107.5001 -DE/DX = 0.0 ! ! A42 A(11,12,26) 108.1054 -DE/DX = 0.0 ! ! A43 A(13,12,17) 108.2447 -DE/DX = 0.0 ! ! A44 A(13,12,26) 108.5662 -DE/DX = 0.0 ! ! A45 A(17,12,26) 106.8073 -DE/DX = 0.0 ! ! A46 A(12,13,14) 116.8766 -DE/DX = 0.0 ! ! A47 A(12,13,18) 108.5236 -DE/DX = 0.0 ! ! A48 A(12,13,25) 108.5567 -DE/DX = 0.0 ! ! A49 A(14,13,18) 107.9536 -DE/DX = 0.0 ! ! A50 A(14,13,25) 107.6936 -DE/DX = 0.0 ! ! A51 A(18,13,25) 106.8064 -DE/DX = 0.0 ! ! A52 A(13,14,15) 98.8405 -DE/DX = 0.0 ! ! A53 A(13,14,19) 110.6727 -DE/DX = 0.0 ! ! A54 A(13,14,24) 110.7567 -DE/DX = 0.0 ! ! A55 A(15,14,19) 114.1436 -DE/DX = 0.0 ! ! A56 A(15,14,24) 114.8093 -DE/DX = 0.0 ! ! A57 A(19,14,24) 107.4463 -DE/DX = 0.0 ! ! A58 A(10,15,14) 112.1937 -DE/DX = 0.0 ! ! A59 A(10,15,29) 121.5677 -DE/DX = 0.0 ! ! A60 A(14,15,29) 116.5416 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.4907 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 178.0548 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -179.3376 -DE/DX = 0.0 ! ! D4 D(30,1,2,10) -0.7921 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 14.4084 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 137.2642 -DE/DX = 0.0 ! ! D7 D(2,1,6,20) -107.5121 -DE/DX = 0.0 ! ! D8 D(30,1,6,5) -166.68 -DE/DX = 0.0 ! ! D9 D(30,1,6,9) -43.8242 -DE/DX = 0.0 ! ! D10 D(30,1,6,20) 71.3996 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 16.53 -DE/DX = 0.0 ! ! D12 D(1,2,3,23) -105.2687 -DE/DX = 0.0 ! ! D13 D(1,2,3,28) 139.0902 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -162.0329 -DE/DX = 0.0 ! ! D15 D(10,2,3,23) 76.1685 -DE/DX = 0.0 ! ! D16 D(10,2,3,28) -39.4726 -DE/DX = 0.0 ! ! D17 D(1,2,10,11) -178.7182 -DE/DX = 0.0 ! ! D18 D(1,2,10,15) 28.6898 -DE/DX = 0.0 ! ! D19 D(3,2,10,11) -0.1235 -DE/DX = 0.0 ! ! D20 D(3,2,10,15) -152.7156 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -45.8942 -DE/DX = 0.0 ! ! D22 D(2,3,4,7) 75.2449 -DE/DX = 0.0 ! ! D23 D(2,3,4,22) -168.2052 -DE/DX = 0.0 ! ! D24 D(23,3,4,5) 75.0441 -DE/DX = 0.0 ! ! D25 D(23,3,4,7) -163.8168 -DE/DX = 0.0 ! ! D26 D(23,3,4,22) -47.2669 -DE/DX = 0.0 ! ! D27 D(28,3,4,5) -168.9155 -DE/DX = 0.0 ! ! D28 D(28,3,4,7) -47.7764 -DE/DX = 0.0 ! ! D29 D(28,3,4,22) 68.7735 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 60.031 -DE/DX = 0.0 ! ! D31 D(3,4,5,8) -177.8635 -DE/DX = 0.0 ! ! D32 D(3,4,5,21) -61.0063 -DE/DX = 0.0 ! ! D33 D(7,4,5,6) -61.0856 -DE/DX = 0.0 ! ! D34 D(7,4,5,8) 61.0199 -DE/DX = 0.0 ! ! D35 D(7,4,5,21) 177.8771 -DE/DX = 0.0 ! ! D36 D(22,4,5,6) -177.866 -DE/DX = 0.0 ! ! D37 D(22,4,5,8) -55.7605 -DE/DX = 0.0 ! ! D38 D(22,4,5,21) 61.0967 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -43.4565 -DE/DX = 0.0 ! ! D40 D(4,5,6,9) -166.3851 -DE/DX = 0.0 ! ! D41 D(4,5,6,20) 77.7514 -DE/DX = 0.0 ! ! D42 D(8,5,6,1) -165.6788 -DE/DX = 0.0 ! ! D43 D(8,5,6,9) 71.3926 -DE/DX = 0.0 ! ! D44 D(8,5,6,20) -44.4709 -DE/DX = 0.0 ! ! D45 D(21,5,6,1) 77.6108 -DE/DX = 0.0 ! ! D46 D(21,5,6,9) -45.3178 -DE/DX = 0.0 ! ! D47 D(21,5,6,20) -161.1813 -DE/DX = 0.0 ! ! D48 D(2,10,11,12) -90.8503 -DE/DX = 0.0 ! ! D49 D(2,10,11,16) 27.8756 -DE/DX = 0.0 ! ! D50 D(2,10,11,27) 150.9896 -DE/DX = 0.0 ! ! D51 D(15,10,11,12) 65.7883 -DE/DX = 0.0 ! ! D52 D(15,10,11,16) -175.4857 -DE/DX = 0.0 ! ! D53 D(15,10,11,27) -52.3718 -DE/DX = 0.0 ! ! D54 D(2,10,15,14) 65.6037 -DE/DX = 0.0 ! ! D55 D(2,10,15,29) -149.6024 -DE/DX = 0.0 ! ! D56 D(11,10,15,14) -90.5224 -DE/DX = 0.0 ! ! D57 D(11,10,15,29) 54.2716 -DE/DX = 0.0 ! ! D58 D(10,11,12,13) -42.7781 -DE/DX = 0.0 ! ! D59 D(10,11,12,17) 79.2795 -DE/DX = 0.0 ! ! D60 D(10,11,12,26) -165.7551 -DE/DX = 0.0 ! ! D61 D(16,11,12,13) -164.2729 -DE/DX = 0.0 ! ! D62 D(16,11,12,17) -42.2153 -DE/DX = 0.0 ! ! D63 D(16,11,12,26) 72.7501 -DE/DX = 0.0 ! ! D64 D(27,11,12,13) 77.3785 -DE/DX = 0.0 ! ! D65 D(27,11,12,17) -160.5639 -DE/DX = 0.0 ! ! D66 D(27,11,12,26) -45.5986 -DE/DX = 0.0 ! ! D67 D(11,12,13,14) 35.9513 -DE/DX = 0.0 ! ! D68 D(11,12,13,18) 158.2455 -DE/DX = 0.0 ! ! D69 D(11,12,13,25) -86.0241 -DE/DX = 0.0 ! ! D70 D(17,12,13,14) -85.72 -DE/DX = 0.0 ! ! D71 D(17,12,13,18) 36.5742 -DE/DX = 0.0 ! ! D72 D(17,12,13,25) 152.3046 -DE/DX = 0.0 ! ! D73 D(26,12,13,14) 158.6919 -DE/DX = 0.0 ! ! D74 D(26,12,13,18) -79.0139 -DE/DX = 0.0 ! ! D75 D(26,12,13,25) 36.7165 -DE/DX = 0.0 ! ! D76 D(12,13,14,15) -40.7398 -DE/DX = 0.0 ! ! D77 D(12,13,14,19) 79.334 -DE/DX = 0.0 ! ! D78 D(12,13,14,24) -161.6082 -DE/DX = 0.0 ! ! D79 D(18,13,14,15) -163.3296 -DE/DX = 0.0 ! ! D80 D(18,13,14,19) -43.2557 -DE/DX = 0.0 ! ! D81 D(18,13,14,24) 75.8021 -DE/DX = 0.0 ! ! D82 D(25,13,14,15) 81.6842 -DE/DX = 0.0 ! ! D83 D(25,13,14,19) -158.2419 -DE/DX = 0.0 ! ! D84 D(25,13,14,24) -39.1841 -DE/DX = 0.0 ! ! D85 D(13,14,15,10) 68.199 -DE/DX = 0.0 ! ! D86 D(13,14,15,29) -78.4975 -DE/DX = 0.0 ! ! D87 D(19,14,15,10) -49.268 -DE/DX = 0.0 ! ! D88 D(19,14,15,29) 164.0355 -DE/DX = 0.0 ! ! D89 D(24,14,15,10) -173.9596 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 15:22:34 2017.