Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4936. 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 12-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\E1\E1_min+pm6_4.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 0.7906 -0.67331 -1.07947 C -0.79792 -0.66598 -1.09047 C -0.67117 0.7792 -0.62704 C 0.67264 0.77437 -0.6227 H -1.18838 -0.79268 -2.10938 C 1.79095 1.5922 -0.06273 H 2.23676 2.25661 -0.81645 H 1.41502 2.2431 0.7377 C -1.77849 1.60149 -0.05249 H -1.38257 2.24724 0.74293 H -2.23374 2.27211 -0.79443 C 2.87071 0.61959 0.48606 H 3.47073 1.12139 1.25346 H 3.56448 0.35022 -0.3217 C 2.24022 -0.6705 1.04381 H 2.99618 -1.26198 1.57356 H 1.47868 -0.40197 1.7886 C 1.60164 -1.53073 -0.0732 H 0.98448 -2.31792 0.37594 H 2.40333 -2.04885 -0.61315 H 1.19873 -0.81091 -2.0903 C -1.63842 -1.5192 -0.10456 H -2.47331 -1.97498 -0.65132 H -1.05976 -2.35508 0.30718 C -2.22451 -0.66696 1.04466 H -1.43974 -0.41708 1.77137 C -2.85506 0.63297 0.51248 H -3.56777 0.37409 -0.28206 H -2.97455 -1.255 1.58696 H -3.43566 1.13288 1.29503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5886 estimate D2E/DX2 ! ! R2 R(1,4) 1.5226 estimate D2E/DX2 ! ! R3 R(1,18) 1.551 estimate D2E/DX2 ! ! R4 R(1,21) 1.0988 estimate D2E/DX2 ! ! R5 R(2,3) 1.5229 estimate D2E/DX2 ! ! R6 R(2,5) 1.0985 estimate D2E/DX2 ! ! R7 R(2,22) 1.5513 estimate D2E/DX2 ! ! R8 R(3,4) 1.3438 estimate D2E/DX2 ! ! R9 R(3,9) 1.4941 estimate D2E/DX2 ! ! R10 R(4,6) 1.4943 estimate D2E/DX2 ! ! R11 R(6,7) 1.0992 estimate D2E/DX2 ! ! R12 R(6,8) 1.098 estimate D2E/DX2 ! ! R13 R(6,12) 1.5534 estimate D2E/DX2 ! ! R14 R(9,10) 1.0984 estimate D2E/DX2 ! ! R15 R(9,11) 1.0988 estimate D2E/DX2 ! ! R16 R(9,27) 1.5544 estimate D2E/DX2 ! ! R17 R(12,13) 1.0958 estimate D2E/DX2 ! ! R18 R(12,14) 1.0983 estimate D2E/DX2 ! ! R19 R(12,15) 1.5404 estimate D2E/DX2 ! ! R20 R(15,16) 1.0963 estimate D2E/DX2 ! ! R21 R(15,17) 1.0985 estimate D2E/DX2 ! ! R22 R(15,18) 1.5477 estimate D2E/DX2 ! ! R23 R(18,19) 1.0965 estimate D2E/DX2 ! ! R24 R(18,20) 1.0967 estimate D2E/DX2 ! ! R25 R(22,23) 1.0971 estimate D2E/DX2 ! ! R26 R(22,24) 1.0968 estimate D2E/DX2 ! ! R27 R(22,25) 1.5461 estimate D2E/DX2 ! ! R28 R(25,26) 1.0984 estimate D2E/DX2 ! ! R29 R(25,27) 1.5397 estimate D2E/DX2 ! ! R30 R(25,29) 1.0966 estimate D2E/DX2 ! ! R31 R(27,28) 1.0983 estimate D2E/DX2 ! ! R32 R(27,30) 1.0952 estimate D2E/DX2 ! ! A1 A(2,1,4) 85.4242 estimate D2E/DX2 ! ! A2 A(2,1,18) 122.0021 estimate D2E/DX2 ! ! A3 A(2,1,21) 111.4468 estimate D2E/DX2 ! ! A4 A(4,1,18) 111.8079 estimate D2E/DX2 ! ! A5 A(4,1,21) 115.0766 estimate D2E/DX2 ! ! A6 A(18,1,21) 109.4757 estimate D2E/DX2 ! ! A7 A(1,2,3) 85.3567 estimate D2E/DX2 ! ! A8 A(1,2,5) 111.1818 estimate D2E/DX2 ! ! A9 A(1,2,22) 122.334 estimate D2E/DX2 ! ! A10 A(3,2,5) 114.9155 estimate D2E/DX2 ! ! A11 A(3,2,22) 111.9395 estimate D2E/DX2 ! ! A12 A(5,2,22) 109.4802 estimate D2E/DX2 ! ! A13 A(2,3,4) 94.6345 estimate D2E/DX2 ! ! A14 A(2,3,9) 125.2803 estimate D2E/DX2 ! ! A15 A(4,3,9) 137.8883 estimate D2E/DX2 ! ! A16 A(1,4,3) 94.5838 estimate D2E/DX2 ! ! A17 A(1,4,6) 125.0854 estimate D2E/DX2 ! ! A18 A(3,4,6) 138.3832 estimate D2E/DX2 ! ! A19 A(4,6,7) 112.1712 estimate D2E/DX2 ! ! A20 A(4,6,8) 109.9601 estimate D2E/DX2 ! ! A21 A(4,6,12) 108.0533 estimate D2E/DX2 ! ! A22 A(7,6,8) 106.2839 estimate D2E/DX2 ! ! A23 A(7,6,12) 109.8034 estimate D2E/DX2 ! ! A24 A(8,6,12) 110.585 estimate D2E/DX2 ! ! A25 A(3,9,10) 109.566 estimate D2E/DX2 ! ! A26 A(3,9,11) 112.5365 estimate D2E/DX2 ! ! A27 A(3,9,27) 108.0676 estimate D2E/DX2 ! ! A28 A(10,9,11) 106.2306 estimate D2E/DX2 ! ! A29 A(10,9,27) 110.6555 estimate D2E/DX2 ! ! A30 A(11,9,27) 109.7997 estimate D2E/DX2 ! ! A31 A(6,12,13) 109.9567 estimate D2E/DX2 ! ! A32 A(6,12,14) 109.4381 estimate D2E/DX2 ! ! A33 A(6,12,15) 111.5793 estimate D2E/DX2 ! ! A34 A(13,12,14) 106.3479 estimate D2E/DX2 ! ! A35 A(13,12,15) 110.7368 estimate D2E/DX2 ! ! A36 A(14,12,15) 108.6279 estimate D2E/DX2 ! ! A37 A(12,15,16) 110.1545 estimate D2E/DX2 ! ! A38 A(12,15,17) 108.9346 estimate D2E/DX2 ! ! A39 A(12,15,18) 111.903 estimate D2E/DX2 ! ! A40 A(16,15,17) 106.3964 estimate D2E/DX2 ! ! A41 A(16,15,18) 109.4738 estimate D2E/DX2 ! ! A42 A(17,15,18) 109.8254 estimate D2E/DX2 ! ! A43 A(1,18,15) 112.1316 estimate D2E/DX2 ! ! A44 A(1,18,19) 111.6112 estimate D2E/DX2 ! ! A45 A(1,18,20) 108.9058 estimate D2E/DX2 ! ! A46 A(15,18,19) 109.6106 estimate D2E/DX2 ! ! A47 A(15,18,20) 108.4398 estimate D2E/DX2 ! ! A48 A(19,18,20) 105.8995 estimate D2E/DX2 ! ! A49 A(2,22,23) 108.909 estimate D2E/DX2 ! ! A50 A(2,22,24) 111.8321 estimate D2E/DX2 ! ! A51 A(2,22,25) 111.9998 estimate D2E/DX2 ! ! A52 A(23,22,24) 105.7806 estimate D2E/DX2 ! ! A53 A(23,22,25) 108.1157 estimate D2E/DX2 ! ! A54 A(24,22,25) 109.9398 estimate D2E/DX2 ! ! A55 A(22,25,26) 110.2634 estimate D2E/DX2 ! ! A56 A(22,25,27) 111.3284 estimate D2E/DX2 ! ! A57 A(22,25,29) 109.3462 estimate D2E/DX2 ! ! A58 A(26,25,27) 109.221 estimate D2E/DX2 ! ! A59 A(26,25,29) 106.4693 estimate D2E/DX2 ! ! A60 A(27,25,29) 110.095 estimate D2E/DX2 ! ! A61 A(9,27,25) 111.5952 estimate D2E/DX2 ! ! A62 A(9,27,28) 109.4732 estimate D2E/DX2 ! ! A63 A(9,27,30) 110.0275 estimate D2E/DX2 ! ! A64 A(25,27,28) 108.4688 estimate D2E/DX2 ! ! A65 A(25,27,30) 110.8258 estimate D2E/DX2 ! ! A66 A(28,27,30) 106.2891 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.1942 estimate D2E/DX2 ! ! D2 D(4,1,2,5) 114.7553 estimate D2E/DX2 ! ! D3 D(4,1,2,22) -113.2879 estimate D2E/DX2 ! ! D4 D(18,1,2,3) 112.7264 estimate D2E/DX2 ! ! D5 D(18,1,2,5) -132.324 estimate D2E/DX2 ! ! D6 D(18,1,2,22) -0.3672 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -115.3687 estimate D2E/DX2 ! ! D8 D(21,1,2,5) -0.4191 estimate D2E/DX2 ! ! D9 D(21,1,2,22) 131.5377 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.2201 estimate D2E/DX2 ! ! D11 D(2,1,4,6) 166.8403 estimate D2E/DX2 ! ! D12 D(18,1,4,3) -122.5044 estimate D2E/DX2 ! ! D13 D(18,1,4,6) 44.1158 estimate D2E/DX2 ! ! D14 D(21,1,4,3) 111.7834 estimate D2E/DX2 ! ! D15 D(21,1,4,6) -81.5964 estimate D2E/DX2 ! ! D16 D(2,1,18,15) -105.9112 estimate D2E/DX2 ! ! D17 D(2,1,18,19) 17.5129 estimate D2E/DX2 ! ! D18 D(2,1,18,20) 134.0736 estimate D2E/DX2 ! ! D19 D(4,1,18,15) -7.3582 estimate D2E/DX2 ! ! D20 D(4,1,18,19) 116.0659 estimate D2E/DX2 ! ! D21 D(4,1,18,20) -127.3734 estimate D2E/DX2 ! ! D22 D(21,1,18,15) 121.3758 estimate D2E/DX2 ! ! D23 D(21,1,18,19) -115.2001 estimate D2E/DX2 ! ! D24 D(21,1,18,20) 1.3607 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.2201 estimate D2E/DX2 ! ! D26 D(1,2,3,9) -165.4945 estimate D2E/DX2 ! ! D27 D(5,2,3,4) -111.0025 estimate D2E/DX2 ! ! D28 D(5,2,3,9) 83.283 estimate D2E/DX2 ! ! D29 D(22,2,3,4) 123.2992 estimate D2E/DX2 ! ! D30 D(22,2,3,9) -42.4154 estimate D2E/DX2 ! ! D31 D(1,2,22,23) -137.4797 estimate D2E/DX2 ! ! D32 D(1,2,22,24) -20.934 estimate D2E/DX2 ! ! D33 D(1,2,22,25) 102.99 estimate D2E/DX2 ! ! D34 D(3,2,22,23) 123.7957 estimate D2E/DX2 ! ! D35 D(3,2,22,24) -119.6585 estimate D2E/DX2 ! ! D36 D(3,2,22,25) 4.2654 estimate D2E/DX2 ! ! D37 D(5,2,22,23) -4.8301 estimate D2E/DX2 ! ! D38 D(5,2,22,24) 111.7156 estimate D2E/DX2 ! ! D39 D(5,2,22,25) -124.3604 estimate D2E/DX2 ! ! D40 D(2,3,4,1) -0.2296 estimate D2E/DX2 ! ! D41 D(2,3,4,6) -163.6639 estimate D2E/DX2 ! ! D42 D(9,3,4,1) 162.2895 estimate D2E/DX2 ! ! D43 D(9,3,4,6) -1.1448 estimate D2E/DX2 ! ! D44 D(2,3,9,10) 143.0644 estimate D2E/DX2 ! ! D45 D(2,3,9,11) -98.9895 estimate D2E/DX2 ! ! D46 D(2,3,9,27) 22.4186 estimate D2E/DX2 ! ! D47 D(4,3,9,10) -15.4192 estimate D2E/DX2 ! ! D48 D(4,3,9,11) 102.5269 estimate D2E/DX2 ! ! D49 D(4,3,9,27) -136.065 estimate D2E/DX2 ! ! D50 D(1,4,6,7) 99.1621 estimate D2E/DX2 ! ! D51 D(1,4,6,8) -142.795 estimate D2E/DX2 ! ! D52 D(1,4,6,12) -22.0102 estimate D2E/DX2 ! ! D53 D(3,4,6,7) -101.1608 estimate D2E/DX2 ! ! D54 D(3,4,6,8) 16.8821 estimate D2E/DX2 ! ! D55 D(3,4,6,12) 137.6669 estimate D2E/DX2 ! ! D56 D(4,6,12,13) -156.1039 estimate D2E/DX2 ! ! D57 D(4,6,12,14) 87.4283 estimate D2E/DX2 ! ! D58 D(4,6,12,15) -32.8258 estimate D2E/DX2 ! ! D59 D(7,6,12,13) 81.2645 estimate D2E/DX2 ! ! D60 D(7,6,12,14) -35.2032 estimate D2E/DX2 ! ! D61 D(7,6,12,15) -155.4573 estimate D2E/DX2 ! ! D62 D(8,6,12,13) -35.7096 estimate D2E/DX2 ! ! D63 D(8,6,12,14) -152.1774 estimate D2E/DX2 ! ! D64 D(8,6,12,15) 87.5685 estimate D2E/DX2 ! ! D65 D(3,9,27,25) 32.0303 estimate D2E/DX2 ! ! D66 D(3,9,27,28) -88.0581 estimate D2E/DX2 ! ! D67 D(3,9,27,30) 155.4841 estimate D2E/DX2 ! ! D68 D(10,9,27,25) -87.9328 estimate D2E/DX2 ! ! D69 D(10,9,27,28) 151.9788 estimate D2E/DX2 ! ! D70 D(10,9,27,30) 35.521 estimate D2E/DX2 ! ! D71 D(11,9,27,25) 155.1184 estimate D2E/DX2 ! ! D72 D(11,9,27,28) 35.03 estimate D2E/DX2 ! ! D73 D(11,9,27,30) -81.4278 estimate D2E/DX2 ! ! D74 D(6,12,15,16) -170.5298 estimate D2E/DX2 ! ! D75 D(6,12,15,17) -54.1829 estimate D2E/DX2 ! ! D76 D(6,12,15,18) 67.4435 estimate D2E/DX2 ! ! D77 D(13,12,15,16) -47.6962 estimate D2E/DX2 ! ! D78 D(13,12,15,17) 68.6507 estimate D2E/DX2 ! ! D79 D(13,12,15,18) -169.7229 estimate D2E/DX2 ! ! D80 D(14,12,15,16) 68.7414 estimate D2E/DX2 ! ! D81 D(14,12,15,17) -174.9117 estimate D2E/DX2 ! ! D82 D(14,12,15,18) -53.2853 estimate D2E/DX2 ! ! D83 D(12,15,18,1) -43.406 estimate D2E/DX2 ! ! D84 D(12,15,18,19) -167.9464 estimate D2E/DX2 ! ! D85 D(12,15,18,20) 76.8803 estimate D2E/DX2 ! ! D86 D(16,15,18,1) -165.8219 estimate D2E/DX2 ! ! D87 D(16,15,18,19) 69.6377 estimate D2E/DX2 ! ! D88 D(16,15,18,20) -45.5356 estimate D2E/DX2 ! ! D89 D(17,15,18,1) 77.7065 estimate D2E/DX2 ! ! D90 D(17,15,18,19) -46.8339 estimate D2E/DX2 ! ! D91 D(17,15,18,20) -162.0073 estimate D2E/DX2 ! ! D92 D(2,22,25,26) -75.2475 estimate D2E/DX2 ! ! D93 D(2,22,25,27) 46.144 estimate D2E/DX2 ! ! D94 D(2,22,25,29) 168.0144 estimate D2E/DX2 ! ! D95 D(23,22,25,26) 164.7576 estimate D2E/DX2 ! ! D96 D(23,22,25,27) -73.8509 estimate D2E/DX2 ! ! D97 D(23,22,25,29) 48.0196 estimate D2E/DX2 ! ! D98 D(24,22,25,26) 49.7291 estimate D2E/DX2 ! ! D99 D(24,22,25,27) 171.1206 estimate D2E/DX2 ! ! D100 D(24,22,25,29) -67.009 estimate D2E/DX2 ! ! D101 D(22,25,27,9) -68.0961 estimate D2E/DX2 ! ! D102 D(22,25,27,28) 52.5813 estimate D2E/DX2 ! ! D103 D(22,25,27,30) 168.9041 estimate D2E/DX2 ! ! D104 D(26,25,27,9) 53.9013 estimate D2E/DX2 ! ! D105 D(26,25,27,28) 174.5787 estimate D2E/DX2 ! ! D106 D(26,25,27,30) -69.0986 estimate D2E/DX2 ! ! D107 D(29,25,27,9) 170.4688 estimate D2E/DX2 ! ! D108 D(29,25,27,28) -68.8538 estimate D2E/DX2 ! ! D109 D(29,25,27,30) 47.469 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 0.790597 -0.673312 -1.079470 2 6 0 -0.797923 -0.665981 -1.090469 3 6 0 -0.671171 0.779198 -0.627039 4 6 0 0.672640 0.774368 -0.622698 5 1 0 -1.188384 -0.792677 -2.109382 6 6 0 1.790953 1.592203 -0.062734 7 1 0 2.236759 2.256613 -0.816451 8 1 0 1.415017 2.243098 0.737698 9 6 0 -1.778490 1.601492 -0.052488 10 1 0 -1.382574 2.247241 0.742932 11 1 0 -2.233735 2.272106 -0.794429 12 6 0 2.870705 0.619588 0.486064 13 1 0 3.470732 1.121388 1.253461 14 1 0 3.564481 0.350224 -0.321704 15 6 0 2.240217 -0.670504 1.043805 16 1 0 2.996183 -1.261976 1.573564 17 1 0 1.478675 -0.401965 1.788600 18 6 0 1.601642 -1.530729 -0.073201 19 1 0 0.984475 -2.317919 0.375935 20 1 0 2.403326 -2.048849 -0.613146 21 1 0 1.198725 -0.810911 -2.090304 22 6 0 -1.638417 -1.519204 -0.104562 23 1 0 -2.473310 -1.974980 -0.651320 24 1 0 -1.059755 -2.355084 0.307179 25 6 0 -2.224512 -0.666956 1.044656 26 1 0 -1.439741 -0.417076 1.771365 27 6 0 -2.855056 0.632972 0.512482 28 1 0 -3.567773 0.374087 -0.282057 29 1 0 -2.974554 -1.255001 1.586956 30 1 0 -3.435663 1.132881 1.295029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588575 0.000000 3 C 2.109797 1.522950 0.000000 4 C 1.522607 2.110917 1.343827 0.000000 5 H 2.234129 1.098497 2.221630 2.851187 0.000000 6 C 2.677130 3.585793 2.653577 1.494335 4.330458 7 H 3.277960 4.222077 3.267214 2.163575 4.764603 8 H 3.492484 4.086813 2.890967 2.135174 4.909123 9 C 3.581848 2.679618 1.494132 2.649021 3.211088 10 H 4.071050 3.491424 2.130273 2.873709 4.173069 11 H 4.231231 3.283527 2.167579 3.274099 3.494961 12 C 2.906774 4.194875 3.716095 2.466739 5.020661 13 H 3.980784 5.187496 4.561659 3.386697 6.056378 14 H 3.052256 4.544694 4.268254 2.938238 5.204973 15 C 2.570934 3.712875 3.656438 2.705954 4.659702 16 H 3.499961 4.674133 4.739043 3.790662 5.594187 17 H 2.961909 3.679897 3.442716 2.801394 4.739211 18 C 1.550979 2.746004 3.287579 2.545283 3.531996 19 H 2.204660 2.838342 3.652294 3.264467 3.636548 20 H 2.170358 3.519681 4.177388 3.311483 4.088651 21 H 1.098766 2.237695 2.857639 2.223453 2.387255 22 C 2.750652 1.551268 2.547783 3.296956 2.179375 23 H 3.539879 2.171002 3.291472 4.178126 2.274823 24 H 2.859188 2.207950 3.293552 3.695854 2.880526 25 C 3.688202 2.567862 2.701628 3.640189 3.322247 26 H 3.628681 2.943464 2.788210 3.407819 3.906975 27 C 4.187060 2.913508 2.467639 3.708540 3.418251 28 H 4.552834 3.067139 2.945069 4.272864 3.218998 29 H 4.650221 3.500467 3.787521 4.722598 4.131230 30 H 5.173186 3.985496 3.385536 4.548006 4.510881 6 7 8 9 10 6 C 0.000000 7 H 1.099215 0.000000 8 H 1.098036 1.758073 0.000000 9 C 3.569470 4.139450 3.351796 0.000000 10 H 3.339079 3.940981 2.797599 1.098378 0.000000 11 H 4.146777 4.470575 3.957480 1.098839 1.757433 12 C 1.553391 2.185929 2.195024 4.782174 4.561318 13 H 2.185336 2.663824 2.397959 5.430500 5.008270 14 H 2.180591 2.375277 3.053768 5.494132 5.404209 15 C 2.558537 3.468224 3.043638 4.744874 4.661371 16 H 3.503768 4.320806 3.935010 5.800086 5.672571 17 H 2.738916 3.798555 2.846894 4.244122 4.037135 18 C 3.128682 3.911490 3.864474 4.608311 4.883101 19 H 4.016453 4.890434 4.595554 4.814489 5.155414 20 H 3.732990 4.313477 4.606771 5.579150 5.884588 21 H 3.199489 3.479931 4.167895 4.340068 4.903328 22 C 4.630678 5.457158 4.918107 3.124272 3.869084 23 H 5.590632 6.333909 5.902596 3.692225 4.578296 24 H 4.883078 5.779040 5.239573 4.037380 4.634165 25 C 4.738573 5.649240 4.669990 2.559007 3.048351 26 H 4.223565 5.230875 4.036662 2.741497 2.856489 27 C 4.778744 5.507164 4.569108 1.554418 2.197083 28 H 5.499805 6.125526 5.418607 2.181916 3.055226 29 H 5.791209 6.727970 5.676819 3.503983 3.938588 30 H 5.419595 6.156094 5.007224 2.186692 2.400372 11 12 13 14 15 11 H 0.000000 12 C 5.515957 0.000000 13 H 6.169194 1.095780 0.000000 14 H 6.126696 1.098349 1.756311 0.000000 15 C 5.661652 1.540431 2.183804 2.158744 0.000000 16 H 6.741600 2.176852 2.451140 2.552292 1.096343 17 H 5.254016 2.162850 2.564229 3.061006 1.098535 18 C 5.449022 2.558742 3.505318 2.729922 1.547730 19 H 5.726688 3.492698 4.333631 3.776522 2.176445 20 H 6.340808 2.923570 3.830663 2.681188 2.161464 21 H 4.792293 3.388144 4.480687 3.173796 3.305610 22 C 3.899276 5.025480 5.909345 5.532817 4.133139 23 H 4.256244 6.048464 6.967591 6.478437 5.176142 24 H 4.899251 4.932463 5.788490 5.394232 3.777597 25 C 3.467045 5.284738 5.973071 6.034404 4.464730 26 H 3.800714 4.615909 5.171832 5.478314 3.759742 27 C 2.186508 5.725838 6.387738 6.479681 5.286129 28 H 2.375849 6.488781 7.242709 7.132404 6.048291 29 H 4.319756 6.236433 6.877511 6.998479 5.275461 30 H 2.666139 6.378728 6.906530 7.226921 5.960782 16 17 18 19 20 16 H 0.000000 17 H 1.757467 0.000000 18 C 2.174582 2.180718 0.000000 19 H 2.568326 2.431200 1.096488 0.000000 20 H 2.398406 3.055420 1.096670 1.750377 0.000000 21 H 4.105879 3.910435 2.179262 2.898156 2.272785 22 C 4.935766 3.814256 3.240231 2.783592 4.107903 23 H 5.947591 4.903649 4.139664 3.623415 4.877345 24 H 4.387397 3.528868 2.811989 2.045724 3.596346 25 C 5.281046 3.786458 4.078623 3.670213 5.106351 26 H 4.520000 2.918506 3.727286 3.381901 4.808091 27 C 6.241292 4.634738 4.988666 4.844420 6.009142 28 H 7.014667 5.509675 5.513148 5.329429 6.452462 29 H 5.970756 4.538676 4.875830 4.274374 5.864489 30 H 6.868884 5.172048 5.860146 5.682462 6.917972 21 22 23 24 25 21 H 0.000000 22 C 3.534717 0.000000 23 H 4.112125 1.097143 0.000000 24 H 3.637737 1.096848 1.749668 0.000000 25 C 4.644055 1.546136 2.156192 2.179520 0.000000 26 H 4.693516 2.184779 3.060185 2.458476 1.098368 27 C 5.029158 2.548100 2.881246 3.491953 1.539678 28 H 5.233878 2.708961 2.617694 3.753096 2.155989 29 H 5.579939 2.171704 2.404058 2.552345 1.096562 30 H 6.059403 3.496070 3.791200 4.334361 2.183801 26 27 28 29 30 26 H 0.000000 27 C 2.165757 0.000000 28 H 3.061209 1.098307 0.000000 29 H 1.758345 2.175596 2.549323 0.000000 30 H 2.571569 1.095168 1.755113 2.449454 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790597 -0.673312 -1.079470 2 6 0 -0.797923 -0.665981 -1.090469 3 6 0 -0.671171 0.779198 -0.627039 4 6 0 0.672640 0.774368 -0.622698 5 1 0 -1.188384 -0.792677 -2.109382 6 6 0 1.790953 1.592203 -0.062734 7 1 0 2.236759 2.256613 -0.816451 8 1 0 1.415017 2.243098 0.737698 9 6 0 -1.778490 1.601492 -0.052488 10 1 0 -1.382574 2.247241 0.742932 11 1 0 -2.233735 2.272106 -0.794429 12 6 0 2.870705 0.619588 0.486064 13 1 0 3.470732 1.121388 1.253461 14 1 0 3.564481 0.350224 -0.321704 15 6 0 2.240217 -0.670504 1.043805 16 1 0 2.996183 -1.261976 1.573564 17 1 0 1.478675 -0.401965 1.788600 18 6 0 1.601642 -1.530729 -0.073201 19 1 0 0.984475 -2.317919 0.375935 20 1 0 2.403326 -2.048849 -0.613146 21 1 0 1.198725 -0.810911 -2.090304 22 6 0 -1.638417 -1.519204 -0.104562 23 1 0 -2.473310 -1.974980 -0.651320 24 1 0 -1.059755 -2.355084 0.307179 25 6 0 -2.224512 -0.666956 1.044656 26 1 0 -1.439741 -0.417076 1.771365 27 6 0 -2.855056 0.632972 0.512482 28 1 0 -3.567773 0.374087 -0.282057 29 1 0 -2.974554 -1.255001 1.586956 30 1 0 -3.435663 1.132881 1.295029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6467529 0.7412204 0.6362156 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.494011810789 -1.272375640694 -2.039902710660 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 -1.507855944443 -1.258521759558 -2.060687808396 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 -1.268329105759 1.472470739593 -1.184932026632 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 1.271105657691 1.463343109554 -1.176728725490 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 H5 Shell 5 S 6 bf 17 - 17 -2.245720323851 -1.497942428231 -3.986154331632 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 C6 Shell 6 SP 6 bf 18 - 21 3.384411112400 3.008827071049 -0.118550121214 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 22 - 22 4.226862485796 4.264379927128 -1.542868832915 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 23 - 23 2.673995151364 4.238840433040 1.394047146784 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 C9 Shell 9 SP 6 bf 24 - 27 -3.360858602798 3.026381408633 -0.099187987257 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 H10 Shell 10 S 6 bf 28 - 28 -2.612685669683 4.246670094733 1.403937973363 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 H11 Shell 11 S 6 bf 29 - 29 -4.221146849998 4.293658295160 -1.501253284016 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 C12 Shell 12 SP 6 bf 30 - 33 5.424846500853 1.170850885174 0.918527801061 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 34 - 34 6.558733297596 2.119115345770 2.368697966259 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 35 - 35 6.735893087745 0.661826564592 -0.607932497848 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 C15 Shell 15 SP 6 bf 36 - 39 4.233396608071 -1.267069562436 1.972505544143 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 40 - 40 5.661965202568 -2.384789799930 2.973604970574 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 41 - 41 2.794290839903 -0.759604253165 3.379964119285 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 C18 Shell 18 SP 6 bf 42 - 45 3.026664580926 -2.892659104960 -0.138329884647 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 H19 Shell 19 S 6 bf 46 - 46 1.860387824573 -4.380232503396 0.710414151772 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 47 - 47 4.541627688566 -3.871764159755 -1.158678061468 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 48 - 48 2.265261932065 -1.532400143636 -3.950102136469 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 C22 Shell 22 SP 6 bf 49 - 52 -3.096159581297 -2.870879401711 -0.197593585901 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 H23 Shell 23 S 6 bf 53 - 53 -4.673878787308 -3.732171062581 -1.230816466865 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 54 - 54 -2.002647035047 -4.450463790534 0.580484141780 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 C25 Shell 25 SP 6 bf 55 - 58 -4.203718458813 -1.260363974147 1.974113701082 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 H26 Shell 26 S 6 bf 59 - 59 -2.720716144772 -0.788159355704 3.347394689385 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 C27 Shell 27 SP 6 bf 60 - 63 -5.395273688986 1.196144056950 0.968450586040 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 H28 Shell 28 S 6 bf 64 - 64 -6.742113677943 0.706922441125 -0.533010525857 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 -5.621092537607 -2.371607836851 2.998912182946 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -6.492461815772 2.140835267547 2.447250102151 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 421.2233024109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.147258544898E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0003 ********************************************************************** 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 -- -1.11652 -1.05257 -1.00858 -0.96359 -0.92980 Alpha occ. eigenvalues -- -0.85837 -0.81860 -0.80613 -0.74271 -0.70075 Alpha occ. eigenvalues -- -0.67600 -0.61133 -0.60011 -0.59029 -0.56208 Alpha occ. eigenvalues -- -0.56137 -0.52352 -0.51275 -0.51184 -0.49818 Alpha occ. eigenvalues -- -0.47017 -0.46631 -0.46214 -0.45100 -0.44165 Alpha occ. eigenvalues -- -0.43692 -0.43171 -0.41709 -0.40814 -0.40478 Alpha occ. eigenvalues -- -0.38918 -0.37685 -0.32083 Alpha virt. eigenvalues -- 0.05671 0.13478 0.13836 0.14908 0.15455 Alpha virt. eigenvalues -- 0.15735 0.16025 0.16439 0.16486 0.17367 Alpha virt. eigenvalues -- 0.17476 0.18245 0.19554 0.19582 0.21135 Alpha virt. eigenvalues -- 0.21319 0.21463 0.21965 0.22546 0.22666 Alpha virt. eigenvalues -- 0.22790 0.23100 0.23278 0.23454 0.24039 Alpha virt. eigenvalues -- 0.24129 0.24154 0.24445 0.24461 0.24703 Alpha virt. eigenvalues -- 0.24888 0.25174 0.25471 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11652 -1.05257 -1.00858 -0.96359 -0.92980 1 1 C 1S 0.36927 -0.13074 -0.21188 0.13527 0.10938 2 1PX -0.07915 -0.07970 0.11482 0.02706 0.07132 3 1PY 0.08373 -0.00911 -0.07403 -0.12764 -0.06949 4 1PZ 0.05512 -0.04469 0.03246 0.03120 0.03733 5 2 C 1S 0.36958 0.12644 -0.21287 0.13441 -0.11240 6 1PX 0.07889 -0.08163 -0.11532 -0.02831 0.07215 7 1PY 0.08283 0.00768 -0.07387 -0.12712 0.06828 8 1PZ 0.05640 0.04436 0.03132 0.02977 -0.03434 9 3 C 1S 0.38462 0.13163 -0.17277 -0.25184 0.09674 10 1PX 0.09505 -0.11784 -0.14960 -0.02494 -0.08983 11 1PY -0.10578 -0.00378 0.10166 -0.11625 0.07871 12 1PZ -0.00809 0.02755 0.07627 -0.04278 0.03385 13 4 C 1S 0.38399 -0.13686 -0.17056 -0.25089 -0.09662 14 1PX -0.09618 -0.11672 0.15204 0.02487 -0.09074 15 1PY -0.10506 0.00556 0.10121 -0.11647 -0.07695 16 1PZ -0.00929 -0.02631 0.07667 -0.04088 -0.03072 17 5 H 1S 0.12854 0.05282 -0.08331 0.06197 -0.05327 18 6 C 1S 0.15873 -0.26146 0.19680 -0.31875 -0.33697 19 1PX -0.03489 -0.02868 0.07730 0.03631 -0.02388 20 1PY -0.06135 0.07015 -0.02786 0.00092 -0.00459 21 1PZ -0.00919 -0.01418 0.04686 0.01060 -0.00145 22 7 H 1S 0.05502 -0.10094 0.08087 -0.14170 -0.15939 23 8 H 1S 0.06280 -0.09934 0.08642 -0.15047 -0.14877 24 9 C 1S 0.16027 0.25932 0.19195 -0.32127 0.33875 25 1PX 0.03461 -0.02952 -0.07659 -0.03670 -0.02316 26 1PY -0.06208 -0.06965 -0.02689 0.00133 0.00480 27 1PZ -0.00923 0.01483 0.04738 0.01025 0.00274 28 10 H 1S 0.06371 0.09831 0.08406 -0.15210 0.14996 29 11 H 1S 0.05527 0.10010 0.07918 -0.14238 0.15988 30 12 C 1S 0.13968 -0.32081 0.33200 -0.10346 -0.15890 31 1PX -0.04637 0.06092 -0.03236 0.03133 0.02482 32 1PY -0.01841 0.02653 -0.02257 -0.10324 -0.12880 33 1PZ -0.01129 0.00713 0.01377 0.03513 0.04255 34 13 H 1S 0.04706 -0.12539 0.14484 -0.05090 -0.08114 35 14 H 1S 0.05984 -0.13723 0.14016 -0.03560 -0.06167 36 15 C 1S 0.15950 -0.30415 0.29377 0.17541 0.20510 37 1PX -0.02403 -0.00270 0.03084 -0.03229 -0.03838 38 1PY 0.01290 -0.03832 0.04581 -0.09278 -0.11352 39 1PZ -0.04632 0.05787 -0.02289 -0.03154 -0.03129 40 16 H 1S 0.05426 -0.11980 0.12920 0.08753 0.10503 41 17 H 1S 0.07354 -0.12483 0.12266 0.06720 0.07884 42 18 C 1S 0.20218 -0.23056 0.10792 0.32439 0.33457 43 1PX -0.03436 -0.03198 0.07029 -0.00648 0.02676 44 1PY 0.06335 -0.06230 0.01369 -0.01032 -0.00039 45 1PZ -0.01656 -0.02379 0.07467 0.00965 0.02218 46 19 H 1S 0.08512 -0.07723 0.04240 0.16564 0.14272 47 20 H 1S 0.07433 -0.09999 0.05449 0.14697 0.15876 48 21 H 1S 0.12807 -0.05495 -0.08202 0.06242 0.05142 49 22 C 1S 0.20330 0.23277 0.10924 0.32190 -0.33363 50 1PX 0.03526 -0.03102 -0.06969 0.00705 0.02539 51 1PY 0.06354 0.06238 0.01379 -0.01071 0.00038 52 1PZ -0.01448 0.02637 0.07545 0.00996 -0.02121 53 23 H 1S 0.07534 0.10223 0.05600 0.14503 -0.15813 54 24 H 1S 0.08424 0.07808 0.04271 0.16446 -0.14292 55 25 C 1S 0.16264 0.30616 0.29240 0.17356 -0.20164 56 1PX 0.02303 -0.00482 -0.03189 0.02945 -0.03486 57 1PY 0.01343 0.03848 0.04516 -0.09294 0.11347 58 1PZ -0.04759 -0.05864 -0.02264 -0.03368 0.03456 59 26 H 1S 0.07505 0.12465 0.12098 0.06607 -0.07628 60 27 C 1S 0.14211 0.32165 0.32894 -0.10468 0.15983 61 1PX 0.04645 0.05990 0.03122 -0.03219 0.02570 62 1PY -0.01942 -0.02838 -0.02422 -0.10370 0.12901 63 1PZ -0.01228 -0.00848 0.01272 0.03459 -0.04118 64 28 H 1S 0.06091 0.13807 0.13954 -0.03550 0.06123 65 29 H 1S 0.05541 0.12087 0.12894 0.08686 -0.10351 66 30 H 1S 0.04796 0.12570 0.14343 -0.05156 0.08180 6 7 8 9 10 O O O O O Eigenvalues -- -0.85837 -0.81860 -0.80613 -0.74271 -0.70075 1 1 C 1S -0.25202 -0.01411 0.26334 -0.19248 0.22343 2 1PX -0.13080 0.09631 -0.02858 -0.09932 0.08742 3 1PY -0.00189 -0.14298 -0.10046 0.03913 0.14951 4 1PZ -0.02072 0.05034 -0.10530 0.03545 -0.04018 5 2 C 1S 0.25379 -0.01311 0.26128 0.19195 -0.22798 6 1PX -0.13226 -0.09945 0.03013 -0.09997 0.07978 7 1PY 0.00290 -0.14239 -0.09982 -0.03507 -0.14774 8 1PZ 0.01756 0.04798 -0.10544 -0.03957 0.04000 9 3 C 1S 0.18912 -0.03619 -0.24822 -0.06510 -0.21248 10 1PX -0.13808 -0.12316 -0.14352 0.05559 0.13466 11 1PY -0.01564 0.13394 -0.11670 -0.10610 0.10298 12 1PZ -0.00457 0.07120 -0.06901 -0.05313 0.03609 13 4 C 1S -0.18947 -0.03578 -0.24805 0.06729 0.21920 14 1PX -0.13771 0.12415 0.14303 0.05526 0.13042 15 1PY 0.01639 0.13365 -0.11870 0.10604 -0.10190 16 1PZ 0.00365 0.07129 -0.06830 0.05000 -0.03550 17 5 H 1S 0.13344 0.00411 0.17833 0.13440 -0.13464 18 6 C 1S -0.17982 0.27019 0.02705 0.17891 -0.11551 19 1PX 0.08839 -0.04718 0.18190 -0.13625 -0.11974 20 1PY -0.01074 0.08609 -0.00493 0.08214 -0.15714 21 1PZ 0.07315 -0.02974 0.03390 -0.02771 -0.06059 22 7 H 1S -0.09184 0.15169 0.03977 0.08953 -0.11609 23 8 H 1S -0.06962 0.14941 -0.01179 0.12366 -0.11108 24 9 C 1S 0.17978 0.26923 0.02937 -0.17974 0.11129 25 1PX 0.08683 0.04685 -0.18277 -0.13612 -0.11561 26 1PY 0.01050 0.08577 -0.00316 -0.08144 0.15432 27 1PZ -0.07419 -0.03036 0.03664 0.02920 0.05976 28 10 H 1S 0.06974 0.14889 -0.01117 -0.12423 0.10670 29 11 H 1S 0.09176 0.15139 0.04170 -0.08972 0.11397 30 12 C 1S 0.23387 -0.18735 0.23206 -0.27451 -0.04433 31 1PX 0.06645 -0.07025 0.07073 -0.15038 -0.06701 32 1PY -0.08186 0.11335 0.09451 -0.02777 -0.13241 33 1PZ 0.09152 -0.08552 -0.04804 0.03733 0.03968 34 13 H 1S 0.14208 -0.11205 0.13357 -0.16769 -0.06382 35 14 H 1S 0.10055 -0.08771 0.13882 -0.19572 -0.04621 36 15 C 1S 0.24202 -0.18588 -0.21952 0.22199 0.12730 37 1PX 0.09061 -0.09244 0.05334 -0.08030 0.00452 38 1PY 0.07135 -0.10511 0.09827 -0.10979 0.10489 39 1PZ 0.07597 -0.07405 -0.05868 0.11035 0.06882 40 16 H 1S 0.14420 -0.10915 -0.12593 0.13670 0.04648 41 17 H 1S 0.11097 -0.08899 -0.13268 0.16193 0.09810 42 18 C 1S -0.19574 0.27464 -0.03606 -0.02245 -0.23555 43 1PX 0.05900 -0.03751 -0.06705 0.03951 -0.04292 44 1PY 0.00331 -0.09289 0.00791 -0.01163 0.20283 45 1PZ 0.11976 -0.05165 -0.16154 0.17960 -0.02977 46 19 H 1S -0.07642 0.17240 -0.03700 0.02367 -0.18075 47 20 H 1S -0.09861 0.14824 0.00131 -0.04523 -0.17867 48 21 H 1S -0.13190 0.00367 0.17940 -0.13365 0.13381 49 22 C 1S 0.19678 0.27437 -0.03762 0.02178 0.24010 50 1PX 0.05780 0.03446 0.06627 0.03526 -0.05607 51 1PY -0.00265 -0.09259 0.00887 0.01419 -0.20395 52 1PZ -0.12205 -0.05513 -0.16090 -0.18020 0.02392 53 23 H 1S 0.09918 0.14671 0.00054 0.04716 0.18264 54 24 H 1S 0.07716 0.17300 -0.03629 -0.02448 0.18364 55 25 C 1S -0.24139 -0.18628 -0.22039 -0.22267 -0.13096 56 1PX 0.08771 0.08837 -0.05328 -0.08210 -0.00418 57 1PY -0.07099 -0.10510 0.10035 0.11233 -0.10617 58 1PZ -0.07871 -0.07787 -0.05554 -0.10700 -0.07723 59 26 H 1S -0.11044 -0.08939 -0.13276 -0.16225 -0.10559 60 27 C 1S -0.23303 -0.18702 0.23454 0.27514 0.04583 61 1PX 0.06518 0.06884 -0.07145 -0.15174 -0.07049 62 1PY 0.08187 0.11283 0.09697 0.02924 0.12941 63 1PZ -0.09188 -0.08645 -0.04571 -0.03361 -0.04138 64 28 H 1S -0.10027 -0.08700 0.13974 0.19623 0.05122 65 29 H 1S -0.14395 -0.10919 -0.12646 -0.13691 -0.04734 66 30 H 1S -0.14163 -0.11209 0.13544 0.16857 0.06289 11 12 13 14 15 O O O O O Eigenvalues -- -0.67600 -0.61133 -0.60011 -0.59029 -0.56208 1 1 C 1S 0.18701 0.01150 -0.01798 0.18878 0.06179 2 1PX -0.06085 -0.14139 -0.17775 0.08448 0.09799 3 1PY -0.04761 -0.04445 -0.06791 -0.12212 -0.07370 4 1PZ -0.16229 0.27960 -0.12431 -0.11436 -0.19321 5 2 C 1S 0.18395 0.01506 -0.01011 -0.18661 -0.03988 6 1PX 0.06418 0.13381 0.17489 0.09774 -0.04005 7 1PY -0.05295 -0.05556 -0.07486 0.11667 -0.10538 8 1PZ -0.15917 0.27640 -0.12957 0.11714 0.10759 9 3 C 1S -0.17425 -0.07540 -0.01287 0.17374 0.02994 10 1PX -0.16857 0.03875 0.25622 -0.12701 0.02231 11 1PY -0.01864 -0.13965 0.08765 0.04308 0.05217 12 1PZ -0.02674 0.14504 -0.06927 0.02411 0.15421 13 4 C 1S -0.16762 -0.06519 -0.00490 -0.17777 0.01793 14 1PX 0.17300 -0.03386 -0.24938 -0.14050 -0.02825 15 1PY -0.02139 -0.14007 0.09015 -0.04449 0.10954 16 1PZ -0.02689 0.14642 -0.06892 -0.02225 0.02351 17 5 H 1S 0.17075 -0.19331 0.03838 -0.19669 -0.06925 18 6 C 1S 0.14433 -0.00756 -0.01026 0.04768 0.00234 19 1PX -0.01098 0.04397 0.01147 0.07834 -0.11288 20 1PY 0.11075 -0.04011 0.22858 0.22777 0.12331 21 1PZ 0.01997 0.19198 0.07368 0.19698 -0.07334 22 7 H 1S 0.09751 -0.09521 0.05641 0.04602 0.05650 23 8 H 1S 0.12194 0.06339 0.12162 0.19133 0.04340 24 9 C 1S 0.14718 -0.00506 -0.00770 -0.04676 -0.04829 25 1PX 0.00628 -0.04791 -0.01167 0.07342 0.14165 26 1PY 0.11542 -0.03158 0.23886 -0.21398 -0.20922 27 1PZ 0.02177 0.19366 0.08261 -0.18541 0.29644 28 10 H 1S 0.12436 0.06676 0.13004 -0.17851 0.07541 29 11 H 1S 0.10156 -0.08881 0.05924 -0.04649 -0.29225 30 12 C 1S -0.17877 0.04197 0.02069 -0.04105 -0.04566 31 1PX -0.15404 -0.08728 0.19409 -0.02714 0.12847 32 1PY -0.00183 0.12470 0.11835 0.14066 -0.11290 33 1PZ 0.07150 0.09804 0.16260 0.22394 0.03303 34 13 H 1S -0.10597 0.07219 0.19543 0.12133 0.00655 35 14 H 1S -0.17653 -0.08958 -0.00709 -0.16289 0.04009 36 15 C 1S 0.19124 -0.04860 -0.02232 0.03829 0.03255 37 1PX -0.05663 -0.19363 0.09968 -0.04395 0.25987 38 1PY -0.00002 0.12021 -0.09228 0.05575 -0.06753 39 1PZ 0.17363 0.05250 0.18363 0.20813 0.05861 40 16 H 1S 0.11783 -0.13930 0.12910 0.04598 0.18745 41 17 H 1S 0.18681 0.11294 0.01265 0.14040 -0.08907 42 18 C 1S -0.15924 0.00868 0.00521 -0.04466 -0.07147 43 1PX -0.04064 -0.27873 -0.04939 -0.12048 0.16355 44 1PY 0.10520 0.03899 -0.25036 0.01717 -0.03196 45 1PZ 0.02424 0.07307 0.04354 -0.10990 -0.16891 46 19 H 1S -0.10504 0.12023 0.16270 -0.01475 -0.12599 47 20 H 1S -0.13136 -0.17068 0.04439 -0.04933 0.11940 48 21 H 1S 0.17298 -0.19942 0.02805 0.19412 0.19000 49 22 C 1S -0.15189 0.01176 0.00404 0.04348 0.07988 50 1PX 0.04909 0.27682 0.04907 -0.11890 0.12524 51 1PY 0.09800 0.02669 -0.25580 -0.02245 0.03425 52 1PZ 0.02749 0.06650 0.03641 0.11134 -0.05011 53 23 H 1S -0.12849 -0.16699 0.03727 0.05054 -0.02286 54 24 H 1S -0.09968 0.11585 0.16786 0.01890 0.04505 55 25 C 1S 0.18931 -0.04864 -0.02045 -0.04033 -0.05338 56 1PX 0.06316 0.19609 -0.09639 -0.05184 0.20021 57 1PY -0.00496 0.11081 -0.09518 -0.05357 0.24839 58 1PZ 0.17259 0.05020 0.19397 -0.20041 -0.06760 59 26 H 1S 0.18639 0.11266 0.01668 -0.13862 0.08098 60 27 C 1S -0.17553 0.04167 0.01898 0.03987 0.07955 61 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11 H 1S 0.02999 0.11382 -0.30237 -0.23291 0.08219 30 12 C 1S 0.07466 -0.10761 -0.06455 0.01883 -0.05849 31 1PX -0.07791 -0.00284 0.00063 0.04994 0.00220 32 1PY -0.06738 -0.09805 -0.13950 0.12585 -0.06976 33 1PZ -0.10577 -0.09246 -0.27656 0.28545 0.01616 34 13 H 1S 0.08763 0.17474 0.28314 -0.27719 0.05252 35 14 H 1S -0.10521 -0.01885 -0.19664 0.19998 0.03862 36 15 C 1S -0.04512 -0.06581 -0.07756 0.07079 -0.08365 37 1PX 0.24658 -0.29177 -0.04765 -0.15167 -0.27173 38 1PY -0.17214 0.18536 0.09861 0.04085 0.16248 39 1PZ 0.09239 -0.01179 0.00485 -0.01083 0.01253 40 16 H 1S -0.26373 0.33131 0.12800 0.07838 0.30176 41 17 H 1S 0.21161 -0.20226 -0.00878 -0.15579 -0.17762 42 18 C 1S 0.11499 -0.12790 -0.00203 -0.01717 -0.00475 43 1PX 0.19265 0.16082 0.02219 0.05930 0.27694 44 1PY 0.10717 0.06267 0.01635 -0.06265 0.02061 45 1PZ -0.14645 -0.03303 0.06384 -0.05691 -0.10548 46 19 H 1S 0.18052 0.21242 -0.00283 0.03075 0.23002 47 20 H 1S -0.25011 -0.01713 0.02126 -0.07993 -0.22226 48 21 H 1S -0.04537 -0.02083 0.04560 -0.09256 -0.18805 49 22 C 1S -0.11692 -0.13776 0.00230 -0.02279 0.00979 50 1PX 0.20793 -0.17668 0.02283 -0.06763 0.26847 51 1PY -0.13141 0.07702 -0.01358 -0.05443 -0.05979 52 1PZ 0.14832 -0.03432 -0.06245 -0.05960 0.11555 53 23 H 1S 0.26618 -0.02537 -0.01870 -0.07918 0.21469 54 24 H 1S -0.19806 0.23485 0.00195 0.03914 -0.24458 55 25 C 1S 0.04942 -0.07414 0.07619 0.07030 0.08792 56 1PX 0.24115 0.32132 -0.05594 0.15685 -0.24214 57 1PY 0.17099 0.19472 -0.09913 0.03958 -0.12983 58 1PZ -0.10627 -0.02048 -0.00496 -0.01546 -0.00352 59 26 H 1S -0.20646 -0.21897 0.01490 -0.15904 0.14480 60 27 C 1S -0.07747 -0.11366 0.06242 0.01640 0.05124 61 1PX -0.07876 0.00099 0.00959 -0.04026 -0.00859 62 1PY 0.07350 -0.10152 0.13490 0.12606 0.06209 63 1PZ 0.11162 -0.08511 0.26825 0.29664 -0.03438 64 28 H 1S 0.10853 -0.00939 0.19189 0.21061 -0.05381 65 29 H 1S 0.26160 0.36210 -0.13200 0.08240 -0.27163 66 30 H 1S -0.09259 0.17533 -0.27379 -0.28174 -0.03697 56 57 58 59 60 V V V V V Eigenvalues -- 0.23278 0.23454 0.24039 0.24129 0.24154 1 1 C 1S -0.24360 0.12722 -0.01272 0.17066 0.12762 2 1PX -0.16274 -0.02967 0.01394 0.11727 0.09382 3 1PY 0.01080 0.04502 -0.02905 -0.04687 -0.04041 4 1PZ 0.23316 -0.08547 0.01613 -0.31182 -0.09014 5 2 C 1S -0.26812 -0.13856 0.00087 -0.18294 0.11087 6 1PX 0.14875 -0.02462 -0.02299 0.11932 -0.08479 7 1PY 0.00852 -0.04550 -0.03274 0.04509 -0.03571 8 1PZ 0.24404 0.09549 -0.00394 0.32053 -0.06384 9 3 C 1S 0.00818 0.23772 -0.02042 -0.10707 0.00824 10 1PX -0.02765 0.29456 0.05237 -0.11460 -0.01044 11 1PY -0.03885 -0.02362 -0.05962 -0.00996 0.03475 12 1PZ -0.03716 0.01652 -0.02654 -0.06882 0.01506 13 4 C 1S 0.01519 -0.23591 -0.02504 0.10387 0.01038 14 1PX 0.01581 0.29627 -0.04864 -0.12015 0.00838 15 1PY -0.02608 0.01987 -0.06168 0.00166 0.03367 16 1PZ -0.02851 -0.01558 -0.03046 0.06339 0.01883 17 5 H 1S 0.42228 0.16681 -0.01825 0.41905 -0.16017 18 6 C 1S -0.03859 0.14788 0.35642 -0.03440 -0.15727 19 1PX 0.02189 -0.09073 0.00313 0.00379 0.01396 20 1PY -0.02512 0.16660 0.19044 -0.00440 -0.09774 21 1PZ -0.05020 0.19326 0.01520 -0.04045 -0.02089 22 7 H 1S -0.00417 -0.02348 -0.30554 0.00411 0.12412 23 8 H 1S 0.07680 -0.34276 -0.31241 0.05636 0.15449 24 9 C 1S -0.03979 -0.14611 0.34943 0.07285 -0.15610 25 1PX -0.00370 -0.10013 -0.00406 0.01239 -0.01964 26 1PY -0.02141 -0.16171 0.18780 0.02665 -0.10115 27 1PZ -0.03700 -0.19898 0.01176 0.04510 -0.01967 28 10 H 1S 0.06097 0.34585 -0.30304 -0.09429 0.15528 29 11 H 1S 0.01037 0.01462 -0.30372 -0.03247 0.12354 30 12 C 1S -0.02494 -0.05619 -0.11462 0.17901 -0.05198 31 1PX -0.05858 -0.04006 -0.01537 0.11888 -0.05693 32 1PY 0.02712 -0.06649 -0.06319 0.01175 0.05688 33 1PZ 0.11639 -0.12510 -0.01164 -0.04189 0.03284 34 13 H 1S -0.04530 0.16547 0.12004 -0.13937 0.01357 35 14 H 1S 0.12709 -0.03935 0.06792 -0.19675 0.08500 36 15 C 1S -0.04926 0.00348 0.12701 0.04199 0.08131 37 1PX 0.01782 0.05873 -0.02437 -0.03028 0.07665 38 1PY -0.06590 -0.01593 -0.02203 -0.00647 -0.07799 39 1PZ -0.05887 0.01377 0.05810 0.06182 -0.02949 40 16 H 1S 0.01110 -0.05579 -0.10235 -0.03033 -0.12829 41 17 H 1S 0.08517 0.03571 -0.12194 -0.07913 0.01691 42 18 C 1S -0.12101 -0.04570 -0.14030 0.01250 -0.30087 43 1PX 0.08063 -0.05339 -0.02508 -0.08771 -0.13740 44 1PY 0.14997 0.04806 0.07393 0.00283 0.14293 45 1PZ -0.13925 0.04697 -0.00914 0.07709 0.09673 46 19 H 1S 0.23973 0.01485 0.11261 -0.08553 0.14893 47 20 H 1S 0.00566 0.11072 0.12887 0.09831 0.37357 48 21 H 1S 0.40160 -0.14858 0.01003 -0.40303 -0.19655 49 22 C 1S -0.12523 0.04418 -0.15053 0.00791 -0.30792 50 1PX -0.03091 -0.06074 0.03547 -0.09378 0.13498 51 1PY 0.15401 -0.03900 0.07784 -0.00541 0.13611 52 1PZ -0.11880 -0.05375 -0.00170 -0.08400 0.08871 53 23 H 1S 0.04270 -0.11425 0.14383 -0.12139 0.36423 54 24 H 1S 0.20948 -0.00758 0.11728 0.07287 0.16676 55 25 C 1S -0.03481 -0.00632 0.13125 -0.04118 0.08316 56 1PX -0.06797 0.05835 0.02328 -0.02435 -0.08311 57 1PY -0.09282 0.01223 -0.02542 0.00798 -0.07443 58 1PZ -0.06214 -0.01668 0.05732 -0.05353 -0.03555 59 26 H 1S 0.11702 -0.03256 -0.12364 0.07190 0.02175 60 27 C 1S -0.01708 0.05659 -0.11206 -0.16263 -0.08278 61 1PX 0.06197 -0.03451 0.01412 0.10378 0.07590 62 1PY 0.03595 0.06767 -0.06046 -0.02104 0.05540 63 1PZ 0.10832 0.13558 -0.01273 0.03244 0.03550 64 28 H 1S 0.11879 0.04744 0.06554 0.17384 0.11424 65 29 H 1S -0.04038 0.05659 -0.10756 0.03220 -0.12888 66 30 H 1S -0.04886 -0.17165 0.11744 0.13133 0.03807 61 62 63 64 65 V V V V V Eigenvalues -- 0.24445 0.24461 0.24703 0.24888 0.25174 1 1 C 1S -0.06685 0.03062 0.05387 -0.08874 0.00466 2 1PX -0.04261 0.03674 0.03484 0.00735 -0.04872 3 1PY 0.01829 -0.04277 -0.01638 -0.00874 0.02520 4 1PZ 0.08434 -0.02326 -0.04571 0.01063 0.11163 5 2 C 1S 0.06816 0.00981 0.04563 0.09308 -0.00692 6 1PX -0.04781 -0.02309 -0.03278 0.00473 -0.04563 7 1PY -0.02944 -0.03290 -0.01201 0.00948 -0.02368 8 1PZ -0.08543 -0.00266 -0.04630 -0.01725 -0.10887 9 3 C 1S 0.07820 -0.01973 -0.00332 -0.08020 0.11393 10 1PX 0.08662 -0.00164 0.01955 -0.13279 0.16874 11 1PY 0.03591 -0.04051 0.00142 0.08632 -0.05316 12 1PZ 0.03292 -0.02183 -0.00038 0.03218 -0.00124 13 4 C 1S -0.07901 0.00953 -0.00874 0.07968 -0.11336 14 1PX 0.08306 -0.02982 -0.00982 -0.13392 0.17020 15 1PY -0.04890 -0.02389 0.00651 -0.08426 0.05251 16 1PZ -0.03822 -0.01041 0.00108 -0.03204 0.00198 17 5 H 1S -0.13539 -0.01764 -0.07309 -0.07698 -0.08528 18 6 C 1S 0.06707 0.06663 0.07564 0.18833 -0.17207 19 1PX -0.10376 -0.03834 0.06004 -0.02413 -0.04925 20 1PY 0.08614 0.06205 0.03028 0.07192 -0.06354 21 1PZ 0.03792 -0.01112 -0.03638 0.02559 0.03082 22 7 H 1S -0.01385 -0.05604 -0.10314 -0.12178 0.16326 23 8 H 1S -0.12821 -0.06703 -0.02877 -0.16814 0.10801 24 9 C 1S -0.04216 0.08653 0.09251 -0.18599 0.17021 25 1PX -0.08123 0.07519 -0.06131 -0.02907 -0.04943 26 1PY -0.05557 0.08918 0.03742 -0.07152 0.06451 27 1PZ -0.03716 0.00133 -0.03269 -0.02699 -0.02975 28 10 H 1S 0.09573 -0.10874 -0.04349 0.16801 -0.10674 29 11 H 1S -0.00394 -0.05766 -0.11566 0.11811 -0.16272 30 12 C 1S 0.38548 0.25273 -0.16121 -0.01897 0.12717 31 1PX 0.22617 0.14475 -0.13257 0.06457 0.07089 32 1PY -0.02261 -0.01821 -0.04735 -0.01601 0.06047 33 1PZ -0.02950 0.01655 0.10312 -0.07372 -0.04730 34 13 H 1S -0.30170 -0.21545 0.10208 0.04190 -0.09494 35 14 H 1S -0.37942 -0.22946 0.21516 -0.05475 -0.13250 36 15 C 1S -0.20295 -0.14752 -0.32227 0.25602 0.21755 37 1PX -0.07851 -0.04758 0.08572 -0.08383 -0.06809 38 1PY -0.00890 -0.04318 0.04059 0.03676 -0.06596 39 1PZ -0.06425 -0.08397 -0.22004 0.19334 0.11314 40 16 H 1S 0.19686 0.12869 0.23465 -0.15223 -0.15619 41 17 H 1S 0.13343 0.12023 0.35904 -0.32823 -0.23064 42 18 C 1S 0.08109 -0.16017 0.01812 0.15039 -0.22612 43 1PX 0.05010 -0.01810 -0.02362 0.01759 0.04431 44 1PY -0.02601 0.10937 0.00248 -0.11420 0.12065 45 1PZ -0.01221 0.04210 0.10521 -0.06441 -0.09429 46 19 H 1S -0.05149 0.12232 -0.05836 -0.13456 0.28518 47 20 H 1S -0.09345 0.17020 0.03605 -0.16196 0.11741 48 21 H 1S 0.13178 -0.05579 -0.08060 0.06895 0.08974 49 22 C 1S -0.12084 -0.11533 0.04401 -0.14133 0.22057 50 1PX 0.05045 0.00686 0.02165 0.02860 0.03333 51 1PY 0.05560 0.08905 -0.01782 0.10737 -0.12202 52 1PZ 0.02325 0.04124 0.09814 0.07743 0.08268 53 23 H 1S 0.13231 0.12635 0.01000 0.16044 -0.11912 54 24 H 1S 0.08658 0.08814 -0.08019 0.12177 -0.27497 55 25 C 1S 0.12957 -0.21251 -0.30281 -0.28613 -0.20628 56 1PX -0.05070 0.06979 -0.08715 -0.10123 -0.06428 57 1PY -0.00526 -0.04289 0.05087 -0.02969 0.06746 58 1PZ 0.03075 -0.10237 -0.20097 -0.21099 -0.10269 59 26 H 1S -0.07924 0.16055 0.33513 0.36485 0.21601 60 27 C 1S -0.25038 0.38409 -0.17626 0.00744 -0.12545 61 1PX 0.14891 -0.22269 0.13744 0.07648 0.06990 62 1PY 0.01260 -0.02244 -0.05222 0.01129 -0.06047 63 1PZ 0.02546 0.00931 0.09250 0.07862 0.04282 64 28 H 1S 0.25055 -0.35936 0.22202 0.06889 0.12975 65 29 H 1S -0.12882 0.19187 0.22221 0.17163 0.14964 66 30 H 1S 0.19175 -0.31883 0.11878 -0.03389 0.09493 66 V Eigenvalues -- 0.25471 1 1 C 1S -0.09643 2 1PX 0.08383 3 1PY -0.13470 4 1PZ 0.02452 5 2 C 1S 0.09611 6 1PX 0.08620 7 1PY 0.13399 8 1PZ -0.02096 9 3 C 1S -0.17020 10 1PX -0.23571 11 1PY 0.13351 12 1PZ 0.06273 13 4 C 1S 0.16983 14 1PX -0.23648 15 1PY -0.13180 16 1PZ -0.06381 17 5 H 1S -0.03281 18 6 C 1S 0.23122 19 1PX -0.00508 20 1PY 0.08761 21 1PZ -0.01846 22 7 H 1S -0.17804 23 8 H 1S -0.16766 24 9 C 1S -0.23256 25 1PX -0.00445 26 1PY -0.09007 27 1PZ 0.01991 28 10 H 1S 0.16836 29 11 H 1S 0.18134 30 12 C 1S 0.02853 31 1PX 0.04593 32 1PY -0.04603 33 1PZ 0.03848 34 13 H 1S -0.03453 35 14 H 1S -0.02758 36 15 C 1S -0.03924 37 1PX -0.02759 38 1PY -0.04658 39 1PZ -0.05149 40 16 H 1S 0.02972 41 17 H 1S 0.04557 42 18 C 1S -0.26081 43 1PX 0.00319 44 1PY 0.17651 45 1PZ -0.00111 46 19 H 1S 0.27816 47 20 H 1S 0.20481 48 21 H 1S 0.03392 49 22 C 1S 0.25552 50 1PX -0.00775 51 1PY -0.17494 52 1PZ -0.00898 53 23 H 1S -0.20353 54 24 H 1S -0.27163 55 25 C 1S 0.04937 56 1PX -0.02054 57 1PY 0.04600 58 1PZ 0.05828 59 26 H 1S -0.05842 60 27 C 1S -0.02946 61 1PX 0.04444 62 1PY 0.04653 63 1PZ -0.04041 64 28 H 1S 0.02774 65 29 H 1S -0.03488 66 30 H 1S 0.03550 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10493 2 1PX 0.01386 0.97288 3 1PY -0.02509 0.01669 0.98521 4 1PZ -0.04490 -0.03464 0.01320 1.04970 5 2 C 1S 0.17358 -0.41689 -0.09877 0.00621 1.10497 6 1PX 0.41573 -0.72502 -0.14899 0.00634 -0.01332 7 1PY -0.10290 0.15754 0.05912 -0.02727 -0.02488 8 1PZ 0.01233 -0.01861 -0.03002 0.06138 -0.04470 9 3 C 1S -0.02368 0.00339 -0.01538 -0.00632 0.20382 10 1PX 0.00329 -0.01844 0.00177 -0.00121 -0.11036 11 1PY -0.01055 0.01050 -0.03267 0.00368 -0.37818 12 1PZ 0.01474 0.01392 0.01338 -0.01343 -0.13741 13 4 C 1S 0.20367 0.05245 0.45038 0.13442 -0.02388 14 1PX 0.10811 0.06098 0.18361 0.05462 -0.00324 15 1PY -0.37911 -0.04482 -0.61662 -0.23228 -0.01038 16 1PZ -0.13727 0.00589 -0.27207 0.04836 0.01505 17 5 H 1S -0.01066 0.01966 0.01928 -0.00448 0.53954 18 6 C 1S -0.00492 -0.01280 -0.02041 -0.00365 0.03240 19 1PX 0.00236 0.01896 0.02831 0.01042 -0.04273 20 1PY 0.01591 0.00572 0.03920 0.00885 -0.02862 21 1PZ 0.01437 0.00734 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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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.877842 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.869115 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.246454 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.879762 0.000000 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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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.868283 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.874622 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.874955 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.259575 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.874214 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868895 25 C 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 C 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 C 4.246556 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.863226 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 4.243080 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.869335 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.879946 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877907 Mulliken charges: 1 1 C -0.112721 2 C -0.113016 3 C -0.053936 4 C -0.054273 5 H 0.124998 6 C -0.250874 7 H 0.138514 8 H 0.137141 9 C -0.250761 10 H 0.137093 11 H 0.138370 12 C -0.242971 13 H 0.122158 14 H 0.130885 15 C -0.246454 16 H 0.120238 17 H 0.135896 18 C -0.259692 19 H 0.131717 20 H 0.125378 21 H 0.125045 22 C -0.259575 23 H 0.125786 24 H 0.131105 25 C -0.246556 26 H 0.136774 27 C -0.243080 28 H 0.130665 29 H 0.120054 30 H 0.122093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012324 2 C 0.011982 3 C -0.053936 4 C -0.054273 6 C 0.024781 9 C 0.024701 12 C 0.010072 15 C 0.009680 18 C -0.002596 22 C -0.002685 25 C 0.010272 27 C 0.009678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0071 Y= -0.1865 Z= 0.6384 Tot= 0.6652 N-N= 4.212233024109D+02 E-N=-7.584207744609D+02 KE=-4.375259396876D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.116518 -1.180382 2 O -1.052574 -1.123574 3 O -1.008582 -1.067421 4 O -0.963589 -1.033810 5 O -0.929805 -0.999709 6 O -0.858374 -0.922548 7 O -0.818595 -0.876133 8 O -0.806135 -0.860859 9 O -0.742708 -0.807351 10 O -0.700753 -0.762152 11 O -0.676003 -0.746020 12 O -0.611334 -0.656751 13 O -0.600114 -0.628653 14 O -0.590295 -0.641120 15 O -0.562076 -0.609219 16 O -0.561368 -0.599362 17 O -0.523519 -0.567898 18 O -0.512747 -0.558018 19 O -0.511836 -0.560047 20 O -0.498183 -0.532162 21 O -0.470173 -0.519362 22 O -0.466306 -0.510525 23 O -0.462144 -0.507743 24 O -0.450998 -0.475079 25 O -0.441651 -0.477672 26 O -0.436918 -0.505466 27 O -0.431715 -0.476980 28 O -0.417088 -0.480095 29 O -0.408144 -0.465690 30 O -0.404784 -0.458717 31 O -0.389184 -0.440354 32 O -0.376851 -0.421454 33 O -0.320830 -0.403970 34 V 0.056710 -0.306956 35 V 0.134778 -0.248907 36 V 0.138357 -0.240919 37 V 0.149079 -0.220718 38 V 0.154548 -0.226060 39 V 0.157355 -0.210927 40 V 0.160250 -0.223355 41 V 0.164395 -0.233993 42 V 0.164863 -0.230795 43 V 0.173665 -0.225300 44 V 0.174759 -0.232977 45 V 0.182452 -0.247921 46 V 0.195535 -0.232452 47 V 0.195825 -0.241059 48 V 0.211350 -0.276345 49 V 0.213191 -0.259140 50 V 0.214627 -0.259474 51 V 0.219651 -0.259086 52 V 0.225456 -0.260109 53 V 0.226664 -0.249410 54 V 0.227900 -0.252243 55 V 0.231001 -0.255001 56 V 0.232777 -0.268537 57 V 0.234544 -0.245407 58 V 0.240390 -0.279647 59 V 0.241290 -0.260066 60 V 0.241542 -0.272379 61 V 0.244453 -0.268621 62 V 0.244615 -0.269408 63 V 0.247035 -0.266695 64 V 0.248883 -0.262713 65 V 0.251737 -0.259491 66 V 0.254711 -0.238346 Total kinetic energy from orbitals=-4.375259396876D+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 0.005246538 -0.012586046 0.008898696 2 6 -0.005485682 -0.012325981 0.008750057 3 6 -0.011031531 0.013359149 0.009367611 4 6 0.011324291 0.013316574 0.008895093 5 1 -0.000830745 -0.000000603 -0.001834241 6 6 -0.005427569 -0.014511687 -0.005137540 7 1 0.000043898 0.001452102 -0.003252978 8 1 -0.001598290 0.002389123 0.003311788 9 6 0.004894834 -0.014523442 -0.004769272 10 1 0.001219610 0.002467447 0.003459826 11 1 0.000031648 0.001256409 -0.003457634 12 6 -0.006551774 0.000260880 -0.002329590 13 1 0.001150392 0.001595055 0.003209540 14 1 0.002943739 0.000077212 -0.003537154 15 6 -0.002284089 0.001845203 -0.006311556 16 1 0.003045290 -0.002149792 0.001664473 17 1 -0.003716762 0.000249213 0.002726082 18 6 -0.005286058 0.011197716 -0.004029929 19 1 -0.004415541 -0.001241417 0.000755611 20 1 0.002580099 -0.002478642 -0.003397670 21 1 0.000581783 0.000143687 -0.001640287 22 6 0.006675818 0.010623416 -0.003914087 23 1 -0.002503336 -0.002406946 -0.003781828 24 1 0.004450396 -0.000923749 0.000620829 25 6 0.001502936 0.001478062 -0.005904200 26 1 0.003823947 0.000090977 0.002309493 27 6 0.006740440 0.001166921 -0.002568497 28 1 -0.003122809 0.000430319 -0.003650170 29 1 -0.002950182 -0.002075677 0.002094912 30 1 -0.001051291 0.001824518 0.003452620 ------------------------------------------------------------------- Cartesian Forces: Max 0.014523442 RMS 0.005444729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015049934 RMS 0.002575911 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00304 0.00339 0.00492 0.00503 0.00683 Eigenvalues --- 0.01175 0.01393 0.02149 0.02246 0.02461 Eigenvalues --- 0.02565 0.02822 0.03186 0.03806 0.03834 Eigenvalues --- 0.04136 0.04149 0.04631 0.04663 0.04807 Eigenvalues --- 0.04810 0.05101 0.05254 0.05486 0.05655 Eigenvalues --- 0.05913 0.05993 0.06849 0.06972 0.07267 Eigenvalues --- 0.07287 0.08063 0.08106 0.08113 0.08156 Eigenvalues --- 0.08191 0.08203 0.08217 0.08758 0.08769 Eigenvalues --- 0.08819 0.09055 0.10608 0.11815 0.12081 Eigenvalues --- 0.12109 0.12800 0.17615 0.18341 0.18923 Eigenvalues --- 0.20552 0.21535 0.23489 0.24099 0.25290 Eigenvalues --- 0.26500 0.26689 0.27105 0.27145 0.27556 Eigenvalues --- 0.27718 0.27742 0.29325 0.32097 0.32144 Eigenvalues --- 0.33769 0.33811 0.33819 0.33845 0.33849 Eigenvalues --- 0.33862 0.33863 0.33865 0.33870 0.33900 Eigenvalues --- 0.34000 0.34033 0.34053 0.34065 0.34073 Eigenvalues --- 0.34090 0.34153 0.34222 0.49820 RFO step: Lambda=-5.66881427D-03 EMin= 3.04039557D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03018573 RMS(Int)= 0.00040139 Iteration 2 RMS(Cart)= 0.00044511 RMS(Int)= 0.00011656 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00197 -0.00396 0.00000 -0.01563 -0.01585 2.98612 R2 2.87731 0.00550 0.00000 0.01756 0.01754 2.89485 R3 2.93093 -0.01452 0.00000 -0.05300 -0.05294 2.87799 R4 2.07637 0.00171 0.00000 0.00496 0.00496 2.08133 R5 2.87796 0.00572 0.00000 0.01781 0.01778 2.89574 R6 2.07586 0.00200 0.00000 0.00580 0.00580 2.08166 R7 2.93147 -0.01505 0.00000 -0.05492 -0.05487 2.87660 R8 2.53946 0.00160 0.00000 0.00277 0.00298 2.54245 R9 2.82350 -0.01413 0.00000 -0.04348 -0.04336 2.78014 R10 2.82388 -0.01471 0.00000 -0.04517 -0.04506 2.77882 R11 2.07721 0.00313 0.00000 0.00910 0.00910 2.08632 R12 2.07499 0.00438 0.00000 0.01270 0.01270 2.08769 R13 2.93548 -0.00447 0.00000 -0.01563 -0.01558 2.91990 R14 2.07563 0.00440 0.00000 0.01277 0.01277 2.08840 R15 2.07651 0.00309 0.00000 0.00898 0.00898 2.08549 R16 2.93742 -0.00513 0.00000 -0.01793 -0.01788 2.91955 R17 2.07072 0.00361 0.00000 0.01039 0.01039 2.08112 R18 2.07558 0.00444 0.00000 0.01290 0.01290 2.08848 R19 2.91099 -0.00021 0.00000 0.00235 0.00215 2.91314 R20 2.07179 0.00406 0.00000 0.01173 0.01173 2.08351 R21 2.07593 0.00449 0.00000 0.01304 0.01304 2.08897 R22 2.92479 -0.00291 0.00000 -0.01027 -0.01023 2.91455 R23 2.07206 0.00369 0.00000 0.01064 0.01064 2.08270 R24 2.07241 0.00473 0.00000 0.01366 0.01366 2.08607 R25 2.07330 0.00479 0.00000 0.01386 0.01386 2.08716 R26 2.07274 0.00328 0.00000 0.00949 0.00949 2.08224 R27 2.92177 -0.00190 0.00000 -0.00672 -0.00667 2.91510 R28 2.07561 0.00428 0.00000 0.01243 0.01243 2.08805 R29 2.90957 0.00070 0.00000 0.00556 0.00534 2.91491 R30 2.07220 0.00417 0.00000 0.01203 0.01203 2.08424 R31 2.07550 0.00457 0.00000 0.01326 0.01326 2.08876 R32 2.06957 0.00386 0.00000 0.01109 0.01109 2.08066 A1 1.49093 0.00103 0.00000 0.00317 0.00320 1.49414 A2 2.12934 -0.00224 0.00000 -0.01870 -0.01894 2.11039 A3 1.94511 0.00002 0.00000 0.00153 0.00164 1.94675 A4 1.95142 0.00059 0.00000 0.00367 0.00370 1.95512 A5 2.00847 -0.00077 0.00000 0.00196 0.00186 2.01033 A6 1.91071 0.00116 0.00000 0.00742 0.00746 1.91817 A7 1.48975 0.00123 0.00000 0.00424 0.00431 1.49406 A8 1.94049 0.00008 0.00000 0.00216 0.00225 1.94274 A9 2.13513 -0.00242 0.00000 -0.02048 -0.02076 2.11437 A10 2.00565 -0.00068 0.00000 0.00368 0.00356 2.00921 A11 1.95371 0.00041 0.00000 0.00313 0.00316 1.95687 A12 1.91079 0.00120 0.00000 0.00691 0.00697 1.91776 A13 1.65168 -0.00133 0.00000 -0.00444 -0.00450 1.64719 A14 2.18655 0.00043 0.00000 -0.00305 -0.00337 2.18319 A15 2.40660 0.00093 0.00000 0.01336 0.01351 2.42011 A16 1.65080 -0.00092 0.00000 -0.00296 -0.00301 1.64779 A17 2.18315 0.00009 0.00000 -0.00390 -0.00417 2.17899 A18 2.41524 0.00084 0.00000 0.01198 0.01209 2.42733 A19 1.95776 -0.00065 0.00000 -0.00962 -0.00955 1.94821 A20 1.91917 -0.00060 0.00000 -0.00063 -0.00074 1.91842 A21 1.88589 0.00032 0.00000 -0.00626 -0.00614 1.87974 A22 1.85500 0.00026 0.00000 0.00523 0.00520 1.86021 A23 1.91643 0.00078 0.00000 0.01104 0.01081 1.92724 A24 1.93007 -0.00012 0.00000 0.00050 0.00062 1.93069 A25 1.91229 -0.00034 0.00000 0.00359 0.00347 1.91576 A26 1.96413 -0.00081 0.00000 -0.01259 -0.01252 1.95161 A27 1.88613 0.00038 0.00000 -0.00536 -0.00524 1.88089 A28 1.85407 0.00032 0.00000 0.00560 0.00561 1.85968 A29 1.93130 -0.00042 0.00000 -0.00172 -0.00156 1.92974 A30 1.91637 0.00084 0.00000 0.01066 0.01038 1.92675 A31 1.91911 -0.00013 0.00000 -0.00514 -0.00521 1.91390 A32 1.91006 0.00042 0.00000 0.00003 0.00007 1.91012 A33 1.94743 -0.00148 0.00000 -0.00529 -0.00538 1.94204 A34 1.85612 -0.00007 0.00000 0.00376 0.00377 1.85989 A35 1.93272 0.00051 0.00000 -0.00644 -0.00641 1.92631 A36 1.89591 0.00085 0.00000 0.01385 0.01380 1.90972 A37 1.92256 0.00039 0.00000 -0.00057 -0.00049 1.92207 A38 1.90127 0.00054 0.00000 0.00528 0.00525 1.90652 A39 1.95308 -0.00068 0.00000 0.00202 0.00193 1.95501 A40 1.85697 0.00003 0.00000 0.00199 0.00196 1.85893 A41 1.91068 -0.00019 0.00000 -0.00079 -0.00078 1.90989 A42 1.91681 -0.00005 0.00000 -0.00796 -0.00792 1.90889 A43 1.95707 -0.00038 0.00000 -0.01036 -0.01043 1.94664 A44 1.94798 -0.00129 0.00000 -0.02063 -0.02060 1.92739 A45 1.90076 -0.00068 0.00000 -0.00048 -0.00046 1.90031 A46 1.91307 0.00094 0.00000 0.00614 0.00571 1.91878 A47 1.89263 0.00107 0.00000 0.01746 0.01756 1.91019 A48 1.84830 0.00045 0.00000 0.01014 0.00999 1.85828 A49 1.90082 -0.00088 0.00000 -0.00208 -0.00205 1.89877 A50 1.95184 -0.00141 0.00000 -0.02302 -0.02299 1.92885 A51 1.95476 -0.00037 0.00000 -0.00969 -0.00983 1.94494 A52 1.84622 0.00052 0.00000 0.01123 0.01104 1.85725 A53 1.88697 0.00128 0.00000 0.02118 0.02130 1.90828 A54 1.91881 0.00099 0.00000 0.00508 0.00460 1.92341 A55 1.92446 -0.00034 0.00000 -0.01347 -0.01343 1.91103 A56 1.94305 -0.00046 0.00000 0.00602 0.00593 1.94897 A57 1.90845 -0.00004 0.00000 0.00286 0.00285 1.91130 A58 1.90627 0.00045 0.00000 0.00155 0.00152 1.90779 A59 1.85824 0.00002 0.00000 0.00063 0.00062 1.85886 A60 1.92152 0.00040 0.00000 0.00211 0.00217 1.92369 A61 1.94770 -0.00173 0.00000 -0.00595 -0.00604 1.94167 A62 1.91067 0.00034 0.00000 -0.00124 -0.00121 1.90946 A63 1.92034 -0.00018 0.00000 -0.00678 -0.00685 1.91349 A64 1.89314 0.00103 0.00000 0.01679 0.01674 1.90988 A65 1.93427 0.00074 0.00000 -0.00602 -0.00602 1.92826 A66 1.85509 -0.00009 0.00000 0.00411 0.00411 1.85921 D1 -0.00339 -0.00006 0.00000 0.00080 0.00081 -0.00258 D2 2.00286 -0.00030 0.00000 0.00661 0.00654 2.00940 D3 -1.97725 -0.00091 0.00000 -0.00200 -0.00199 -1.97923 D4 1.96745 0.00091 0.00000 0.00390 0.00391 1.97135 D5 -2.30949 0.00067 0.00000 0.00971 0.00964 -2.29985 D6 -0.00641 0.00006 0.00000 0.00110 0.00111 -0.00530 D7 -2.01356 0.00037 0.00000 -0.00271 -0.00264 -2.01620 D8 -0.00731 0.00012 0.00000 0.00310 0.00309 -0.00422 D9 2.29577 -0.00049 0.00000 -0.00552 -0.00544 2.29033 D10 0.00384 0.00007 0.00000 -0.00089 -0.00090 0.00294 D11 2.91191 0.00023 0.00000 0.01840 0.01829 2.93020 D12 -2.13811 0.00197 0.00000 0.01754 0.01779 -2.12032 D13 0.76997 0.00214 0.00000 0.03684 0.03697 0.80694 D14 1.95099 0.00050 0.00000 0.00249 0.00263 1.95361 D15 -1.42413 0.00066 0.00000 0.02179 0.02181 -1.40231 D16 -1.84850 -0.00045 0.00000 -0.01576 -0.01560 -1.86410 D17 0.30566 -0.00048 0.00000 -0.03086 -0.03067 0.27499 D18 2.34003 -0.00110 0.00000 -0.03074 -0.03064 2.30939 D19 -0.12843 0.00016 0.00000 -0.01849 -0.01844 -0.14687 D20 2.02573 0.00013 0.00000 -0.03359 -0.03351 1.99222 D21 -2.22309 -0.00049 0.00000 -0.03347 -0.03348 -2.25656 D22 2.11841 0.00051 0.00000 -0.00714 -0.00701 2.11140 D23 -2.01062 0.00049 0.00000 -0.02223 -0.02208 -2.03270 D24 0.02375 -0.00013 0.00000 -0.02212 -0.02204 0.00170 D25 0.00384 0.00007 0.00000 -0.00089 -0.00090 0.00294 D26 -2.88842 -0.00013 0.00000 -0.02192 -0.02181 -2.91023 D27 -1.93736 -0.00053 0.00000 -0.00561 -0.00576 -1.94312 D28 1.45356 -0.00072 0.00000 -0.02663 -0.02667 1.42689 D29 2.15198 -0.00198 0.00000 -0.02090 -0.02119 2.13079 D30 -0.74029 -0.00218 0.00000 -0.04193 -0.04210 -0.78238 D31 -2.39947 0.00138 0.00000 0.04367 0.04355 -2.35593 D32 -0.36537 0.00064 0.00000 0.04273 0.04253 -0.32284 D33 1.79751 0.00059 0.00000 0.02470 0.02452 1.82203 D34 2.16064 0.00073 0.00000 0.04635 0.04632 2.20696 D35 -2.08844 -0.00001 0.00000 0.04540 0.04530 -2.04314 D36 0.07445 -0.00006 0.00000 0.02738 0.02729 0.10174 D37 -0.08430 0.00035 0.00000 0.03352 0.03343 -0.05087 D38 1.94981 -0.00039 0.00000 0.03257 0.03241 1.98222 D39 -2.17050 -0.00044 0.00000 0.01454 0.01441 -2.15609 D40 -0.00401 -0.00006 0.00000 0.00097 0.00097 -0.00303 D41 -2.85647 0.00000 0.00000 -0.01833 -0.01842 -2.87489 D42 2.83249 -0.00004 0.00000 0.02165 0.02173 2.85421 D43 -0.01998 0.00002 0.00000 0.00234 0.00234 -0.01764 D44 2.49694 -0.00036 0.00000 0.01636 0.01629 2.51323 D45 -1.72769 -0.00069 0.00000 0.01788 0.01776 -1.70994 D46 0.39128 0.00011 0.00000 0.01958 0.01932 0.41060 D47 -0.26912 -0.00022 0.00000 -0.01023 -0.01038 -0.27950 D48 1.78943 -0.00055 0.00000 -0.00871 -0.00891 1.78052 D49 -2.37478 0.00025 0.00000 -0.00701 -0.00734 -2.38213 D50 1.73070 0.00069 0.00000 -0.01488 -0.01477 1.71593 D51 -2.49224 0.00021 0.00000 -0.01481 -0.01474 -2.50698 D52 -0.38415 -0.00010 0.00000 -0.01843 -0.01819 -0.40234 D53 -1.76559 0.00056 0.00000 0.01008 0.01025 -1.75534 D54 0.29465 0.00008 0.00000 0.01015 0.01028 0.30493 D55 2.40274 -0.00022 0.00000 0.00653 0.00683 2.40957 D56 -2.72453 0.00093 0.00000 0.02291 0.02292 -2.70161 D57 1.52591 0.00084 0.00000 0.02131 0.02132 1.54723 D58 -0.57292 0.00045 0.00000 0.00735 0.00745 -0.56546 D59 1.41833 0.00104 0.00000 0.03190 0.03194 1.45027 D60 -0.61441 0.00095 0.00000 0.03029 0.03034 -0.58408 D61 -2.71324 0.00056 0.00000 0.01633 0.01647 -2.69677 D62 -0.62325 0.00032 0.00000 0.01853 0.01855 -0.60470 D63 -2.65600 0.00023 0.00000 0.01692 0.01695 -2.63905 D64 1.52836 -0.00016 0.00000 0.00296 0.00308 1.53144 D65 0.55904 -0.00051 0.00000 -0.00886 -0.00897 0.55007 D66 -1.53690 -0.00091 0.00000 -0.02524 -0.02524 -1.56214 D67 2.71371 -0.00089 0.00000 -0.02558 -0.02557 2.68814 D68 -1.53472 -0.00009 0.00000 -0.00888 -0.00903 -1.54375 D69 2.65253 -0.00049 0.00000 -0.02526 -0.02530 2.62723 D70 0.61996 -0.00047 0.00000 -0.02561 -0.02563 0.59432 D71 2.70733 -0.00074 0.00000 -0.02117 -0.02133 2.68600 D72 0.61139 -0.00114 0.00000 -0.03755 -0.03759 0.57380 D73 -1.42118 -0.00112 0.00000 -0.03790 -0.03793 -1.45911 D74 -2.97631 0.00042 0.00000 0.00858 0.00855 -2.96775 D75 -0.94567 0.00099 0.00000 0.01371 0.01370 -0.93197 D76 1.17711 0.00086 0.00000 0.00861 0.00857 1.18568 D77 -0.83246 -0.00044 0.00000 -0.00637 -0.00634 -0.83879 D78 1.19818 0.00013 0.00000 -0.00124 -0.00119 1.19699 D79 -2.96222 0.00000 0.00000 -0.00634 -0.00632 -2.96854 D80 1.19976 0.00027 0.00000 0.00271 0.00274 1.20250 D81 -3.05279 0.00083 0.00000 0.00785 0.00788 -3.04490 D82 -0.93000 0.00071 0.00000 0.00275 0.00276 -0.92725 D83 -0.75758 -0.00001 0.00000 0.00577 0.00585 -0.75173 D84 -2.93122 0.00124 0.00000 0.03530 0.03547 -2.89575 D85 1.34181 -0.00038 0.00000 0.01034 0.01037 1.35219 D86 -2.89414 0.00009 0.00000 0.00569 0.00571 -2.88843 D87 1.21541 0.00134 0.00000 0.03522 0.03533 1.25074 D88 -0.79475 -0.00028 0.00000 0.01026 0.01024 -0.78451 D89 1.35623 0.00019 0.00000 0.00832 0.00832 1.36455 D90 -0.81741 0.00144 0.00000 0.03785 0.03794 -0.77946 D91 -2.82756 -0.00018 0.00000 0.01289 0.01284 -2.81472 D92 -1.31332 -0.00019 0.00000 -0.01144 -0.01143 -1.32475 D93 0.80536 -0.00016 0.00000 -0.01464 -0.01473 0.79064 D94 2.93241 0.00001 0.00000 -0.00610 -0.00610 2.92630 D95 2.87556 0.00029 0.00000 -0.01682 -0.01677 2.85880 D96 -1.28894 0.00032 0.00000 -0.02002 -0.02006 -1.30900 D97 0.83810 0.00049 0.00000 -0.01148 -0.01144 0.82666 D98 0.86794 -0.00156 0.00000 -0.04459 -0.04470 0.82324 D99 2.98662 -0.00153 0.00000 -0.04779 -0.04799 2.93862 D100 -1.16953 -0.00136 0.00000 -0.03925 -0.03937 -1.20890 D101 -1.18850 -0.00063 0.00000 -0.00308 -0.00301 -1.19151 D102 0.91772 -0.00061 0.00000 0.00272 0.00273 0.92045 D103 2.94793 0.00030 0.00000 0.01421 0.01421 2.96214 D104 0.94075 -0.00106 0.00000 -0.01502 -0.01501 0.92575 D105 3.04697 -0.00104 0.00000 -0.00922 -0.00926 3.03771 D106 -1.20600 -0.00013 0.00000 0.00227 0.00222 -1.20378 D107 2.97524 -0.00054 0.00000 -0.01215 -0.01212 2.96312 D108 -1.20173 -0.00052 0.00000 -0.00635 -0.00638 -1.20810 D109 0.82849 0.00039 0.00000 0.00514 0.00511 0.83360 Item Value Threshold Converged? Maximum Force 0.015050 0.000450 NO RMS Force 0.002576 0.000300 NO Maximum Displacement 0.190878 0.001800 NO RMS Displacement 0.030268 0.001200 NO Predicted change in Energy=-3.030001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786452 -0.664871 -1.065492 2 6 0 -0.793692 -0.657792 -1.074855 3 6 0 -0.672539 0.793688 -0.598780 4 6 0 0.672849 0.788448 -0.594702 5 1 0 -1.188555 -0.783754 -2.095476 6 6 0 1.785427 1.588092 -0.060773 7 1 0 2.221113 2.245783 -0.833113 8 1 0 1.420906 2.248326 0.746510 9 6 0 -1.775682 1.599448 -0.052682 10 1 0 -1.395857 2.258397 0.749091 11 1 0 -2.219658 2.259168 -0.817909 12 6 0 2.852198 0.608411 0.477464 13 1 0 3.451856 1.104970 1.256345 14 1 0 3.551017 0.342106 -0.336259 15 6 0 2.203198 -0.673593 1.035759 16 1 0 2.954454 -1.276510 1.572154 17 1 0 1.432813 -0.397832 1.779025 18 6 0 1.559233 -1.526887 -0.075967 19 1 0 0.898081 -2.287794 0.369639 20 1 0 2.346844 -2.076560 -0.620140 21 1 0 1.196261 -0.798505 -2.079033 22 6 0 -1.590613 -1.515501 -0.102006 23 1 0 -2.406230 -2.015328 -0.654100 24 1 0 -0.958747 -2.317103 0.313087 25 6 0 -2.190677 -0.666191 1.037392 26 1 0 -1.396591 -0.404619 1.759829 27 6 0 -2.839871 0.626864 0.502724 28 1 0 -3.559051 0.373491 -0.297477 29 1 0 -2.933301 -1.264777 1.591159 30 1 0 -3.417568 1.124760 1.296855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580188 0.000000 3 C 2.115152 1.532357 0.000000 4 C 1.531889 2.114923 1.345404 0.000000 5 H 2.230617 1.101567 2.234881 2.861637 0.000000 6 C 2.661439 3.567102 2.638585 1.470491 4.313959 7 H 3.253330 4.192641 3.246030 2.139576 4.732598 8 H 3.488925 4.082565 2.882410 2.118887 4.907105 9 C 3.566154 2.665384 1.471189 2.635680 3.193333 10 H 4.074394 3.491926 2.117858 2.871598 4.170039 11 H 4.200952 3.257001 2.142248 3.252604 3.457560 12 C 2.875633 4.159985 3.690040 2.435470 4.988569 13 H 3.953181 5.154270 4.533102 3.354018 6.027884 14 H 3.031271 4.519051 4.255734 2.924016 5.179377 15 C 2.534266 3.665555 3.618632 2.671692 4.617441 16 H 3.468647 4.630126 4.706777 3.763647 5.555073 17 H 2.929227 3.628985 3.392076 2.760324 4.693854 18 C 1.522964 2.699881 3.261779 2.532891 3.490129 19 H 2.169318 2.757819 3.591686 3.231710 3.562720 20 H 2.150820 3.476009 4.165987 3.318310 4.043143 21 H 1.101393 2.233403 2.866817 2.235088 2.384918 22 C 2.702279 1.522229 2.534166 3.267138 2.161256 23 H 3.490873 2.149469 3.301410 4.164783 2.253236 24 H 2.770571 2.169548 3.254294 3.623621 2.864462 25 C 3.644917 2.532434 2.667029 3.602705 3.291342 26 H 3.579923 2.909127 2.742850 3.354074 3.879485 27 C 4.156693 2.885471 2.436897 3.683701 3.386345 28 H 4.533369 3.052060 2.932456 4.262571 3.192377 29 H 4.610232 3.471885 3.760871 4.690207 4.106921 30 H 5.143661 3.960710 3.352346 4.519138 4.485403 6 7 8 9 10 6 C 0.000000 7 H 1.104032 0.000000 8 H 1.104757 1.770747 0.000000 9 C 3.561136 4.123249 3.358262 0.000000 10 H 3.350487 3.947911 2.816783 1.105134 0.000000 11 H 4.130896 4.440816 3.962478 1.103593 1.770350 12 C 1.545145 2.190175 2.193240 4.762402 4.565326 13 H 2.178345 2.679928 2.385780 5.411581 5.008794 14 H 2.178459 2.374762 3.056703 5.480424 5.414954 15 C 2.547967 3.466376 3.038627 4.709873 4.651016 16 H 3.498431 4.327776 3.931657 5.769351 5.665528 17 H 2.730035 3.799129 2.840489 4.199847 4.014684 18 C 3.123218 3.904406 3.866242 4.571232 4.872541 19 H 3.999391 4.873432 4.581676 4.736878 5.106270 20 H 3.749368 4.329413 4.629226 5.552500 5.888503 21 H 3.180619 3.445334 4.161410 4.323045 4.905305 22 C 4.586027 5.404723 4.894448 3.120832 3.873578 23 H 5.559376 6.292965 5.898086 3.718319 4.610263 24 H 4.787568 5.678486 5.166599 4.017529 4.616965 25 C 4.700762 5.607340 4.650006 2.548254 3.044351 26 H 4.172617 5.180324 4.000403 2.728588 2.848377 27 C 4.757612 5.478952 4.565391 1.544958 2.192664 28 H 5.485867 6.099399 5.422627 2.177912 3.054109 29 H 5.756226 6.690972 5.658131 3.499440 3.935171 30 H 5.397128 6.130920 4.997611 2.177699 2.381700 11 12 13 14 15 11 H 0.000000 12 C 5.488780 0.000000 13 H 6.148233 1.101279 0.000000 14 H 6.099820 1.105176 1.768667 0.000000 15 C 5.621284 1.541567 2.184283 2.175016 0.000000 16 H 6.707075 2.182139 2.453282 2.572518 1.102548 17 H 5.210015 2.172841 2.570631 3.083623 1.105433 18 C 5.400435 2.556861 3.504818 2.743737 1.542316 19 H 5.639630 3.495454 4.338071 3.801676 2.180067 20 H 6.300046 2.944349 3.855436 2.716720 2.175076 21 H 4.754818 3.355178 4.453726 3.143745 3.275890 22 C 3.893114 4.958362 5.842814 5.471923 4.049237 23 H 4.281700 5.984605 6.906752 6.414617 5.089470 24 H 4.879682 4.807177 5.661601 5.275511 3.636107 25 C 3.464203 5.231512 5.918034 5.989210 4.393882 26 H 3.797096 4.552241 5.102920 5.424944 3.681726 27 C 2.189327 5.692154 6.354711 6.452010 5.235252 28 H 2.370781 6.462184 7.218188 7.110243 6.006448 29 H 4.327942 6.182325 6.818946 6.952942 5.200153 30 H 2.682182 6.344130 6.869572 7.200055 5.907221 16 17 18 19 20 16 H 0.000000 17 H 1.769255 0.000000 18 C 2.173852 2.175257 0.000000 19 H 2.587934 2.417491 1.102119 0.000000 20 H 2.411518 3.067503 1.103900 1.767257 0.000000 21 H 4.080551 3.886015 2.162074 2.881474 2.255135 22 C 4.849491 3.732099 3.149974 2.648109 4.010837 23 H 5.851409 4.824379 4.037042 3.469978 4.753589 24 H 4.240427 3.398843 2.667588 1.857920 3.443211 25 C 5.208726 3.708330 4.005270 3.551889 5.032459 26 H 4.441510 2.829477 3.656026 3.277880 4.740564 27 C 6.191988 4.575453 4.932103 4.741859 5.955781 28 H 6.974508 5.461273 5.464186 5.233880 6.402066 29 H 5.887797 4.455316 4.799049 4.149477 5.781761 30 H 6.815024 5.106561 5.803828 5.579434 6.866714 21 22 23 24 25 21 H 0.000000 22 C 3.491330 0.000000 23 H 4.060669 1.104475 0.000000 24 H 3.559836 1.101872 1.766840 0.000000 25 C 4.604450 1.542606 2.174345 2.183525 0.000000 26 H 4.649182 2.176726 3.072589 2.437697 1.104947 27 C 4.998750 2.552660 2.916755 3.498790 1.542502 28 H 5.211574 2.735187 2.676309 3.791262 2.176065 29 H 5.544457 2.175427 2.425349 2.576766 1.102930 30 H 6.031831 3.502222 3.832647 4.342813 2.186341 26 27 28 29 30 26 H 0.000000 27 C 2.174242 0.000000 28 H 3.084509 1.105323 0.000000 29 H 1.769124 2.184427 2.577291 0.000000 30 H 2.576372 1.101035 1.768140 2.455812 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788236 -0.662386 -1.069839 2 6 0 -0.791915 -0.658069 -1.079692 3 6 0 -0.673471 0.792462 -0.600056 4 6 0 0.671922 0.789583 -0.595559 5 1 0 -1.186232 -0.782248 -2.100743 6 6 0 1.782920 1.589887 -0.059333 7 1 0 2.217690 2.250218 -0.829934 8 1 0 1.416981 2.247515 0.749433 9 6 0 -1.778206 1.594949 -0.052358 10 1 0 -1.399797 2.252617 0.751135 11 1 0 -2.223102 2.255741 -0.816123 12 6 0 2.851245 0.610783 0.476866 13 1 0 3.449780 1.106505 1.257143 14 1 0 3.550791 0.347687 -0.337277 15 6 0 2.204330 -0.673715 1.031839 16 1 0 2.956477 -1.276608 1.567009 17 1 0 1.433224 -0.401117 1.775525 18 6 0 1.562222 -1.525439 -0.082162 19 1 0 0.902271 -2.288590 0.361383 20 1 0 2.350973 -2.072401 -0.627415 21 1 0 1.198601 -0.792836 -2.083571 22 6 0 -1.587631 -1.519541 -0.109185 23 1 0 -2.402190 -2.019461 -0.662752 24 1 0 -0.954484 -2.321033 0.304164 25 6 0 -2.189552 -0.674058 1.032079 26 1 0 -1.396157 -0.412843 1.755405 27 6 0 -2.840855 0.619145 0.500344 28 1 0 -3.559333 0.366449 -0.300701 29 1 0 -2.931295 -1.275295 1.584153 30 1 0 -3.419680 1.114093 1.295496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619225 0.7572906 0.6466623 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 423.1150920136 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\jd2615\Desktop\TS\Tasks\E1\E1_min+pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002177 0.000163 -0.000804 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120553092726E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0003 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 0.000165659 -0.001270601 -0.002171685 2 6 -0.000123947 -0.000741827 -0.002585527 3 6 0.002969533 0.001863757 -0.000335890 4 6 -0.003017479 0.001737614 -0.000856729 5 1 -0.000316072 0.001651844 -0.001409764 6 6 0.000857529 -0.001946857 -0.000973607 7 1 0.000594092 0.001304842 -0.001067336 8 1 0.000205083 0.001952646 0.001464630 9 6 -0.000528265 -0.001983813 -0.001033182 10 1 -0.000240073 0.001957508 0.001378103 11 1 -0.000501079 0.001283693 -0.001282427 12 6 -0.000094985 -0.000670589 0.000897667 13 1 0.000762700 0.000004020 0.001181140 14 1 0.000601505 -0.000160664 -0.000201035 15 6 0.001659681 -0.000091239 -0.001104227 16 1 0.000939069 -0.000122569 0.000547992 17 1 -0.000617863 0.000091325 0.000870376 18 6 0.001966888 0.001174716 0.000875160 19 1 -0.001680193 -0.002105840 0.001659587 20 1 0.001127798 -0.001648664 0.000210463 21 1 0.000205972 0.001613817 -0.001389760 22 6 -0.002199682 0.001106435 0.001276821 23 1 -0.001112337 -0.001636485 0.000298984 24 1 0.001680244 -0.001957337 0.001823581 25 6 -0.002200154 -0.000131248 -0.001521462 26 1 0.000784755 0.000053321 0.000923723 27 6 0.000206150 -0.001080879 0.000929399 28 1 -0.000583559 -0.000215078 -0.000087723 29 1 -0.000791940 0.000066704 0.000332257 30 1 -0.000719032 -0.000098553 0.001350470 ------------------------------------------------------------------- Cartesian Forces: Max 0.003017479 RMS 0.001262667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005320799 RMS 0.000956281 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 Update second derivatives using D2CorX and points 1 2 DE= -2.67D-03 DEPred=-3.03D-03 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 5.0454D-01 7.8295D-01 Trust test= 8.81D-01 RLast= 2.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00334 0.00484 0.00500 0.00682 Eigenvalues --- 0.01164 0.01404 0.02150 0.02266 0.02473 Eigenvalues --- 0.02563 0.02840 0.03239 0.03884 0.03938 Eigenvalues --- 0.04159 0.04175 0.04665 0.04691 0.04812 Eigenvalues --- 0.04831 0.05155 0.05265 0.05493 0.05675 Eigenvalues --- 0.05897 0.05999 0.06866 0.06925 0.07246 Eigenvalues --- 0.07275 0.08048 0.08051 0.08088 0.08116 Eigenvalues --- 0.08166 0.08261 0.08341 0.08639 0.08747 Eigenvalues --- 0.08783 0.08987 0.10691 0.11761 0.12062 Eigenvalues --- 0.12081 0.12710 0.17588 0.18319 0.18886 Eigenvalues --- 0.20509 0.21609 0.23522 0.24191 0.25237 Eigenvalues --- 0.26487 0.26500 0.27113 0.27449 0.27552 Eigenvalues --- 0.27737 0.27800 0.29813 0.31144 0.32086 Eigenvalues --- 0.33771 0.33789 0.33816 0.33834 0.33849 Eigenvalues --- 0.33853 0.33864 0.33868 0.33883 0.33946 Eigenvalues --- 0.33988 0.34034 0.34056 0.34060 0.34084 Eigenvalues --- 0.34146 0.34213 0.40506 0.49863 RFO step: Lambda=-1.11184858D-03 EMin= 3.02532019D-03 Quartic linear search produced a step of -0.06777. Iteration 1 RMS(Cart)= 0.02950176 RMS(Int)= 0.00037693 Iteration 2 RMS(Cart)= 0.00050250 RMS(Int)= 0.00006234 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98612 0.00224 0.00107 0.00501 0.00603 2.99216 R2 2.89485 0.00211 -0.00119 0.00939 0.00824 2.90309 R3 2.87799 0.00500 0.00359 0.00513 0.00870 2.88669 R4 2.08133 0.00116 -0.00034 0.00423 0.00389 2.08522 R5 2.89574 0.00203 -0.00120 0.00885 0.00765 2.90339 R6 2.08166 0.00123 -0.00039 0.00460 0.00420 2.08586 R7 2.87660 0.00532 0.00372 0.00593 0.00959 2.88619 R8 2.54245 0.00144 -0.00020 0.00293 0.00278 2.54522 R9 2.78014 0.00273 0.00294 -0.00231 0.00068 2.78082 R10 2.77882 0.00313 0.00305 -0.00133 0.00176 2.78058 R11 2.08632 0.00176 -0.00062 0.00676 0.00614 2.09246 R12 2.08769 0.00217 -0.00086 0.00863 0.00777 2.09546 R13 2.91990 0.00245 0.00106 0.00530 0.00637 2.92627 R14 2.08840 0.00208 -0.00087 0.00842 0.00756 2.09596 R15 2.08549 0.00186 -0.00061 0.00700 0.00639 2.09188 R16 2.91955 0.00275 0.00121 0.00571 0.00696 2.92651 R17 2.08112 0.00125 -0.00070 0.00562 0.00492 2.08603 R18 2.08848 0.00057 -0.00087 0.00434 0.00346 2.09194 R19 2.91314 -0.00009 -0.00015 0.00012 -0.00004 2.91310 R20 2.08351 0.00097 -0.00079 0.00517 0.00437 2.08789 R21 2.08897 0.00104 -0.00088 0.00565 0.00476 2.09373 R22 2.91455 0.00103 0.00069 0.00205 0.00271 2.91727 R23 2.08270 0.00313 -0.00072 0.01075 0.01003 2.09273 R24 2.08607 0.00152 -0.00093 0.00707 0.00614 2.09221 R25 2.08716 0.00141 -0.00094 0.00682 0.00588 2.09304 R26 2.08224 0.00307 -0.00064 0.01036 0.00971 2.09195 R27 2.91510 0.00051 0.00045 0.00145 0.00184 2.91695 R28 2.08805 0.00118 -0.00084 0.00590 0.00506 2.09310 R29 2.91491 -0.00061 -0.00036 -0.00074 -0.00109 2.91381 R30 2.08424 0.00066 -0.00082 0.00440 0.00358 2.08782 R31 2.08876 0.00049 -0.00090 0.00421 0.00331 2.09207 R32 2.08066 0.00131 -0.00075 0.00591 0.00516 2.08582 A1 1.49414 -0.00010 -0.00022 -0.00027 -0.00048 1.49366 A2 2.11039 0.00063 0.00128 -0.00226 -0.00101 2.10938 A3 1.94675 -0.00055 -0.00011 0.00036 0.00025 1.94700 A4 1.95512 -0.00008 -0.00025 0.00014 -0.00017 1.95495 A5 2.01033 -0.00047 -0.00013 -0.01235 -0.01243 1.99790 A6 1.91817 0.00039 -0.00051 0.01002 0.00952 1.92769 A7 1.49406 -0.00006 -0.00029 0.00004 -0.00022 1.49384 A8 1.94274 -0.00054 -0.00015 0.00136 0.00122 1.94395 A9 2.11437 0.00057 0.00141 -0.00413 -0.00275 2.11162 A10 2.00921 -0.00044 -0.00024 -0.01180 -0.01198 1.99724 A11 1.95687 -0.00014 -0.00021 -0.00037 -0.00070 1.95617 A12 1.91776 0.00044 -0.00047 0.01047 0.01002 1.92778 A13 1.64719 0.00009 0.00030 0.00015 0.00043 1.64762 A14 2.18319 -0.00183 0.00023 -0.01065 -0.01059 2.17260 A15 2.42011 0.00176 -0.00092 0.01575 0.01485 2.43496 A16 1.64779 0.00007 0.00020 0.00009 0.00027 1.64807 A17 2.17899 -0.00173 0.00028 -0.00926 -0.00908 2.16991 A18 2.42733 0.00167 -0.00082 0.01387 0.01302 2.44035 A19 1.94821 -0.00024 0.00065 -0.00501 -0.00434 1.94387 A20 1.91842 0.00022 0.00005 0.00728 0.00731 1.92573 A21 1.87974 0.00092 0.00042 0.00552 0.00592 1.88566 A22 1.86021 -0.00021 -0.00035 -0.00538 -0.00573 1.85448 A23 1.92724 0.00003 -0.00073 -0.00070 -0.00145 1.92579 A24 1.93069 -0.00076 -0.00004 -0.00180 -0.00186 1.92883 A25 1.91576 0.00024 -0.00024 0.00946 0.00920 1.92496 A26 1.95161 -0.00038 0.00085 -0.00799 -0.00709 1.94452 A27 1.88089 0.00093 0.00036 0.00526 0.00554 1.88644 A28 1.85968 -0.00020 -0.00038 -0.00496 -0.00533 1.85435 A29 1.92974 -0.00078 0.00011 -0.00143 -0.00134 1.92840 A30 1.92675 0.00014 -0.00070 -0.00039 -0.00110 1.92566 A31 1.91390 0.00021 0.00035 0.00199 0.00238 1.91628 A32 1.91012 -0.00005 0.00000 -0.00015 -0.00017 1.90996 A33 1.94204 0.00057 0.00036 0.00535 0.00569 1.94774 A34 1.85989 0.00002 -0.00026 -0.00153 -0.00180 1.85809 A35 1.92631 -0.00044 0.00043 -0.00719 -0.00674 1.91957 A36 1.90972 -0.00034 -0.00094 0.00126 0.00030 1.91002 A37 1.92207 -0.00024 0.00003 -0.00339 -0.00333 1.91874 A38 1.90652 0.00009 -0.00036 -0.00120 -0.00150 1.90502 A39 1.95501 -0.00016 -0.00013 0.00755 0.00725 1.96226 A40 1.85893 -0.00008 -0.00013 -0.00188 -0.00204 1.85689 A41 1.90989 0.00037 0.00005 0.00283 0.00295 1.91284 A42 1.90889 0.00003 0.00054 -0.00444 -0.00386 1.90503 A43 1.94664 0.00035 0.00071 0.00329 0.00382 1.95046 A44 1.92739 0.00003 0.00140 -0.00487 -0.00342 1.92396 A45 1.90031 0.00062 0.00003 0.00816 0.00823 1.90854 A46 1.91878 0.00003 -0.00039 -0.00477 -0.00508 1.91370 A47 1.91019 -0.00086 -0.00119 0.00117 -0.00003 1.91016 A48 1.85828 -0.00020 -0.00068 -0.00309 -0.00378 1.85451 A49 1.89877 0.00065 0.00014 0.00892 0.00915 1.90792 A50 1.92885 0.00007 0.00156 -0.00592 -0.00425 1.92460 A51 1.94494 0.00040 0.00067 0.00427 0.00454 1.94948 A52 1.85725 -0.00013 -0.00075 -0.00188 -0.00267 1.85459 A53 1.90828 -0.00095 -0.00144 0.00227 0.00085 1.90913 A54 1.92341 -0.00008 -0.00031 -0.00761 -0.00776 1.91565 A55 1.91103 0.00000 0.00091 -0.00674 -0.00577 1.90526 A56 1.94897 -0.00016 -0.00040 0.01045 0.00976 1.95873 A57 1.91130 0.00035 -0.00019 0.00329 0.00321 1.91451 A58 1.90779 0.00011 -0.00010 -0.00242 -0.00242 1.90537 A59 1.85886 -0.00005 -0.00004 -0.00201 -0.00210 1.85676 A60 1.92369 -0.00024 -0.00015 -0.00325 -0.00336 1.92033 A61 1.94167 0.00062 0.00041 0.00573 0.00612 1.94779 A62 1.90946 0.00002 0.00008 0.00042 0.00047 1.90993 A63 1.91349 0.00025 0.00046 0.00203 0.00255 1.91604 A64 1.90988 -0.00043 -0.00113 0.00164 0.00047 1.91035 A65 1.92826 -0.00053 0.00041 -0.00888 -0.00845 1.91981 A66 1.85921 0.00005 -0.00028 -0.00119 -0.00149 1.85772 D1 -0.00258 -0.00002 -0.00005 0.00285 0.00278 0.00020 D2 2.00940 -0.00057 -0.00044 -0.00972 -0.01010 1.99930 D3 -1.97923 0.00009 0.00013 0.00398 0.00422 -1.97501 D4 1.97135 -0.00006 -0.00026 0.00245 0.00211 1.97347 D5 -2.29985 -0.00062 -0.00065 -0.01011 -0.01077 -2.31061 D6 -0.00530 0.00005 -0.00008 0.00359 0.00355 -0.00174 D7 -2.01620 0.00059 0.00018 0.01626 0.01637 -1.99984 D8 -0.00422 0.00003 -0.00021 0.00369 0.00349 -0.00073 D9 2.29033 0.00070 0.00037 0.01739 0.01781 2.30814 D10 0.00294 0.00002 0.00006 -0.00324 -0.00317 -0.00023 D11 2.93020 0.00040 -0.00124 0.01634 0.01494 2.94514 D12 -2.12032 -0.00061 -0.00121 -0.00068 -0.00183 -2.12215 D13 0.80694 -0.00023 -0.00251 0.01889 0.01628 0.82322 D14 1.95361 -0.00069 -0.00018 -0.00426 -0.00438 1.94923 D15 -1.40231 -0.00031 -0.00148 0.01532 0.01373 -1.38858 D16 -1.86410 -0.00063 0.00106 -0.02903 -0.02794 -1.89204 D17 0.27499 -0.00033 0.00208 -0.03629 -0.03420 0.24079 D18 2.30939 -0.00019 0.00208 -0.03800 -0.03590 2.27349 D19 -0.14687 -0.00050 0.00125 -0.03040 -0.02917 -0.17603 D20 1.99222 -0.00020 0.00227 -0.03766 -0.03543 1.95680 D21 -2.25656 -0.00006 0.00227 -0.03937 -0.03713 -2.29369 D22 2.11140 -0.00087 0.00047 -0.03866 -0.03820 2.07319 D23 -2.03270 -0.00057 0.00150 -0.04592 -0.04447 -2.07716 D24 0.00170 -0.00043 0.00149 -0.04763 -0.04617 -0.04446 D25 0.00294 0.00002 0.00006 -0.00324 -0.00317 -0.00023 D26 -2.91023 -0.00045 0.00148 -0.02427 -0.02260 -2.93283 D27 -1.94312 0.00070 0.00039 -0.00356 -0.00322 -1.94635 D28 1.42689 0.00023 0.00181 -0.02460 -0.02266 1.40423 D29 2.13079 0.00059 0.00144 -0.00778 -0.00637 2.12441 D30 -0.78238 0.00012 0.00285 -0.02882 -0.02581 -0.80819 D31 -2.35593 0.00023 -0.00295 0.05412 0.05114 -2.30479 D32 -0.32284 0.00050 -0.00288 0.05373 0.05085 -0.27198 D33 1.82203 0.00073 -0.00166 0.04275 0.04107 1.86310 D34 2.20696 0.00012 -0.00314 0.05639 0.05326 2.26022 D35 -2.04314 0.00039 -0.00307 0.05600 0.05298 -1.99016 D36 0.10174 0.00062 -0.00185 0.04502 0.04319 0.14493 D37 -0.05087 0.00047 -0.00227 0.06393 0.06170 0.01083 D38 1.98222 0.00074 -0.00220 0.06354 0.06141 2.04363 D39 -2.15609 0.00097 -0.00098 0.05256 0.05163 -2.10447 D40 -0.00303 -0.00002 -0.00007 0.00334 0.00327 0.00023 D41 -2.87489 0.00036 0.00125 -0.01531 -0.01424 -2.88913 D42 2.85421 -0.00039 -0.00147 0.02237 0.02107 2.87528 D43 -0.01764 -0.00001 -0.00016 0.00372 0.00356 -0.01408 D44 2.51323 0.00024 -0.00110 0.01508 0.01399 2.52722 D45 -1.70994 -0.00009 -0.00120 0.01006 0.00885 -1.70109 D46 0.41060 0.00047 -0.00131 0.00812 0.00675 0.41736 D47 -0.27950 0.00023 0.00070 -0.01133 -0.01063 -0.29013 D48 1.78052 -0.00010 0.00060 -0.01634 -0.01577 1.76475 D49 -2.38213 0.00046 0.00050 -0.01829 -0.01786 -2.39999 D50 1.71593 0.00010 0.00100 -0.00789 -0.00689 1.70904 D51 -2.50698 -0.00017 0.00100 -0.01301 -0.01203 -2.51901 D52 -0.40234 -0.00040 0.00123 -0.00757 -0.00630 -0.40865 D53 -1.75534 0.00005 -0.00069 0.01741 0.01675 -1.73859 D54 0.30493 -0.00022 -0.00070 0.01229 0.01160 0.31653 D55 2.40957 -0.00045 -0.00046 0.01773 0.01733 2.42690 D56 -2.70161 0.00021 -0.00155 0.01277 0.01123 -2.69038 D57 1.54723 0.00010 -0.00144 0.01356 0.01213 1.55936 D58 -0.56546 0.00018 -0.00051 0.00862 0.00816 -0.55731 D59 1.45027 -0.00010 -0.00216 0.01583 0.01366 1.46394 D60 -0.58408 -0.00022 -0.00206 0.01662 0.01456 -0.56951 D61 -2.69677 -0.00014 -0.00112 0.01168 0.01059 -2.68617 D62 -0.60470 0.00060 -0.00126 0.02402 0.02276 -0.58194 D63 -2.63905 0.00049 -0.00115 0.02481 0.02366 -2.61539 D64 1.53144 0.00057 -0.00021 0.01987 0.01969 1.55113 D65 0.55007 -0.00019 0.00061 -0.00643 -0.00588 0.54419 D66 -1.56214 -0.00005 0.00171 -0.01246 -0.01076 -1.57290 D67 2.68814 -0.00027 0.00173 -0.01242 -0.01070 2.67744 D68 -1.54375 -0.00060 0.00061 -0.02036 -0.01978 -1.56353 D69 2.62723 -0.00047 0.00171 -0.02639 -0.02467 2.60257 D70 0.59432 -0.00068 0.00174 -0.02635 -0.02461 0.56972 D71 2.68600 0.00004 0.00145 -0.01312 -0.01173 2.67428 D72 0.57380 0.00017 0.00255 -0.01915 -0.01661 0.55719 D73 -1.45911 -0.00004 0.00257 -0.01912 -0.01655 -1.47566 D74 -2.96775 0.00004 -0.00058 -0.01448 -0.01509 -2.98285 D75 -0.93197 -0.00015 -0.00093 -0.01940 -0.02033 -0.95230 D76 1.18568 -0.00015 -0.00058 -0.02088 -0.02149 1.16420 D77 -0.83879 0.00039 0.00043 -0.01328 -0.01287 -0.85167 D78 1.19699 0.00020 0.00008 -0.01820 -0.01811 1.17888 D79 -2.96854 0.00019 0.00043 -0.01968 -0.01927 -2.98781 D80 1.20250 -0.00004 -0.00019 -0.01859 -0.01879 1.18371 D81 -3.04490 -0.00023 -0.00053 -0.02351 -0.02402 -3.06892 D82 -0.92725 -0.00024 -0.00019 -0.02499 -0.02518 -0.95243 D83 -0.75173 0.00001 -0.00040 0.03095 0.03055 -0.72118 D84 -2.89575 -0.00029 -0.00240 0.03826 0.03587 -2.85988 D85 1.35219 0.00044 -0.00070 0.04406 0.04335 1.39554 D86 -2.88843 0.00016 -0.00039 0.02817 0.02778 -2.86065 D87 1.25074 -0.00014 -0.00239 0.03548 0.03309 1.28384 D88 -0.78451 0.00060 -0.00069 0.04129 0.04058 -0.74393 D89 1.36455 0.00004 -0.00056 0.03134 0.03076 1.39531 D90 -0.77946 -0.00026 -0.00257 0.03865 0.03607 -0.74339 D91 -2.81472 0.00047 -0.00087 0.04446 0.04356 -2.77116 D92 -1.32475 -0.00009 0.00077 -0.04252 -0.04171 -1.36646 D93 0.79064 -0.00006 0.00100 -0.04332 -0.04232 0.74831 D94 2.92630 -0.00022 0.00041 -0.03813 -0.03772 2.88859 D95 2.85880 -0.00053 0.00114 -0.05787 -0.05667 2.80213 D96 -1.30900 -0.00050 0.00136 -0.05866 -0.05728 -1.36628 D97 0.82666 -0.00067 0.00078 -0.05348 -0.05267 0.77399 D98 0.82324 0.00023 0.00303 -0.05253 -0.04949 0.77375 D99 2.93862 0.00026 0.00325 -0.05332 -0.05010 2.88852 D100 -1.20890 0.00009 0.00267 -0.04813 -0.04549 -1.25439 D101 -1.19151 0.00013 0.00020 0.02393 0.02419 -1.16732 D102 0.92045 0.00027 -0.00018 0.02924 0.02908 0.94952 D103 2.96214 -0.00024 -0.00096 0.02357 0.02264 2.98479 D104 0.92575 0.00010 0.00102 0.02061 0.02164 0.94739 D105 3.03771 0.00023 0.00063 0.02593 0.02652 3.06423 D106 -1.20378 -0.00027 -0.00015 0.02026 0.02009 -1.18369 D107 2.96312 -0.00003 0.00082 0.01487 0.01576 2.97889 D108 -1.20810 0.00010 0.00043 0.02019 0.02065 -1.18745 D109 0.83360 -0.00041 -0.00035 0.01452 0.01421 0.84781 Item Value Threshold Converged? Maximum Force 0.005321 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.134901 0.001800 NO RMS Displacement 0.029409 0.001200 NO Predicted change in Energy=-6.113271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787405 -0.657720 -1.058907 2 6 0 -0.795953 -0.651048 -1.063979 3 6 0 -0.673265 0.801799 -0.579494 4 6 0 0.673589 0.795859 -0.574947 5 1 0 -1.195528 -0.758898 -2.087240 6 6 0 1.799574 1.588082 -0.055694 7 1 0 2.224584 2.246390 -0.838043 8 1 0 1.456712 2.256612 0.759845 9 6 0 -1.790721 1.601674 -0.053243 10 1 0 -1.435820 2.273593 0.754685 11 1 0 -2.221540 2.257194 -0.834317 12 6 0 2.877380 0.605645 0.464935 13 1 0 3.485066 1.096442 1.244930 14 1 0 3.571345 0.349954 -0.358776 15 6 0 2.246256 -0.685200 1.023295 16 1 0 3.016847 -1.291657 1.532331 17 1 0 1.497371 -0.419164 1.795278 18 6 0 1.564110 -1.529808 -0.074193 19 1 0 0.889684 -2.273344 0.393459 20 1 0 2.331137 -2.109355 -0.623353 21 1 0 1.195605 -0.769554 -2.077961 22 6 0 -1.589063 -1.516914 -0.087294 23 1 0 -2.378448 -2.063217 -0.639720 24 1 0 -0.933689 -2.288464 0.360666 25 6 0 -2.237183 -0.670580 1.029086 26 1 0 -1.467978 -0.413423 1.783421 27 6 0 -2.867289 0.627553 0.485632 28 1 0 -3.579351 0.380434 -0.325243 29 1 0 -3.001260 -1.270628 1.555175 30 1 0 -3.455508 1.122075 1.277937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583380 0.000000 3 C 2.119809 1.536406 0.000000 4 C 1.536250 2.119492 1.346875 0.000000 5 H 2.236008 1.103792 2.232002 2.863198 0.000000 6 C 2.659802 3.573108 2.647176 1.471422 4.313483 7 H 3.247787 4.191639 3.248264 2.139823 4.721167 8 H 3.499881 4.105524 2.906392 2.128086 4.922761 9 C 3.572528 2.661936 1.471546 2.644681 3.172333 10 H 4.101760 3.502926 2.127839 2.898486 4.162965 11 H 4.195344 3.246985 2.140155 3.253390 3.423350 12 C 2.878573 4.172557 3.706263 2.444224 4.996415 13 H 3.957540 5.168356 4.550500 3.362544 6.037682 14 H 3.042353 4.535704 4.274295 2.939821 5.190397 15 C 2.542551 3.689568 3.647424 2.687228 4.639692 16 H 3.476608 4.657108 4.739124 3.780106 5.579358 17 H 2.950819 3.672663 3.441214 2.787985 4.737201 18 C 1.527570 2.705881 3.270713 2.540179 3.501752 19 H 2.174872 2.756328 3.584126 3.225603 3.577084 20 H 2.163345 3.478434 4.183679 3.345157 4.050194 21 H 1.103452 2.237969 2.864826 2.232055 2.391175 22 C 2.707369 1.527305 2.541137 3.272052 2.174682 23 H 3.489092 2.162986 3.334606 4.182517 2.279444 24 H 2.763454 2.174791 3.240594 3.601634 2.898341 25 C 3.675325 2.541347 2.683518 3.632624 3.286995 26 H 3.636655 2.935263 2.773391 3.407429 3.895587 27 C 4.170649 2.885576 2.445117 3.700132 3.367002 28 H 4.548031 3.058920 2.947461 4.280471 3.175740 29 H 4.643605 3.479544 3.777741 4.723590 4.097527 30 H 5.160505 3.962545 3.360580 4.537514 4.468778 6 7 8 9 10 6 C 0.000000 7 H 1.107282 0.000000 8 H 1.108870 1.772845 0.000000 9 C 3.590322 4.141768 3.411141 0.000000 10 H 3.405057 3.992002 2.892587 1.109134 0.000000 11 H 4.150099 4.446139 4.008852 1.106973 1.772724 12 C 1.548516 2.194524 2.197944 4.801223 4.633540 13 H 2.184998 2.692576 2.386529 5.456596 5.083418 14 H 2.182657 2.374854 3.059139 5.514699 5.478310 15 C 2.555690 3.472646 3.057294 4.762973 4.731204 16 H 3.506633 4.331758 3.952338 5.830791 5.756908 17 H 2.747082 3.816856 2.869417 4.279295 4.115505 18 C 3.126823 3.908882 3.878677 4.589282 4.914517 19 H 3.992524 4.870991 4.579986 4.732851 5.119872 20 H 3.778337 4.362334 4.662567 5.575525 5.941312 21 H 3.164299 3.419373 4.156802 4.317447 4.920266 22 C 4.596179 5.410174 4.922794 3.125286 3.885917 23 H 5.579332 6.308720 5.943750 3.757766 4.651971 24 H 4.761480 5.654776 5.150833 4.004872 4.606490 25 C 4.751180 5.648207 4.720785 2.556150 3.063598 26 H 4.250324 5.251827 4.090306 2.745562 2.877392 27 C 4.795338 5.504537 4.628825 1.548643 2.197940 28 H 5.519412 6.118040 5.482645 2.182798 3.056963 29 H 5.815078 6.738424 5.739991 3.507496 3.956373 30 H 5.441656 6.164811 5.068087 2.184850 2.383050 11 12 13 14 15 11 H 0.000000 12 C 5.514948 0.000000 13 H 6.183523 1.103881 0.000000 14 H 6.117289 1.107008 1.771033 0.000000 15 C 5.663003 1.541546 2.181289 2.176586 0.000000 16 H 6.755447 2.181408 2.450479 2.564886 1.104862 17 H 5.282799 2.173584 2.559467 3.087532 1.107953 18 C 5.408356 2.564273 3.511032 2.764685 1.543751 19 H 5.631423 3.499232 4.337795 3.826075 2.181555 20 H 6.311745 2.975564 3.885764 2.767004 2.178732 21 H 4.731250 3.344527 4.445804 3.138955 3.275481 22 C 3.898969 4.975875 5.860993 5.494425 4.078582 23 H 4.327637 5.997234 6.922149 6.426691 5.104159 24 H 4.873352 4.786542 5.636036 5.270121 3.622372 25 C 3.470501 5.301487 5.992753 6.058601 4.483466 26 H 3.814787 4.653927 5.205987 5.528700 3.800945 27 C 2.194308 5.744748 6.414734 6.499700 5.306670 28 H 2.371716 6.508800 7.272145 7.150840 6.073864 29 H 4.331647 6.266373 6.911707 7.034816 5.306792 30 H 2.696811 6.405711 6.940700 7.256146 5.986751 16 17 18 19 20 16 H 0.000000 17 H 1.771777 0.000000 18 C 2.179009 2.175525 0.000000 19 H 2.604911 2.402575 1.107427 0.000000 20 H 2.405369 3.066217 1.107151 1.771606 0.000000 21 H 4.077220 3.900746 2.174596 2.909105 2.280435 22 C 4.887570 3.778255 3.153227 2.635811 4.000790 23 H 5.867054 4.863548 4.018471 3.433992 4.709840 24 H 4.239476 3.385624 2.646443 1.823731 3.414595 25 C 5.314492 3.820622 4.050349 3.570739 5.066575 26 H 4.576898 2.965378 3.727010 3.309059 4.806456 27 C 6.277102 4.675580 4.960334 4.747479 5.978641 28 H 7.053815 5.559593 5.492472 5.247033 6.420420 29 H 6.018188 4.584793 4.854340 4.182640 5.820989 30 H 6.912467 5.212875 5.835863 5.584968 6.895093 21 22 23 24 25 21 H 0.000000 22 C 3.503667 0.000000 23 H 4.063983 1.107588 0.000000 24 H 3.576015 1.107011 1.771677 0.000000 25 C 4.631152 1.543582 2.178143 2.182529 0.000000 26 H 4.704442 2.175300 3.069591 2.413603 1.107623 27 C 5.003101 2.561415 2.957301 3.501084 1.541923 28 H 5.214853 2.760036 2.740894 3.820082 2.177213 29 H 5.573547 2.180060 2.415297 2.595707 1.104826 30 H 6.039301 3.508808 3.870859 4.339670 2.181709 26 27 28 29 30 26 H 0.000000 27 C 2.173928 0.000000 28 H 3.087810 1.107076 0.000000 29 H 1.771398 2.182880 2.568301 0.000000 30 H 2.561941 1.103766 1.770750 2.451169 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790767 -0.645709 -1.069753 2 6 0 -0.792600 -0.644322 -1.075979 3 6 0 -0.675180 0.803688 -0.575957 4 6 0 0.671682 0.802242 -0.570431 5 1 0 -1.191054 -0.742614 -2.100640 6 6 0 1.794600 1.592681 -0.041901 7 1 0 2.217960 2.260713 -0.816867 8 1 0 1.448879 2.251328 0.780445 9 6 0 -1.795722 1.594141 -0.042084 10 1 0 -1.443689 2.258610 0.773227 11 1 0 -2.228177 2.256486 -0.816467 12 6 0 2.875335 0.608395 0.469072 13 1 0 3.480784 1.092902 1.254717 14 1 0 3.570768 0.363832 -0.356778 15 6 0 2.248166 -0.690445 1.013166 16 1 0 3.020427 -1.299687 1.516312 17 1 0 1.497817 -0.435172 1.787358 18 6 0 1.569688 -1.525611 -0.093781 19 1 0 0.897435 -2.276356 0.365406 20 1 0 2.339075 -2.096687 -0.648487 21 1 0 1.200094 -0.745306 -2.089624 22 6 0 -1.583500 -1.523210 -0.109183 23 1 0 -2.370626 -2.066257 -0.668005 24 1 0 -0.925852 -2.297273 0.331043 25 6 0 -2.235300 -0.691004 1.015643 26 1 0 -1.467525 -0.439303 1.773269 27 6 0 -2.869389 0.610712 0.485555 28 1 0 -3.580013 0.369844 -0.328456 29 1 0 -2.997733 -1.299194 1.534722 30 1 0 -3.459860 1.094781 1.282625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6685372 0.7463289 0.6364158 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 421.9430120407 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\jd2615\Desktop\TS\Tasks\E1\E1_min+pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004622 0.000179 -0.000690 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113268235549E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0003 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 0.000233482 -0.000319487 0.000258559 2 6 -0.000296742 -0.000077537 -0.000397878 3 6 0.004242111 -0.000505657 0.000391071 4 6 -0.004021929 -0.000348442 -0.000403589 5 1 -0.000024972 0.000672060 0.000411102 6 6 0.001297953 -0.001265175 0.000187229 7 1 0.000136448 0.000188948 0.000020299 8 1 0.000425283 0.000051440 -0.000176221 9 6 -0.001324825 -0.001220124 0.000161168 10 1 -0.000465887 -0.000003416 -0.000259228 11 1 -0.000174672 0.000246610 -0.000081561 12 6 -0.000645320 -0.000051049 0.000175047 13 1 -0.000128007 -0.000030541 -0.000006849 14 1 -0.000346555 0.000072208 0.000421377 15 6 0.000273683 0.000177070 -0.001165195 16 1 -0.000043965 0.000229895 -0.000306793 17 1 0.000223112 -0.000028184 -0.000045032 18 6 0.000943765 0.001010806 -0.000374315 19 1 -0.000448546 -0.000390928 0.000469485 20 1 -0.000584596 0.000000079 0.000550533 21 1 -0.000080868 0.000664679 0.000295643 22 6 -0.001104735 0.000963026 -0.000347458 23 1 0.000701395 -0.000012243 0.000624968 24 1 0.000554506 -0.000408441 0.000602018 25 6 -0.000414655 0.000292112 -0.001397328 26 1 -0.000118078 -0.000011963 0.000129421 27 6 0.000646588 -0.000178183 0.000207144 28 1 0.000406526 0.000043008 0.000463409 29 1 0.000023943 0.000271614 -0.000448259 30 1 0.000115556 -0.000032184 0.000041231 ------------------------------------------------------------------- Cartesian Forces: Max 0.004242111 RMS 0.000794710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002008164 RMS 0.000355182 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= -7.28D-04 DEPred=-6.11D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 8.4853D-01 9.0984D-01 Trust test= 1.19D+00 RLast= 3.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00248 0.00300 0.00445 0.00489 0.00682 Eigenvalues --- 0.01068 0.01405 0.02144 0.02256 0.02460 Eigenvalues --- 0.02559 0.02815 0.03204 0.03848 0.03891 Eigenvalues --- 0.04124 0.04139 0.04654 0.04685 0.04800 Eigenvalues --- 0.04837 0.05109 0.05249 0.05420 0.05640 Eigenvalues --- 0.05875 0.05945 0.06917 0.07032 0.07229 Eigenvalues --- 0.07337 0.08106 0.08110 0.08134 0.08210 Eigenvalues --- 0.08237 0.08312 0.08346 0.08579 0.08791 Eigenvalues --- 0.08823 0.09041 0.10762 0.11793 0.12114 Eigenvalues --- 0.12127 0.12515 0.17666 0.18233 0.18930 Eigenvalues --- 0.20119 0.21685 0.23569 0.24305 0.24473 Eigenvalues --- 0.26489 0.26546 0.27113 0.27526 0.27549 Eigenvalues --- 0.27779 0.29174 0.30937 0.32086 0.32286 Eigenvalues --- 0.33779 0.33803 0.33830 0.33834 0.33850 Eigenvalues --- 0.33859 0.33867 0.33880 0.33899 0.33956 Eigenvalues --- 0.34028 0.34055 0.34056 0.34084 0.34146 Eigenvalues --- 0.34212 0.35512 0.41721 0.53506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.12087598D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41953 -0.41953 Iteration 1 RMS(Cart)= 0.04188550 RMS(Int)= 0.00079047 Iteration 2 RMS(Cart)= 0.00109430 RMS(Int)= 0.00015613 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00015613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99216 -0.00076 0.00253 -0.00496 -0.00262 2.98953 R2 2.90309 -0.00050 0.00346 -0.00305 0.00047 2.90356 R3 2.88669 -0.00026 0.00365 -0.00723 -0.00362 2.88306 R4 2.08522 -0.00037 0.00163 -0.00152 0.00011 2.08533 R5 2.90339 -0.00047 0.00321 -0.00320 0.00003 2.90342 R6 2.08586 -0.00044 0.00176 -0.00176 0.00000 2.08586 R7 2.88619 -0.00018 0.00402 -0.00689 -0.00299 2.88320 R8 2.54522 -0.00201 0.00117 -0.00588 -0.00452 2.54070 R9 2.78082 0.00088 0.00028 -0.00075 -0.00031 2.78051 R10 2.78058 0.00084 0.00074 -0.00097 -0.00013 2.78046 R11 2.09246 0.00015 0.00258 0.00091 0.00348 2.09594 R12 2.09546 -0.00023 0.00326 -0.00057 0.00269 2.09815 R13 2.92627 -0.00103 0.00267 -0.00673 -0.00400 2.92227 R14 2.09596 -0.00034 0.00317 -0.00102 0.00215 2.09811 R15 2.09188 0.00027 0.00268 0.00140 0.00408 2.09596 R16 2.92651 -0.00101 0.00292 -0.00696 -0.00391 2.92260 R17 2.08603 -0.00009 0.00206 0.00010 0.00216 2.08820 R18 2.09194 -0.00055 0.00145 -0.00153 -0.00008 2.09186 R19 2.91310 -0.00118 -0.00002 -0.00548 -0.00556 2.90754 R20 2.08789 -0.00030 0.00183 -0.00063 0.00120 2.08909 R21 2.09373 -0.00019 0.00200 -0.00009 0.00191 2.09564 R22 2.91727 -0.00091 0.00114 -0.00479 -0.00374 2.91353 R23 2.09273 0.00073 0.00421 0.00320 0.00741 2.10014 R24 2.09221 -0.00068 0.00258 -0.00226 0.00032 2.09253 R25 2.09304 -0.00081 0.00247 -0.00277 -0.00031 2.09273 R26 2.09195 0.00086 0.00407 0.00366 0.00773 2.09968 R27 2.91695 -0.00099 0.00077 -0.00442 -0.00378 2.91316 R28 2.09310 0.00000 0.00212 0.00067 0.00279 2.09589 R29 2.91381 -0.00136 -0.00046 -0.00601 -0.00651 2.90730 R30 2.08782 -0.00038 0.00150 -0.00088 0.00063 2.08845 R31 2.09207 -0.00061 0.00139 -0.00176 -0.00037 2.09170 R32 2.08582 -0.00005 0.00216 0.00032 0.00249 2.08830 A1 1.49366 -0.00023 -0.00020 -0.00016 -0.00034 1.49332 A2 2.10938 0.00026 -0.00042 -0.00155 -0.00210 2.10729 A3 1.94700 -0.00017 0.00010 0.00131 0.00148 1.94848 A4 1.95495 0.00019 -0.00007 0.00041 0.00018 1.95512 A5 1.99790 -0.00014 -0.00521 -0.00577 -0.01088 1.98702 A6 1.92769 0.00003 0.00399 0.00389 0.00793 1.93562 A7 1.49384 -0.00022 -0.00009 -0.00032 -0.00031 1.49354 A8 1.94395 -0.00009 0.00051 0.00348 0.00409 1.94804 A9 2.11162 0.00019 -0.00115 -0.00372 -0.00505 2.10657 A10 1.99724 -0.00009 -0.00502 -0.00505 -0.00997 1.98727 A11 1.95617 0.00014 -0.00029 -0.00033 -0.00091 1.95527 A12 1.92778 0.00003 0.00420 0.00404 0.00835 1.93613 A13 1.64762 0.00021 0.00018 0.00039 0.00047 1.64809 A14 2.17260 -0.00111 -0.00444 -0.00876 -0.01372 2.15887 A15 2.43496 0.00093 0.00623 0.01373 0.02001 2.45498 A16 1.64807 0.00025 0.00012 0.00009 0.00017 1.64824 A17 2.16991 -0.00104 -0.00381 -0.00781 -0.01193 2.15798 A18 2.44035 0.00080 0.00546 0.01144 0.01687 2.45722 A19 1.94387 0.00001 -0.00182 -0.00075 -0.00252 1.94135 A20 1.92573 0.00004 0.00307 0.00422 0.00724 1.93297 A21 1.88566 0.00039 0.00248 0.00225 0.00473 1.89039 A22 1.85448 -0.00005 -0.00240 -0.00249 -0.00490 1.84957 A23 1.92579 -0.00012 -0.00061 -0.00260 -0.00330 1.92249 A24 1.92883 -0.00030 -0.00078 -0.00070 -0.00146 1.92738 A25 1.92496 0.00004 0.00386 0.00496 0.00876 1.93372 A26 1.94452 0.00000 -0.00297 -0.00135 -0.00424 1.94029 A27 1.88644 0.00040 0.00232 0.00209 0.00435 1.89078 A28 1.85435 -0.00005 -0.00224 -0.00240 -0.00463 1.84972 A29 1.92840 -0.00031 -0.00056 -0.00027 -0.00077 1.92764 A30 1.92566 -0.00010 -0.00046 -0.00309 -0.00367 1.92199 A31 1.91628 -0.00007 0.00100 -0.00123 -0.00018 1.91610 A32 1.90996 -0.00002 -0.00007 -0.00076 -0.00087 1.90909 A33 1.94774 0.00016 0.00239 0.00242 0.00479 1.95253 A34 1.85809 0.00006 -0.00075 0.00073 -0.00003 1.85807 A35 1.91957 0.00003 -0.00283 -0.00095 -0.00374 1.91583 A36 1.91002 -0.00017 0.00013 -0.00029 -0.00021 1.90981 A37 1.91874 -0.00012 -0.00140 -0.00282 -0.00413 1.91461 A38 1.90502 -0.00002 -0.00063 -0.00176 -0.00226 1.90276 A39 1.96226 0.00002 0.00304 0.00642 0.00907 1.97133 A40 1.85689 0.00004 -0.00086 -0.00003 -0.00095 1.85594 A41 1.91284 0.00000 0.00124 -0.00177 -0.00036 1.91248 A42 1.90503 0.00009 -0.00162 -0.00039 -0.00193 1.90310 A43 1.95046 0.00009 0.00160 0.00175 0.00286 1.95332 A44 1.92396 -0.00003 -0.00144 -0.00191 -0.00321 1.92075 A45 1.90854 0.00016 0.00345 0.00183 0.00541 1.91395 A46 1.91370 0.00011 -0.00213 -0.00207 -0.00406 1.90965 A47 1.91016 -0.00028 -0.00001 0.00167 0.00176 1.91193 A48 1.85451 -0.00006 -0.00158 -0.00139 -0.00304 1.85146 A49 1.90792 0.00016 0.00384 0.00196 0.00605 1.91397 A50 1.92460 -0.00001 -0.00178 -0.00238 -0.00391 1.92069 A51 1.94948 0.00010 0.00191 0.00247 0.00345 1.95293 A52 1.85459 -0.00004 -0.00112 -0.00103 -0.00228 1.85231 A53 1.90913 -0.00031 0.00036 0.00223 0.00279 1.91191 A54 1.91565 0.00010 -0.00326 -0.00336 -0.00634 1.90931 A55 1.90526 0.00011 -0.00242 -0.00010 -0.00241 1.90285 A56 1.95873 0.00005 0.00409 0.00828 0.01172 1.97046 A57 1.91451 -0.00005 0.00135 -0.00298 -0.00135 1.91316 A58 1.90537 -0.00002 -0.00102 -0.00154 -0.00234 1.90303 A59 1.85676 0.00006 -0.00088 0.00004 -0.00096 1.85580 A60 1.92033 -0.00015 -0.00141 -0.00412 -0.00538 1.91495 A61 1.94779 0.00016 0.00257 0.00269 0.00526 1.95305 A62 1.90993 0.00000 0.00020 -0.00097 -0.00086 1.90907 A63 1.91604 -0.00005 0.00107 -0.00105 0.00012 1.91616 A64 1.91035 -0.00021 0.00020 -0.00067 -0.00054 1.90982 A65 1.91981 0.00002 -0.00354 -0.00106 -0.00456 1.91525 A66 1.85772 0.00007 -0.00062 0.00097 0.00033 1.85806 D1 0.00020 -0.00005 0.00117 -0.00058 0.00058 0.00078 D2 1.99930 -0.00024 -0.00424 -0.00583 -0.00992 1.98938 D3 -1.97501 -0.00010 0.00177 0.00065 0.00269 -1.97232 D4 1.97347 0.00008 0.00089 -0.00046 0.00022 1.97369 D5 -2.31061 -0.00012 -0.00452 -0.00571 -0.01027 -2.32089 D6 -0.00174 0.00002 0.00149 0.00077 0.00234 0.00060 D7 -1.99984 0.00022 0.00687 0.00558 0.01231 -1.98752 D8 -0.00073 0.00002 0.00146 0.00034 0.00182 0.00109 D9 2.30814 0.00016 0.00747 0.00682 0.01443 2.32257 D10 -0.00023 0.00005 -0.00133 0.00066 -0.00066 -0.00089 D11 2.94514 0.00026 0.00627 0.01703 0.02295 2.96810 D12 -2.12215 -0.00017 -0.00077 0.00235 0.00174 -2.12041 D13 0.82322 0.00004 0.00683 0.01872 0.02535 0.84857 D14 1.94923 -0.00025 -0.00184 0.00147 -0.00022 1.94901 D15 -1.38858 -0.00005 0.00576 0.01784 0.02339 -1.36519 D16 -1.89204 -0.00035 -0.01172 -0.03414 -0.04576 -1.93780 D17 0.24079 -0.00017 -0.01435 -0.03693 -0.05123 0.18956 D18 2.27349 -0.00017 -0.01506 -0.03864 -0.05360 2.21988 D19 -0.17603 -0.00040 -0.01224 -0.03484 -0.04710 -0.22314 D20 1.95680 -0.00021 -0.01486 -0.03762 -0.05258 1.90422 D21 -2.29369 -0.00021 -0.01558 -0.03934 -0.05495 -2.34864 D22 2.07319 -0.00041 -0.01603 -0.03909 -0.05511 2.01808 D23 -2.07716 -0.00023 -0.01865 -0.04187 -0.06058 -2.13775 D24 -0.04446 -0.00023 -0.01937 -0.04359 -0.06296 -0.10742 D25 -0.00023 0.00005 -0.00133 0.00066 -0.00066 -0.00089 D26 -2.93283 -0.00027 -0.00948 -0.02145 -0.03040 -2.96324 D27 -1.94635 0.00026 -0.00135 -0.00254 -0.00408 -1.95043 D28 1.40423 -0.00006 -0.00951 -0.02465 -0.03383 1.37041 D29 2.12441 0.00018 -0.00267 -0.00359 -0.00644 2.11797 D30 -0.80819 -0.00013 -0.01083 -0.02570 -0.03619 -0.84438 D31 -2.30479 0.00018 0.02145 0.04818 0.06950 -2.23529 D32 -0.27198 0.00021 0.02133 0.04671 0.06803 -0.20396 D33 1.86310 0.00039 0.01723 0.04245 0.05956 1.92266 D34 2.26022 0.00027 0.02234 0.05067 0.07300 2.33322 D35 -1.99016 0.00031 0.02223 0.04920 0.07153 -1.91863 D36 0.14493 0.00049 0.01812 0.04493 0.06306 0.20798 D37 0.01083 0.00026 0.02588 0.05441 0.08031 0.09114 D38 2.04363 0.00030 0.02576 0.05294 0.07884 2.12248 D39 -2.10447 0.00048 0.02166 0.04868 0.07037 -2.03410 D40 0.00023 -0.00005 0.00137 -0.00068 0.00068 0.00091 D41 -2.88913 0.00011 -0.00597 -0.01704 -0.02340 -2.91253 D42 2.87528 -0.00015 0.00884 0.02175 0.03104 2.90632 D43 -0.01408 0.00001 0.00149 0.00540 0.00697 -0.00712 D44 2.52722 0.00010 0.00587 0.00302 0.00887 2.53609 D45 -1.70109 0.00007 0.00371 0.00237 0.00603 -1.69506 D46 0.41736 0.00021 0.00283 -0.00094 0.00170 0.41905 D47 -0.29013 -0.00005 -0.00446 -0.02663 -0.03117 -0.32130 D48 1.76475 -0.00008 -0.00661 -0.02728 -0.03401 1.73074 D49 -2.39999 0.00006 -0.00749 -0.03059 -0.03834 -2.43833 D50 1.70904 -0.00001 -0.00289 -0.00058 -0.00346 1.70559 D51 -2.51901 -0.00003 -0.00505 -0.00146 -0.00652 -2.52554 D52 -0.40865 -0.00013 -0.00265 0.00164 -0.00090 -0.40955 D53 -1.73859 0.00003 0.00703 0.02116 0.02829 -1.71030 D54 0.31653 0.00001 0.00487 0.02029 0.02523 0.34176 D55 2.42690 -0.00009 0.00727 0.02338 0.03085 2.45775 D56 -2.69038 0.00008 0.00471 -0.00221 0.00250 -2.68788 D57 1.55936 0.00005 0.00509 -0.00196 0.00314 1.56249 D58 -0.55731 0.00017 0.00342 -0.00265 0.00085 -0.55646 D59 1.46394 -0.00012 0.00573 -0.00113 0.00461 1.46855 D60 -0.56951 -0.00014 0.00611 -0.00087 0.00525 -0.56426 D61 -2.68617 -0.00002 0.00444 -0.00156 0.00297 -2.68321 D62 -0.58194 0.00019 0.00955 0.00396 0.01350 -0.56844 D63 -2.61539 0.00017 0.00992 0.00422 0.01414 -2.60125 D64 1.55113 0.00029 0.00826 0.00352 0.01186 1.56299 D65 0.54419 -0.00020 -0.00247 0.00408 0.00150 0.54569 D66 -1.57290 -0.00004 -0.00451 0.00383 -0.00069 -1.57359 D67 2.67744 -0.00010 -0.00449 0.00382 -0.00066 2.67677 D68 -1.56353 -0.00031 -0.00830 -0.00315 -0.01157 -1.57510 D69 2.60257 -0.00016 -0.01035 -0.00341 -0.01375 2.58881 D70 0.56972 -0.00021 -0.01032 -0.00341 -0.01373 0.55599 D71 2.67428 0.00000 -0.00492 0.00185 -0.00320 2.67107 D72 0.55719 0.00015 -0.00697 0.00159 -0.00539 0.55179 D73 -1.47566 0.00010 -0.00694 0.00159 -0.00537 -1.48103 D74 -2.98285 -0.00005 -0.00633 -0.01252 -0.01896 -3.00180 D75 -0.95230 -0.00009 -0.00853 -0.01516 -0.02372 -0.97602 D76 1.16420 0.00002 -0.00901 -0.01265 -0.02178 1.14242 D77 -0.85167 -0.00001 -0.00540 -0.01311 -0.01855 -0.87022 D78 1.17888 -0.00004 -0.00760 -0.01575 -0.02332 1.15556 D79 -2.98781 0.00007 -0.00808 -0.01325 -0.02137 -3.00918 D80 1.18371 -0.00002 -0.00788 -0.01295 -0.02086 1.16286 D81 -3.06892 -0.00006 -0.01008 -0.01559 -0.02563 -3.09455 D82 -0.95243 0.00005 -0.01056 -0.01308 -0.02368 -0.97611 D83 -0.72118 -0.00003 0.01282 0.03189 0.04470 -0.67648 D84 -2.85988 -0.00013 0.01505 0.03458 0.04968 -2.81019 D85 1.39554 0.00004 0.01819 0.03648 0.05465 1.45018 D86 -2.86065 0.00011 0.01165 0.03237 0.04401 -2.81663 D87 1.28384 0.00001 0.01388 0.03506 0.04900 1.33284 D88 -0.74393 0.00018 0.01702 0.03696 0.05396 -0.68997 D89 1.39531 0.00002 0.01290 0.03361 0.04645 1.44177 D90 -0.74339 -0.00008 0.01513 0.03631 0.05144 -0.69195 D91 -2.77116 0.00009 0.01827 0.03821 0.05640 -2.71475 D92 -1.36646 -0.00007 -0.01750 -0.04372 -0.06112 -1.42758 D93 0.74831 0.00002 -0.01776 -0.04032 -0.05806 0.69025 D94 2.88859 -0.00017 -0.01582 -0.04204 -0.05785 2.83074 D95 2.80213 -0.00012 -0.02377 -0.04931 -0.07295 2.72918 D96 -1.36628 -0.00004 -0.02403 -0.04591 -0.06989 -1.43617 D97 0.77399 -0.00023 -0.02210 -0.04762 -0.06968 0.70432 D98 0.77375 0.00005 -0.02076 -0.04743 -0.06820 0.70555 D99 2.88852 0.00014 -0.02102 -0.04403 -0.06514 2.82339 D100 -1.25439 -0.00005 -0.01908 -0.04574 -0.06492 -1.31931 D101 -1.16732 -0.00005 0.01015 0.01478 0.02512 -1.14220 D102 0.94952 -0.00008 0.01220 0.01486 0.02713 0.97665 D103 2.98479 -0.00011 0.00950 0.01502 0.02460 3.00939 D104 0.94739 0.00011 0.00908 0.01900 0.02815 0.97554 D105 3.06423 0.00008 0.01113 0.01909 0.03015 3.09438 D106 -1.18369 0.00005 0.00843 0.01925 0.02762 -1.15607 D107 2.97889 0.00008 0.00661 0.01582 0.02262 3.00150 D108 -1.18745 0.00005 0.00866 0.01590 0.02462 -1.16284 D109 0.84781 0.00002 0.00596 0.01607 0.02209 0.86990 Item Value Threshold Converged? Maximum Force 0.002008 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.192824 0.001800 NO RMS Displacement 0.041724 0.001200 NO Predicted change in Energy=-2.694902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786017 -0.647322 -1.039437 2 6 0 -0.795960 -0.640327 -1.040852 3 6 0 -0.671411 0.808128 -0.543801 4 6 0 0.673053 0.801845 -0.541459 5 1 0 -1.202034 -0.728131 -2.063471 6 6 0 1.815894 1.584907 -0.045866 7 1 0 2.222461 2.247118 -0.837281 8 1 0 1.503964 2.254923 0.782706 9 6 0 -1.806550 1.600476 -0.045196 10 1 0 -1.485346 2.276582 0.774811 11 1 0 -2.216309 2.257152 -0.839582 12 6 0 2.906327 0.600588 0.437264 13 1 0 3.533884 1.085782 1.206578 14 1 0 3.579002 0.354389 -0.406695 15 6 0 2.299062 -0.695235 1.002396 16 1 0 3.093819 -1.307804 1.466341 17 1 0 1.589532 -0.437551 1.814783 18 6 0 1.561051 -1.528434 -0.064460 19 1 0 0.870958 -2.241496 0.435948 20 1 0 2.290999 -2.147562 -0.621245 21 1 0 1.193475 -0.737573 -2.060990 22 6 0 -1.579591 -1.514379 -0.066282 23 1 0 -2.324963 -2.116105 -0.621923 24 1 0 -0.898768 -2.242642 0.424294 25 6 0 -2.294213 -0.675325 1.011573 26 1 0 -1.570015 -0.423879 1.813080 27 6 0 -2.898070 0.625526 0.454747 28 1 0 -3.585466 0.384983 -0.378806 29 1 0 -3.086948 -1.280495 1.487721 30 1 0 -3.509785 1.116194 1.233373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581993 0.000000 3 C 2.118511 1.536423 0.000000 4 C 1.536499 2.118314 1.344481 0.000000 5 H 2.237749 1.103791 2.225095 2.858898 0.000000 6 C 2.651542 3.572596 2.652924 1.471354 4.304505 7 H 3.237596 4.182062 3.245199 2.139390 4.699235 8 H 3.501240 4.122801 2.930033 2.134306 4.931709 9 C 3.572467 2.652136 1.471381 2.651890 3.140268 10 H 4.123082 3.504318 2.134850 2.926791 4.142995 11 H 4.182090 3.233154 2.138660 3.248878 3.382096 12 C 2.869432 4.175120 3.715612 2.446614 4.989770 13 H 3.949557 5.174740 4.563488 3.364611 6.034270 14 H 3.033901 4.531215 4.276762 2.943284 5.174462 15 C 2.541787 3.709047 3.670767 2.696042 4.653847 16 H 3.470030 4.675673 4.763906 3.787082 5.590165 17 H 2.972576 3.726438 3.496641 2.815655 4.787288 18 C 1.525652 2.701402 3.266983 2.538950 3.503022 19 H 2.173790 2.742862 3.555140 3.202564 3.582550 20 H 2.165773 3.460800 4.185448 3.364984 4.036840 21 H 1.103511 2.237853 2.858121 2.224774 2.395528 22 C 2.700911 1.525723 2.539066 3.265745 2.179334 23 H 3.465521 2.165934 3.360279 4.184376 2.294668 24 H 2.743365 2.173622 3.208753 3.559804 2.928257 25 C 3.700709 2.541346 2.693197 3.660411 3.263670 26 H 3.706436 2.964951 2.807173 3.475286 3.905845 27 C 4.174353 2.873685 2.447131 3.711662 3.324206 28 H 4.540039 3.044817 2.949236 4.281964 3.123759 29 H 4.667686 3.471617 3.784739 4.753033 4.058198 30 H 5.170065 3.952507 3.362977 4.554665 4.426785 6 7 8 9 10 6 C 0.000000 7 H 1.109126 0.000000 8 H 1.110294 1.772191 0.000000 9 C 3.622478 4.156739 3.474655 0.000000 10 H 3.471327 4.043210 2.989399 1.110271 0.000000 11 H 4.164200 4.438782 4.058602 1.109132 1.772272 12 C 1.546397 2.191621 2.196082 4.841876 4.712716 13 H 2.183857 2.691820 2.380574 5.509273 5.176592 14 H 2.180120 2.368129 3.054912 5.539638 5.544223 15 C 2.555651 3.470983 3.063311 4.819107 4.817181 16 H 3.505373 4.324744 3.960811 5.895461 5.856176 17 H 2.757460 3.826420 2.884774 4.375666 4.231186 18 C 3.123809 3.910180 3.877466 4.596867 4.946014 19 H 3.970693 4.857502 4.553978 4.707579 5.106861 20 H 3.806325 4.400521 4.687470 5.582968 5.981873 21 H 3.137203 3.385950 4.139812 4.304654 4.929805 22 C 4.597315 5.403601 4.943352 3.123184 3.884289 23 H 5.583549 6.305803 5.978256 3.796622 4.685244 24 H 4.715991 5.611737 5.111719 3.976688 4.570593 25 C 4.808306 5.688522 4.802591 2.556139 3.069866 26 H 4.353766 5.342426 4.205591 2.758106 2.894419 27 C 4.836577 5.524377 4.705358 1.546572 2.196410 28 H 5.543046 6.116352 5.545096 2.180197 3.052783 29 H 5.882200 6.785243 5.837183 3.505603 3.965623 30 H 5.497181 6.198810 5.161151 2.184096 2.378052 11 12 13 14 15 11 H 0.000000 12 C 5.533168 0.000000 13 H 6.214789 1.105027 0.000000 14 H 6.115025 1.106965 1.771897 0.000000 15 C 5.700706 1.538604 2.176809 2.173821 0.000000 16 H 6.798798 2.176261 2.447527 2.550794 1.105498 17 H 5.365771 2.170078 2.543808 3.085470 1.108966 18 C 5.403695 2.567923 3.513080 2.781056 1.541772 19 H 5.603216 3.495736 4.330799 3.844758 2.179740 20 H 6.305950 3.008555 3.916658 2.822188 2.178424 21 H 4.699664 3.311467 4.413517 3.101583 3.257061 22 C 3.902288 4.984988 5.876107 5.497205 4.105729 23 H 4.380018 5.989048 6.922541 6.403629 5.102831 24 H 4.856073 4.750039 5.598104 5.242665 3.599275 25 C 3.468756 5.385481 6.091489 6.129148 4.593327 26 H 3.826518 4.793751 5.356931 5.660873 3.962398 27 C 2.191413 5.804478 6.492081 6.539730 5.390223 28 H 2.364724 6.546437 7.327326 7.164588 6.140217 29 H 4.323112 6.368775 7.036599 7.120152 5.439409 30 H 2.696666 6.485841 7.043786 7.315810 6.089115 16 17 18 19 20 16 H 0.000000 17 H 1.772465 0.000000 18 C 2.177477 2.173106 0.000000 19 H 2.621946 2.381544 1.111347 0.000000 20 H 2.389085 3.057846 1.107318 1.772849 0.000000 21 H 4.047040 3.907491 2.178693 2.932660 2.294666 22 C 4.922638 3.839440 3.140674 2.605019 3.961107 23 H 5.863223 4.906969 3.969537 3.368787 4.616069 24 H 4.230902 3.373936 2.607620 1.769765 3.358095 25 C 5.444055 3.973055 4.092518 3.578065 5.085051 26 H 4.759507 3.159578 3.814286 3.340446 4.878980 27 C 6.376819 4.808160 4.979245 4.735582 5.981154 28 H 7.133229 5.680582 5.499693 5.236596 6.403546 29 H 6.180865 4.763087 4.906591 4.206516 5.841392 30 H 7.038297 5.362387 5.864452 5.576816 6.909472 21 22 23 24 25 21 H 0.000000 22 C 3.503167 0.000000 23 H 4.043595 1.107425 0.000000 24 H 3.580411 1.111104 1.773306 0.000000 25 C 4.648493 1.541580 2.178326 2.179139 0.000000 26 H 4.769035 2.172851 3.059871 2.384785 1.109099 27 C 4.992765 2.566914 3.000701 3.496359 1.538477 28 H 5.189234 2.780069 2.811302 3.842881 2.173648 29 H 5.586603 2.177557 2.393630 2.616245 1.105159 30 H 6.034064 3.512074 3.910713 4.330565 2.176315 26 27 28 29 30 26 H 0.000000 27 C 2.170265 0.000000 28 H 3.085558 1.106881 0.000000 29 H 1.772212 2.176150 2.550738 0.000000 30 H 2.543735 1.105083 1.771868 2.446958 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790692 -0.625846 -1.058785 2 6 0 -0.791297 -0.625961 -1.062354 3 6 0 -0.673999 0.813073 -0.536979 4 6 0 0.670475 0.812810 -0.532813 5 1 0 -1.195577 -0.695635 -2.087077 6 6 0 1.809075 1.591205 -0.020393 7 1 0 2.213709 2.270552 -0.798158 8 1 0 1.492982 2.243520 0.820632 9 6 0 -1.813399 1.590417 -0.024665 10 1 0 -1.496382 2.251844 0.808832 11 1 0 -2.225054 2.260606 -0.806690 12 6 0 2.903307 0.602580 0.445033 13 1 0 3.527609 1.075504 1.224567 14 1 0 3.578240 0.375924 -0.402591 15 6 0 2.301161 -0.706744 0.983914 16 1 0 3.098059 -1.324654 1.436978 17 1 0 1.589365 -0.468156 1.800142 18 6 0 1.568390 -1.522299 -0.100051 19 1 0 0.880861 -2.248090 0.385360 20 1 0 2.301897 -2.127152 -0.667743 21 1 0 1.199943 -0.694318 -2.081312 22 6 0 -1.572277 -1.522379 -0.106146 23 1 0 -2.314155 -2.116510 -0.674491 24 1 0 -0.888824 -2.256992 0.371124 25 6 0 -2.292166 -0.707737 0.986827 26 1 0 -1.570207 -0.468706 1.794131 27 6 0 -2.901162 0.600988 0.454594 28 1 0 -3.586326 0.373650 -0.384485 29 1 0 -3.082793 -1.325648 1.449938 30 1 0 -3.516155 1.073614 1.241752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6925691 0.7364915 0.6262358 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 421.4104944261 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\jd2615\Desktop\TS\Tasks\E1\E1_min+pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005056 0.000241 -0.000471 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110133498554E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0003 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 0.000470175 0.000199203 -0.000356884 2 6 -0.000517660 0.000105070 -0.000581630 3 6 0.001254452 0.000236836 0.000476584 4 6 -0.001132795 0.000317600 -0.000032404 5 1 -0.000075721 -0.000214995 0.000535786 6 6 0.000617615 0.001016408 0.000403006 7 1 -0.000300468 -0.000161769 0.000332344 8 1 0.000020805 -0.000690039 -0.000758718 9 6 -0.000705710 0.001045005 0.000242895 10 1 -0.000012999 -0.000755826 -0.000777179 11 1 0.000266900 -0.000095937 0.000352799 12 6 0.000690040 0.000383954 -0.000067749 13 1 -0.000172468 0.000004281 -0.000375245 14 1 -0.000166210 0.000012437 0.000288796 15 6 -0.000156478 -0.000251756 0.000778343 16 1 -0.000255643 0.000068367 -0.000196565 17 1 0.000369970 -0.000076903 -0.000238405 18 6 0.000578596 -0.001135559 -0.000522646 19 1 0.000275732 0.000233019 -0.000128194 20 1 -0.000754854 0.000351757 0.000349608 21 1 0.000088664 -0.000219046 0.000376676 22 6 -0.000646780 -0.001072326 -0.000581607 23 1 0.000811893 0.000346893 0.000382970 24 1 -0.000210497 0.000133559 -0.000108668 25 6 0.000286010 -0.000192841 0.000795436 26 1 -0.000402492 -0.000067495 -0.000236378 27 6 -0.000688040 0.000468229 -0.000028485 28 1 0.000157629 0.000008030 0.000260183 29 1 0.000136621 -0.000034181 -0.000169231 30 1 0.000173713 0.000038026 -0.000415435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254452 RMS 0.000475640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001038021 RMS 0.000216497 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 3 4 DE= -3.13D-04 DEPred=-2.69D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 1.4270D+00 1.2012D+00 Trust test= 1.16D+00 RLast= 4.00D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00162 0.00295 0.00468 0.00481 0.00682 Eigenvalues --- 0.01074 0.01410 0.02150 0.02245 0.02448 Eigenvalues --- 0.02543 0.02791 0.03222 0.03810 0.03841 Eigenvalues --- 0.04102 0.04118 0.04644 0.04682 0.04791 Eigenvalues --- 0.04845 0.05072 0.05232 0.05405 0.05594 Eigenvalues --- 0.05860 0.05936 0.06968 0.07085 0.07409 Eigenvalues --- 0.07431 0.08151 0.08160 0.08169 0.08308 Eigenvalues --- 0.08325 0.08415 0.08448 0.08627 0.08821 Eigenvalues --- 0.09001 0.09095 0.10824 0.11820 0.12168 Eigenvalues --- 0.12173 0.12545 0.17778 0.18386 0.18969 Eigenvalues --- 0.20431 0.21753 0.23567 0.24525 0.24890 Eigenvalues --- 0.26489 0.26623 0.27092 0.27544 0.27677 Eigenvalues --- 0.27819 0.29303 0.32078 0.32145 0.32757 Eigenvalues --- 0.33779 0.33792 0.33830 0.33838 0.33851 Eigenvalues --- 0.33865 0.33867 0.33882 0.33952 0.33987 Eigenvalues --- 0.34029 0.34055 0.34082 0.34131 0.34151 Eigenvalues --- 0.34214 0.34823 0.41740 0.53363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.26425458D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16747 -0.11920 -0.04826 Iteration 1 RMS(Cart)= 0.02809483 RMS(Int)= 0.00031613 Iteration 2 RMS(Cart)= 0.00043704 RMS(Int)= 0.00007015 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98953 0.00055 -0.00015 0.00208 0.00186 2.99139 R2 2.90356 0.00040 0.00048 0.00103 0.00154 2.90510 R3 2.88306 0.00027 -0.00019 0.00018 -0.00003 2.88303 R4 2.08533 -0.00030 0.00021 -0.00102 -0.00081 2.08452 R5 2.90342 0.00048 0.00037 0.00119 0.00158 2.90500 R6 2.08586 -0.00045 0.00020 -0.00154 -0.00134 2.08452 R7 2.88320 0.00028 -0.00004 0.00023 0.00013 2.88333 R8 2.54070 -0.00038 -0.00062 -0.00085 -0.00140 2.53930 R9 2.78051 0.00046 -0.00002 0.00076 0.00080 2.78131 R10 2.78046 0.00041 0.00006 0.00066 0.00077 2.78123 R11 2.09594 -0.00044 0.00088 -0.00137 -0.00049 2.09545 R12 2.09815 -0.00099 0.00083 -0.00326 -0.00243 2.09572 R13 2.92227 0.00014 -0.00036 0.00058 0.00024 2.92251 R14 2.09811 -0.00104 0.00072 -0.00345 -0.00272 2.09538 R15 2.09596 -0.00041 0.00099 -0.00123 -0.00024 2.09572 R16 2.92260 0.00010 -0.00032 0.00038 0.00011 2.92271 R17 2.08820 -0.00036 0.00060 -0.00109 -0.00049 2.08771 R18 2.09186 -0.00032 0.00015 -0.00103 -0.00088 2.09099 R19 2.90754 0.00053 -0.00093 0.00235 0.00141 2.90895 R20 2.08909 -0.00030 0.00041 -0.00093 -0.00051 2.08857 R21 2.09564 -0.00043 0.00055 -0.00133 -0.00078 2.09486 R22 2.91353 0.00033 -0.00050 0.00167 0.00113 2.91466 R23 2.10014 -0.00038 0.00172 -0.00101 0.00072 2.10086 R24 2.09253 -0.00087 0.00035 -0.00290 -0.00255 2.08998 R25 2.09273 -0.00093 0.00023 -0.00312 -0.00289 2.08984 R26 2.09968 -0.00026 0.00176 -0.00062 0.00115 2.10083 R27 2.91316 0.00039 -0.00054 0.00209 0.00148 2.91464 R28 2.09589 -0.00045 0.00071 -0.00137 -0.00066 2.09523 R29 2.90730 0.00061 -0.00114 0.00277 0.00162 2.90892 R30 2.08845 -0.00015 0.00028 -0.00042 -0.00014 2.08831 R31 2.09170 -0.00030 0.00010 -0.00094 -0.00084 2.09086 R32 2.08830 -0.00037 0.00067 -0.00112 -0.00045 2.08785 A1 1.49332 -0.00014 -0.00008 -0.00039 -0.00047 1.49285 A2 2.10729 0.00016 -0.00040 0.00171 0.00129 2.10857 A3 1.94848 0.00006 0.00026 0.00012 0.00040 1.94888 A4 1.95512 0.00018 0.00002 0.00163 0.00157 1.95669 A5 1.98702 0.00010 -0.00242 0.00152 -0.00085 1.98617 A6 1.93562 -0.00029 0.00179 -0.00343 -0.00162 1.93400 A7 1.49354 -0.00016 -0.00006 -0.00056 -0.00058 1.49296 A8 1.94804 0.00007 0.00074 0.00059 0.00137 1.94942 A9 2.10657 0.00019 -0.00098 0.00170 0.00067 2.10724 A10 1.98727 0.00011 -0.00225 0.00169 -0.00051 1.98676 A11 1.95527 0.00019 -0.00019 0.00143 0.00111 1.95637 A12 1.93613 -0.00032 0.00188 -0.00366 -0.00173 1.93440 A13 1.64809 0.00013 0.00010 0.00051 0.00057 1.64867 A14 2.15887 -0.00028 -0.00281 -0.00234 -0.00538 2.15350 A15 2.45498 0.00018 0.00407 0.00358 0.00768 2.46266 A16 1.64824 0.00017 0.00004 0.00044 0.00047 1.64871 A17 2.15798 -0.00025 -0.00244 -0.00202 -0.00458 2.15339 A18 2.45722 0.00010 0.00345 0.00269 0.00615 2.46337 A19 1.94135 -0.00010 -0.00063 -0.00106 -0.00167 1.93968 A20 1.93297 -0.00023 0.00156 -0.00236 -0.00080 1.93217 A21 1.89039 0.00018 0.00108 0.00068 0.00172 1.89211 A22 1.84957 0.00001 -0.00110 0.00000 -0.00110 1.84847 A23 1.92249 -0.00002 -0.00062 0.00061 -0.00003 1.92246 A24 1.92738 0.00015 -0.00033 0.00214 0.00183 1.92921 A25 1.93372 -0.00026 0.00191 -0.00279 -0.00088 1.93284 A26 1.94029 -0.00007 -0.00105 -0.00043 -0.00144 1.93884 A27 1.89078 0.00021 0.00100 0.00068 0.00161 1.89240 A28 1.84972 0.00001 -0.00103 -0.00010 -0.00114 1.84858 A29 1.92764 0.00016 -0.00019 0.00215 0.00201 1.92964 A30 1.92199 -0.00005 -0.00067 0.00050 -0.00020 1.92179 A31 1.91610 -0.00006 0.00009 -0.00135 -0.00123 1.91487 A32 1.90909 0.00001 -0.00015 0.00033 0.00015 1.90923 A33 1.95253 -0.00001 0.00108 0.00057 0.00164 1.95416 A34 1.85807 -0.00003 -0.00009 -0.00065 -0.00074 1.85732 A35 1.91583 0.00013 -0.00095 0.00143 0.00049 1.91632 A36 1.90981 -0.00004 -0.00002 -0.00040 -0.00042 1.90939 A37 1.91461 0.00006 -0.00085 0.00048 -0.00034 1.91427 A38 1.90276 -0.00003 -0.00045 -0.00083 -0.00121 1.90154 A39 1.97133 -0.00002 0.00187 0.00164 0.00333 1.97466 A40 1.85594 -0.00001 -0.00026 -0.00051 -0.00079 1.85514 A41 1.91248 -0.00006 0.00008 -0.00169 -0.00152 1.91096 A42 1.90310 0.00005 -0.00051 0.00078 0.00029 1.90339 A43 1.95332 -0.00005 0.00066 0.00052 0.00093 1.95426 A44 1.92075 0.00005 -0.00070 0.00037 -0.00027 1.92048 A45 1.91395 -0.00007 0.00130 -0.00134 0.00005 1.91400 A46 1.90965 0.00000 -0.00092 -0.00033 -0.00118 1.90847 A47 1.91193 0.00012 0.00029 0.00185 0.00220 1.91413 A48 1.85146 -0.00006 -0.00069 -0.00115 -0.00188 1.84958 A49 1.91397 -0.00007 0.00145 -0.00165 -0.00006 1.91392 A50 1.92069 0.00005 -0.00086 0.00051 -0.00024 1.92045 A51 1.95293 -0.00005 0.00080 0.00086 0.00121 1.95414 A52 1.85231 -0.00007 -0.00051 -0.00159 -0.00216 1.85015 A53 1.91191 0.00011 0.00051 0.00159 0.00221 1.91412 A54 1.90931 0.00003 -0.00144 0.00017 -0.00112 1.90819 A55 1.90285 0.00007 -0.00068 0.00101 0.00036 1.90321 A56 1.97046 -0.00002 0.00243 0.00196 0.00410 1.97455 A57 1.91316 -0.00007 -0.00007 -0.00210 -0.00203 1.91113 A58 1.90303 -0.00004 -0.00051 -0.00094 -0.00135 1.90168 A59 1.85580 -0.00001 -0.00026 -0.00043 -0.00074 1.85506 A60 1.91495 0.00008 -0.00106 0.00038 -0.00062 1.91433 A61 1.95305 -0.00001 0.00118 0.00070 0.00187 1.95491 A62 1.90907 0.00000 -0.00012 0.00014 -0.00003 1.90904 A63 1.91616 -0.00008 0.00014 -0.00168 -0.00148 1.91467 A64 1.90982 -0.00003 -0.00007 -0.00036 -0.00044 1.90938 A65 1.91525 0.00015 -0.00117 0.00184 0.00068 1.91593 A66 1.85806 -0.00003 -0.00002 -0.00071 -0.00072 1.85733 D1 0.00078 0.00000 0.00023 -0.00026 -0.00004 0.00074 D2 1.98938 0.00006 -0.00215 0.00139 -0.00069 1.98869 D3 -1.97232 -0.00016 0.00066 -0.00189 -0.00110 -1.97342 D4 1.97369 0.00015 0.00014 0.00170 0.00173 1.97542 D5 -2.32089 0.00021 -0.00224 0.00335 0.00108 -2.31980 D6 0.00060 0.00000 0.00056 0.00008 0.00067 0.00127 D7 -1.98752 -0.00006 0.00285 -0.00176 0.00103 -1.98649 D8 0.00109 0.00000 0.00047 -0.00010 0.00038 0.00146 D9 2.32257 -0.00021 0.00328 -0.00338 -0.00003 2.32254 D10 -0.00089 0.00000 -0.00026 0.00030 0.00004 -0.00084 D11 2.96810 0.00008 0.00456 0.00553 0.00998 2.97807 D12 -2.12041 -0.00014 0.00020 -0.00165 -0.00141 -2.12182 D13 0.84857 -0.00007 0.00503 0.00358 0.00853 0.85710 D14 1.94901 0.00002 -0.00025 0.00040 0.00020 1.94921 D15 -1.36519 0.00010 0.00458 0.00563 0.01013 -1.35506 D16 -1.93780 -0.00007 -0.00901 -0.01965 -0.02862 -1.96641 D17 0.18956 -0.00007 -0.01023 -0.01945 -0.02967 0.15989 D18 2.21988 -0.00015 -0.01071 -0.02141 -0.03207 2.18781 D19 -0.22314 -0.00004 -0.00930 -0.01822 -0.02753 -0.25067 D20 1.90422 -0.00004 -0.01051 -0.01803 -0.02859 1.87563 D21 -2.34864 -0.00012 -0.01099 -0.01999 -0.03099 -2.37963 D22 2.01808 0.00000 -0.01107 -0.01766 -0.02874 1.98934 D23 -2.13775 0.00000 -0.01229 -0.01747 -0.02980 -2.16755 D24 -0.10742 -0.00008 -0.01277 -0.01943 -0.03220 -0.13962 D25 -0.00089 0.00000 -0.00026 0.00030 0.00004 -0.00084 D26 -2.96324 -0.00013 -0.00618 -0.00752 -0.01350 -2.97674 D27 -1.95043 -0.00001 -0.00084 -0.00026 -0.00116 -1.95159 D28 1.37041 -0.00014 -0.00676 -0.00808 -0.01471 1.35570 D29 2.11797 0.00017 -0.00139 0.00214 0.00070 2.11867 D30 -0.84438 0.00004 -0.00731 -0.00568 -0.01285 -0.85723 D31 -2.23529 0.00015 0.01411 0.02496 0.03901 -2.19628 D32 -0.20396 0.00004 0.01385 0.02236 0.03621 -0.16775 D33 1.92266 0.00008 0.01196 0.02352 0.03543 1.95809 D34 2.33322 0.00013 0.01480 0.02389 0.03867 2.37190 D35 -1.91863 0.00003 0.01454 0.02129 0.03588 -1.88275 D36 0.20798 0.00007 0.01264 0.02244 0.03510 0.24308 D37 0.09114 0.00009 0.01643 0.02345 0.03988 0.13102 D38 2.12248 -0.00001 0.01617 0.02085 0.03709 2.15956 D39 -2.03410 0.00003 0.01428 0.02201 0.03631 -1.99779 D40 0.00091 0.00000 0.00027 -0.00031 -0.00004 0.00087 D41 -2.91253 -0.00004 -0.00461 -0.00620 -0.01093 -2.92346 D42 2.90632 0.00007 0.00622 0.00866 0.01503 2.92136 D43 -0.00712 0.00003 0.00134 0.00277 0.00414 -0.00298 D44 2.53609 0.00008 0.00216 -0.01144 -0.00930 2.52678 D45 -1.69506 -0.00012 0.00144 -0.01360 -0.01218 -1.70724 D46 0.41905 -0.00009 0.00061 -0.01281 -0.01228 0.40678 D47 -0.32130 -0.00007 -0.00573 -0.02279 -0.02857 -0.34987 D48 1.73074 -0.00027 -0.00646 -0.02496 -0.03145 1.69929 D49 -2.43833 -0.00025 -0.00728 -0.02416 -0.03154 -2.46987 D50 1.70559 0.00013 -0.00091 0.01224 0.01133 1.71692 D51 -2.52554 -0.00006 -0.00167 0.01007 0.00840 -2.51714 D52 -0.40955 0.00010 -0.00045 0.01169 0.01128 -0.39827 D53 -1.71030 0.00023 0.00555 0.01976 0.02534 -1.68496 D54 0.34176 0.00004 0.00478 0.01759 0.02241 0.36417 D55 2.45775 0.00020 0.00600 0.01922 0.02529 2.48304 D56 -2.68788 -0.00008 0.00096 -0.01179 -0.01084 -2.69872 D57 1.56249 -0.00002 0.00111 -0.01042 -0.00932 1.55317 D58 -0.55646 0.00003 0.00054 -0.01053 -0.00997 -0.56643 D59 1.46855 -0.00006 0.00143 -0.01129 -0.00986 1.45869 D60 -0.56426 0.00001 0.00158 -0.00992 -0.00834 -0.57260 D61 -2.68321 0.00005 0.00101 -0.01003 -0.00899 -2.69220 D62 -0.56844 -0.00015 0.00336 -0.01294 -0.00959 -0.57803 D63 -2.60125 -0.00009 0.00351 -0.01158 -0.00807 -2.60932 D64 1.56299 -0.00004 0.00294 -0.01168 -0.00872 1.55427 D65 0.54569 -0.00004 -0.00003 0.01227 0.01220 0.55789 D66 -1.57359 0.00000 -0.00063 0.01217 0.01155 -1.56204 D67 2.67677 0.00009 -0.00063 0.01390 0.01329 2.69006 D68 -1.57510 0.00005 -0.00289 0.01395 0.01101 -1.56408 D69 2.58881 0.00010 -0.00349 0.01385 0.01036 2.59917 D70 0.55599 0.00018 -0.00349 0.01558 0.01210 0.56809 D71 2.67107 -0.00003 -0.00110 0.01248 0.01133 2.68240 D72 0.55179 0.00001 -0.00170 0.01238 0.01067 0.56247 D73 -1.48103 0.00010 -0.00170 0.01411 0.01241 -1.46861 D74 -3.00180 -0.00008 -0.00390 -0.00420 -0.00816 -3.00996 D75 -0.97602 -0.00007 -0.00495 -0.00501 -0.00999 -0.98601 D76 1.14242 -0.00004 -0.00468 -0.00351 -0.00827 1.13415 D77 -0.87022 -0.00007 -0.00373 -0.00453 -0.00827 -0.87849 D78 1.15556 -0.00007 -0.00478 -0.00534 -0.01010 1.14546 D79 -3.00918 -0.00003 -0.00451 -0.00384 -0.00838 -3.01756 D80 1.16286 -0.00006 -0.00440 -0.00472 -0.00914 1.15372 D81 -3.09455 -0.00005 -0.00545 -0.00553 -0.01096 -3.10551 D82 -0.97611 -0.00002 -0.00518 -0.00403 -0.00924 -0.98535 D83 -0.67648 0.00002 0.00896 0.01858 0.02752 -0.64896 D84 -2.81019 0.00000 0.01005 0.01800 0.02807 -2.78213 D85 1.45018 -0.00001 0.01124 0.01852 0.02975 1.47993 D86 -2.81663 0.00000 0.00871 0.01806 0.02677 -2.78987 D87 1.33284 -0.00003 0.00980 0.01748 0.02731 1.36015 D88 -0.68997 -0.00003 0.01100 0.01800 0.02899 -0.66098 D89 1.44177 0.00001 0.00926 0.01917 0.02840 1.47016 D90 -0.69195 -0.00001 0.01036 0.01858 0.02894 -0.66301 D91 -2.71475 -0.00002 0.01155 0.01911 0.03062 -2.68414 D92 -1.42758 -0.00002 -0.01225 -0.02327 -0.03546 -1.46304 D93 0.69025 -0.00004 -0.01177 -0.02247 -0.03420 0.65605 D94 2.83074 -0.00001 -0.01151 -0.02215 -0.03365 2.79709 D95 2.72918 0.00002 -0.01495 -0.02285 -0.03774 2.69145 D96 -1.43617 0.00000 -0.01447 -0.02204 -0.03648 -1.47265 D97 0.70432 0.00003 -0.01421 -0.02173 -0.03592 0.66840 D98 0.70555 0.00002 -0.01381 -0.02194 -0.03575 0.66981 D99 2.82339 0.00000 -0.01333 -0.02113 -0.03449 2.78890 D100 -1.31931 0.00003 -0.01307 -0.02082 -0.03393 -1.35324 D101 -1.14220 0.00004 0.00538 0.00411 0.00960 -1.13260 D102 0.97665 0.00001 0.00595 0.00450 0.01049 0.98714 D103 3.00939 0.00004 0.00521 0.00449 0.00975 3.01913 D104 0.97554 0.00008 0.00576 0.00602 0.01182 0.98736 D105 3.09438 0.00005 0.00633 0.00641 0.01271 3.10710 D106 -1.15607 0.00009 0.00560 0.00640 0.01197 -1.14409 D107 3.00150 0.00009 0.00455 0.00518 0.00982 3.01132 D108 -1.16284 0.00006 0.00512 0.00557 0.01071 -1.15212 D109 0.86990 0.00010 0.00439 0.00556 0.00997 0.87987 Item Value Threshold Converged? Maximum Force 0.001038 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.137186 0.001800 NO RMS Displacement 0.028054 0.001200 NO Predicted change in Energy=-6.491466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786293 -0.643969 -1.024449 2 6 0 -0.796668 -0.636992 -1.023773 3 6 0 -0.670537 0.810593 -0.522021 4 6 0 0.673187 0.804341 -0.521514 5 1 0 -1.205221 -0.720768 -2.044976 6 6 0 1.822696 1.585429 -0.037147 7 1 0 2.211392 2.257647 -0.828739 8 1 0 1.522596 2.245569 0.801934 9 6 0 -1.812471 1.601620 -0.035737 10 1 0 -1.503604 2.267140 0.795640 11 1 0 -2.202861 2.269141 -0.830662 12 6 0 2.926395 0.601002 0.415061 13 1 0 3.571366 1.085427 1.169951 14 1 0 3.578891 0.360107 -0.445500 15 6 0 2.337394 -0.699794 0.990041 16 1 0 3.146711 -1.315059 1.423607 17 1 0 1.656152 -0.447259 1.827314 18 6 0 1.564284 -1.529176 -0.055583 19 1 0 0.870951 -2.224695 0.465452 20 1 0 2.269406 -2.167978 -0.619408 21 1 0 1.192678 -0.729860 -2.046342 22 6 0 -1.579931 -1.514876 -0.052248 23 1 0 -2.297194 -2.142416 -0.613261 24 1 0 -0.892321 -2.220711 0.462428 25 6 0 -2.334987 -0.678380 1.000867 26 1 0 -1.642611 -0.431165 1.830824 27 6 0 -2.918906 0.626971 0.431090 28 1 0 -3.583777 0.390905 -0.421213 29 1 0 -3.144742 -1.286349 1.443455 30 1 0 -3.550491 1.117890 1.193180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582976 0.000000 3 C 2.119088 1.537259 0.000000 4 C 1.537315 2.119004 1.343738 0.000000 5 H 2.239085 1.103082 2.224937 2.859250 0.000000 6 C 2.649360 3.574024 2.655500 1.471761 4.303279 7 H 3.238608 4.179162 3.239375 2.138354 4.692913 8 H 3.496747 4.125694 2.936298 2.133108 4.934069 9 C 3.574044 2.649425 1.471805 2.655208 3.130380 10 H 4.126852 3.499143 2.133486 2.934808 4.133489 11 H 4.178374 3.234236 2.137906 3.242355 3.377781 12 C 2.863945 4.179003 3.722898 2.448564 4.986894 13 H 3.944976 5.182555 4.575155 3.367418 6.034392 14 H 3.023567 4.524834 4.273925 2.940449 5.158910 15 C 2.543069 3.725820 3.689884 2.704959 4.664964 16 H 3.466253 4.690381 4.782807 3.793899 5.596745 17 H 2.987960 3.765770 3.537661 2.837202 4.822540 18 C 1.525635 2.703234 3.269022 2.540953 3.504478 19 H 2.173860 2.742179 3.544611 3.191907 3.588111 20 H 2.164784 3.450832 4.186243 3.375230 4.024885 21 H 1.103083 2.238698 2.857991 2.224577 2.397917 22 C 2.702345 1.525793 2.540766 3.267341 2.177608 23 H 3.452870 2.164809 3.372625 4.185087 2.294187 24 H 2.741289 2.173962 3.194861 3.545405 2.938505 25 C 3.720951 2.543090 2.703077 3.683098 3.248896 26 H 3.754656 2.984411 2.832450 3.524612 3.911138 27 C 4.178802 2.866727 2.448939 3.720490 3.299094 28 H 4.531266 3.031110 2.945042 4.278169 3.087062 29 H 4.685748 3.467324 3.792355 4.775842 4.031225 30 H 5.179741 3.946902 3.366078 4.569239 4.400751 6 7 8 9 10 6 C 0.000000 7 H 1.108864 0.000000 8 H 1.109008 1.770219 0.000000 9 C 3.635203 4.153396 3.498433 0.000000 10 H 3.496074 4.054614 3.026284 1.108830 0.000000 11 H 4.159596 4.414268 4.067550 1.109007 1.770261 12 C 1.546526 2.191516 2.196571 4.864289 4.748237 13 H 2.182874 2.686707 2.383029 5.541285 5.224163 14 H 2.179998 2.370144 3.056044 5.547616 5.568569 15 C 2.557787 3.474233 3.061771 4.854905 4.857340 16 H 3.507086 4.325750 3.962613 5.935502 5.903552 17 H 2.763290 3.831374 2.884539 4.438491 4.291429 18 C 3.125361 3.918743 3.871146 4.604861 4.954647 19 H 3.959226 4.854184 4.530025 4.700280 5.091574 20 H 3.824480 4.430953 4.696524 5.586794 5.992348 21 H 3.129593 3.383125 4.132154 4.302238 4.932424 22 C 4.603258 5.404535 4.949368 3.125203 3.876645 23 H 5.585895 6.303517 5.987318 3.819200 4.696697 24 H 4.701872 5.599628 5.088689 3.962961 4.541531 25 C 4.846506 5.712904 4.844585 2.558509 3.067475 26 H 4.423157 5.399659 4.271072 2.764980 2.893402 27 C 4.860110 5.528673 4.741764 1.546630 2.196845 28 H 5.550166 6.102031 5.568744 2.179896 3.054195 29 H 5.925768 6.812558 5.888128 3.507609 3.967402 30 H 5.532036 6.211802 5.211617 2.182875 2.380873 11 12 13 14 15 11 H 0.000000 12 C 5.535683 0.000000 13 H 6.224575 1.104769 0.000000 14 H 6.100936 1.106502 1.770826 0.000000 15 C 5.722189 1.539348 2.177629 2.173818 0.000000 16 H 6.822473 2.176463 2.450920 2.546865 1.105226 17 H 5.416239 2.169522 2.539547 3.084551 1.108554 18 C 5.405492 2.571869 3.516598 2.789278 1.542369 19 H 5.596678 3.494560 4.329604 3.852788 2.179672 20 H 6.303478 3.028037 3.934660 2.852405 2.179567 21 H 4.690583 3.291728 4.392945 3.073230 3.245135 22 C 3.913151 5.000229 5.898407 5.503059 4.134750 23 H 4.417917 5.989129 6.931004 6.388986 5.111862 24 H 4.852667 4.748358 5.599611 5.241822 3.608687 25 C 3.472728 5.446295 6.166410 6.176114 4.672442 26 H 3.832628 4.893421 5.470134 5.750813 4.076704 27 C 2.191224 5.845381 6.548262 6.562088 5.449901 28 H 2.366927 6.567026 7.362760 7.162776 6.183973 29 H 4.324380 6.440372 7.127850 7.175390 5.532038 30 H 2.690245 6.543905 7.121969 7.354427 6.165422 16 17 18 19 20 16 H 0.000000 17 H 1.771391 0.000000 18 C 2.176677 2.173542 0.000000 19 H 2.631459 2.372865 1.111726 0.000000 20 H 2.381395 3.053425 1.105968 1.770823 0.000000 21 H 4.025077 3.911507 2.177182 2.940604 2.294269 22 C 4.955726 3.891631 3.144249 2.603590 3.945328 23 H 5.871068 4.945595 3.949440 3.347766 4.566676 24 H 4.249453 3.391572 2.604124 1.763280 3.342105 25 C 5.534715 4.082354 4.128468 3.599417 5.103393 26 H 4.887198 3.298804 3.879218 3.376239 4.931940 27 C 6.445795 4.902506 4.998481 4.743016 5.986140 28 H 7.184229 5.763267 5.506625 5.241388 6.391159 29 H 6.291550 4.888763 4.947828 4.238252 5.860518 30 H 7.129155 5.473659 5.892986 5.590315 6.924854 21 22 23 24 25 21 H 0.000000 22 C 3.504286 0.000000 23 H 4.028429 1.105897 0.000000 24 H 3.586612 1.111712 1.771131 0.000000 25 C 4.661818 1.542363 2.179504 2.179446 0.000000 26 H 4.812535 2.173549 3.054571 2.374430 1.108750 27 C 4.988365 2.571765 3.024351 3.495329 1.539334 28 H 5.168334 2.789899 2.847788 3.852960 2.173743 29 H 5.594781 2.176691 2.383541 2.628469 1.105086 30 H 6.033766 3.516483 3.932375 4.329680 2.177389 26 27 28 29 30 26 H 0.000000 27 C 2.169754 0.000000 28 H 3.084736 1.106436 0.000000 29 H 1.771381 2.176392 2.546158 0.000000 30 H 2.538930 1.104844 1.770841 2.451048 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791448 -0.619249 -1.048136 2 6 0 -0.791526 -0.619841 -1.050237 3 6 0 -0.673238 0.816425 -0.515153 4 6 0 0.670498 0.816572 -0.512296 5 1 0 -1.197889 -0.682091 -2.073850 6 6 0 1.815387 1.591806 -0.007994 7 1 0 2.202225 2.283872 -0.783223 8 1 0 1.510651 2.231063 0.845461 9 6 0 -1.819812 1.590619 -0.012956 10 1 0 -1.515602 2.238336 0.834051 11 1 0 -2.212022 2.274350 -0.793071 12 6 0 2.923020 0.602529 0.423543 13 1 0 3.564335 1.072561 1.190550 14 1 0 3.578169 0.384576 -0.441109 15 6 0 2.339282 -0.713923 0.967416 16 1 0 3.150792 -1.335115 1.388243 17 1 0 1.655372 -0.483935 1.809001 18 6 0 1.571997 -1.522752 -0.098405 19 1 0 0.881111 -2.233353 0.405239 20 1 0 2.281168 -2.145066 -0.675436 21 1 0 1.200024 -0.679710 -2.070976 22 6 0 -1.572251 -1.523531 -0.100575 23 1 0 -2.285506 -2.141436 -0.677176 24 1 0 -0.882152 -2.237712 0.399036 25 6 0 -2.333159 -0.715052 0.970062 26 1 0 -1.643431 -0.483662 1.806758 27 6 0 -2.922358 0.600240 0.429320 28 1 0 -3.584596 0.380640 -0.429410 29 1 0 -3.140751 -1.336881 1.397074 30 1 0 -3.557626 1.070509 1.201305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7061761 0.7293941 0.6187434 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 420.9063592412 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\jd2615\Desktop\TS\Tasks\E1\E1_min+pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001882 0.000142 -0.000103 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109255305020E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158585 0.000408642 0.000066790 2 6 0.000168913 0.000267935 0.000139969 3 6 0.000103051 -0.000304119 0.000107964 4 6 -0.000112918 -0.000263015 -0.000135342 5 1 -0.000035152 -0.000152297 0.000174813 6 6 0.000221991 0.000515473 0.000114038 7 1 -0.000135243 -0.000084060 0.000181757 8 1 -0.000029773 -0.000410706 -0.000158570 9 6 -0.000247579 0.000507039 -0.000045140 10 1 0.000050643 -0.000420825 -0.000115807 11 1 0.000151893 -0.000064329 0.000231359 12 6 0.000197786 0.000110473 -0.000046883 13 1 -0.000123335 -0.000047227 -0.000182100 14 1 -0.000102469 -0.000061188 0.000065052 15 6 -0.000198956 0.000133603 0.000368903 16 1 -0.000085355 0.000063353 -0.000129149 17 1 0.000170729 -0.000017960 -0.000227816 18 6 0.000035519 -0.000599350 -0.000130799 19 1 0.000245806 0.000325668 -0.000133439 20 1 -0.000222055 0.000147310 0.000098514 21 1 0.000056421 -0.000155054 0.000130547 22 6 -0.000070687 -0.000495866 -0.000129035 23 1 0.000213377 0.000116072 0.000097812 24 1 -0.000249050 0.000311769 -0.000151482 25 6 0.000313374 0.000173681 0.000389994 26 1 -0.000224865 -0.000019308 -0.000288980 27 6 -0.000187777 0.000122777 -0.000012581 28 1 0.000090816 -0.000080880 0.000047826 29 1 0.000035784 0.000024863 -0.000116896 30 1 0.000127695 -0.000052476 -0.000211314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599350 RMS 0.000209608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422116 RMS 0.000095228 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 4 5 DE= -8.78D-05 DEPred=-6.49D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 2.0201D+00 6.6808D-01 Trust test= 1.35D+00 RLast= 2.23D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00095 0.00293 0.00478 0.00492 0.00681 Eigenvalues --- 0.01074 0.01410 0.02061 0.02237 0.02442 Eigenvalues --- 0.02536 0.02786 0.03199 0.03789 0.03846 Eigenvalues --- 0.04098 0.04130 0.04635 0.04678 0.04786 Eigenvalues --- 0.04849 0.05090 0.05219 0.05396 0.05558 Eigenvalues --- 0.05850 0.05931 0.06981 0.07056 0.07312 Eigenvalues --- 0.07436 0.08168 0.08183 0.08186 0.08337 Eigenvalues --- 0.08361 0.08443 0.08489 0.08655 0.08843 Eigenvalues --- 0.09021 0.09114 0.10896 0.11831 0.12186 Eigenvalues --- 0.12190 0.12575 0.17864 0.18439 0.18987 Eigenvalues --- 0.20456 0.21760 0.23843 0.24624 0.24844 Eigenvalues --- 0.26490 0.26542 0.27070 0.27546 0.27756 Eigenvalues --- 0.27847 0.29345 0.31293 0.32083 0.32894 Eigenvalues --- 0.33769 0.33797 0.33817 0.33844 0.33851 Eigenvalues --- 0.33867 0.33869 0.33883 0.33953 0.33998 Eigenvalues --- 0.34036 0.34055 0.34082 0.34144 0.34209 Eigenvalues --- 0.34783 0.35044 0.42727 0.53369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.72243466D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73496 -0.70092 -0.12962 0.09558 Iteration 1 RMS(Cart)= 0.03374913 RMS(Int)= 0.00044904 Iteration 2 RMS(Cart)= 0.00063065 RMS(Int)= 0.00006098 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00006098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99139 -0.00008 0.00070 -0.00040 0.00029 2.99168 R2 2.90510 -0.00020 0.00036 -0.00040 -0.00002 2.90508 R3 2.88303 -0.00008 -0.00098 0.00121 0.00020 2.88323 R4 2.08452 -0.00009 -0.00096 0.00035 -0.00062 2.08391 R5 2.90500 -0.00017 0.00043 -0.00033 0.00012 2.90512 R6 2.08452 -0.00014 -0.00139 0.00029 -0.00110 2.08343 R7 2.88333 -0.00011 -0.00092 0.00113 0.00017 2.88350 R8 2.53930 -0.00016 -0.00145 0.00034 -0.00110 2.53820 R9 2.78131 0.00000 0.00051 0.00011 0.00063 2.78194 R10 2.78123 0.00003 0.00039 0.00044 0.00083 2.78205 R11 2.09545 -0.00023 -0.00083 -0.00007 -0.00090 2.09455 R12 2.09572 -0.00036 -0.00244 0.00006 -0.00238 2.09334 R13 2.92251 -0.00016 -0.00057 -0.00031 -0.00087 2.92164 R14 2.09538 -0.00033 -0.00265 0.00026 -0.00239 2.09299 R15 2.09572 -0.00026 -0.00065 -0.00024 -0.00089 2.09483 R16 2.92271 -0.00017 -0.00072 -0.00025 -0.00096 2.92175 R17 2.08771 -0.00022 -0.00075 -0.00022 -0.00098 2.08673 R18 2.09099 -0.00010 -0.00098 0.00021 -0.00077 2.09022 R19 2.90895 -0.00005 0.00085 -0.00109 -0.00020 2.90874 R20 2.08857 -0.00015 -0.00075 0.00002 -0.00073 2.08784 R21 2.09486 -0.00028 -0.00096 -0.00052 -0.00148 2.09338 R22 2.91466 0.00002 0.00044 0.00028 0.00070 2.91535 R23 2.10086 -0.00042 -0.00018 -0.00072 -0.00090 2.09996 R24 2.08998 -0.00028 -0.00245 0.00020 -0.00225 2.08773 R25 2.08984 -0.00025 -0.00270 0.00036 -0.00234 2.08751 R26 2.10083 -0.00042 0.00018 -0.00089 -0.00072 2.10012 R27 2.91464 -0.00001 0.00078 -0.00019 0.00056 2.91520 R28 2.09523 -0.00036 -0.00087 -0.00089 -0.00177 2.09347 R29 2.90892 -0.00007 0.00107 -0.00150 -0.00039 2.90853 R30 2.08831 -0.00009 -0.00042 0.00009 -0.00033 2.08798 R31 2.09086 -0.00007 -0.00095 0.00029 -0.00066 2.09020 R32 2.08785 -0.00024 -0.00074 -0.00032 -0.00106 2.08680 A1 1.49285 -0.00001 -0.00031 0.00014 -0.00016 1.49269 A2 2.10857 0.00003 0.00097 0.00006 0.00110 2.10967 A3 1.94888 0.00004 0.00032 0.00002 0.00034 1.94922 A4 1.95669 0.00001 0.00117 0.00008 0.00115 1.95784 A5 1.98617 0.00008 0.00019 0.00043 0.00068 1.98685 A6 1.93400 -0.00011 -0.00183 -0.00050 -0.00233 1.93167 A7 1.49296 -0.00003 -0.00041 0.00009 -0.00031 1.49265 A8 1.94942 0.00002 0.00103 -0.00035 0.00068 1.95010 A9 2.10724 0.00007 0.00058 0.00075 0.00139 2.10863 A10 1.98676 0.00008 0.00043 0.00035 0.00084 1.98760 A11 1.95637 0.00001 0.00085 0.00006 0.00079 1.95716 A12 1.93440 -0.00012 -0.00195 -0.00065 -0.00259 1.93181 A13 1.64867 0.00001 0.00039 -0.00011 0.00027 1.64893 A14 2.15350 0.00006 -0.00341 -0.00002 -0.00360 2.14990 A15 2.46266 -0.00007 0.00491 0.00031 0.00533 2.46798 A16 1.64871 0.00002 0.00033 -0.00012 0.00021 1.64892 A17 2.15339 0.00007 -0.00291 0.00003 -0.00299 2.15040 A18 2.46337 -0.00009 0.00385 0.00012 0.00407 2.46744 A19 1.93968 -0.00002 -0.00090 0.00023 -0.00063 1.93905 A20 1.93217 -0.00006 -0.00104 -0.00043 -0.00140 1.93078 A21 1.89211 0.00000 0.00086 -0.00107 -0.00038 1.89173 A22 1.84847 0.00005 -0.00043 0.00125 0.00079 1.84927 A23 1.92246 0.00001 0.00000 0.00057 0.00062 1.92308 A24 1.92921 0.00002 0.00148 -0.00051 0.00103 1.93024 A25 1.93284 -0.00008 -0.00123 -0.00057 -0.00172 1.93112 A26 1.93884 -0.00001 -0.00053 0.00026 -0.00022 1.93862 A27 1.89240 0.00001 0.00080 -0.00119 -0.00061 1.89179 A28 1.84858 0.00005 -0.00048 0.00123 0.00071 1.84929 A29 1.92964 0.00003 0.00158 -0.00055 0.00111 1.93075 A30 1.92179 0.00000 -0.00017 0.00088 0.00077 1.92256 A31 1.91487 0.00000 -0.00114 0.00050 -0.00057 1.91430 A32 1.90923 0.00005 0.00009 0.00099 0.00106 1.91029 A33 1.95416 -0.00008 0.00082 -0.00181 -0.00105 1.95311 A34 1.85732 0.00000 -0.00038 0.00085 0.00047 1.85779 A35 1.91632 0.00003 0.00088 -0.00043 0.00045 1.91677 A36 1.90939 0.00001 -0.00034 0.00004 -0.00026 1.90913 A37 1.91427 -0.00003 -0.00007 -0.00044 -0.00049 1.91378 A38 1.90154 -0.00004 -0.00083 -0.00043 -0.00120 1.90034 A39 1.97466 0.00008 0.00206 -0.00023 0.00171 1.97637 A40 1.85514 0.00004 -0.00042 0.00093 0.00049 1.85563 A41 1.91096 -0.00005 -0.00141 0.00013 -0.00120 1.90976 A42 1.90339 0.00000 0.00052 0.00012 0.00063 1.90402 A43 1.95426 -0.00007 0.00042 -0.00050 -0.00035 1.95391 A44 1.92048 0.00003 0.00002 -0.00003 0.00004 1.92053 A45 1.91400 0.00000 -0.00057 0.00084 0.00037 1.91436 A46 1.90847 -0.00001 -0.00052 -0.00108 -0.00151 1.90696 A47 1.91413 0.00006 0.00168 0.00029 0.00206 1.91619 A48 1.84958 0.00001 -0.00112 0.00054 -0.00062 1.84897 A49 1.91392 0.00001 -0.00071 0.00107 0.00049 1.91441 A50 1.92045 0.00002 0.00009 -0.00010 0.00007 1.92052 A51 1.95414 -0.00007 0.00057 -0.00039 -0.00017 1.95396 A52 1.85015 0.00000 -0.00141 0.00035 -0.00112 1.84903 A53 1.91412 0.00006 0.00164 0.00027 0.00202 1.91614 A54 1.90819 0.00000 -0.00030 -0.00116 -0.00134 1.90685 A55 1.90321 0.00001 0.00074 0.00007 0.00080 1.90401 A56 1.97455 0.00009 0.00248 -0.00031 0.00199 1.97654 A57 1.91113 -0.00006 -0.00185 0.00021 -0.00152 1.90961 A58 1.90168 -0.00005 -0.00084 -0.00062 -0.00139 1.90028 A59 1.85506 0.00005 -0.00038 0.00111 0.00071 1.85577 A60 1.91433 -0.00003 -0.00032 -0.00036 -0.00064 1.91369 A61 1.95491 -0.00008 0.00097 -0.00205 -0.00118 1.95374 A62 1.90904 0.00005 -0.00010 0.00132 0.00119 1.91023 A63 1.91467 -0.00001 -0.00133 0.00062 -0.00063 1.91404 A64 1.90938 0.00001 -0.00039 -0.00003 -0.00037 1.90901 A65 1.91593 0.00003 0.00115 -0.00060 0.00056 1.91649 A66 1.85733 0.00000 -0.00038 0.00090 0.00051 1.85784 D1 0.00074 0.00001 -0.00027 0.00001 -0.00026 0.00048 D2 1.98869 0.00009 0.00012 0.00040 0.00058 1.98927 D3 -1.97342 0.00000 -0.00112 -0.00024 -0.00124 -1.97465 D4 1.97542 0.00001 0.00108 0.00020 0.00117 1.97660 D5 -2.31980 0.00009 0.00147 0.00058 0.00201 -2.31779 D6 0.00127 0.00000 0.00023 -0.00005 0.00020 0.00147 D7 -1.98649 -0.00008 -0.00039 -0.00051 -0.00096 -1.98745 D8 0.00146 0.00000 0.00000 -0.00013 -0.00012 0.00134 D9 2.32254 -0.00009 -0.00123 -0.00077 -0.00194 2.32060 D10 -0.00084 -0.00001 0.00031 -0.00002 0.00030 -0.00054 D11 2.97807 -0.00001 0.00669 0.00009 0.00679 2.98486 D12 -2.12182 -0.00003 -0.00080 -0.00016 -0.00101 -2.12282 D13 0.85710 -0.00003 0.00557 -0.00005 0.00548 0.86258 D14 1.94921 0.00004 0.00056 0.00011 0.00066 1.94987 D15 -1.35506 0.00004 0.00693 0.00022 0.00714 -1.34791 D16 -1.96641 -0.00001 -0.01992 -0.01269 -0.03259 -1.99901 D17 0.15989 -0.00006 -0.02028 -0.01443 -0.03472 0.12517 D18 2.18781 -0.00004 -0.02197 -0.01331 -0.03523 2.15258 D19 -0.25067 0.00000 -0.01905 -0.01243 -0.03150 -0.28216 D20 1.87563 -0.00005 -0.01941 -0.01417 -0.03362 1.84201 D21 -2.37963 -0.00003 -0.02110 -0.01304 -0.03414 -2.41376 D22 1.98934 0.00003 -0.01935 -0.01220 -0.03157 1.95777 D23 -2.16755 -0.00003 -0.01971 -0.01394 -0.03370 -2.20124 D24 -0.13962 0.00000 -0.02140 -0.01282 -0.03421 -0.17383 D25 -0.00084 -0.00001 0.00031 -0.00002 0.00030 -0.00054 D26 -2.97674 -0.00002 -0.00880 -0.00084 -0.00962 -2.98636 D27 -1.95159 -0.00003 -0.00069 0.00029 -0.00038 -1.95197 D28 1.35570 -0.00004 -0.00980 -0.00053 -0.01030 1.34540 D29 2.11867 0.00006 0.00090 0.00085 0.00181 2.12048 D30 -0.85723 0.00005 -0.00821 0.00002 -0.00811 -0.86534 D31 -2.19628 0.00004 0.02615 0.01577 0.04187 -2.15442 D32 -0.16775 0.00005 0.02407 0.01676 0.04084 -0.12691 D33 1.95809 0.00001 0.02414 0.01495 0.03907 1.99716 D34 2.37190 0.00003 0.02582 0.01524 0.04104 2.41294 D35 -1.88275 0.00004 0.02374 0.01623 0.04002 -1.84274 D36 0.24308 0.00000 0.02381 0.01442 0.03825 0.28133 D37 0.13102 0.00001 0.02615 0.01526 0.04140 0.17243 D38 2.15956 0.00002 0.02407 0.01624 0.04037 2.19994 D39 -1.99779 -0.00002 0.02415 0.01443 0.03861 -1.95918 D40 0.00087 0.00001 -0.00032 0.00002 -0.00031 0.00056 D41 -2.92346 -0.00003 -0.00747 -0.00010 -0.00754 -2.93100 D42 2.92136 0.00006 0.01009 0.00104 0.01110 2.93246 D43 -0.00298 0.00002 0.00294 0.00092 0.00388 0.00090 D44 2.52678 -0.00009 -0.00787 -0.01887 -0.02678 2.50000 D45 -1.70724 -0.00009 -0.00960 -0.01754 -0.02712 -1.73436 D46 0.40678 -0.00009 -0.00961 -0.01706 -0.02669 0.38008 D47 -0.34987 -0.00014 -0.02104 -0.02010 -0.04116 -0.39102 D48 1.69929 -0.00014 -0.02276 -0.01877 -0.04149 1.65780 D49 -2.46987 -0.00014 -0.02278 -0.01830 -0.04107 -2.51094 D50 1.71692 0.00007 0.00887 0.01486 0.02371 1.74062 D51 -2.51714 0.00008 0.00710 0.01628 0.02342 -2.49372 D52 -0.39827 0.00007 0.00886 0.01470 0.02357 -0.37469 D53 -1.68496 0.00010 0.01798 0.01499 0.03293 -1.65203 D54 0.36417 0.00011 0.01622 0.01641 0.03264 0.39681 D55 2.48304 0.00010 0.01798 0.01483 0.03280 2.51584 D56 -2.69872 -0.00002 -0.00895 -0.01480 -0.02378 -2.72250 D57 1.55317 -0.00005 -0.00790 -0.01668 -0.02462 1.52855 D58 -0.56643 -0.00005 -0.00808 -0.01622 -0.02432 -0.59074 D59 1.45869 0.00000 -0.00839 -0.01476 -0.02314 1.43555 D60 -0.57260 -0.00003 -0.00734 -0.01664 -0.02399 -0.59659 D61 -2.69220 -0.00002 -0.00752 -0.01618 -0.02368 -2.71588 D62 -0.57803 -0.00008 -0.00876 -0.01633 -0.02511 -0.60314 D63 -2.60932 -0.00011 -0.00771 -0.01821 -0.02596 -2.63528 D64 1.55427 -0.00011 -0.00789 -0.01775 -0.02565 1.52862 D65 0.55789 0.00004 0.00958 0.01884 0.02844 0.58633 D66 -1.56204 0.00005 0.00949 0.01932 0.02886 -1.53318 D67 2.69006 0.00002 0.01077 0.01712 0.02792 2.71798 D68 -1.56408 0.00011 0.00959 0.02066 0.03026 -1.53382 D69 2.59917 0.00012 0.00950 0.02114 0.03068 2.62985 D70 0.56809 0.00009 0.01078 0.01894 0.02974 0.59783 D71 2.68240 0.00003 0.00934 0.01895 0.02826 2.71066 D72 0.56247 0.00004 0.00925 0.01943 0.02868 0.59114 D73 -1.46861 0.00001 0.01052 0.01723 0.02773 -1.44088 D74 -3.00996 0.00000 -0.00520 0.00496 -0.00030 -3.01027 D75 -0.98601 0.00001 -0.00621 0.00558 -0.00067 -0.98668 D76 1.13415 0.00004 -0.00476 0.00528 0.00041 1.13456 D77 -0.87849 -0.00004 -0.00548 0.00407 -0.00143 -0.87992 D78 1.14546 -0.00003 -0.00649 0.00469 -0.00179 1.14367 D79 -3.01756 0.00000 -0.00504 0.00439 -0.00071 -3.01828 D80 1.15372 -0.00001 -0.00563 0.00487 -0.00076 1.15296 D81 -3.10551 -0.00001 -0.00663 0.00550 -0.00113 -3.10664 D82 -0.98535 0.00002 -0.00519 0.00519 -0.00004 -0.98540 D83 -0.64896 -0.00002 0.01883 0.01034 0.02915 -0.61981 D84 -2.78213 0.00001 0.01889 0.01147 0.03037 -2.75175 D85 1.47993 -0.00003 0.01958 0.01126 0.03082 1.51075 D86 -2.78987 0.00000 0.01851 0.01097 0.02947 -2.76039 D87 1.36015 0.00003 0.01857 0.01211 0.03070 1.39084 D88 -0.66098 -0.00001 0.01926 0.01190 0.03115 -0.62984 D89 1.47016 -0.00002 0.01951 0.00972 0.02920 1.49937 D90 -0.66301 0.00001 0.01957 0.01086 0.03043 -0.63258 D91 -2.68414 -0.00003 0.02026 0.01065 0.03088 -2.65326 D92 -1.46304 0.00003 -0.02416 -0.01100 -0.03511 -1.49815 D93 0.65605 0.00002 -0.02307 -0.01195 -0.03499 0.62106 D94 2.79709 0.00000 -0.02309 -0.01248 -0.03556 2.76154 D95 2.69145 0.00003 -0.02480 -0.01229 -0.03703 2.65441 D96 -1.47265 0.00002 -0.02371 -0.01324 -0.03692 -1.50956 D97 0.66840 0.00000 -0.02374 -0.01377 -0.03748 0.63092 D98 0.66981 0.00000 -0.02386 -0.01220 -0.03606 0.63375 D99 2.78890 0.00000 -0.02277 -0.01315 -0.03594 2.75296 D100 -1.35324 -0.00003 -0.02280 -0.01368 -0.03651 -1.38975 D101 -1.13260 -0.00004 0.00560 -0.00621 -0.00048 -1.13308 D102 0.98714 -0.00002 0.00585 -0.00591 0.00000 0.98714 D103 3.01913 0.00000 0.00584 -0.00518 0.00073 3.01986 D104 0.98736 -0.00001 0.00758 -0.00677 0.00087 0.98823 D105 3.10710 0.00001 0.00783 -0.00647 0.00135 3.10845 D106 -1.14409 0.00003 0.00782 -0.00574 0.00208 -1.14202 D107 3.01132 0.00000 0.00648 -0.00599 0.00058 3.01190 D108 -1.15212 0.00002 0.00674 -0.00569 0.00106 -1.15107 D109 0.87987 0.00004 0.00672 -0.00496 0.00178 0.88165 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.150621 0.001800 NO RMS Displacement 0.033735 0.001200 NO Predicted change in Energy=-4.182528D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786141 -0.641083 -1.006792 2 6 0 -0.796969 -0.634195 -1.003793 3 6 0 -0.669701 0.812140 -0.498538 4 6 0 0.673441 0.806042 -0.500400 5 1 0 -1.207487 -0.716186 -2.023726 6 6 0 1.827787 1.585883 -0.024266 7 1 0 2.193933 2.276781 -0.809838 8 1 0 1.539831 2.225139 0.833372 9 6 0 -1.816052 1.602285 -0.020267 10 1 0 -1.519423 2.244237 0.832143 11 1 0 -2.181637 2.291329 -0.807933 12 6 0 2.947211 0.600560 0.383590 13 1 0 3.618454 1.082742 1.115919 14 1 0 3.567894 0.361895 -0.500288 15 6 0 2.378519 -0.701682 0.975212 16 1 0 3.202679 -1.318492 1.376427 17 1 0 1.729635 -0.450445 1.837179 18 6 0 1.567072 -1.529327 -0.042921 19 1 0 0.871539 -2.202369 0.503090 20 1 0 2.244701 -2.190570 -0.612226 21 1 0 1.191262 -0.725300 -2.028975 22 6 0 -1.580643 -1.514846 -0.034966 23 1 0 -2.267440 -2.170086 -0.599984 24 1 0 -0.888178 -2.193939 0.507608 25 6 0 -2.378710 -0.679402 0.987245 26 1 0 -1.722316 -0.432638 1.844865 27 6 0 -2.940353 0.626832 0.397983 28 1 0 -3.570052 0.392189 -0.480568 29 1 0 -3.205490 -1.289029 1.394204 30 1 0 -3.601576 1.115870 1.134918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583128 0.000000 3 C 2.118881 1.537324 0.000000 4 C 1.537304 2.118913 1.343158 0.000000 5 H 2.239274 1.102502 2.225128 2.859299 0.000000 6 C 2.647596 3.574572 2.657266 1.472200 4.302355 7 H 3.245704 4.178144 3.231483 2.137924 4.690526 8 H 3.488478 4.124512 2.941527 2.131529 4.935804 9 C 3.574541 2.647205 1.472139 2.657463 3.124021 10 H 4.125819 3.489695 2.131582 2.941553 4.125215 11 H 4.176876 3.242585 2.137680 3.232975 3.387074 12 C 2.853956 4.179514 3.728937 2.448202 4.979007 13 H 3.936937 5.190087 4.589986 3.370779 6.031850 14 H 3.000110 4.505301 4.261448 2.928331 5.127123 15 C 2.543164 3.742290 3.708806 2.712555 4.674749 16 H 3.460964 4.704348 4.801085 3.799101 5.601194 17 H 3.002448 3.806391 3.578618 2.856323 4.858384 18 C 1.525739 2.704297 3.270047 2.542010 3.504706 19 H 2.173626 2.741129 3.530715 3.177542 3.593868 20 H 2.164253 3.439096 4.186040 3.385416 4.010454 21 H 1.102757 2.238830 2.858171 2.224789 2.398772 22 C 2.703623 1.525882 2.541570 3.268646 2.175378 23 H 3.439143 2.164327 3.384780 4.185217 2.294420 24 H 2.740094 2.173811 3.177510 3.529110 2.948451 25 C 3.740847 2.543262 2.711634 3.706111 3.230954 26 H 3.803650 3.001957 2.854647 3.574109 3.912984 27 C 4.179446 2.854692 2.448255 3.728099 3.266680 28 H 4.507879 3.002868 2.930651 4.263672 3.031756 29 H 4.702950 3.461238 3.798369 4.798432 4.000301 30 H 5.189014 3.937338 3.369914 4.587595 4.366363 6 7 8 9 10 6 C 0.000000 7 H 1.108389 0.000000 8 H 1.107749 1.769365 0.000000 9 C 3.643879 4.142263 3.518323 0.000000 10 H 3.517198 4.060317 3.059314 1.107563 0.000000 11 H 4.145754 4.375594 4.067873 1.108536 1.769349 12 C 1.546065 2.191213 2.195969 4.884182 4.780554 13 H 2.181664 2.676477 2.388635 5.576262 5.275166 14 H 2.180072 2.377053 3.059962 5.545797 5.585641 15 C 2.556407 3.477315 3.047917 4.888115 4.888033 16 H 3.505376 4.327044 3.951872 5.972383 5.940331 17 H 2.760659 3.828841 2.863984 4.498411 4.339100 18 C 3.126157 3.932884 3.855470 4.610101 4.952977 19 H 3.942508 4.851318 4.489825 4.687477 5.059376 20 H 3.844621 4.472007 4.699477 5.588012 5.993525 21 H 3.124995 3.391775 4.125485 4.300755 4.934771 22 C 4.607823 5.405949 4.947611 3.126042 3.858281 23 H 5.586559 6.302580 5.988975 3.843255 4.700720 24 H 4.684700 5.587701 5.052682 3.943465 4.494574 25 C 4.883573 5.733897 4.880061 2.556904 3.051245 26 H 4.491249 5.452101 4.327644 2.761959 2.869222 27 C 4.881930 5.526487 4.776630 1.546122 2.196255 28 H 5.547052 6.073189 5.585431 2.180074 3.059145 29 H 5.967500 6.835683 5.931440 3.505846 3.955085 30 H 5.571589 6.222355 5.268346 2.181547 2.387518 11 12 13 14 15 11 H 0.000000 12 C 5.530236 0.000000 13 H 6.229201 1.104252 0.000000 14 H 6.072435 1.106095 1.770395 0.000000 15 C 5.738706 1.539241 2.177477 2.173225 0.000000 16 H 6.840548 2.175718 2.450849 2.545416 1.104838 17 H 5.460036 2.167954 2.537422 3.082667 1.107771 18 C 5.406984 2.573542 3.517667 2.790913 1.542737 19 H 5.588738 3.489857 4.325858 3.853900 2.178519 20 H 6.302237 3.045583 3.948196 2.877229 2.180516 21 H 4.686944 3.265231 4.364704 3.027748 3.230368 22 C 3.930094 5.015137 5.924745 5.499647 4.166132 23 H 4.467083 5.986358 6.940386 6.361760 5.120780 24 H 4.849878 4.747085 5.605034 5.234951 3.621711 25 C 3.476600 5.510729 6.252014 6.217648 4.757296 26 H 3.829924 5.000731 5.599247 5.841006 4.200658 27 C 2.190990 5.887641 6.613716 6.575285 5.512581 28 H 2.375205 6.577606 7.395961 7.138037 6.221040 29 H 4.326274 6.515183 7.229726 7.224498 5.630425 30 H 2.678171 6.611857 7.220131 7.392136 6.252243 16 17 18 19 20 16 H 0.000000 17 H 1.770778 0.000000 18 C 2.175824 2.173750 0.000000 19 H 2.641622 2.363337 1.111251 0.000000 20 H 2.373390 3.048428 1.104777 1.769079 0.000000 21 H 3.999305 3.913124 2.175340 2.948781 2.294325 22 C 4.991067 3.949154 3.147758 2.602958 3.927224 23 H 5.878232 4.987338 3.927388 3.327313 4.512205 24 H 4.272747 3.414744 2.602507 1.759744 3.327006 25 C 5.631323 4.201584 4.165670 3.621872 5.120338 26 H 5.025907 3.452006 3.947979 3.414732 4.986466 27 C 6.517552 5.004059 5.016005 4.748258 5.986908 28 H 7.228052 5.845396 5.502163 5.237083 6.363908 29 H 6.408261 5.025426 4.990032 4.272054 5.877339 30 H 7.230652 5.600743 5.924466 5.605237 6.940030 21 22 23 24 25 21 H 0.000000 22 C 3.504699 0.000000 23 H 4.011489 1.104661 0.000000 24 H 3.593775 1.111333 1.769094 0.000000 25 C 4.673798 1.542658 2.180325 2.178430 0.000000 26 H 4.856050 2.173709 3.048470 2.363519 1.107816 27 C 4.978819 2.573527 3.044915 3.490013 1.539130 28 H 5.129956 2.791610 2.876857 3.854477 2.173034 29 H 5.600658 2.175695 2.373391 2.640994 1.104910 30 H 6.030872 3.517594 3.948077 4.325608 2.177203 26 27 28 29 30 26 H 0.000000 27 C 2.167847 0.000000 28 H 3.082548 1.106088 0.000000 29 H 1.770961 2.175609 2.544438 0.000000 30 H 2.536439 1.104285 1.770453 2.451051 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791612 -0.614441 -1.034316 2 6 0 -0.791515 -0.615144 -1.034743 3 6 0 -0.672282 0.818413 -0.492469 4 6 0 0.670875 0.818738 -0.491430 5 1 0 -1.199438 -0.673027 -2.057367 6 6 0 1.820435 1.591643 0.007068 7 1 0 2.184950 2.304093 -0.759789 8 1 0 1.527566 2.207430 0.880077 9 6 0 -1.823441 1.590646 0.003193 10 1 0 -1.531735 2.212036 0.872375 11 1 0 -2.190634 2.297825 -0.767469 12 6 0 2.943696 0.601555 0.392201 13 1 0 3.611037 1.068070 1.138118 14 1 0 3.567420 0.388472 -0.496062 15 6 0 2.379991 -0.718046 0.949116 16 1 0 3.206237 -1.340976 1.336340 17 1 0 1.728054 -0.491969 1.815732 18 6 0 1.574721 -1.523279 -0.091643 19 1 0 0.881255 -2.213329 0.435437 20 1 0 2.256742 -2.166554 -0.676087 21 1 0 1.199333 -0.670621 -2.057390 22 6 0 -1.573037 -1.523942 -0.090482 23 1 0 -2.255461 -2.167801 -0.673593 24 1 0 -0.878489 -2.213367 0.436165 25 6 0 -2.377304 -0.718653 0.950890 26 1 0 -1.723952 -0.490745 1.816017 27 6 0 -2.943944 0.599514 0.393865 28 1 0 -3.570615 0.384382 -0.491816 29 1 0 -3.202022 -1.342384 1.340283 30 1 0 -3.609092 1.066442 1.141529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7245759 0.7225899 0.6113861 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 420.5396311936 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\jd2615\Desktop\TS\Tasks\E1\E1_min+pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001307 0.000143 0.000028 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108669548713E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369314 0.000057178 0.000229604 2 6 0.000422724 -0.000036168 0.000455897 3 6 -0.000647250 -0.000349858 -0.000198007 4 6 0.000619641 -0.000308150 -0.000137267 5 1 -0.000046213 0.000012291 -0.000187127 6 6 -0.000185657 0.000057129 -0.000401576 7 1 0.000004086 0.000085626 0.000028195 8 1 -0.000068379 0.000000713 0.000363876 9 6 0.000159504 0.000063433 -0.000473080 10 1 0.000072088 0.000016649 0.000429076 11 1 0.000025355 0.000080499 0.000069450 12 6 0.000051681 0.000099852 0.000057714 13 1 0.000092630 0.000023676 0.000019044 14 1 0.000018351 -0.000026508 -0.000138131 15 6 -0.000057108 0.000071385 0.000043664 16 1 0.000081530 -0.000040380 0.000033520 17 1 -0.000090797 -0.000029709 0.000030335 18 6 -0.000357955 0.000010568 0.000117103 19 1 0.000003074 0.000112568 -0.000041315 20 1 0.000182423 -0.000082085 -0.000139281 21 1 0.000046607 0.000004214 -0.000108236 22 6 0.000399523 0.000012319 0.000099469 23 1 -0.000209221 -0.000113336 -0.000173503 24 1 -0.000022523 0.000132571 -0.000069731 25 6 0.000069522 0.000046430 0.000104585 26 1 0.000080466 -0.000040482 0.000021285 27 6 -0.000091120 0.000155493 0.000060574 28 1 -0.000018509 -0.000021702 -0.000145112 29 1 -0.000059719 -0.000019646 0.000041128 30 1 -0.000105437 0.000025432 0.000007846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647250 RMS 0.000188005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359186 RMS 0.000083984 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 4 5 6 DE= -5.86D-05 DEPred=-4.18D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 2.0201D+00 7.9688D-01 Trust test= 1.40D+00 RLast= 2.66D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00291 0.00458 0.00482 0.00679 Eigenvalues --- 0.01071 0.01410 0.02010 0.02238 0.02439 Eigenvalues --- 0.02531 0.02789 0.03213 0.03782 0.03811 Eigenvalues --- 0.04114 0.04147 0.04629 0.04684 0.04784 Eigenvalues --- 0.04855 0.05089 0.05209 0.05389 0.05525 Eigenvalues --- 0.05852 0.05922 0.06979 0.07230 0.07348 Eigenvalues --- 0.07454 0.08157 0.08176 0.08183 0.08349 Eigenvalues --- 0.08377 0.08453 0.08507 0.08676 0.08845 Eigenvalues --- 0.09114 0.09133 0.10943 0.11829 0.12187 Eigenvalues --- 0.12191 0.12567 0.17943 0.18471 0.18977 Eigenvalues --- 0.20340 0.21724 0.24082 0.24685 0.24781 Eigenvalues --- 0.26501 0.26539 0.27034 0.27546 0.27767 Eigenvalues --- 0.27870 0.29610 0.32005 0.32170 0.33059 Eigenvalues --- 0.33782 0.33813 0.33843 0.33847 0.33857 Eigenvalues --- 0.33867 0.33874 0.33884 0.33960 0.34000 Eigenvalues --- 0.34038 0.34055 0.34083 0.34147 0.34215 Eigenvalues --- 0.34766 0.38761 0.42836 0.53787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.80544140D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75866 -1.01262 0.18470 0.11122 -0.04195 Iteration 1 RMS(Cart)= 0.02414988 RMS(Int)= 0.00024238 Iteration 2 RMS(Cart)= 0.00033307 RMS(Int)= 0.00004036 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99168 -0.00023 0.00018 -0.00115 -0.00094 2.99073 R2 2.90508 -0.00022 -0.00009 -0.00052 -0.00061 2.90447 R3 2.88323 -0.00015 0.00077 -0.00105 -0.00028 2.88295 R4 2.08391 0.00012 -0.00011 0.00022 0.00011 2.08402 R5 2.90512 -0.00021 0.00001 -0.00045 -0.00045 2.90467 R6 2.08343 0.00019 -0.00031 0.00050 0.00018 2.08361 R7 2.88350 -0.00018 0.00070 -0.00109 -0.00038 2.88312 R8 2.53820 0.00020 -0.00005 -0.00003 -0.00010 2.53810 R9 2.78194 -0.00005 0.00032 0.00025 0.00053 2.78247 R10 2.78205 -0.00008 0.00052 -0.00013 0.00036 2.78242 R11 2.09455 0.00003 -0.00054 0.00020 -0.00034 2.09421 R12 2.09334 0.00030 -0.00105 0.00103 -0.00002 2.09333 R13 2.92164 0.00003 -0.00018 -0.00011 -0.00030 2.92135 R14 2.09299 0.00036 -0.00096 0.00115 0.00019 2.09318 R15 2.09483 -0.00001 -0.00063 0.00015 -0.00048 2.09435 R16 2.92175 0.00003 -0.00019 -0.00017 -0.00038 2.92136 R17 2.08673 0.00008 -0.00056 0.00043 -0.00013 2.08660 R18 2.09022 0.00013 -0.00021 0.00026 0.00005 2.09026 R19 2.90874 0.00014 -0.00013 0.00117 0.00107 2.90982 R20 2.08784 0.00010 -0.00033 0.00033 0.00000 2.08784 R21 2.09338 0.00007 -0.00086 0.00045 -0.00041 2.09297 R22 2.91535 0.00010 0.00061 0.00044 0.00107 2.91642 R23 2.09996 -0.00009 -0.00096 0.00029 -0.00066 2.09930 R24 2.08773 0.00023 -0.00082 0.00048 -0.00034 2.08738 R25 2.08751 0.00029 -0.00077 0.00057 -0.00020 2.08731 R26 2.10012 -0.00013 -0.00096 0.00029 -0.00067 2.09945 R27 2.91520 0.00015 0.00039 0.00097 0.00138 2.91658 R28 2.09347 0.00006 -0.00115 0.00063 -0.00052 2.09294 R29 2.90853 0.00021 -0.00030 0.00168 0.00142 2.90995 R30 2.08798 0.00007 -0.00011 0.00021 0.00010 2.08808 R31 2.09020 0.00013 -0.00012 0.00023 0.00011 2.09031 R32 2.08680 0.00008 -0.00064 0.00049 -0.00015 2.08665 A1 1.49269 0.00007 0.00000 0.00016 0.00016 1.49285 A2 2.10967 -0.00007 0.00061 -0.00021 0.00046 2.11012 A3 1.94922 0.00002 0.00006 0.00028 0.00031 1.94953 A4 1.95784 -0.00007 0.00045 -0.00003 0.00037 1.95821 A5 1.98685 -0.00001 0.00096 -0.00090 0.00010 1.98695 A6 1.93167 0.00005 -0.00151 0.00047 -0.00105 1.93061 A7 1.49265 0.00007 -0.00008 0.00019 0.00011 1.49276 A8 1.95010 0.00000 -0.00007 0.00015 0.00005 1.95015 A9 2.10863 -0.00005 0.00112 -0.00013 0.00108 2.10970 A10 1.98760 -0.00002 0.00095 -0.00108 -0.00009 1.98750 A11 1.95716 -0.00007 0.00035 0.00017 0.00047 1.95763 A12 1.93181 0.00006 -0.00168 0.00046 -0.00124 1.93057 A13 1.64893 -0.00007 0.00004 -0.00022 -0.00016 1.64877 A14 2.14990 0.00029 -0.00086 0.00097 0.00003 2.14993 A15 2.46798 -0.00022 0.00133 -0.00082 0.00063 2.46862 A16 1.64892 -0.00007 0.00004 -0.00013 -0.00010 1.64882 A17 2.15040 0.00026 -0.00066 0.00071 -0.00002 2.15038 A18 2.46744 -0.00020 0.00090 -0.00072 0.00028 2.46772 A19 1.93905 0.00004 -0.00006 0.00121 0.00120 1.94025 A20 1.93078 0.00004 -0.00105 -0.00026 -0.00125 1.92952 A21 1.89173 -0.00008 -0.00080 -0.00029 -0.00127 1.89046 A22 1.84927 0.00003 0.00098 0.00017 0.00112 1.85039 A23 1.92308 0.00003 0.00065 0.00059 0.00130 1.92439 A24 1.93024 -0.00006 0.00034 -0.00142 -0.00105 1.92918 A25 1.93112 0.00005 -0.00130 -0.00017 -0.00139 1.92974 A26 1.93862 0.00004 0.00020 0.00130 0.00156 1.94018 A27 1.89179 -0.00007 -0.00094 -0.00017 -0.00134 1.89045 A28 1.84929 0.00003 0.00093 0.00013 0.00102 1.85031 A29 1.93075 -0.00007 0.00033 -0.00174 -0.00137 1.92938 A30 1.92256 0.00003 0.00084 0.00064 0.00157 1.92413 A31 1.91430 0.00007 -0.00001 0.00064 0.00069 1.91499 A32 1.91029 0.00000 0.00082 -0.00090 -0.00007 1.91022 A33 1.95311 -0.00013 -0.00131 -0.00076 -0.00217 1.95094 A34 1.85779 -0.00002 0.00047 -0.00016 0.00029 1.85808 A35 1.91677 0.00002 0.00019 0.00093 0.00114 1.91791 A36 1.90913 0.00008 -0.00007 0.00028 0.00024 1.90937 A37 1.91378 -0.00003 -0.00014 0.00011 -0.00002 1.91376 A38 1.90034 0.00001 -0.00051 0.00051 0.00002 1.90036 A39 1.97637 0.00008 0.00013 0.00055 0.00064 1.97701 A40 1.85563 0.00002 0.00055 -0.00035 0.00020 1.85583 A41 1.90976 -0.00001 -0.00038 -0.00008 -0.00043 1.90933 A42 1.90402 -0.00007 0.00037 -0.00081 -0.00044 1.90358 A43 1.95391 -0.00002 -0.00054 0.00047 -0.00018 1.95373 A44 1.92053 -0.00002 0.00018 -0.00029 -0.00008 1.92045 A45 1.91436 -0.00001 0.00024 -0.00070 -0.00043 1.91393 A46 1.90696 0.00000 -0.00078 0.00065 -0.00009 1.90687 A47 1.91619 0.00001 0.00088 -0.00055 0.00035 1.91654 A48 1.84897 0.00004 0.00006 0.00043 0.00047 1.84943 A49 1.91441 -0.00001 0.00035 -0.00090 -0.00050 1.91391 A50 1.92052 -0.00002 0.00021 -0.00039 -0.00014 1.92038 A51 1.95396 -0.00002 -0.00048 0.00047 -0.00015 1.95382 A52 1.84903 0.00003 -0.00026 0.00043 0.00016 1.84918 A53 1.91614 0.00002 0.00081 -0.00034 0.00050 1.91664 A54 1.90685 0.00000 -0.00062 0.00072 0.00015 1.90700 A55 1.90401 -0.00008 0.00044 -0.00075 -0.00032 1.90370 A56 1.97654 0.00009 0.00007 0.00068 0.00069 1.97723 A57 1.90961 0.00000 -0.00041 -0.00011 -0.00048 1.90912 A58 1.90028 0.00002 -0.00065 0.00070 0.00007 1.90036 A59 1.85577 0.00001 0.00070 -0.00059 0.00010 1.85587 A60 1.91369 -0.00004 -0.00010 -0.00002 -0.00010 1.91359 A61 1.95374 -0.00016 -0.00147 -0.00094 -0.00254 1.95120 A62 1.91023 0.00000 0.00099 -0.00117 -0.00017 1.91006 A63 1.91404 0.00008 0.00000 0.00074 0.00081 1.91485 A64 1.90901 0.00009 -0.00011 0.00039 0.00032 1.90933 A65 1.91649 0.00003 0.00021 0.00124 0.00148 1.91797 A66 1.85784 -0.00003 0.00049 -0.00024 0.00023 1.85807 D1 0.00048 0.00001 -0.00011 -0.00044 -0.00056 -0.00008 D2 1.98927 0.00002 0.00088 -0.00151 -0.00061 1.98866 D3 -1.97465 0.00005 -0.00067 -0.00074 -0.00135 -1.97601 D4 1.97660 -0.00005 0.00052 -0.00041 0.00006 1.97666 D5 -2.31779 -0.00004 0.00151 -0.00148 0.00001 -2.31778 D6 0.00147 0.00000 -0.00003 -0.00071 -0.00074 0.00073 D7 -1.98745 -0.00002 -0.00116 0.00044 -0.00075 -1.98820 D8 0.00134 -0.00001 -0.00017 -0.00064 -0.00080 0.00054 D9 2.32060 0.00003 -0.00171 0.00014 -0.00155 2.31906 D10 -0.00054 -0.00001 0.00013 0.00050 0.00064 0.00009 D11 2.98486 -0.00006 0.00165 -0.00028 0.00140 2.98626 D12 -2.12282 0.00005 -0.00060 0.00067 0.00001 -2.12281 D13 0.86258 0.00001 0.00092 -0.00011 0.00078 0.86336 D14 1.94987 0.00004 0.00028 0.00080 0.00106 1.95093 D15 -1.34791 0.00000 0.00180 0.00002 0.00182 -1.34609 D16 -1.99901 0.00003 -0.01546 -0.00714 -0.02260 -2.02161 D17 0.12517 0.00000 -0.01669 -0.00621 -0.02290 0.10227 D18 2.15258 0.00003 -0.01638 -0.00627 -0.02263 2.12995 D19 -0.28216 0.00004 -0.01486 -0.00706 -0.02192 -0.30409 D20 1.84201 0.00001 -0.01609 -0.00612 -0.02222 1.81979 D21 -2.41376 0.00004 -0.01578 -0.00618 -0.02195 -2.43572 D22 1.95777 0.00001 -0.01443 -0.00790 -0.02235 1.93542 D23 -2.20124 -0.00001 -0.01566 -0.00697 -0.02265 -2.22389 D24 -0.17383 0.00002 -0.01535 -0.00703 -0.02238 -0.19621 D25 -0.00054 -0.00001 0.00013 0.00050 0.00064 0.00009 D26 -2.98636 0.00005 -0.00271 0.00096 -0.00180 -2.98816 D27 -1.95197 -0.00004 0.00015 0.00035 0.00054 -1.95143 D28 1.34540 0.00003 -0.00268 0.00081 -0.00189 1.34350 D29 2.12048 -0.00004 0.00137 0.00047 0.00193 2.12241 D30 -0.86534 0.00002 -0.00146 0.00093 -0.00050 -0.86584 D31 -2.15442 -0.00003 0.01919 0.00683 0.02600 -2.12842 D32 -0.12691 0.00000 0.01921 0.00661 0.02582 -0.10109 D33 1.99716 -0.00004 0.01824 0.00758 0.02581 2.02297 D34 2.41294 -0.00005 0.01849 0.00653 0.02502 2.43796 D35 -1.84274 -0.00002 0.01851 0.00631 0.02483 -1.81790 D36 0.28133 -0.00006 0.01755 0.00728 0.02483 0.30616 D37 0.17243 -0.00001 0.01831 0.00747 0.02579 0.19821 D38 2.19994 0.00001 0.01833 0.00725 0.02560 2.22554 D39 -1.95918 -0.00002 0.01736 0.00822 0.02560 -1.93358 D40 0.00056 0.00001 -0.00013 -0.00052 -0.00065 -0.00009 D41 -2.93100 -0.00002 -0.00192 0.00025 -0.00161 -2.93261 D42 2.93246 0.00003 0.00334 -0.00078 0.00248 2.93494 D43 0.00090 0.00000 0.00156 -0.00001 0.00152 0.00242 D44 2.50000 -0.00017 -0.01798 -0.01107 -0.02908 2.47092 D45 -1.73436 -0.00008 -0.01752 -0.01021 -0.02771 -1.76207 D46 0.38008 -0.00007 -0.01697 -0.00872 -0.02567 0.35441 D47 -0.39102 -0.00014 -0.02226 -0.01059 -0.03284 -0.42386 D48 1.65780 -0.00005 -0.02180 -0.00973 -0.03147 1.62633 D49 -2.51094 -0.00004 -0.02124 -0.00824 -0.02944 -2.54038 D50 1.74062 0.00005 0.01506 0.00862 0.02367 1.76429 D51 -2.49372 0.00014 0.01558 0.00942 0.02502 -2.46870 D52 -0.37469 0.00004 0.01482 0.00732 0.02213 -0.35256 D53 -1.65203 0.00004 0.01729 0.00757 0.02482 -1.62721 D54 0.39681 0.00013 0.01781 0.00837 0.02618 0.42299 D55 2.51584 0.00003 0.01705 0.00627 0.02329 2.53913 D56 -2.72250 0.00000 -0.01499 -0.00770 -0.02268 -2.74519 D57 1.52855 -0.00002 -0.01602 -0.00735 -0.02339 1.50516 D58 -0.59074 -0.00003 -0.01563 -0.00658 -0.02222 -0.61296 D59 1.43555 -0.00002 -0.01480 -0.00938 -0.02416 1.41139 D60 -0.59659 -0.00004 -0.01583 -0.00903 -0.02486 -0.62145 D61 -2.71588 -0.00004 -0.01545 -0.00826 -0.02369 -2.73957 D62 -0.60314 -0.00004 -0.01660 -0.00908 -0.02569 -0.62883 D63 -2.63528 -0.00005 -0.01763 -0.00874 -0.02639 -2.66167 D64 1.52862 -0.00006 -0.01724 -0.00797 -0.02522 1.50339 D65 0.58633 0.00003 0.01813 0.00748 0.02561 0.61194 D66 -1.53318 0.00002 0.01856 0.00841 0.02699 -1.50620 D67 2.71798 0.00001 0.01740 0.00894 0.02634 2.74432 D68 -1.53382 0.00006 0.02013 0.00887 0.02903 -1.50479 D69 2.62985 0.00005 0.02056 0.00980 0.03040 2.66025 D70 0.59783 0.00004 0.01941 0.01033 0.02976 0.62759 D71 2.71066 0.00005 0.01829 0.00937 0.02764 2.73830 D72 0.59114 0.00004 0.01872 0.01030 0.02902 0.62016 D73 -1.44088 0.00003 0.01757 0.01083 0.02838 -1.41250 D74 -3.01027 -0.00001 0.00252 -0.00017 0.00233 -3.00794 D75 -0.98668 0.00001 0.00282 -0.00024 0.00257 -0.98411 D76 1.13456 -0.00003 0.00302 -0.00053 0.00245 1.13701 D77 -0.87992 0.00000 0.00176 0.00078 0.00253 -0.87739 D78 1.14367 0.00002 0.00206 0.00072 0.00277 1.14644 D79 -3.01828 -0.00002 0.00226 0.00042 0.00265 -3.01563 D80 1.15296 0.00003 0.00240 0.00127 0.00368 1.15663 D81 -3.10664 0.00004 0.00270 0.00121 0.00392 -3.10272 D82 -0.98540 0.00001 0.00290 0.00091 0.00380 -0.98160 D83 -0.61981 0.00000 0.01331 0.00753 0.02085 -0.59896 D84 -2.75175 0.00004 0.01398 0.00714 0.02114 -2.73062 D85 1.51075 -0.00001 0.01386 0.00657 0.02043 1.53118 D86 -2.76039 -0.00001 0.01368 0.00707 0.02075 -2.73965 D87 1.39084 0.00003 0.01435 0.00668 0.02103 1.41188 D88 -0.62984 -0.00002 0.01423 0.00611 0.02033 -0.60951 D89 1.49937 0.00002 0.01301 0.00798 0.02099 1.52036 D90 -0.63258 0.00005 0.01369 0.00759 0.02128 -0.61130 D91 -2.65326 0.00000 0.01357 0.00702 0.02057 -2.63269 D92 -1.49815 -0.00001 -0.01515 -0.00890 -0.02404 -1.52219 D93 0.62106 0.00000 -0.01561 -0.00808 -0.02371 0.59735 D94 2.76154 0.00002 -0.01601 -0.00771 -0.02371 2.73782 D95 2.65441 0.00000 -0.01584 -0.00783 -0.02365 2.63076 D96 -1.50956 0.00001 -0.01630 -0.00702 -0.02332 -1.53288 D97 0.63092 0.00003 -0.01670 -0.00665 -0.02333 0.60759 D98 0.63375 -0.00006 -0.01563 -0.00857 -0.02420 0.60954 D99 2.75296 -0.00004 -0.01610 -0.00776 -0.02388 2.72908 D100 -1.38975 -0.00003 -0.01649 -0.00739 -0.02388 -1.41363 D101 -1.13308 0.00004 -0.00352 0.00056 -0.00291 -1.13599 D102 0.98714 -0.00001 -0.00332 -0.00127 -0.00457 0.98257 D103 3.01986 0.00002 -0.00268 -0.00062 -0.00325 3.01661 D104 0.98823 0.00000 -0.00338 0.00056 -0.00280 0.98543 D105 3.10845 -0.00005 -0.00318 -0.00127 -0.00446 3.10399 D106 -1.14202 -0.00001 -0.00253 -0.00062 -0.00315 -1.14516 D107 3.01190 0.00001 -0.00296 0.00024 -0.00269 3.00920 D108 -1.15107 -0.00004 -0.00276 -0.00159 -0.00435 -1.15542 D109 0.88165 -0.00001 -0.00211 -0.00094 -0.00304 0.87861 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.100124 0.001800 NO RMS Displacement 0.024162 0.001200 NO Predicted change in Energy=-1.674304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785855 -0.641145 -0.994795 2 6 0 -0.796753 -0.634280 -0.990620 3 6 0 -0.669311 0.811721 -0.485183 4 6 0 0.673777 0.805849 -0.488872 5 1 0 -1.208115 -0.715981 -2.010341 6 6 0 1.829044 1.586341 -0.015449 7 1 0 2.179072 2.294582 -0.792623 8 1 0 1.547841 2.206085 0.858583 9 6 0 -1.815949 1.602555 -0.007869 10 1 0 -1.525895 2.221498 0.863737 11 1 0 -2.163634 2.312353 -0.784781 12 6 0 2.959963 0.601349 0.359580 13 1 0 3.651832 1.082577 1.072990 14 1 0 3.554978 0.363271 -0.541963 15 6 0 2.405584 -0.701308 0.965186 16 1 0 3.239337 -1.318589 1.345305 17 1 0 1.778666 -0.450106 1.842995 18 6 0 1.568034 -1.529349 -0.032130 19 1 0 0.871246 -2.185964 0.531290 20 1 0 2.227922 -2.206071 -0.603727 21 1 0 1.190558 -0.725873 -2.017166 22 6 0 -1.581010 -1.515254 -0.022877 23 1 0 -2.248551 -2.187879 -0.590337 24 1 0 -0.886399 -2.176458 0.538017 25 6 0 -2.407601 -0.679585 0.977346 26 1 0 -1.775300 -0.433443 1.852704 27 6 0 -2.953425 0.627589 0.373520 28 1 0 -3.554902 0.394150 -0.524971 29 1 0 -3.245235 -1.289734 1.360796 30 1 0 -3.637559 1.115434 1.089926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582628 0.000000 3 C 2.118498 1.537084 0.000000 4 C 1.536982 2.118533 1.343106 0.000000 5 H 2.238940 1.102600 2.224925 2.858732 0.000000 6 C 2.647463 3.574482 2.657530 1.472392 4.301699 7 H 3.255829 4.180068 3.225939 2.138809 4.692479 8 H 3.481716 4.121206 2.943760 2.130794 4.936039 9 C 3.574577 2.647261 1.472422 2.657976 3.123294 10 H 4.122264 3.482206 2.130914 2.944855 4.121904 11 H 4.179324 3.254748 2.138845 3.226146 3.403795 12 C 2.846905 4.178843 3.732227 2.447109 4.972400 13 H 3.932019 5.195766 4.601472 3.374138 6.029994 14 H 2.980260 4.487088 4.248405 2.915478 5.099801 15 C 2.543358 3.752950 3.721265 2.717529 4.681111 16 H 3.457539 4.713263 4.813153 3.802571 5.603868 17 H 3.012511 3.833546 3.606275 2.869810 4.882597 18 C 1.525593 2.704083 3.269798 2.541940 3.504553 19 H 2.173175 2.739735 3.520320 3.167124 3.597844 20 H 2.163674 3.430579 4.185103 3.391198 4.000661 21 H 1.102818 2.238658 2.858370 2.224616 2.398703 22 C 2.703838 1.525680 2.541601 3.269363 2.174374 23 H 3.429809 2.163704 3.391556 4.184818 2.294647 24 H 2.739184 2.173264 3.165956 3.518921 2.954763 25 C 3.753528 2.543575 2.717468 3.721720 3.219684 26 H 3.835479 3.013699 2.870429 3.607880 3.914670 27 C 4.179017 2.846827 2.447131 3.732571 3.245625 28 H 4.487175 2.980249 2.915919 4.248826 2.991007 29 H 4.713720 3.457433 3.802517 4.813667 3.980404 30 H 5.195981 3.931965 3.373974 4.601745 4.343723 6 7 8 9 10 6 C 0.000000 7 H 1.108208 0.000000 8 H 1.107740 1.769962 0.000000 9 C 3.645037 4.129762 3.525630 0.000000 10 H 3.525905 4.059022 3.073779 1.107664 0.000000 11 H 4.130429 4.342750 4.060417 1.108283 1.769909 12 C 1.545909 2.191894 2.195056 4.893544 4.796039 13 H 2.181980 2.668050 2.394790 5.597791 5.305637 14 H 2.179900 2.384514 3.063672 5.537864 5.589658 15 C 2.554874 3.480885 3.033153 4.906726 4.899961 16 H 3.504169 4.330116 3.939719 5.993337 5.955801 17 H 2.757439 3.826241 2.842129 4.534355 4.360796 18 C 3.126648 3.946412 3.840213 4.610938 4.944070 19 H 3.930215 4.851644 4.455894 4.675958 5.028174 20 H 3.858441 4.504880 4.697656 5.586911 5.987317 21 H 3.124239 3.405850 4.122372 4.300923 4.936165 22 C 4.609600 5.407918 4.941157 3.126684 3.840891 23 H 5.585876 6.303747 5.984887 3.859249 4.698848 24 H 4.673180 5.581928 5.023442 3.929757 4.456127 25 C 4.906039 5.745958 4.897623 2.555164 3.034237 26 H 4.534404 5.484244 4.358744 2.758382 2.844112 27 C 4.893108 5.520986 4.794614 1.545919 2.195154 28 H 5.537852 6.046631 5.588856 2.179815 3.063427 29 H 5.992843 6.848916 5.953700 3.504488 3.941059 30 H 5.597084 6.226362 5.303905 2.181903 2.394507 11 12 13 14 15 11 H 0.000000 12 C 5.521626 0.000000 13 H 6.227625 1.104182 0.000000 14 H 6.046520 1.106121 1.770553 0.000000 15 C 5.746503 1.539808 2.178761 2.173921 0.000000 16 H 6.849315 2.176205 2.451511 2.547560 1.104840 17 H 5.484352 2.168304 2.539837 3.083000 1.107555 18 C 5.408374 2.575030 3.519327 2.791037 1.543302 19 H 5.583673 3.487311 4.325328 3.853944 2.178684 20 H 6.303547 3.057033 3.956527 2.892474 2.181138 21 H 4.690437 3.246726 4.344816 2.992146 3.220453 22 C 3.945951 5.024611 5.944096 5.493330 4.187088 23 H 4.505231 5.984209 6.948169 6.339688 5.127428 24 H 4.850829 4.747900 5.612758 5.228997 3.632588 25 C 3.480848 5.552762 6.311187 6.240848 4.813249 26 H 3.827078 5.071778 5.688587 5.897545 4.282433 27 C 2.191771 5.913463 6.657754 6.577786 5.552928 28 H 2.383827 6.577905 7.413800 7.109967 6.240833 29 H 4.329941 6.563773 7.299330 7.252297 5.695130 30 H 2.668257 6.657701 7.289484 7.413595 6.311552 16 17 18 19 20 16 H 0.000000 17 H 1.770740 0.000000 18 C 2.176006 2.173758 0.000000 19 H 2.650060 2.357369 1.110900 0.000000 20 H 2.368398 3.044946 1.104595 1.768965 0.000000 21 H 3.981836 3.914430 2.174495 2.954396 2.294542 22 C 5.014613 3.987912 3.149088 2.602020 3.914406 23 H 5.883816 5.015918 3.913001 3.315295 4.476530 24 H 4.290612 3.433050 2.601549 1.757684 3.317146 25 C 5.694877 4.280986 4.188891 3.635792 5.130109 26 H 5.117374 3.554018 3.991426 3.438266 5.020164 27 C 6.563709 5.070845 5.025984 4.750693 5.985900 28 H 7.252110 5.896353 5.494289 5.231010 6.341010 29 H 6.484655 5.116354 5.016494 4.293801 5.886805 30 H 7.299410 5.688016 5.945761 5.616104 6.950160 21 22 23 24 25 21 H 0.000000 22 C 3.504554 0.000000 23 H 4.000097 1.104557 0.000000 24 H 3.598181 1.110979 1.768832 0.000000 25 C 4.681452 1.543386 2.181256 2.178920 0.000000 26 H 4.884437 2.173906 3.044743 2.357254 1.107539 27 C 4.971904 2.575351 3.058223 3.487453 1.539881 28 H 5.099067 2.791805 2.894425 3.854721 2.173974 29 H 5.604001 2.176018 2.367902 2.650915 1.104965 30 H 6.029523 3.519694 3.957840 4.325509 2.178890 26 27 28 29 30 26 H 0.000000 27 C 2.168353 0.000000 28 H 3.083056 1.106144 0.000000 29 H 1.770852 2.176234 2.547052 0.000000 30 H 2.539460 1.104206 1.770586 2.451962 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791423 -0.613803 -1.024270 2 6 0 -0.791205 -0.614179 -1.023972 3 6 0 -0.671610 0.818359 -0.479767 4 6 0 0.671496 0.818637 -0.480167 5 1 0 -1.199697 -0.670453 -2.046564 6 6 0 1.822023 1.591394 0.016897 7 1 0 2.170709 2.321719 -0.740182 8 1 0 1.535855 2.186287 0.906446 9 6 0 -1.823014 1.590983 0.015558 10 1 0 -1.537922 2.187714 0.904127 11 1 0 -2.172040 2.319715 -0.743007 12 6 0 2.956513 0.601835 0.368381 13 1 0 3.644429 1.066939 1.096163 14 1 0 3.554810 0.390616 -0.537671 15 6 0 2.406616 -0.719023 0.937552 16 1 0 3.242250 -1.342480 1.303185 17 1 0 1.776413 -0.494194 1.820147 18 6 0 1.575298 -1.523882 -0.083671 19 1 0 0.880144 -2.198450 0.460220 20 1 0 2.239668 -2.182109 -0.671445 21 1 0 1.199006 -0.669356 -2.047499 22 6 0 -1.573790 -1.524222 -0.082121 23 1 0 -2.236861 -2.184443 -0.669055 24 1 0 -0.877537 -2.197043 0.462691 25 6 0 -2.406633 -0.719311 0.937943 26 1 0 -1.777605 -0.493803 1.821182 27 6 0 -2.956950 0.601060 0.367850 28 1 0 -3.555156 0.389007 -0.538096 29 1 0 -3.242405 -1.343255 1.302809 30 1 0 -3.645055 1.066501 1.095274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7367087 0.7185581 0.6069172 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 420.3231645365 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\jd2615\Desktop\TS\Tasks\E1\E1_min+pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000406 0.000099 0.000115 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108414229285E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217126 -0.000126900 0.000084360 2 6 0.000233454 -0.000137943 0.000322812 3 6 -0.000758007 -0.000046793 -0.000173838 4 6 0.000669173 -0.000050042 0.000021688 5 1 -0.000025177 0.000080245 -0.000238164 6 6 -0.000223391 -0.000149278 -0.000407931 7 1 0.000022851 0.000064476 0.000026671 8 1 -0.000059736 0.000148997 0.000350664 9 6 0.000261608 -0.000174816 -0.000406572 10 1 0.000070449 0.000149560 0.000377502 11 1 0.000004822 0.000050396 0.000040784 12 6 -0.000126863 -0.000131350 0.000153887 13 1 0.000044776 -0.000033867 0.000042612 14 1 0.000051625 -0.000036259 -0.000093511 15 6 0.000061006 0.000128264 -0.000222279 16 1 0.000071054 0.000003098 0.000030349 17 1 -0.000079663 0.000013023 0.000079612 18 6 -0.000136449 0.000291170 0.000183648 19 1 -0.000067157 -0.000007917 0.000053970 20 1 0.000233681 -0.000164317 -0.000125075 21 1 0.000022894 0.000063621 -0.000160265 22 6 0.000150760 0.000299460 0.000192431 23 1 -0.000255579 -0.000159792 -0.000129545 24 1 0.000039159 0.000028569 0.000049411 25 6 -0.000099144 0.000109073 -0.000254371 26 1 0.000084650 0.000010714 0.000064665 27 6 0.000139223 -0.000161715 0.000153652 28 1 -0.000048349 -0.000043713 -0.000080222 29 1 -0.000025762 0.000039840 0.000020821 30 1 -0.000038781 -0.000055802 0.000042232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758007 RMS 0.000185132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399071 RMS 0.000077590 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 5 6 7 DE= -2.55D-05 DEPred=-1.67D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 2.0201D+00 6.0603D-01 Trust test= 1.52D+00 RLast= 2.02D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00290 0.00388 0.00487 0.00678 Eigenvalues --- 0.01045 0.01408 0.02002 0.02241 0.02438 Eigenvalues --- 0.02532 0.02792 0.03243 0.03778 0.03781 Eigenvalues --- 0.04129 0.04161 0.04626 0.04677 0.04784 Eigenvalues --- 0.04859 0.05083 0.05205 0.05389 0.05507 Eigenvalues --- 0.05864 0.05927 0.06971 0.07169 0.07435 Eigenvalues --- 0.07478 0.08136 0.08165 0.08181 0.08357 Eigenvalues --- 0.08383 0.08472 0.08535 0.08704 0.08836 Eigenvalues --- 0.09107 0.09128 0.10879 0.11821 0.12180 Eigenvalues --- 0.12187 0.12491 0.17991 0.18482 0.18959 Eigenvalues --- 0.20161 0.21677 0.23929 0.24732 0.24894 Eigenvalues --- 0.26506 0.26673 0.27005 0.27550 0.27861 Eigenvalues --- 0.28003 0.29812 0.32118 0.32283 0.33069 Eigenvalues --- 0.33786 0.33817 0.33843 0.33851 0.33867 Eigenvalues --- 0.33870 0.33884 0.33906 0.33962 0.34010 Eigenvalues --- 0.34040 0.34055 0.34084 0.34158 0.34230 Eigenvalues --- 0.34825 0.38703 0.42576 0.54150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.40441451D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43739 -0.41657 -0.28999 0.29631 -0.02713 Iteration 1 RMS(Cart)= 0.00712435 RMS(Int)= 0.00003032 Iteration 2 RMS(Cart)= 0.00003135 RMS(Int)= 0.00001913 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99073 -0.00002 -0.00098 0.00082 -0.00015 2.99058 R2 2.90447 -0.00005 -0.00067 0.00065 -0.00004 2.90444 R3 2.88295 0.00000 -0.00021 0.00031 0.00012 2.88307 R4 2.08402 0.00015 0.00026 0.00026 0.00052 2.08454 R5 2.90467 -0.00010 -0.00062 0.00047 -0.00016 2.90451 R6 2.08361 0.00022 0.00042 0.00037 0.00079 2.08440 R7 2.88312 -0.00003 -0.00028 0.00021 -0.00005 2.88307 R8 2.53810 0.00029 0.00019 0.00043 0.00061 2.53871 R9 2.78247 -0.00023 0.00002 -0.00068 -0.00068 2.78180 R10 2.78242 -0.00016 -0.00003 -0.00044 -0.00049 2.78193 R11 2.09421 0.00003 0.00006 -0.00021 -0.00015 2.09406 R12 2.09333 0.00038 0.00067 0.00051 0.00118 2.09450 R13 2.92135 0.00006 -0.00032 0.00033 0.00001 2.92135 R14 2.09318 0.00040 0.00083 0.00048 0.00130 2.09449 R15 2.09435 0.00000 -0.00005 -0.00023 -0.00028 2.09407 R16 2.92136 0.00006 -0.00032 0.00029 -0.00005 2.92132 R17 2.08660 0.00004 0.00011 -0.00012 0.00000 2.08660 R18 2.09026 0.00011 0.00024 0.00010 0.00034 2.09060 R19 2.90982 -0.00019 -0.00006 -0.00053 -0.00060 2.90922 R20 2.08784 0.00006 0.00016 -0.00003 0.00013 2.08797 R21 2.09297 0.00011 0.00005 0.00017 0.00022 2.09320 R22 2.91642 -0.00004 0.00008 -0.00003 0.00007 2.91649 R23 2.09930 0.00007 -0.00030 0.00027 -0.00003 2.09926 R24 2.08738 0.00030 0.00050 0.00036 0.00086 2.08824 R25 2.08731 0.00032 0.00063 0.00029 0.00092 2.08823 R26 2.09945 0.00003 -0.00041 0.00025 -0.00016 2.09929 R27 2.91658 -0.00011 0.00011 -0.00030 -0.00015 2.91642 R28 2.09294 0.00010 -0.00001 0.00018 0.00017 2.09311 R29 2.90995 -0.00026 0.00000 -0.00076 -0.00077 2.90918 R30 2.08808 0.00000 0.00009 -0.00013 -0.00004 2.08804 R31 2.09031 0.00010 0.00025 0.00007 0.00031 2.09062 R32 2.08665 0.00003 0.00010 -0.00017 -0.00007 2.08658 A1 1.49285 0.00005 0.00018 -0.00008 0.00010 1.49294 A2 2.11012 -0.00001 -0.00018 0.00050 0.00032 2.11044 A3 1.94953 -0.00001 0.00008 0.00000 0.00007 1.94961 A4 1.95821 -0.00010 -0.00023 -0.00025 -0.00045 1.95776 A5 1.98695 -0.00001 -0.00001 -0.00039 -0.00042 1.98653 A6 1.93061 0.00007 0.00014 0.00010 0.00024 1.93085 A7 1.49276 0.00005 0.00019 -0.00002 0.00016 1.49292 A8 1.95015 -0.00003 -0.00022 -0.00017 -0.00040 1.94975 A9 2.10970 0.00000 0.00018 0.00064 0.00082 2.11053 A10 1.98750 -0.00002 -0.00016 -0.00066 -0.00084 1.98667 A11 1.95763 -0.00010 -0.00010 -0.00007 -0.00014 1.95749 A12 1.93057 0.00008 0.00010 0.00014 0.00023 1.93079 A13 1.64877 -0.00004 -0.00021 0.00008 -0.00012 1.64865 A14 2.14993 0.00018 0.00101 0.00044 0.00148 2.15141 A15 2.46862 -0.00015 -0.00114 -0.00073 -0.00187 2.46674 A16 1.64882 -0.00007 -0.00016 0.00002 -0.00014 1.64868 A17 2.15038 0.00017 0.00084 0.00045 0.00131 2.15168 A18 2.46772 -0.00011 -0.00099 -0.00053 -0.00153 2.46619 A19 1.94025 0.00005 0.00089 0.00044 0.00134 1.94159 A20 1.92952 0.00004 -0.00017 -0.00047 -0.00065 1.92888 A21 1.89046 -0.00007 -0.00090 0.00014 -0.00075 1.88971 A22 1.85039 0.00000 0.00067 -0.00031 0.00036 1.85075 A23 1.92439 0.00002 0.00050 0.00032 0.00082 1.92520 A24 1.92918 -0.00004 -0.00097 -0.00013 -0.00111 1.92807 A25 1.92974 0.00004 -0.00017 -0.00063 -0.00081 1.92892 A26 1.94018 0.00004 0.00095 0.00045 0.00141 1.94159 A27 1.89045 -0.00008 -0.00091 0.00008 -0.00082 1.88962 A28 1.85031 0.00000 0.00064 -0.00022 0.00043 1.85074 A29 1.92938 -0.00004 -0.00114 -0.00017 -0.00131 1.92807 A30 1.92413 0.00004 0.00066 0.00048 0.00114 1.92527 A31 1.91499 0.00005 0.00061 0.00012 0.00072 1.91571 A32 1.91022 0.00001 -0.00007 0.00024 0.00018 1.91040 A33 1.95094 -0.00003 -0.00128 0.00022 -0.00107 1.94987 A34 1.85808 0.00000 0.00034 -0.00024 0.00010 1.85818 A35 1.91791 -0.00004 0.00028 -0.00028 0.00001 1.91791 A36 1.90937 0.00002 0.00021 -0.00008 0.00012 1.90949 A37 1.91376 -0.00004 -0.00004 -0.00021 -0.00025 1.91351 A38 1.90036 -0.00002 0.00025 -0.00015 0.00008 1.90044 A39 1.97701 0.00008 -0.00033 0.00048 0.00018 1.97719 A40 1.85583 0.00001 0.00029 -0.00027 0.00002 1.85585 A41 1.90933 0.00001 0.00019 0.00006 0.00022 1.90955 A42 1.90358 -0.00004 -0.00031 0.00005 -0.00026 1.90332 A43 1.95373 0.00000 -0.00026 0.00051 0.00034 1.95407 A44 1.92045 0.00000 -0.00005 -0.00013 -0.00020 1.92025 A45 1.91393 0.00002 -0.00005 0.00015 0.00007 1.91401 A46 1.90687 -0.00002 0.00013 -0.00029 -0.00019 1.90668 A47 1.91654 -0.00002 -0.00035 -0.00015 -0.00052 1.91602 A48 1.84943 0.00002 0.00061 -0.00013 0.00050 1.84993 A49 1.91391 0.00003 -0.00003 0.00019 0.00010 1.91401 A50 1.92038 0.00000 -0.00010 0.00001 -0.00011 1.92027 A51 1.95382 0.00000 -0.00030 0.00041 0.00025 1.95406 A52 1.84918 0.00003 0.00057 0.00005 0.00064 1.84982 A53 1.91664 -0.00003 -0.00026 -0.00030 -0.00060 1.91604 A54 1.90700 -0.00004 0.00017 -0.00038 -0.00026 1.90675 A55 1.90370 -0.00005 -0.00029 -0.00007 -0.00035 1.90334 A56 1.97723 0.00009 -0.00044 0.00046 0.00008 1.97732 A57 1.90912 0.00001 0.00027 0.00013 0.00035 1.90948 A58 1.90036 -0.00002 0.00030 -0.00022 0.00005 1.90040 A59 1.85587 0.00002 0.00023 -0.00022 0.00002 1.85589 A60 1.91359 -0.00005 -0.00004 -0.00012 -0.00016 1.91342 A61 1.95120 -0.00003 -0.00149 0.00019 -0.00133 1.94987 A62 1.91006 0.00002 -0.00006 0.00039 0.00035 1.91042 A63 1.91485 0.00005 0.00074 0.00013 0.00085 1.91570 A64 1.90933 0.00001 0.00024 -0.00008 0.00015 1.90948 A65 1.91797 -0.00005 0.00035 -0.00044 -0.00007 1.91790 A66 1.85807 0.00000 0.00032 -0.00019 0.00012 1.85819 D1 -0.00008 0.00001 -0.00022 0.00032 0.00010 0.00002 D2 1.98866 0.00000 -0.00034 -0.00042 -0.00078 1.98789 D3 -1.97601 0.00009 -0.00025 0.00031 0.00002 -1.97598 D4 1.97666 -0.00008 -0.00041 0.00006 -0.00031 1.97634 D5 -2.31778 -0.00009 -0.00052 -0.00067 -0.00119 -2.31897 D6 0.00073 0.00000 -0.00044 0.00005 -0.00039 0.00034 D7 -1.98820 0.00000 -0.00029 0.00078 0.00050 -1.98770 D8 0.00054 -0.00001 -0.00041 0.00004 -0.00037 0.00017 D9 2.31906 0.00008 -0.00032 0.00076 0.00043 2.31948 D10 0.00009 -0.00001 0.00025 -0.00037 -0.00011 -0.00002 D11 2.98626 -0.00004 -0.00131 -0.00072 -0.00202 2.98424 D12 -2.12281 0.00000 0.00041 -0.00084 -0.00043 -2.12324 D13 0.86336 -0.00003 -0.00115 -0.00119 -0.00233 0.86102 D14 1.95093 0.00000 0.00042 -0.00044 -0.00003 1.95090 D15 -1.34609 -0.00003 -0.00115 -0.00079 -0.00193 -1.34802 D16 -2.02161 0.00004 -0.00410 -0.00128 -0.00539 -2.02699 D17 0.10227 0.00002 -0.00414 -0.00140 -0.00553 0.09673 D18 2.12995 0.00005 -0.00345 -0.00154 -0.00500 2.12495 D19 -0.30409 0.00003 -0.00411 -0.00130 -0.00540 -0.30949 D20 1.81979 0.00001 -0.00415 -0.00142 -0.00555 1.81424 D21 -2.43572 0.00004 -0.00346 -0.00156 -0.00502 -2.44074 D22 1.93542 0.00000 -0.00419 -0.00194 -0.00613 1.92929 D23 -2.22389 -0.00003 -0.00423 -0.00206 -0.00628 -2.23017 D24 -0.19621 0.00001 -0.00354 -0.00220 -0.00574 -0.20195 D25 0.00009 -0.00001 0.00025 -0.00037 -0.00011 -0.00002 D26 -2.98816 0.00005 0.00182 0.00077 0.00257 -2.98559 D27 -1.95143 0.00000 0.00043 -0.00011 0.00033 -1.95110 D28 1.34350 0.00006 0.00200 0.00103 0.00301 1.34652 D29 2.12241 0.00000 0.00052 0.00031 0.00083 2.12324 D30 -0.86584 0.00006 0.00209 0.00145 0.00351 -0.86233 D31 -2.12842 -0.00005 0.00363 0.00176 0.00541 -2.12301 D32 -0.10109 0.00000 0.00424 0.00194 0.00617 -0.09492 D33 2.02297 -0.00004 0.00418 0.00174 0.00593 2.02890 D34 2.43796 -0.00006 0.00337 0.00152 0.00488 2.44284 D35 -1.81790 -0.00001 0.00398 0.00169 0.00565 -1.81225 D36 0.30616 -0.00005 0.00392 0.00149 0.00541 0.31157 D37 0.19821 -0.00001 0.00358 0.00235 0.00593 0.20415 D38 2.22554 0.00004 0.00419 0.00252 0.00670 2.23224 D39 -1.93358 0.00000 0.00414 0.00233 0.00646 -1.92713 D40 -0.00009 0.00001 -0.00026 0.00038 0.00012 0.00002 D41 -2.93261 0.00000 0.00145 0.00065 0.00210 -2.93051 D42 2.93494 0.00000 -0.00189 -0.00091 -0.00281 2.93213 D43 0.00242 -0.00001 -0.00018 -0.00064 -0.00083 0.00160 D44 2.47092 -0.00009 -0.01053 -0.00339 -0.01392 2.45700 D45 -1.76207 -0.00004 -0.00924 -0.00379 -0.01303 -1.77510 D46 0.35441 -0.00002 -0.00843 -0.00285 -0.01128 0.34313 D47 -0.42386 -0.00005 -0.00838 -0.00178 -0.01015 -0.43401 D48 1.62633 0.00000 -0.00709 -0.00217 -0.00926 1.61707 D49 -2.54038 0.00002 -0.00628 -0.00124 -0.00751 -2.54789 D50 1.76429 0.00002 0.00770 0.00295 0.01066 1.77494 D51 -2.46870 0.00007 0.00899 0.00255 0.01154 -2.45716 D52 -0.35256 0.00001 0.00711 0.00219 0.00930 -0.34326 D53 -1.62721 0.00000 0.00549 0.00255 0.00804 -1.61917 D54 0.42299 0.00005 0.00678 0.00215 0.00892 0.43191 D55 2.53913 -0.00001 0.00490 0.00179 0.00668 2.54582 D56 -2.74519 0.00003 -0.00743 -0.00114 -0.00856 -2.75374 D57 1.50516 0.00000 -0.00815 -0.00105 -0.00919 1.49597 D58 -0.61296 -0.00001 -0.00752 -0.00126 -0.00877 -0.62173 D59 1.41139 0.00000 -0.00827 -0.00197 -0.01024 1.40115 D60 -0.62145 -0.00003 -0.00899 -0.00189 -0.01087 -0.63232 D61 -2.73957 -0.00004 -0.00836 -0.00209 -0.01045 -2.75002 D62 -0.62883 0.00001 -0.00881 -0.00170 -0.01051 -0.63934 D63 -2.66167 -0.00002 -0.00953 -0.00162 -0.01114 -2.67282 D64 1.50339 -0.00003 -0.00890 -0.00182 -0.01072 1.49267 D65 0.61194 0.00002 0.00855 0.00184 0.01038 0.62232 D66 -1.50620 0.00000 0.00928 0.00155 0.01082 -1.49538 D67 2.74432 -0.00003 0.00851 0.00149 0.00998 2.75430 D68 -1.50479 0.00004 0.01005 0.00266 0.01271 -1.49208 D69 2.66025 0.00003 0.01077 0.00238 0.01315 2.67341 D70 0.62759 -0.00001 0.01001 0.00232 0.01232 0.63990 D71 2.73830 0.00004 0.00954 0.00274 0.01229 2.75059 D72 0.62016 0.00003 0.01027 0.00246 0.01273 0.63290 D73 -1.41250 -0.00001 0.00950 0.00240 0.01190 -1.40061 D74 -3.00794 0.00002 0.00269 -0.00085 0.00187 -3.00607 D75 -0.98411 0.00000 0.00315 -0.00137 0.00180 -0.98232 D76 1.13701 -0.00001 0.00271 -0.00110 0.00164 1.13865 D77 -0.87739 0.00003 0.00280 -0.00074 0.00206 -0.87533 D78 1.14644 0.00001 0.00326 -0.00127 0.00199 1.14843 D79 -3.01563 0.00000 0.00282 -0.00100 0.00184 -3.01379 D80 1.15663 0.00002 0.00349 -0.00123 0.00226 1.15889 D81 -3.10272 0.00000 0.00395 -0.00176 0.00219 -3.10053 D82 -0.98160 -0.00002 0.00350 -0.00149 0.00203 -0.97957 D83 -0.59896 0.00001 0.00353 0.00232 0.00587 -0.59309 D84 -2.73062 0.00002 0.00367 0.00235 0.00602 -2.72459 D85 1.53118 0.00002 0.00305 0.00275 0.00582 1.53700 D86 -2.73965 0.00000 0.00368 0.00221 0.00590 -2.73375 D87 1.41188 0.00002 0.00382 0.00224 0.00605 1.41793 D88 -0.60951 0.00002 0.00320 0.00265 0.00585 -0.60366 D89 1.52036 0.00000 0.00340 0.00248 0.00590 1.52625 D90 -0.61130 0.00002 0.00354 0.00251 0.00605 -0.60525 D91 -2.63269 0.00002 0.00293 0.00291 0.00585 -2.62684 D92 -1.52219 0.00000 -0.00336 -0.00247 -0.00585 -1.52804 D93 0.59735 0.00000 -0.00347 -0.00250 -0.00599 0.59137 D94 2.73782 0.00001 -0.00363 -0.00224 -0.00588 2.73194 D95 2.63076 -0.00002 -0.00294 -0.00277 -0.00573 2.62503 D96 -1.53288 -0.00002 -0.00305 -0.00280 -0.00587 -1.53875 D97 0.60759 -0.00001 -0.00321 -0.00254 -0.00576 0.60183 D98 0.60954 -0.00002 -0.00357 -0.00244 -0.00601 0.60353 D99 2.72908 -0.00002 -0.00368 -0.00247 -0.00615 2.72294 D100 -1.41363 -0.00001 -0.00383 -0.00221 -0.00604 -1.41967 D101 -1.13599 0.00001 -0.00319 0.00085 -0.00238 -1.13836 D102 0.98257 0.00002 -0.00409 0.00141 -0.00270 0.97987 D103 3.01661 0.00000 -0.00337 0.00087 -0.00251 3.01410 D104 0.98543 -0.00001 -0.00363 0.00091 -0.00274 0.98269 D105 3.10399 0.00000 -0.00453 0.00147 -0.00306 3.10093 D106 -1.14516 -0.00002 -0.00381 0.00093 -0.00287 -1.14804 D107 3.00920 -0.00003 -0.00320 0.00046 -0.00277 3.00643 D108 -1.15542 -0.00002 -0.00410 0.00101 -0.00310 -1.15852 D109 0.87861 -0.00004 -0.00338 0.00048 -0.00291 0.87571 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.025630 0.001800 NO RMS Displacement 0.007127 0.001200 NO Predicted change in Energy=-4.047001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785774 -0.642579 -0.992396 2 6 0 -0.796753 -0.635766 -0.987857 3 6 0 -0.669498 0.810719 -0.484020 4 6 0 0.673912 0.804895 -0.487857 5 1 0 -1.208096 -0.717726 -2.008016 6 6 0 1.827604 1.586310 -0.012924 7 1 0 2.173107 2.302019 -0.785151 8 1 0 1.546532 2.197922 0.867643 9 6 0 -1.814101 1.602275 -0.004132 10 1 0 -1.523875 2.211324 0.875230 11 1 0 -2.156560 2.321072 -0.774854 12 6 0 2.962345 0.602062 0.352398 13 1 0 3.660225 1.082960 1.060151 14 1 0 3.549803 0.363984 -0.554307 15 6 0 2.412595 -0.700196 0.962264 16 1 0 3.249296 -1.316713 1.337308 17 1 0 1.791232 -0.448785 1.844103 18 6 0 1.568658 -1.529292 -0.028831 19 1 0 0.871677 -2.181158 0.539804 20 1 0 2.224940 -2.210493 -0.600137 21 1 0 1.190420 -0.727890 -2.015037 22 6 0 -1.581816 -1.515353 -0.019545 23 1 0 -2.245744 -2.192404 -0.586933 24 1 0 -0.887141 -2.171746 0.546725 25 6 0 -2.414987 -0.678704 0.974254 26 1 0 -1.788351 -0.432352 1.853730 27 6 0 -2.955848 0.628020 0.366046 28 1 0 -3.548930 0.394686 -0.538239 29 1 0 -3.255625 -1.287942 1.352487 30 1 0 -3.646725 1.115186 1.076363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582549 0.000000 3 C 2.118570 1.536999 0.000000 4 C 1.536963 2.118575 1.343428 0.000000 5 H 2.238895 1.103016 2.224589 2.858533 0.000000 6 C 2.648154 3.574264 2.656876 1.472133 4.301679 7 H 3.261641 4.182313 3.224137 2.139474 4.695401 8 H 3.479503 4.118696 2.943147 2.130579 4.935422 9 C 3.574268 2.647932 1.472063 2.657068 3.124932 10 H 4.119135 3.479329 2.130544 2.943861 4.122155 11 H 4.181852 3.261493 2.139416 3.223775 3.413878 12 C 2.845183 4.178436 3.732750 2.446242 4.970511 13 H 3.931018 5.197404 4.604898 3.375162 6.029649 14 H 2.974045 4.481073 4.243467 2.910252 5.091264 15 C 2.543730 3.755934 3.724769 2.718671 4.683191 16 H 3.457010 4.715994 4.816653 3.803295 5.605205 17 H 3.015664 3.840916 3.614098 2.873701 4.889491 18 C 1.525655 2.704310 3.269891 2.541595 3.505164 19 H 2.173072 2.739644 3.517779 3.164129 3.599789 20 H 2.164120 3.429390 4.185567 3.392765 3.999526 21 H 1.103091 2.238848 2.858431 2.224520 2.398548 22 C 2.704378 1.525656 2.541392 3.269737 2.174832 23 H 3.428770 2.164125 3.393212 4.185452 2.295837 24 H 2.739689 2.173096 3.163052 3.516766 2.957007 25 C 3.756846 2.543699 2.718763 3.725604 3.217459 26 H 3.843274 3.016499 2.874392 3.616151 3.915510 27 C 4.178460 2.844627 2.446096 3.733041 3.240655 28 H 4.480160 2.972955 2.909836 4.243017 2.979464 29 H 4.716766 3.456674 3.803313 4.817478 3.976242 30 H 5.197745 3.930544 3.375110 4.605536 4.338187 6 7 8 9 10 6 C 0.000000 7 H 1.108127 0.000000 8 H 1.108363 1.770638 0.000000 9 C 3.641750 4.122797 3.522590 0.000000 10 H 3.523049 4.053735 3.070446 1.108354 0.000000 11 H 4.122374 4.329721 4.052881 1.108133 1.770624 12 C 1.545912 2.192435 2.194715 4.893054 4.794711 13 H 2.182511 2.665101 2.397478 5.600949 5.308701 14 H 2.180171 2.388422 3.065674 5.532406 5.585557 15 C 2.553687 3.481969 3.026236 4.909201 4.896971 16 H 3.503124 4.331078 3.933529 5.996494 5.953464 17 H 2.755265 3.824359 2.831679 4.541063 4.359454 18 C 3.126384 3.951748 3.833572 4.609814 4.936932 19 H 3.925955 4.852639 4.442887 4.671578 5.014488 20 H 3.862435 4.516600 4.695607 5.586257 5.981871 21 H 3.125697 3.414475 4.122746 4.301227 4.935587 22 C 4.609176 5.409060 4.935795 3.126308 3.833028 23 H 5.585726 6.305979 5.980979 3.863362 4.695939 24 H 4.669693 5.581540 5.011961 3.925040 4.441244 25 C 4.909622 5.747244 4.896935 2.553658 3.025913 26 H 4.542524 5.489410 4.360293 2.755363 2.831331 27 C 4.893194 5.516675 4.794540 1.545895 2.194690 28 H 5.532001 6.036604 5.584970 2.180177 3.065765 29 H 5.997074 6.850434 5.953741 3.503108 3.933395 30 H 5.601498 6.224488 5.309030 2.182483 2.397595 11 12 13 14 15 11 H 0.000000 12 C 5.516238 0.000000 13 H 6.223757 1.104179 0.000000 14 H 6.036671 1.106300 1.770760 0.000000 15 C 5.746548 1.539493 2.178488 2.173869 0.000000 16 H 6.849670 2.175795 2.450328 2.548186 1.104907 17 H 5.487814 2.168171 2.540464 3.083104 1.107673 18 C 5.409168 2.574950 3.519146 2.790260 1.543340 19 H 5.582887 3.486019 4.324491 3.853204 2.178566 20 H 6.305802 3.059666 3.957705 2.895737 2.181125 21 H 4.694305 3.242413 4.340034 2.982048 3.218509 22 C 3.952086 5.027046 5.949451 5.491029 4.193299 23 H 4.518267 5.984612 6.951357 6.334394 5.130967 24 H 4.852155 4.748718 5.615626 5.227683 3.636811 25 C 3.482071 5.562622 6.326060 6.245191 4.827645 26 H 3.824445 5.088529 5.710772 5.910049 4.302836 27 C 2.192473 5.918266 6.667922 6.575732 5.562357 28 H 2.388649 6.575176 7.416231 7.098817 6.244202 29 H 4.331109 6.575367 7.316804 7.258001 5.711956 30 H 2.664912 6.668375 7.307039 7.417101 6.326452 16 17 18 19 20 16 H 0.000000 17 H 1.770901 0.000000 18 C 2.176251 2.173688 0.000000 19 H 2.652611 2.355397 1.110882 0.000000 20 H 2.366820 3.044015 1.105047 1.769645 0.000000 21 H 3.977927 3.915589 2.174931 2.956485 2.295710 22 C 5.021967 3.998526 3.150519 2.603037 3.913016 23 H 5.887699 5.024672 3.911632 3.314812 4.470740 24 H 4.297234 3.438818 2.602877 1.758858 3.316903 25 C 5.711651 4.301370 4.195129 3.639818 5.133615 26 H 5.140688 3.579634 4.002103 3.443904 5.028891 27 C 6.574888 5.087134 5.028030 4.750961 5.985919 28 H 7.256889 5.907989 5.490983 5.228663 6.334694 29 H 6.505003 5.139713 5.023943 4.300339 5.890707 30 H 7.316921 5.710237 5.951045 5.618695 6.953217 21 22 23 24 25 21 H 0.000000 22 C 3.505336 0.000000 23 H 3.998938 1.105046 0.000000 24 H 3.600501 1.110894 1.769579 0.000000 25 C 4.683720 1.543305 2.181109 2.178593 0.000000 26 H 4.891603 2.173639 3.043654 2.354980 1.107628 27 C 4.969868 2.575014 3.060590 3.485812 1.539473 28 H 5.089454 2.790489 2.897188 3.853419 2.173851 29 H 5.605461 2.176195 2.366276 2.653314 1.104945 30 H 6.029233 3.519176 3.958466 4.324319 2.178450 26 27 28 29 30 26 H 0.000000 27 C 2.168097 0.000000 28 H 3.083042 1.106310 0.000000 29 H 1.770925 2.175740 2.547962 0.000000 30 H 2.540222 1.104169 1.770769 2.450352 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791320 -0.615485 -1.021734 2 6 0 -0.791229 -0.615712 -1.021138 3 6 0 -0.671650 0.817438 -0.478787 4 6 0 0.671778 0.817591 -0.479278 5 1 0 -1.199665 -0.672374 -2.044180 6 6 0 1.820805 1.591166 0.019214 7 1 0 2.165049 2.328614 -0.732858 8 1 0 1.534832 2.177965 0.914956 9 6 0 -1.820945 1.590974 0.018942 10 1 0 -1.535614 2.177740 0.914899 11 1 0 -2.164672 2.328462 -0.733336 12 6 0 2.958992 0.602541 0.361260 13 1 0 3.652968 1.067538 1.083332 14 1 0 3.549754 0.391174 -0.549906 15 6 0 2.413512 -0.717830 0.934941 16 1 0 3.252006 -1.340417 1.295681 17 1 0 1.788848 -0.492622 1.821516 18 6 0 1.575732 -1.524019 -0.079988 19 1 0 0.880239 -2.193784 0.469342 20 1 0 2.236450 -2.186948 -0.667447 21 1 0 1.198883 -0.671864 -2.045221 22 6 0 -1.574787 -1.524104 -0.078541 23 1 0 -2.234289 -2.188758 -0.665412 24 1 0 -0.878616 -2.192246 0.471930 25 6 0 -2.414132 -0.717766 0.934923 26 1 0 -1.790786 -0.492097 1.822252 27 6 0 -2.959274 0.602259 0.360177 28 1 0 -3.549062 0.390408 -0.551520 29 1 0 -3.252997 -1.340493 1.294674 30 1 0 -3.654071 1.067383 1.081361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7398129 0.7177571 0.6060167 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 420.2908805041 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\jd2615\Desktop\TS\Tasks\E1\E1_min+pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000271 0.000015 0.000061 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108349994225E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071488 -0.000079761 0.000040162 2 6 0.000082717 -0.000063332 0.000076412 3 6 -0.000103961 -0.000087704 -0.000104206 4 6 0.000120652 -0.000066731 0.000015145 5 1 0.000021896 0.000032352 -0.000067122 6 6 -0.000015647 -0.000038007 -0.000153783 7 1 0.000012729 0.000019355 0.000031274 8 1 -0.000010324 0.000082745 0.000104908 9 6 0.000008367 -0.000017628 -0.000113597 10 1 0.000011665 0.000089274 0.000111687 11 1 -0.000014219 0.000016694 0.000031651 12 6 -0.000048016 -0.000005739 0.000044465 13 1 0.000023471 0.000012775 0.000013559 14 1 0.000022764 0.000011172 -0.000030776 15 6 0.000007757 -0.000012706 -0.000108905 16 1 0.000023026 -0.000019035 0.000025353 17 1 -0.000029949 -0.000003354 0.000055614 18 6 -0.000042615 0.000152173 0.000034227 19 1 -0.000045735 -0.000032966 0.000023801 20 1 0.000052552 -0.000052936 -0.000028638 21 1 -0.000026394 0.000029339 -0.000033535 22 6 0.000061794 0.000120093 0.000010829 23 1 -0.000054638 -0.000052377 -0.000032927 24 1 0.000045328 -0.000027734 0.000022694 25 6 -0.000040235 -0.000026867 -0.000097264 26 1 0.000041148 -0.000001696 0.000073522 27 6 0.000030411 0.000002935 0.000038740 28 1 -0.000021826 0.000014923 -0.000028695 29 1 -0.000011358 -0.000010968 0.000028903 30 1 -0.000029874 0.000015710 0.000016503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153783 RMS 0.000055957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140724 RMS 0.000026086 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 5 6 7 8 DE= -6.42D-06 DEPred=-4.05D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 6.97D-02 DXNew= 2.0201D+00 2.0916D-01 Trust test= 1.59D+00 RLast= 6.97D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00069 0.00288 0.00365 0.00489 0.00678 Eigenvalues --- 0.00984 0.01405 0.02019 0.02240 0.02438 Eigenvalues --- 0.02517 0.02792 0.03212 0.03777 0.03781 Eigenvalues --- 0.04135 0.04145 0.04622 0.04643 0.04784 Eigenvalues --- 0.04856 0.05088 0.05205 0.05391 0.05504 Eigenvalues --- 0.05871 0.05956 0.06871 0.06967 0.07338 Eigenvalues --- 0.07458 0.08125 0.08170 0.08183 0.08348 Eigenvalues --- 0.08384 0.08466 0.08554 0.08703 0.08831 Eigenvalues --- 0.08988 0.09106 0.10740 0.11816 0.12170 Eigenvalues --- 0.12185 0.12330 0.17999 0.18488 0.18949 Eigenvalues --- 0.19907 0.21652 0.23564 0.24719 0.24901 Eigenvalues --- 0.26502 0.26613 0.26997 0.27550 0.27861 Eigenvalues --- 0.27980 0.30074 0.31058 0.32209 0.32746 Eigenvalues --- 0.33343 0.33789 0.33833 0.33848 0.33863 Eigenvalues --- 0.33868 0.33882 0.33899 0.33943 0.34021 Eigenvalues --- 0.34043 0.34055 0.34085 0.34165 0.34256 Eigenvalues --- 0.34447 0.34846 0.42753 0.53269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.21594400D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14219 -0.07934 -0.22990 0.21774 -0.05069 Iteration 1 RMS(Cart)= 0.00165015 RMS(Int)= 0.00001373 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00001369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99058 -0.00008 -0.00003 -0.00029 -0.00032 2.99026 R2 2.90444 -0.00002 0.00004 -0.00008 -0.00005 2.90439 R3 2.88307 -0.00004 -0.00003 -0.00015 -0.00018 2.88289 R4 2.08454 0.00002 0.00014 -0.00005 0.00010 2.08464 R5 2.90451 -0.00003 0.00001 -0.00008 -0.00007 2.90443 R6 2.08440 0.00005 0.00024 -0.00001 0.00023 2.08463 R7 2.88307 -0.00004 -0.00005 -0.00012 -0.00017 2.88290 R8 2.53871 0.00005 0.00019 -0.00003 0.00017 2.53888 R9 2.78180 0.00006 -0.00013 0.00021 0.00009 2.78189 R10 2.78193 0.00002 -0.00015 0.00009 -0.00005 2.78188 R11 2.09406 -0.00001 0.00008 -0.00013 -0.00004 2.09401 R12 2.09450 0.00013 0.00044 0.00009 0.00053 2.09504 R13 2.92135 0.00001 0.00014 -0.00014 0.00000 2.92135 R14 2.09449 0.00014 0.00046 0.00011 0.00057 2.09505 R15 2.09407 -0.00001 0.00007 -0.00012 -0.00006 2.09401 R16 2.92132 0.00002 0.00014 -0.00007 0.00006 2.92138 R17 2.08660 0.00003 0.00013 -0.00004 0.00009 2.08668 R18 2.09060 0.00003 0.00014 0.00000 0.00014 2.09075 R19 2.90922 0.00002 0.00009 -0.00009 -0.00002 2.90920 R20 2.08797 0.00004 0.00011 0.00000 0.00012 2.08809 R21 2.09320 0.00006 0.00021 0.00002 0.00023 2.09343 R22 2.91649 -0.00001 0.00002 -0.00014 -0.00012 2.91637 R23 2.09926 0.00006 0.00014 0.00004 0.00018 2.09945 R24 2.08824 0.00008 0.00035 0.00001 0.00035 2.08859 R25 2.08823 0.00008 0.00036 0.00000 0.00036 2.08860 R26 2.09929 0.00006 0.00011 0.00005 0.00016 2.09944 R27 2.91642 0.00002 0.00005 -0.00006 -0.00002 2.91641 R28 2.09311 0.00008 0.00025 0.00005 0.00031 2.09342 R29 2.90918 0.00004 0.00013 -0.00007 0.00004 2.90923 R30 2.08804 0.00002 0.00005 0.00001 0.00006 2.08810 R31 2.09062 0.00003 0.00012 0.00001 0.00013 2.09075 R32 2.08658 0.00004 0.00013 -0.00003 0.00010 2.08668 A1 1.49294 0.00002 0.00003 0.00005 0.00008 1.49302 A2 2.11044 -0.00001 -0.00004 -0.00002 -0.00008 2.11035 A3 1.94961 -0.00002 -0.00001 -0.00023 -0.00023 1.94938 A4 1.95776 -0.00003 -0.00015 -0.00010 -0.00023 1.95753 A5 1.98653 -0.00001 -0.00021 0.00007 -0.00015 1.98638 A6 1.93085 0.00004 0.00028 0.00019 0.00047 1.93133 A7 1.49292 0.00002 0.00005 0.00004 0.00009 1.49301 A8 1.94975 -0.00001 -0.00010 -0.00023 -0.00032 1.94943 A9 2.11053 -0.00002 -0.00001 -0.00009 -0.00013 2.11040 A10 1.98667 -0.00001 -0.00029 0.00005 -0.00026 1.98641 A11 1.95749 -0.00002 -0.00007 0.00000 -0.00004 1.95745 A12 1.93079 0.00004 0.00030 0.00020 0.00051 1.93130 A13 1.64865 -0.00002 -0.00004 -0.00003 -0.00008 1.64857 A14 2.15141 0.00007 0.00054 0.00015 0.00072 2.15214 A15 2.46674 -0.00006 -0.00073 -0.00015 -0.00091 2.46583 A16 1.64868 -0.00003 -0.00004 -0.00005 -0.00009 1.64859 A17 2.15168 0.00006 0.00045 0.00009 0.00056 2.15225 A18 2.46619 -0.00003 -0.00057 -0.00004 -0.00064 2.46555 A19 1.94159 0.00004 0.00029 0.00022 0.00049 1.94208 A20 1.92888 0.00002 0.00002 0.00005 0.00005 1.92893 A21 1.88971 -0.00004 -0.00004 -0.00007 -0.00006 1.88965 A22 1.85075 -0.00002 -0.00007 -0.00019 -0.00025 1.85051 A23 1.92520 0.00001 0.00009 -0.00002 0.00006 1.92526 A24 1.92807 0.00000 -0.00030 0.00001 -0.00030 1.92777 A25 1.92892 0.00002 0.00004 0.00003 0.00004 1.92897 A26 1.94159 0.00004 0.00026 0.00023 0.00047 1.94206 A27 1.88962 -0.00004 -0.00002 -0.00002 0.00003 1.88965 A28 1.85074 -0.00002 -0.00005 -0.00021 -0.00025 1.85049 A29 1.92807 0.00000 -0.00036 0.00004 -0.00033 1.92774 A30 1.92527 0.00000 0.00012 -0.00007 0.00003 1.92529 A31 1.91571 0.00000 0.00018 -0.00014 0.00003 1.91573 A32 1.91040 -0.00001 -0.00015 0.00001 -0.00014 1.91026 A33 1.94987 -0.00001 -0.00003 0.00011 0.00011 1.94998 A34 1.85818 -0.00001 -0.00008 -0.00004 -0.00012 1.85805 A35 1.91791 0.00000 0.00002 -0.00002 -0.00001 1.91791 A36 1.90949 0.00001 0.00006 0.00008 0.00012 1.90962 A37 1.91351 0.00000 0.00003 -0.00001 0.00002 1.91353 A38 1.90044 0.00000 0.00015 -0.00009 0.00006 1.90049 A39 1.97719 0.00002 -0.00005 0.00023 0.00020 1.97739 A40 1.85585 0.00000 -0.00011 -0.00012 -0.00022 1.85563 A41 1.90955 0.00000 0.00013 -0.00007 0.00005 1.90960 A42 1.90332 -0.00001 -0.00015 0.00003 -0.00012 1.90320 A43 1.95407 0.00001 0.00014 0.00008 0.00027 1.95434 A44 1.92025 -0.00001 -0.00005 -0.00009 -0.00016 1.92009 A45 1.91401 0.00000 -0.00008 0.00014 0.00005 1.91405 A46 1.90668 0.00000 0.00016 -0.00011 0.00003 1.90671 A47 1.91602 -0.00001 -0.00028 0.00008 -0.00022 1.91580 A48 1.84993 0.00000 0.00011 -0.00011 0.00001 1.84994 A49 1.91401 0.00000 -0.00010 0.00017 0.00004 1.91406 A50 1.92027 -0.00001 -0.00005 -0.00014 -0.00021 1.92006 A51 1.95406 0.00001 0.00012 0.00012 0.00030 1.95437 A52 1.84982 0.00000 0.00018 -0.00011 0.00007 1.84989 A53 1.91604 0.00000 -0.00028 0.00010 -0.00019 1.91585 A54 1.90675 -0.00001 0.00014 -0.00016 -0.00004 1.90671 A55 1.90334 -0.00002 -0.00019 0.00002 -0.00016 1.90318 A56 1.97732 0.00002 -0.00007 0.00023 0.00019 1.97751 A57 1.90948 0.00000 0.00017 -0.00004 0.00011 1.90959 A58 1.90040 0.00000 0.00018 -0.00011 0.00006 1.90046 A59 1.85589 -0.00001 -0.00015 -0.00014 -0.00028 1.85562 A60 1.91342 0.00000 0.00005 0.00002 0.00006 1.91348 A61 1.94987 -0.00001 -0.00006 0.00014 0.00012 1.94999 A62 1.91042 -0.00001 -0.00016 0.00001 -0.00015 1.91026 A63 1.91570 0.00001 0.00020 -0.00013 0.00005 1.91575 A64 1.90948 0.00002 0.00008 0.00006 0.00012 1.90961 A65 1.91790 0.00001 0.00002 -0.00002 0.00000 1.91789 A66 1.85819 -0.00001 -0.00009 -0.00006 -0.00015 1.85805 D1 0.00002 0.00000 0.00002 -0.00015 -0.00013 -0.00011 D2 1.98789 -0.00001 -0.00028 -0.00011 -0.00040 1.98749 D3 -1.97598 0.00002 0.00007 -0.00016 -0.00011 -1.97610 D4 1.97634 -0.00002 -0.00015 -0.00024 -0.00037 1.97598 D5 -2.31897 -0.00003 -0.00045 -0.00020 -0.00064 -2.31961 D6 0.00034 0.00000 -0.00010 -0.00025 -0.00035 -0.00001 D7 -1.98770 0.00001 0.00024 -0.00022 0.00003 -1.98767 D8 0.00017 0.00000 -0.00006 -0.00018 -0.00024 -0.00007 D9 2.31948 0.00002 0.00029 -0.00023 0.00005 2.31953 D10 -0.00002 0.00000 -0.00002 0.00017 0.00015 0.00013 D11 2.98424 -0.00001 -0.00083 0.00012 -0.00071 2.98354 D12 -2.12324 0.00001 0.00004 0.00019 0.00024 -2.12300 D13 0.86102 0.00000 -0.00077 0.00014 -0.00061 0.86041 D14 1.95090 -0.00001 -0.00004 -0.00005 -0.00008 1.95082 D15 -1.34802 -0.00002 -0.00084 -0.00010 -0.00094 -1.34896 D16 -2.02699 0.00001 0.00181 -0.00063 0.00118 -2.02582 D17 0.09673 0.00001 0.00207 -0.00078 0.00129 0.09803 D18 2.12495 0.00000 0.00213 -0.00088 0.00124 2.12619 D19 -0.30949 0.00001 0.00172 -0.00064 0.00108 -0.30842 D20 1.81424 0.00001 0.00198 -0.00079 0.00120 1.81543 D21 -2.44074 0.00001 0.00204 -0.00090 0.00114 -2.43960 D22 1.92929 0.00000 0.00154 -0.00047 0.00107 1.93036 D23 -2.23017 0.00000 0.00180 -0.00062 0.00119 -2.22898 D24 -0.20195 0.00000 0.00186 -0.00072 0.00113 -0.20082 D25 -0.00002 0.00000 -0.00002 0.00017 0.00015 0.00013 D26 -2.98559 0.00002 0.00117 0.00036 0.00154 -2.98404 D27 -1.95110 0.00001 0.00009 0.00041 0.00048 -1.95062 D28 1.34652 0.00003 0.00128 0.00060 0.00188 1.34840 D29 2.12324 -0.00002 -0.00003 0.00009 0.00004 2.12328 D30 -0.86233 0.00001 0.00117 0.00028 0.00143 -0.86089 D31 -2.12301 -0.00001 -0.00261 0.00056 -0.00205 -2.12506 D32 -0.09492 -0.00001 -0.00249 0.00044 -0.00205 -0.09697 D33 2.02890 -0.00001 -0.00227 0.00023 -0.00204 2.02687 D34 2.44284 -0.00001 -0.00263 0.00056 -0.00207 2.44078 D35 -1.81225 -0.00001 -0.00250 0.00044 -0.00207 -1.81432 D36 0.31157 -0.00001 -0.00228 0.00023 -0.00206 0.30951 D37 0.20415 0.00000 -0.00243 0.00033 -0.00210 0.20204 D38 2.23224 0.00000 -0.00230 0.00021 -0.00210 2.23013 D39 -1.92713 -0.00001 -0.00208 0.00000 -0.00209 -1.92922 D40 0.00002 0.00000 0.00002 -0.00018 -0.00015 -0.00013 D41 -2.93051 -0.00001 0.00090 -0.00014 0.00075 -2.92976 D42 2.93213 0.00000 -0.00134 -0.00037 -0.00169 2.93043 D43 0.00160 -0.00001 -0.00046 -0.00033 -0.00079 0.00081 D44 2.45700 -0.00002 0.00019 -0.00027 -0.00007 2.45693 D45 -1.77510 0.00000 0.00032 -0.00037 -0.00006 -1.77516 D46 0.34313 0.00000 0.00062 -0.00033 0.00029 0.34342 D47 -0.43401 0.00000 0.00192 -0.00001 0.00191 -0.43210 D48 1.61707 0.00001 0.00204 -0.00011 0.00192 1.61899 D49 -2.54789 0.00001 0.00234 -0.00007 0.00227 -2.54562 D50 1.77494 0.00000 -0.00038 0.00028 -0.00010 1.77485 D51 -2.45716 0.00001 -0.00027 0.00021 -0.00007 -2.45723 D52 -0.34326 0.00000 -0.00065 0.00021 -0.00044 -0.34370 D53 -1.61917 0.00000 -0.00151 0.00022 -0.00129 -1.62045 D54 0.43191 0.00001 -0.00140 0.00015 -0.00125 0.43066 D55 2.54582 -0.00001 -0.00178 0.00015 -0.00163 2.54419 D56 -2.75374 0.00001 0.00078 -0.00001 0.00077 -2.75297 D57 1.49597 0.00002 0.00086 0.00011 0.00098 1.49695 D58 -0.62173 0.00001 0.00091 -0.00007 0.00085 -0.62088 D59 1.40115 -0.00002 0.00039 -0.00023 0.00016 1.40131 D60 -0.63232 -0.00001 0.00048 -0.00010 0.00037 -0.63195 D61 -2.75002 -0.00001 0.00053 -0.00028 0.00024 -2.74978 D62 -0.63934 0.00000 0.00060 0.00001 0.00061 -0.63873 D63 -2.67282 0.00001 0.00068 0.00013 0.00082 -2.67199 D64 1.49267 0.00001 0.00073 -0.00005 0.00069 1.49337 D65 0.62232 -0.00001 -0.00105 -0.00003 -0.00108 0.62124 D66 -1.49538 -0.00001 -0.00100 -0.00020 -0.00121 -1.49659 D67 2.75430 0.00000 -0.00091 -0.00006 -0.00097 2.75333 D68 -1.49208 -0.00001 -0.00087 -0.00008 -0.00095 -1.49303 D69 2.67341 -0.00001 -0.00082 -0.00025 -0.00108 2.67232 D70 0.63990 0.00000 -0.00073 -0.00010 -0.00084 0.63906 D71 2.75059 0.00001 -0.00066 0.00019 -0.00046 2.75013 D72 0.63290 0.00001 -0.00062 0.00002 -0.00059 0.63230 D73 -1.40061 0.00002 -0.00053 0.00017 -0.00035 -1.40096 D74 -3.00607 0.00000 0.00005 -0.00037 -0.00031 -3.00638 D75 -0.98232 -0.00001 0.00002 -0.00056 -0.00053 -0.98284 D76 1.13865 -0.00001 -0.00010 -0.00043 -0.00052 1.13813 D77 -0.87533 0.00001 0.00027 -0.00048 -0.00021 -0.87554 D78 1.14843 0.00000 0.00024 -0.00067 -0.00043 1.14800 D79 -3.01379 -0.00001 0.00012 -0.00055 -0.00041 -3.01421 D80 1.15889 0.00001 0.00022 -0.00050 -0.00029 1.15860 D81 -3.10053 0.00000 0.00019 -0.00070 -0.00051 -3.10104 D82 -0.97957 0.00000 0.00007 -0.00057 -0.00050 -0.98007 D83 -0.59309 0.00001 -0.00133 0.00081 -0.00052 -0.59361 D84 -2.72459 0.00001 -0.00147 0.00095 -0.00053 -2.72512 D85 1.53700 0.00001 -0.00153 0.00110 -0.00043 1.53657 D86 -2.73375 -0.00001 -0.00142 0.00071 -0.00071 -2.73446 D87 1.41793 0.00000 -0.00156 0.00085 -0.00072 1.41721 D88 -0.60366 0.00000 -0.00162 0.00100 -0.00062 -0.60428 D89 1.52625 0.00001 -0.00128 0.00087 -0.00040 1.52585 D90 -0.60525 0.00001 -0.00142 0.00101 -0.00041 -0.60566 D91 -2.62684 0.00001 -0.00148 0.00116 -0.00031 -2.62715 D92 -1.52804 -0.00001 0.00172 -0.00059 0.00113 -1.52691 D93 0.59137 -0.00001 0.00177 -0.00056 0.00121 0.59258 D94 2.73194 0.00001 0.00191 -0.00041 0.00150 2.73344 D95 2.62503 -0.00001 0.00197 -0.00096 0.00101 2.62604 D96 -1.53875 -0.00001 0.00202 -0.00093 0.00109 -1.53766 D97 0.60183 0.00000 0.00216 -0.00078 0.00137 0.60320 D98 0.60353 -0.00001 0.00184 -0.00079 0.00105 0.60458 D99 2.72294 -0.00001 0.00188 -0.00076 0.00113 2.72406 D100 -1.41967 0.00000 0.00202 -0.00061 0.00141 -1.41826 D101 -1.13836 0.00002 0.00005 0.00049 0.00052 -1.13785 D102 0.97987 0.00001 -0.00014 0.00064 0.00049 0.98036 D103 3.01410 0.00001 -0.00019 0.00059 0.00038 3.01448 D104 0.98269 0.00001 -0.00011 0.00059 0.00047 0.98316 D105 3.10093 0.00000 -0.00030 0.00073 0.00044 3.10137 D106 -1.14804 0.00000 -0.00035 0.00068 0.00034 -1.14770 D107 3.00643 0.00000 -0.00016 0.00038 0.00020 3.00664 D108 -1.15852 -0.00001 -0.00035 0.00052 0.00017 -1.15834 D109 0.87571 -0.00001 -0.00040 0.00047 0.00007 0.87577 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.007043 0.001800 NO RMS Displacement 0.001651 0.001200 NO Predicted change in Energy=-4.248670D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785741 -0.643219 -0.993403 2 6 0 -0.796615 -0.636322 -0.989265 3 6 0 -0.669552 0.810329 -0.485976 4 6 0 0.673946 0.804510 -0.489656 5 1 0 -1.207421 -0.718409 -2.009761 6 6 0 1.826973 1.586371 -0.013922 7 1 0 2.173641 2.301793 -0.785859 8 1 0 1.544809 2.198658 0.866182 9 6 0 -1.813407 1.602247 -0.004754 10 1 0 -1.521840 2.211719 0.874249 11 1 0 -2.157190 2.320988 -0.774895 12 6 0 2.961205 0.602415 0.353764 13 1 0 3.657778 1.083644 1.062647 14 1 0 3.550416 0.364381 -0.551904 15 6 0 2.410709 -0.699830 0.962964 16 1 0 3.246956 -1.316214 1.339422 17 1 0 1.788048 -0.448432 1.844046 18 6 0 1.568180 -1.529227 -0.028976 19 1 0 0.870862 -2.181519 0.538948 20 1 0 2.225637 -2.210193 -0.599570 21 1 0 1.190425 -0.728939 -2.016050 22 6 0 -1.581752 -1.515485 -0.020768 23 1 0 -2.247248 -2.191470 -0.587966 24 1 0 -0.887098 -2.173078 0.544297 25 6 0 -2.413011 -0.678819 0.974603 26 1 0 -1.784624 -0.432959 1.853170 27 6 0 -2.954657 0.628274 0.367828 28 1 0 -3.549869 0.395490 -0.535280 29 1 0 -3.253076 -1.287923 1.354417 30 1 0 -3.643895 1.115553 1.079740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582377 0.000000 3 C 2.118528 1.536959 0.000000 4 C 1.536938 2.118527 1.343516 0.000000 5 H 2.238601 1.103137 2.224469 2.858241 0.000000 6 C 2.648513 3.574196 2.656636 1.472108 4.301504 7 H 3.262275 4.182860 3.224615 2.139785 4.695864 8 H 3.480015 4.118502 2.942649 2.130809 4.935088 9 C 3.574230 2.648456 1.472112 2.656772 3.126135 10 H 4.118705 3.479939 2.130845 2.943119 4.123351 11 H 4.182717 3.262331 2.139774 3.224345 3.415390 12 C 2.845893 4.178446 3.732397 2.446171 4.970741 13 H 3.931666 5.197139 4.604207 3.375028 6.029697 14 H 2.975502 4.482118 4.243978 2.910613 5.092622 15 C 2.543835 3.755285 3.723979 2.718362 4.682767 16 H 3.457249 4.715454 4.815942 3.803075 5.604986 17 H 3.015573 3.839719 3.612933 2.873544 4.888512 18 C 1.525562 2.704014 3.269528 2.541301 3.504982 19 H 2.172950 2.739261 3.517741 3.164360 3.599426 20 H 2.164211 3.429715 4.185520 3.392383 3.999993 21 H 1.103142 2.238569 2.858318 2.224431 2.397877 22 C 2.704050 1.525566 2.541247 3.269619 2.175212 23 H 3.429356 2.164223 3.392687 4.185563 2.296225 24 H 2.739229 2.172929 3.163781 3.517378 2.956667 25 C 3.755840 2.543879 2.718548 3.724732 3.218920 26 H 3.841089 3.016116 2.874153 3.614517 3.916233 27 C 4.178544 2.845707 2.446187 3.732707 3.243350 28 H 4.481775 2.975087 2.910455 4.243818 2.983610 29 H 4.715924 3.457112 3.803197 4.816677 3.978284 30 H 5.197392 3.931520 3.375107 4.604727 4.341065 6 7 8 9 10 6 C 0.000000 7 H 1.108104 0.000000 8 H 1.108645 1.770680 0.000000 9 C 3.640426 4.122626 3.520205 0.000000 10 H 3.520576 4.052241 3.066687 1.108654 0.000000 11 H 4.122172 4.330888 4.051283 1.108104 1.770674 12 C 1.545913 2.192461 2.194708 4.891331 4.791499 13 H 2.182563 2.665243 2.397185 5.598407 5.304384 14 H 2.180124 2.388265 3.065616 5.531933 5.583400 15 C 2.553776 3.482000 3.026612 4.907055 4.893867 16 H 3.503269 4.331143 3.933902 5.994289 5.950135 17 H 2.755719 3.824765 2.832396 4.538042 4.355716 18 C 3.126364 3.951730 3.833925 4.608888 4.935455 19 H 3.926425 4.853085 4.443786 4.670952 5.013780 20 H 3.862100 4.516130 4.695735 5.585909 5.980722 21 H 3.126399 3.415468 4.123551 4.301481 4.935350 22 C 4.608792 5.409247 4.935273 3.126367 3.833626 23 H 5.585776 6.306571 5.980590 3.862725 4.695994 24 H 4.670251 5.582285 5.012968 3.925886 4.442770 25 C 4.907722 5.746360 4.894483 2.553806 3.026461 26 H 4.539533 5.487368 4.357140 2.755862 2.832254 27 C 4.891592 5.516440 4.791624 1.545928 2.194704 28 H 5.531767 6.037827 5.583122 2.180143 3.065675 29 H 5.995066 6.849533 5.950993 3.503295 3.933857 30 H 5.598943 6.223452 5.304844 2.182587 2.397274 11 12 13 14 15 11 H 0.000000 12 C 5.515917 0.000000 13 H 6.222656 1.104224 0.000000 14 H 6.037782 1.106375 1.770774 0.000000 15 C 5.745538 1.539484 2.178509 2.174006 0.000000 16 H 6.848677 2.175847 2.450449 2.548255 1.104970 17 H 5.485749 2.168299 2.540421 3.083373 1.107797 18 C 5.409153 2.575054 3.519255 2.790783 1.543275 19 H 5.582818 3.486275 4.324633 3.853774 2.178605 20 H 6.306466 3.059521 3.957696 2.895815 2.181046 21 H 4.695641 3.244099 4.341850 2.984733 3.219388 22 C 3.952007 5.026354 5.948272 5.491371 4.191989 23 H 4.517226 5.985034 6.951276 6.336133 5.130978 24 H 4.852838 4.748589 5.615232 5.227991 3.636107 25 C 3.482102 5.559604 6.322066 6.243473 4.823780 26 H 3.824887 5.083612 5.704801 5.906165 4.297035 27 C 2.192499 5.915936 6.664416 6.575069 5.559245 28 H 2.388412 6.574747 7.414655 7.100373 6.242832 29 H 4.331187 6.572060 7.312275 7.256147 5.707674 30 H 2.665152 6.664661 7.301763 7.415163 6.321984 16 17 18 19 20 16 H 0.000000 17 H 1.770905 0.000000 18 C 2.176276 2.173631 0.000000 19 H 2.652420 2.355441 1.110979 0.000000 20 H 2.366850 3.044100 1.105234 1.769876 0.000000 21 H 3.979121 3.916143 2.175229 2.956370 2.296126 22 C 5.020582 3.996459 3.149973 2.602345 3.913290 23 H 5.887883 5.023592 3.912611 3.315516 4.472939 24 H 4.296142 3.438045 2.602225 1.757988 3.316463 25 C 5.707415 4.296266 4.192880 3.637544 5.132269 26 H 5.134284 3.572717 3.998196 3.440384 5.025603 27 C 6.571532 5.082496 5.026761 4.749612 5.985666 28 H 7.255430 5.904808 5.491385 5.228557 6.336418 29 H 6.500110 5.133946 5.021604 4.297716 5.889392 30 H 7.311960 5.704053 5.948936 5.616598 6.952128 21 22 23 24 25 21 H 0.000000 22 C 3.504963 0.000000 23 H 3.999501 1.105239 0.000000 24 H 3.599585 1.110978 1.769849 0.000000 25 C 4.683083 1.543297 2.181103 2.178620 0.000000 26 H 4.889722 2.173629 3.043933 2.355147 1.107790 27 C 4.970574 2.575185 3.060217 3.486190 1.539497 28 H 5.091896 2.791063 2.896888 3.854008 2.174013 29 H 5.605105 2.176290 2.366630 2.652856 1.104977 30 H 6.029653 3.519363 3.958317 4.324549 2.178509 26 27 28 29 30 26 H 0.000000 27 C 2.168280 0.000000 28 H 3.083361 1.106377 0.000000 29 H 1.770895 2.175827 2.548121 0.000000 30 H 2.540271 1.104223 1.770769 2.450487 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791224 -0.616320 -1.022370 2 6 0 -0.791153 -0.616322 -1.022135 3 6 0 -0.671635 0.817112 -0.480631 4 6 0 0.671881 0.817155 -0.480996 5 1 0 -1.199079 -0.673281 -2.045495 6 6 0 1.820314 1.591162 0.018119 7 1 0 2.165765 2.328135 -0.733830 8 1 0 1.533314 2.178854 0.913298 9 6 0 -1.820113 1.591174 0.018308 10 1 0 -1.533373 2.178542 0.913792 11 1 0 -2.165123 2.328457 -0.733541 12 6 0 2.957911 0.602743 0.362714 13 1 0 3.650631 1.068130 1.085809 14 1 0 3.550386 0.391161 -0.547380 15 6 0 2.411592 -0.717436 0.936017 16 1 0 3.249585 -1.339923 1.298284 17 1 0 1.785670 -0.491991 1.821799 18 6 0 1.575133 -1.524042 -0.079573 19 1 0 0.879265 -2.194042 0.469190 20 1 0 2.236956 -2.186926 -0.666188 21 1 0 1.198798 -0.673355 -2.045870 22 6 0 -1.574839 -1.524033 -0.079135 23 1 0 -2.235983 -2.187703 -0.665638 24 1 0 -0.878723 -2.193287 0.470223 25 6 0 -2.412188 -0.717432 0.935757 26 1 0 -1.787047 -0.492089 1.822107 27 6 0 -2.958025 0.602845 0.362187 28 1 0 -3.549987 0.391362 -0.548266 29 1 0 -3.250525 -1.339921 1.297244 30 1 0 -3.651133 1.068255 1.084893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7386375 0.7181433 0.6064044 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 420.3070040936 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\jd2615\Desktop\TS\Tasks\E1\E1_min+pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000143 -0.000005 0.000035 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108344247936E-01 A.U. after 9 cycles NFock= 8 Conv=0.69D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027751 -0.000005967 -0.000018529 2 6 -0.000035774 0.000000674 0.000008600 3 6 -0.000043619 -0.000004172 -0.000021579 4 6 0.000023934 -0.000005297 0.000040606 5 1 0.000001871 0.000005497 -0.000001927 6 6 -0.000001522 0.000004938 -0.000024003 7 1 -0.000006281 -0.000001846 0.000014946 8 1 -0.000004316 0.000010807 -0.000002995 9 6 0.000007041 -0.000005024 -0.000004601 10 1 0.000006182 0.000007549 -0.000006575 11 1 0.000004637 -0.000004387 0.000014848 12 6 -0.000013228 -0.000012589 0.000004617 13 1 0.000005420 0.000002159 0.000002698 14 1 0.000000503 0.000000163 0.000000713 15 6 -0.000002753 0.000003518 -0.000025332 16 1 0.000005080 -0.000002596 0.000003920 17 1 0.000001604 0.000001383 0.000009378 18 6 0.000028491 0.000026286 -0.000004819 19 1 -0.000012661 -0.000018995 0.000010329 20 1 -0.000007373 -0.000005147 0.000005972 21 1 0.000000667 0.000002810 -0.000000333 22 6 -0.000029811 0.000027999 -0.000009607 23 1 0.000006840 0.000000523 0.000008536 24 1 0.000012209 -0.000020498 0.000012386 25 6 0.000003025 0.000004491 -0.000031757 26 1 0.000001154 0.000002201 0.000010519 27 6 0.000025089 -0.000016176 -0.000002169 28 1 0.000001607 0.000000995 0.000000872 29 1 -0.000002007 -0.000002367 0.000002524 30 1 -0.000003760 0.000003067 0.000002761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043619 RMS 0.000013692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033115 RMS 0.000006004 Search for a local minimum. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -5.75D-07 DEPred=-4.25D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.10D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00287 0.00378 0.00488 0.00681 Eigenvalues --- 0.00926 0.01393 0.02010 0.02213 0.02434 Eigenvalues --- 0.02518 0.02791 0.03155 0.03778 0.03784 Eigenvalues --- 0.04043 0.04136 0.04607 0.04638 0.04785 Eigenvalues --- 0.04856 0.05071 0.05205 0.05392 0.05503 Eigenvalues --- 0.05868 0.05938 0.06624 0.06966 0.07221 Eigenvalues --- 0.07460 0.08127 0.08168 0.08188 0.08350 Eigenvalues --- 0.08386 0.08465 0.08577 0.08667 0.08831 Eigenvalues --- 0.09094 0.09123 0.10697 0.11815 0.12062 Eigenvalues --- 0.12186 0.12255 0.17984 0.18408 0.18949 Eigenvalues --- 0.19584 0.21648 0.24122 0.24704 0.25048 Eigenvalues --- 0.26064 0.26526 0.27004 0.27510 0.27716 Eigenvalues --- 0.27877 0.29366 0.31167 0.32428 0.33074 Eigenvalues --- 0.33331 0.33789 0.33836 0.33849 0.33863 Eigenvalues --- 0.33868 0.33881 0.33933 0.33982 0.34027 Eigenvalues --- 0.34055 0.34084 0.34140 0.34186 0.34582 Eigenvalues --- 0.34759 0.35264 0.42929 0.53099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.60759569D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07971 -0.04059 -0.06182 0.04235 -0.01966 Iteration 1 RMS(Cart)= 0.00041018 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99026 0.00003 0.00000 0.00013 0.00012 2.99038 R2 2.90439 0.00000 0.00001 -0.00001 0.00000 2.90439 R3 2.88289 0.00001 0.00000 0.00000 0.00000 2.88289 R4 2.08464 0.00000 0.00001 0.00000 0.00001 2.08465 R5 2.90443 -0.00001 0.00000 -0.00004 -0.00004 2.90439 R6 2.08463 0.00000 0.00002 0.00000 0.00002 2.08465 R7 2.88290 0.00000 0.00000 -0.00003 -0.00003 2.88287 R8 2.53888 0.00001 0.00002 0.00000 0.00002 2.53890 R9 2.78189 -0.00003 -0.00002 -0.00006 -0.00008 2.78181 R10 2.78188 -0.00001 -0.00001 -0.00003 -0.00004 2.78184 R11 2.09401 -0.00001 -0.00002 -0.00003 -0.00005 2.09396 R12 2.09504 0.00000 0.00004 0.00001 0.00005 2.09509 R13 2.92135 0.00001 -0.00001 0.00001 0.00000 2.92135 R14 2.09505 0.00000 0.00004 0.00000 0.00005 2.09510 R15 2.09401 -0.00001 -0.00002 -0.00003 -0.00005 2.09396 R16 2.92138 -0.00001 -0.00001 -0.00005 -0.00006 2.92132 R17 2.08668 0.00001 -0.00001 0.00003 0.00002 2.08671 R18 2.09075 0.00000 0.00001 0.00000 0.00001 2.09075 R19 2.90920 -0.00001 -0.00005 0.00003 -0.00002 2.90918 R20 2.08809 0.00001 0.00000 0.00003 0.00003 2.08812 R21 2.09343 0.00001 0.00001 0.00003 0.00003 2.09347 R22 2.91637 0.00000 -0.00002 0.00001 -0.00001 2.91636 R23 2.09945 0.00002 0.00001 0.00008 0.00009 2.09953 R24 2.08859 0.00000 0.00003 -0.00002 0.00001 2.08860 R25 2.08860 -0.00001 0.00002 -0.00003 -0.00001 2.08859 R26 2.09944 0.00003 0.00001 0.00009 0.00009 2.09954 R27 2.91641 -0.00002 -0.00003 -0.00002 -0.00005 2.91635 R28 2.09342 0.00001 0.00001 0.00004 0.00005 2.09347 R29 2.90923 -0.00002 -0.00007 0.00002 -0.00004 2.90918 R30 2.08810 0.00000 -0.00001 0.00002 0.00002 2.08812 R31 2.09075 0.00000 0.00001 0.00000 0.00000 2.09075 R32 2.08668 0.00001 -0.00001 0.00004 0.00002 2.08670 A1 1.49302 0.00000 0.00000 -0.00003 -0.00003 1.49299 A2 2.11035 0.00000 0.00002 0.00001 0.00003 2.11039 A3 1.94938 0.00000 -0.00002 0.00003 0.00001 1.94939 A4 1.95753 0.00000 -0.00002 -0.00004 -0.00007 1.95746 A5 1.98638 0.00000 -0.00002 -0.00001 -0.00003 1.98635 A6 1.93133 0.00000 0.00003 0.00003 0.00005 1.93138 A7 1.49301 0.00000 0.00000 -0.00002 -0.00001 1.49300 A8 1.94943 0.00000 -0.00003 -0.00001 -0.00003 1.94939 A9 2.11040 0.00000 0.00002 0.00002 0.00005 2.11045 A10 1.98641 0.00000 -0.00003 -0.00005 -0.00008 1.98633 A11 1.95745 0.00000 0.00000 0.00000 -0.00001 1.95743 A12 1.93130 0.00000 0.00003 0.00003 0.00006 1.93136 A13 1.64857 0.00001 0.00000 0.00003 0.00002 1.64860 A14 2.15214 0.00001 0.00004 0.00006 0.00009 2.15223 A15 2.46583 -0.00002 -0.00006 -0.00009 -0.00015 2.46569 A16 1.64859 0.00000 -0.00001 0.00002 0.00001 1.64860 A17 2.15225 0.00001 0.00004 0.00004 0.00007 2.15232 A18 2.46555 -0.00001 -0.00004 -0.00001 -0.00004 2.46551 A19 1.94208 0.00000 0.00005 0.00001 0.00007 1.94215 A20 1.92893 0.00000 -0.00002 0.00000 -0.00001 1.92892 A21 1.88965 -0.00001 -0.00001 -0.00003 -0.00005 1.88961 A22 1.85051 -0.00001 -0.00002 -0.00008 -0.00010 1.85041 A23 1.92526 0.00000 0.00002 0.00001 0.00003 1.92529 A24 1.92777 0.00001 -0.00002 0.00008 0.00006 1.92784 A25 1.92897 0.00000 -0.00003 -0.00001 -0.00004 1.92893 A26 1.94206 0.00000 0.00005 0.00003 0.00009 1.94215 A27 1.88965 -0.00001 -0.00001 -0.00005 -0.00007 1.88958 A28 1.85049 -0.00001 -0.00001 -0.00006 -0.00008 1.85041 A29 1.92774 0.00001 -0.00002 0.00009 0.00006 1.92781 A30 1.92529 0.00000 0.00003 0.00001 0.00004 1.92533 A31 1.91573 0.00000 0.00000 0.00002 0.00002 1.91575 A32 1.91026 0.00000 0.00002 -0.00005 -0.00004 1.91022 A33 1.94998 0.00001 0.00000 0.00005 0.00004 1.95002 A34 1.85805 0.00000 0.00000 -0.00003 -0.00003 1.85802 A35 1.91791 0.00000 -0.00002 0.00003 0.00001 1.91792 A36 1.90962 0.00000 0.00000 -0.00002 -0.00001 1.90960 A37 1.91353 0.00000 -0.00002 -0.00001 -0.00003 1.91350 A38 1.90049 -0.00001 -0.00002 -0.00001 -0.00002 1.90047 A39 1.97739 0.00001 0.00004 0.00006 0.00009 1.97748 A40 1.85563 0.00000 -0.00001 -0.00005 -0.00007 1.85556 A41 1.90960 0.00000 0.00000 -0.00001 -0.00001 1.90959 A42 1.90320 0.00000 0.00000 0.00002 0.00002 1.90322 A43 1.95434 0.00000 0.00003 0.00003 0.00005 1.95439 A44 1.92009 0.00000 -0.00002 0.00000 -0.00001 1.92008 A45 1.91405 0.00000 0.00002 0.00000 0.00002 1.91408 A46 1.90671 0.00000 -0.00003 0.00003 0.00000 1.90671 A47 1.91580 0.00000 -0.00001 0.00002 0.00002 1.91582 A48 1.84994 0.00000 0.00000 -0.00009 -0.00009 1.84985 A49 1.91406 0.00000 0.00003 0.00000 0.00003 1.91409 A50 1.92006 0.00001 -0.00002 0.00003 0.00002 1.92008 A51 1.95437 -0.00001 0.00003 -0.00002 0.00001 1.95437 A52 1.84989 0.00000 0.00001 -0.00007 -0.00006 1.84983 A53 1.91585 0.00000 -0.00001 0.00001 0.00000 1.91584 A54 1.90671 0.00000 -0.00004 0.00004 0.00000 1.90671 A55 1.90318 0.00000 0.00000 0.00003 0.00002 1.90320 A56 1.97751 0.00000 0.00004 0.00002 0.00005 1.97756 A57 1.90959 0.00000 0.00000 -0.00002 -0.00002 1.90957 A58 1.90046 -0.00001 -0.00002 0.00002 0.00000 1.90046 A59 1.85562 0.00000 -0.00001 -0.00004 -0.00005 1.85556 A60 1.91348 0.00000 -0.00001 0.00000 -0.00001 1.91347 A61 1.94999 0.00001 -0.00001 0.00003 0.00002 1.95001 A62 1.91026 0.00000 0.00003 -0.00007 -0.00004 1.91023 A63 1.91575 0.00000 0.00001 0.00000 0.00001 1.91575 A64 1.90961 0.00000 0.00000 0.00000 0.00001 1.90961 A65 1.91789 0.00000 -0.00003 0.00004 0.00002 1.91791 A66 1.85805 0.00000 0.00000 -0.00001 -0.00002 1.85803 D1 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00001 D2 1.98749 0.00000 -0.00004 0.00004 0.00001 1.98750 D3 -1.97610 0.00000 0.00000 0.00011 0.00012 -1.97598 D4 1.97598 0.00000 -0.00002 0.00004 0.00001 1.97599 D5 -2.31961 -0.00001 -0.00006 -0.00002 -0.00008 -2.31969 D6 -0.00001 0.00000 -0.00002 0.00005 0.00002 0.00002 D7 -1.98767 0.00000 0.00002 0.00012 0.00014 -1.98753 D8 -0.00007 0.00000 -0.00002 0.00006 0.00005 -0.00003 D9 2.31953 0.00000 0.00002 0.00013 0.00015 2.31968 D10 0.00013 0.00000 0.00000 -0.00012 -0.00012 0.00001 D11 2.98354 0.00000 -0.00003 0.00012 0.00008 2.98362 D12 -2.12300 0.00000 -0.00002 -0.00011 -0.00013 -2.12313 D13 0.86041 0.00000 -0.00005 0.00012 0.00007 0.86048 D14 1.95082 0.00000 -0.00002 -0.00010 -0.00012 1.95070 D15 -1.34896 0.00000 -0.00005 0.00013 0.00008 -1.34888 D16 -2.02582 0.00001 -0.00024 -0.00018 -0.00043 -2.02625 D17 0.09803 0.00001 -0.00028 -0.00013 -0.00040 0.09762 D18 2.12619 0.00000 -0.00028 -0.00023 -0.00051 2.12568 D19 -0.30842 0.00000 -0.00025 -0.00024 -0.00049 -0.30891 D20 1.81543 0.00000 -0.00028 -0.00019 -0.00047 1.81496 D21 -2.43960 0.00000 -0.00028 -0.00029 -0.00057 -2.44016 D22 1.93036 0.00000 -0.00027 -0.00027 -0.00054 1.92982 D23 -2.22898 0.00000 -0.00030 -0.00021 -0.00051 -2.22949 D24 -0.20082 0.00000 -0.00030 -0.00032 -0.00062 -0.20144 D25 0.00013 0.00000 0.00000 -0.00012 -0.00012 0.00001 D26 -2.98404 0.00000 0.00008 -0.00005 0.00003 -2.98402 D27 -1.95062 0.00000 0.00003 -0.00010 -0.00007 -1.95069 D28 1.34840 0.00000 0.00011 -0.00003 0.00008 1.34847 D29 2.12328 0.00000 0.00003 -0.00010 -0.00007 2.12320 D30 -0.86089 0.00000 0.00010 -0.00003 0.00007 -0.86082 D31 -2.12506 0.00000 0.00028 0.00007 0.00035 -2.12470 D32 -0.09697 0.00000 0.00030 0.00001 0.00031 -0.09666 D33 2.02687 -0.00001 0.00025 0.00008 0.00033 2.02720 D34 2.44078 0.00000 0.00027 0.00009 0.00035 2.44113 D35 -1.81432 0.00000 0.00028 0.00003 0.00031 -1.81401 D36 0.30951 0.00000 0.00024 0.00009 0.00033 0.30984 D37 0.20204 0.00000 0.00029 0.00013 0.00042 0.20247 D38 2.23013 0.00000 0.00031 0.00007 0.00038 2.23051 D39 -1.92922 0.00000 0.00026 0.00013 0.00040 -1.92882 D40 -0.00013 0.00000 0.00000 0.00012 0.00012 -0.00001 D41 -2.92976 0.00000 0.00003 -0.00020 -0.00017 -2.92993 D42 2.93043 0.00000 -0.00008 0.00006 -0.00002 2.93041 D43 0.00081 0.00000 -0.00005 -0.00026 -0.00032 0.00049 D44 2.45693 0.00000 -0.00042 0.00001 -0.00041 2.45652 D45 -1.77516 0.00000 -0.00042 -0.00005 -0.00047 -1.77563 D46 0.34342 0.00000 -0.00036 -0.00006 -0.00042 0.34300 D47 -0.43210 0.00000 -0.00031 0.00009 -0.00022 -0.43232 D48 1.61899 0.00000 -0.00031 0.00003 -0.00028 1.61871 D49 -2.54562 0.00000 -0.00025 0.00002 -0.00023 -2.54584 D50 1.77485 0.00000 0.00034 0.00001 0.00035 1.77519 D51 -2.45723 -0.00001 0.00034 -0.00009 0.00025 -2.45698 D52 -0.34370 0.00000 0.00029 0.00000 0.00029 -0.34341 D53 -1.62045 0.00001 0.00030 0.00039 0.00069 -1.61976 D54 0.43066 0.00000 0.00030 0.00030 0.00060 0.43125 D55 2.54419 0.00001 0.00025 0.00039 0.00063 2.54482 D56 -2.75297 0.00000 -0.00023 -0.00007 -0.00030 -2.75327 D57 1.49695 0.00000 -0.00023 -0.00002 -0.00025 1.49670 D58 -0.62088 0.00000 -0.00025 0.00001 -0.00024 -0.62112 D59 1.40131 0.00000 -0.00029 -0.00008 -0.00037 1.40094 D60 -0.63195 0.00000 -0.00030 -0.00002 -0.00033 -0.63228 D61 -2.74978 0.00000 -0.00032 0.00000 -0.00031 -2.75009 D62 -0.63873 0.00000 -0.00027 -0.00003 -0.00031 -0.63904 D63 -2.67199 0.00000 -0.00028 0.00002 -0.00026 -2.67225 D64 1.49337 0.00000 -0.00030 0.00005 -0.00025 1.49312 D65 0.62124 0.00000 0.00030 0.00006 0.00035 0.62159 D66 -1.49659 0.00000 0.00028 0.00007 0.00036 -1.49623 D67 2.75333 0.00000 0.00026 0.00013 0.00039 2.75372 D68 -1.49303 0.00000 0.00036 0.00005 0.00041 -1.49263 D69 2.67232 0.00000 0.00034 0.00007 0.00041 2.67273 D70 0.63906 0.00000 0.00032 0.00012 0.00045 0.63951 D71 2.75013 0.00000 0.00037 0.00007 0.00044 2.75057 D72 0.63230 0.00000 0.00036 0.00008 0.00044 0.63274 D73 -1.40096 0.00000 0.00034 0.00014 0.00048 -1.40048 D74 -3.00638 0.00000 -0.00001 -0.00016 -0.00017 -3.00655 D75 -0.98284 0.00000 -0.00004 -0.00023 -0.00028 -0.98312 D76 1.13813 0.00000 -0.00002 -0.00018 -0.00020 1.13793 D77 -0.87554 0.00000 -0.00002 -0.00009 -0.00011 -0.87564 D78 1.14800 0.00000 -0.00005 -0.00016 -0.00021 1.14779 D79 -3.01421 0.00000 -0.00004 -0.00010 -0.00014 -3.01435 D80 1.15860 0.00000 -0.00003 -0.00011 -0.00014 1.15846 D81 -3.10104 0.00000 -0.00007 -0.00018 -0.00025 -3.10129 D82 -0.98007 0.00000 -0.00005 -0.00013 -0.00018 -0.98024 D83 -0.59361 0.00000 0.00029 0.00030 0.00059 -0.59302 D84 -2.72512 0.00000 0.00031 0.00026 0.00057 -2.72455 D85 1.53657 0.00001 0.00034 0.00033 0.00067 1.53724 D86 -2.73446 0.00000 0.00028 0.00028 0.00056 -2.73390 D87 1.41721 0.00000 0.00031 0.00024 0.00055 1.41776 D88 -0.60428 0.00000 0.00033 0.00032 0.00064 -0.60363 D89 1.52585 0.00000 0.00030 0.00034 0.00064 1.52649 D90 -0.60566 0.00000 0.00032 0.00030 0.00062 -0.60504 D91 -2.62715 0.00000 0.00034 0.00038 0.00072 -2.62643 D92 -1.52691 0.00000 -0.00028 -0.00019 -0.00047 -1.52738 D93 0.59258 0.00000 -0.00029 -0.00014 -0.00042 0.59216 D94 2.73344 0.00000 -0.00027 -0.00014 -0.00041 2.73303 D95 2.62604 0.00000 -0.00034 -0.00018 -0.00051 2.62553 D96 -1.53766 0.00000 -0.00034 -0.00013 -0.00047 -1.53813 D97 0.60320 0.00000 -0.00032 -0.00013 -0.00045 0.60275 D98 0.60458 0.00000 -0.00031 -0.00013 -0.00044 0.60414 D99 2.72406 0.00000 -0.00032 -0.00007 -0.00039 2.72367 D100 -1.41826 0.00000 -0.00030 -0.00008 -0.00038 -1.41864 D101 -1.13785 0.00000 0.00000 0.00003 0.00004 -1.13781 D102 0.98036 0.00000 0.00004 -0.00003 0.00001 0.98037 D103 3.01448 0.00000 0.00002 -0.00002 0.00000 3.01448 D104 0.98316 0.00000 0.00001 0.00009 0.00010 0.98326 D105 3.10137 0.00000 0.00004 0.00003 0.00007 3.10144 D106 -1.14770 0.00000 0.00003 0.00004 0.00007 -1.14763 D107 3.00664 0.00000 -0.00002 0.00005 0.00003 3.00667 D108 -1.15834 0.00000 0.00001 -0.00001 0.00000 -1.15834 D109 0.87577 0.00000 0.00000 0.00000 0.00000 0.87577 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002032 0.001800 NO RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-2.870430D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785753 -0.643307 -0.993241 2 6 0 -0.796667 -0.636425 -0.989098 3 6 0 -0.669602 0.810232 -0.485887 4 6 0 0.673907 0.804392 -0.489415 5 1 0 -1.207443 -0.718471 -2.009621 6 6 0 1.826837 1.586372 -0.013713 7 1 0 2.173199 2.302122 -0.785446 8 1 0 1.544682 2.198400 0.866609 9 6 0 -1.813330 1.602246 -0.004654 10 1 0 -1.521726 2.211430 0.874567 11 1 0 -2.156859 2.321315 -0.774562 12 6 0 2.961324 0.602517 0.353462 13 1 0 3.658145 1.083765 1.062109 14 1 0 3.550212 0.364665 -0.552470 15 6 0 2.411269 -0.699872 0.962721 16 1 0 3.247798 -1.316231 1.338639 17 1 0 1.789123 -0.448663 1.844245 18 6 0 1.568246 -1.529255 -0.028802 19 1 0 0.870891 -2.181274 0.539481 20 1 0 2.225334 -2.210592 -0.599383 21 1 0 1.190446 -0.728928 -2.015897 22 6 0 -1.581845 -1.515500 -0.020583 23 1 0 -2.247079 -2.191771 -0.587740 24 1 0 -0.887182 -2.172885 0.544810 25 6 0 -2.413471 -0.678782 0.974394 26 1 0 -1.785482 -0.432996 1.853298 27 6 0 -2.954764 0.628352 0.367451 28 1 0 -3.549614 0.395651 -0.535919 29 1 0 -3.253751 -1.287842 1.353831 30 1 0 -3.644281 1.115670 1.079086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582441 0.000000 3 C 2.118547 1.536939 0.000000 4 C 1.536939 2.118543 1.343526 0.000000 5 H 2.238640 1.103148 2.224403 2.858254 0.000000 6 C 2.648546 3.574210 2.656605 1.472084 4.301489 7 H 3.262474 4.182898 3.224436 2.139791 4.695884 8 H 3.479988 4.118470 2.942671 2.130800 4.935081 9 C 3.574219 2.648467 1.472068 2.656673 3.126134 10 H 4.118578 3.479832 2.130799 2.942959 4.123303 11 H 4.182794 3.262571 2.139775 3.224221 3.415707 12 C 2.845837 4.178509 3.732462 2.446113 4.970693 13 H 3.931650 5.197293 4.604401 3.375048 6.029720 14 H 2.975318 4.481984 4.243794 2.910406 5.092323 15 C 2.543872 3.755593 3.724331 2.718443 4.682973 16 H 3.457189 4.715740 4.816302 3.803122 5.605117 17 H 3.015951 3.840495 3.613816 2.873990 4.889222 18 C 1.525562 2.704094 3.269570 2.541242 3.505062 19 H 2.172977 2.739318 3.517614 3.164116 3.599609 20 H 2.164232 3.429631 4.185560 3.392513 3.999895 21 H 1.103147 2.238636 2.858273 2.224417 2.397921 22 C 2.704128 1.525549 2.541206 3.269575 2.175248 23 H 3.429321 2.164228 3.392762 4.185549 2.296345 24 H 2.739329 2.172965 3.163648 3.517214 2.956857 25 C 3.756046 2.543845 2.718578 3.724841 3.218761 26 H 3.841649 3.016348 2.874473 3.614973 3.916346 27 C 4.178524 2.845570 2.446064 3.732621 3.243074 28 H 4.481517 2.974772 2.910129 4.243509 2.983091 29 H 4.716117 3.457010 3.803197 4.816793 3.977985 30 H 5.197475 3.931428 3.375078 4.604763 4.340779 6 7 8 9 10 6 C 0.000000 7 H 1.108078 0.000000 8 H 1.108674 1.770615 0.000000 9 C 3.640213 4.122120 3.520049 0.000000 10 H 3.520315 4.051708 3.066447 1.108678 0.000000 11 H 4.121755 4.330114 4.050920 1.108075 1.770619 12 C 1.545913 2.192467 2.194775 4.891321 4.791439 13 H 2.182589 2.665130 2.397365 5.598558 5.304514 14 H 2.180102 2.388343 3.065701 5.531663 5.583147 15 C 2.553800 3.482059 3.026581 4.907423 4.894068 16 H 3.503297 4.331164 3.933961 5.994745 5.950472 17 H 2.755866 3.824867 2.832396 4.538978 4.356386 18 C 3.126376 3.951952 3.833761 4.608897 4.935253 19 H 3.926195 4.853069 4.443259 4.670776 5.013257 20 H 3.862479 4.516849 4.695917 5.585897 5.980574 21 H 3.126395 3.415710 4.123539 4.301412 4.935217 22 C 4.608771 5.409215 4.935113 3.126368 3.833395 23 H 5.585755 6.306585 5.980484 3.862990 4.696026 24 H 4.670103 5.582222 5.012549 3.925719 4.442252 25 C 4.907901 5.746335 4.894566 2.553780 3.026301 26 H 4.540091 5.487713 4.357499 2.755897 2.832044 27 C 4.891502 5.516038 4.791578 1.545898 2.194743 28 H 5.531433 6.037175 5.582907 2.180091 3.065754 29 H 5.995303 6.849535 5.951154 3.503270 3.933765 30 H 5.599010 6.223120 5.304978 2.182574 2.397448 11 12 13 14 15 11 H 0.000000 12 C 5.515659 0.000000 13 H 6.222472 1.104237 0.000000 14 H 6.037256 1.106380 1.770768 0.000000 15 C 5.745739 1.539472 2.178518 2.173991 0.000000 16 H 6.848918 2.175830 2.450477 2.548168 1.104986 17 H 5.486502 2.168287 2.540338 3.083372 1.107816 18 C 5.409200 2.575120 3.519323 2.790941 1.543270 19 H 5.582766 3.486259 4.324627 3.853949 2.178634 20 H 6.306542 3.059931 3.958067 2.896455 2.181058 21 H 4.695673 3.243858 4.341603 2.984302 3.219226 22 C 3.952249 5.026558 5.948605 5.491442 4.192504 23 H 4.517852 5.985095 6.951461 6.336023 5.131266 24 H 4.852901 4.748733 5.615458 5.228159 3.636508 25 C 3.482137 5.560189 6.322878 6.243846 4.824800 26 H 3.824892 5.084679 5.706104 5.907082 4.298496 27 C 2.192480 5.916160 6.664871 6.574990 5.559931 28 H 2.388493 6.574656 7.414782 7.099913 6.243254 29 H 4.331194 6.572773 7.313270 7.256629 5.708863 30 H 2.664961 6.665123 7.302516 7.415303 6.322928 16 17 18 19 20 16 H 0.000000 17 H 1.770888 0.000000 18 C 2.176275 2.173654 0.000000 19 H 2.652666 2.355313 1.111026 0.000000 20 H 2.366695 3.044010 1.105237 1.769855 0.000000 21 H 3.978760 3.916332 2.175270 2.956582 2.296264 22 C 5.021220 3.997393 3.150131 2.602468 3.913154 23 H 5.888224 5.024331 3.912549 3.315490 4.472468 24 H 4.296752 3.438616 2.602386 1.758101 3.316377 25 C 5.708676 4.297836 4.193301 3.637810 5.132419 26 H 5.136039 3.574651 3.998947 3.440772 5.026146 27 C 6.572396 5.083831 5.026917 4.749655 5.985631 28 H 7.255986 5.905943 5.491350 5.228566 6.336132 29 H 6.501628 5.135689 5.022111 4.298145 5.889557 30 H 7.313157 5.705654 5.949242 5.616742 6.952241 21 22 23 24 25 21 H 0.000000 22 C 3.505078 0.000000 23 H 3.999515 1.105236 0.000000 24 H 3.599829 1.111027 1.769844 0.000000 25 C 4.683222 1.543269 2.181074 2.178634 0.000000 26 H 4.890235 2.173641 3.043851 2.355058 1.107815 27 C 4.970445 2.575185 3.060442 3.486156 1.539473 28 H 5.091482 2.791091 2.897247 3.854076 2.173999 29 H 5.605206 2.176261 2.366469 2.653010 1.104987 30 H 6.029598 3.519371 3.958491 4.324539 2.178511 26 27 28 29 30 26 H 0.000000 27 C 2.168276 0.000000 28 H 3.083371 1.106379 0.000000 29 H 1.770887 2.175808 2.548105 0.000000 30 H 2.540256 1.104236 1.770771 2.450483 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791232 -0.616407 -1.022222 2 6 0 -0.791209 -0.616439 -1.021959 3 6 0 -0.671694 0.817013 -0.480560 4 6 0 0.671832 0.817044 -0.480793 5 1 0 -1.199121 -0.673378 -2.045336 6 6 0 1.820168 1.591189 0.018261 7 1 0 2.165292 2.328475 -0.733494 8 1 0 1.533187 2.178631 0.913645 9 6 0 -1.820045 1.591169 0.018397 10 1 0 -1.533260 2.178263 0.914077 11 1 0 -2.164821 2.328758 -0.733216 12 6 0 2.958035 0.602903 0.362349 13 1 0 3.651010 1.068336 1.085190 14 1 0 3.550175 0.391498 -0.548011 15 6 0 2.412179 -0.717415 0.935740 16 1 0 3.250467 -1.339846 1.297466 17 1 0 1.786784 -0.492158 1.821965 18 6 0 1.575218 -1.524045 -0.079408 19 1 0 0.879325 -2.193779 0.469744 20 1 0 2.236671 -2.187306 -0.666019 21 1 0 1.198800 -0.673357 -2.045734 22 6 0 -1.574914 -1.524055 -0.078910 23 1 0 -2.235797 -2.188027 -0.665358 24 1 0 -0.878775 -2.193092 0.470782 25 6 0 -2.412621 -0.717382 0.935587 26 1 0 -1.787867 -0.492103 1.822258 27 6 0 -2.958125 0.602926 0.361837 28 1 0 -3.549738 0.391513 -0.548862 29 1 0 -3.251161 -1.339819 1.296722 30 1 0 -3.651506 1.068386 1.084269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7387965 0.7180882 0.6063375 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 420.3031313821 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\jd2615\Desktop\TS\Tasks\E1\E1_min+pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 -0.000006 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108343917200E-01 A.U. after 8 cycles NFock= 7 Conv=0.41D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010934 0.000000685 0.000000058 2 6 -0.000008134 0.000005048 -0.000010348 3 6 0.000005992 -0.000008032 -0.000014327 4 6 -0.000002097 -0.000004956 0.000014435 5 1 0.000003185 -0.000002196 0.000003229 6 6 0.000004903 0.000004503 0.000001275 7 1 -0.000001669 0.000001309 0.000002695 8 1 0.000001319 -0.000001004 -0.000007537 9 6 -0.000001627 0.000010966 0.000014317 10 1 0.000000127 0.000000898 -0.000008825 11 1 -0.000000053 0.000001703 0.000001905 12 6 -0.000004897 -0.000003639 -0.000000086 13 1 -0.000001126 -0.000000478 0.000000500 14 1 0.000000487 -0.000000133 0.000000840 15 6 -0.000003998 0.000001939 -0.000006599 16 1 0.000001130 -0.000000175 0.000000125 17 1 0.000002474 0.000000014 -0.000000176 18 6 0.000009444 0.000005266 -0.000004060 19 1 -0.000001981 -0.000002793 0.000000963 20 1 -0.000006823 -0.000000062 0.000004459 21 1 -0.000002802 -0.000001225 0.000005220 22 6 -0.000007479 0.000002196 -0.000006386 23 1 0.000006456 0.000000264 0.000003993 24 1 0.000002138 -0.000004227 0.000000394 25 6 0.000000164 0.000001264 -0.000001283 26 1 -0.000002599 0.000000692 0.000000151 27 6 0.000000192 -0.000005881 0.000001456 28 1 -0.000001503 -0.000000869 0.000000638 29 1 -0.000001417 -0.000000665 0.000001910 30 1 -0.000000742 -0.000000412 0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014435 RMS 0.000004735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010957 RMS 0.000001991 Search for a local minimum. Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -3.31D-08 DEPred=-2.87D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.76D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00272 0.00353 0.00488 0.00689 Eigenvalues --- 0.00915 0.01306 0.02011 0.02153 0.02444 Eigenvalues --- 0.02516 0.02791 0.03254 0.03780 0.03787 Eigenvalues --- 0.03986 0.04144 0.04634 0.04679 0.04788 Eigenvalues --- 0.04843 0.05006 0.05207 0.05372 0.05503 Eigenvalues --- 0.05818 0.05881 0.06784 0.06965 0.07182 Eigenvalues --- 0.07511 0.08128 0.08188 0.08221 0.08355 Eigenvalues --- 0.08388 0.08493 0.08590 0.08724 0.08832 Eigenvalues --- 0.08980 0.09110 0.10726 0.11808 0.12027 Eigenvalues --- 0.12186 0.12302 0.17759 0.18108 0.18951 Eigenvalues --- 0.19273 0.21650 0.24013 0.24519 0.25053 Eigenvalues --- 0.26009 0.26529 0.27032 0.27722 0.27848 Eigenvalues --- 0.27983 0.30866 0.31225 0.32511 0.33038 Eigenvalues --- 0.33585 0.33669 0.33790 0.33847 0.33853 Eigenvalues --- 0.33867 0.33883 0.33923 0.34002 0.34028 Eigenvalues --- 0.34048 0.34082 0.34146 0.34182 0.34232 Eigenvalues --- 0.34827 0.36934 0.43353 0.53101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.02568120D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.23592 -0.20736 -0.04545 0.02066 -0.00377 Iteration 1 RMS(Cart)= 0.00016294 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99038 0.00000 0.00002 0.00002 0.00004 2.99042 R2 2.90439 0.00000 0.00000 -0.00001 -0.00001 2.90438 R3 2.88289 0.00000 -0.00001 -0.00002 -0.00002 2.88287 R4 2.08465 -0.00001 0.00000 -0.00001 -0.00002 2.08463 R5 2.90439 0.00000 -0.00001 0.00000 -0.00001 2.90438 R6 2.08465 0.00000 0.00000 -0.00001 -0.00001 2.08464 R7 2.88287 0.00000 -0.00001 0.00001 -0.00001 2.88286 R8 2.53890 0.00000 0.00000 0.00001 0.00001 2.53890 R9 2.78181 0.00001 0.00000 0.00003 0.00002 2.78183 R10 2.78184 0.00000 0.00000 -0.00001 -0.00001 2.78183 R11 2.09396 0.00000 -0.00001 0.00000 -0.00001 2.09395 R12 2.09509 -0.00001 0.00001 -0.00002 -0.00001 2.09508 R13 2.92135 0.00000 0.00000 -0.00001 -0.00001 2.92134 R14 2.09510 -0.00001 0.00001 -0.00002 -0.00001 2.09509 R15 2.09396 0.00000 -0.00001 0.00000 -0.00001 2.09395 R16 2.92132 0.00001 -0.00001 0.00004 0.00002 2.92135 R17 2.08671 0.00000 0.00001 0.00000 0.00000 2.08671 R18 2.09075 0.00000 0.00000 0.00000 0.00000 2.09076 R19 2.90918 0.00000 0.00001 -0.00003 -0.00003 2.90916 R20 2.08812 0.00000 0.00001 0.00000 0.00001 2.08813 R21 2.09347 0.00000 0.00001 -0.00001 0.00000 2.09347 R22 2.91636 0.00000 0.00000 -0.00002 -0.00002 2.91633 R23 2.09953 0.00000 0.00002 0.00001 0.00003 2.09957 R24 2.08860 -0.00001 0.00000 -0.00001 -0.00002 2.08858 R25 2.08859 -0.00001 -0.00001 -0.00001 -0.00002 2.08857 R26 2.09954 0.00000 0.00003 0.00001 0.00004 2.09957 R27 2.91635 0.00000 -0.00001 0.00000 0.00000 2.91635 R28 2.09347 0.00000 0.00001 -0.00001 0.00001 2.09347 R29 2.90918 0.00000 0.00001 -0.00003 -0.00002 2.90916 R30 2.08812 0.00000 0.00001 0.00001 0.00001 2.08814 R31 2.09075 0.00000 0.00000 0.00000 0.00000 2.09076 R32 2.08670 0.00000 0.00001 0.00000 0.00001 2.08671 A1 1.49299 0.00000 0.00000 0.00000 0.00000 1.49299 A2 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A3 1.94939 0.00000 0.00000 -0.00001 -0.00002 1.94937 A4 1.95746 0.00000 -0.00001 -0.00001 -0.00003 1.95744 A5 1.98635 0.00000 0.00000 0.00002 0.00002 1.98637 A6 1.93138 0.00000 0.00002 0.00000 0.00002 1.93140 A7 1.49300 0.00000 0.00000 -0.00001 -0.00001 1.49299 A8 1.94939 0.00000 -0.00001 -0.00001 -0.00002 1.94938 A9 2.11045 0.00000 0.00000 -0.00003 -0.00003 2.11041 A10 1.98633 0.00000 -0.00001 0.00003 0.00002 1.98635 A11 1.95743 0.00000 0.00000 0.00000 0.00000 1.95744 A12 1.93136 0.00000 0.00002 0.00001 0.00003 1.93139 A13 1.64860 0.00000 0.00000 0.00000 0.00001 1.64861 A14 2.15223 0.00000 0.00002 0.00002 0.00003 2.15226 A15 2.46569 0.00000 -0.00003 -0.00003 -0.00005 2.46563 A16 1.64860 0.00000 0.00000 0.00000 0.00000 1.64860 A17 2.15232 0.00000 0.00001 -0.00002 -0.00001 2.15231 A18 2.46551 0.00000 0.00000 0.00003 0.00003 2.46553 A19 1.94215 0.00000 0.00001 0.00001 0.00002 1.94217 A20 1.92892 0.00000 0.00000 0.00000 0.00001 1.92892 A21 1.88961 0.00000 0.00000 -0.00002 -0.00003 1.88958 A22 1.85041 0.00000 -0.00003 -0.00002 -0.00005 1.85035 A23 1.92529 0.00000 0.00000 0.00002 0.00002 1.92531 A24 1.92784 0.00000 0.00002 0.00002 0.00004 1.92788 A25 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92892 A26 1.94215 0.00000 0.00002 0.00001 0.00002 1.94217 A27 1.88958 0.00000 -0.00001 0.00000 -0.00001 1.88957 A28 1.85041 0.00000 -0.00003 -0.00003 -0.00006 1.85035 A29 1.92781 0.00000 0.00002 0.00003 0.00006 1.92786 A30 1.92533 0.00000 0.00000 0.00001 0.00000 1.92534 A31 1.91575 0.00000 0.00000 -0.00001 -0.00001 1.91575 A32 1.91022 0.00000 -0.00002 0.00002 0.00000 1.91023 A33 1.95002 0.00000 0.00002 0.00001 0.00003 1.95005 A34 1.85802 0.00000 -0.00001 0.00000 -0.00001 1.85802 A35 1.91792 0.00000 0.00001 -0.00003 -0.00002 1.91790 A36 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A37 1.91350 0.00000 0.00000 -0.00002 -0.00002 1.91349 A38 1.90047 0.00000 0.00000 -0.00002 -0.00002 1.90045 A39 1.97748 0.00000 0.00003 0.00003 0.00005 1.97753 A40 1.85556 0.00000 -0.00002 0.00000 -0.00003 1.85554 A41 1.90959 0.00000 -0.00001 0.00000 -0.00001 1.90958 A42 1.90322 0.00000 0.00000 0.00001 0.00001 1.90323 A43 1.95439 0.00000 0.00001 -0.00001 0.00001 1.95440 A44 1.92008 0.00000 0.00000 -0.00001 -0.00002 1.92007 A45 1.91408 0.00000 0.00000 0.00002 0.00003 1.91410 A46 1.90671 0.00000 0.00000 -0.00001 0.00000 1.90671 A47 1.91582 0.00000 0.00001 0.00003 0.00004 1.91586 A48 1.84985 0.00000 -0.00003 -0.00003 -0.00006 1.84979 A49 1.91409 0.00000 0.00001 0.00002 0.00003 1.91412 A50 1.92008 0.00000 0.00000 -0.00002 -0.00002 1.92006 A51 1.95437 0.00000 0.00001 0.00002 0.00002 1.95440 A52 1.84983 0.00000 -0.00002 -0.00004 -0.00006 1.84977 A53 1.91584 0.00000 0.00001 0.00003 0.00004 1.91588 A54 1.90671 0.00000 0.00000 -0.00002 -0.00001 1.90670 A55 1.90320 0.00000 0.00001 0.00001 0.00002 1.90322 A56 1.97756 0.00000 0.00002 0.00002 0.00003 1.97759 A57 1.90957 0.00000 -0.00001 0.00001 0.00001 1.90957 A58 1.90046 0.00000 0.00000 -0.00002 -0.00002 1.90044 A59 1.85556 0.00000 -0.00002 -0.00001 -0.00003 1.85553 A60 1.91347 0.00000 0.00000 -0.00001 -0.00001 1.91346 A61 1.95001 0.00000 0.00002 0.00002 0.00004 1.95005 A62 1.91023 0.00000 -0.00002 0.00002 0.00000 1.91023 A63 1.91575 0.00000 -0.00001 0.00001 0.00000 1.91576 A64 1.90961 0.00000 0.00000 -0.00002 -0.00001 1.90960 A65 1.91791 0.00000 0.00001 -0.00003 -0.00002 1.91789 A66 1.85803 0.00000 -0.00001 0.00000 -0.00001 1.85802 D1 -0.00001 0.00000 0.00002 -0.00006 -0.00004 -0.00005 D2 1.98750 0.00000 0.00000 -0.00002 -0.00002 1.98748 D3 -1.97598 0.00000 0.00002 -0.00005 -0.00003 -1.97601 D4 1.97599 0.00000 0.00000 -0.00007 -0.00007 1.97591 D5 -2.31969 0.00000 -0.00002 -0.00004 -0.00005 -2.31975 D6 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D7 -1.98753 0.00000 0.00002 -0.00008 -0.00006 -1.98759 D8 -0.00003 0.00000 0.00001 -0.00005 -0.00004 -0.00007 D9 2.31968 0.00000 0.00002 -0.00008 -0.00005 2.31963 D10 0.00001 0.00000 -0.00002 0.00006 0.00004 0.00005 D11 2.98362 0.00000 0.00004 0.00010 0.00014 2.98376 D12 -2.12313 0.00000 -0.00002 0.00007 0.00005 -2.12308 D13 0.86048 0.00000 0.00004 0.00010 0.00015 0.86063 D14 1.95070 0.00000 -0.00003 0.00005 0.00003 1.95072 D15 -1.34888 0.00000 0.00003 0.00009 0.00012 -1.34875 D16 -2.02625 0.00000 -0.00006 -0.00024 -0.00031 -2.02655 D17 0.09762 0.00000 -0.00005 -0.00027 -0.00032 0.09731 D18 2.12568 0.00000 -0.00008 -0.00029 -0.00038 2.12530 D19 -0.30891 0.00000 -0.00008 -0.00025 -0.00033 -0.30923 D20 1.81496 0.00000 -0.00007 -0.00027 -0.00034 1.81462 D21 -2.44016 0.00000 -0.00010 -0.00030 -0.00040 -2.44056 D22 1.92982 0.00000 -0.00008 -0.00023 -0.00030 1.92952 D23 -2.22949 0.00000 -0.00007 -0.00025 -0.00032 -2.22981 D24 -0.20144 0.00000 -0.00010 -0.00028 -0.00038 -0.20181 D25 0.00001 0.00000 -0.00002 0.00006 0.00004 0.00005 D26 -2.98402 0.00000 0.00000 0.00010 0.00010 -2.98392 D27 -1.95069 0.00000 -0.00001 0.00007 0.00006 -1.95062 D28 1.34847 0.00000 0.00001 0.00010 0.00012 1.34859 D29 2.12320 0.00000 -0.00002 0.00003 0.00000 2.12321 D30 -0.86082 0.00000 0.00000 0.00006 0.00006 -0.86076 D31 -2.12470 0.00000 0.00003 0.00005 0.00008 -2.12462 D32 -0.09666 0.00000 0.00001 0.00000 0.00001 -0.09665 D33 2.02720 0.00000 0.00002 -0.00002 0.00000 2.02719 D34 2.44113 0.00000 0.00004 0.00007 0.00010 2.44123 D35 -1.81401 0.00000 0.00001 0.00002 0.00004 -1.81398 D36 0.30984 0.00000 0.00002 0.00000 0.00002 0.30987 D37 0.20247 0.00000 0.00004 0.00001 0.00005 0.20252 D38 2.23051 0.00000 0.00001 -0.00003 -0.00002 2.23049 D39 -1.92882 0.00000 0.00002 -0.00006 -0.00003 -1.92885 D40 -0.00001 0.00000 0.00002 -0.00007 -0.00005 -0.00005 D41 -2.92993 0.00000 -0.00006 -0.00011 -0.00017 -2.93010 D42 2.93041 0.00000 0.00000 -0.00010 -0.00010 2.93031 D43 0.00049 0.00000 -0.00008 -0.00014 -0.00022 0.00027 D44 2.45652 0.00000 0.00003 -0.00002 0.00001 2.45653 D45 -1.77563 0.00000 0.00000 -0.00006 -0.00006 -1.77569 D46 0.34300 0.00000 0.00000 -0.00005 -0.00005 0.34295 D47 -0.43232 0.00000 0.00005 0.00003 0.00008 -0.43224 D48 1.61871 0.00000 0.00003 -0.00001 0.00001 1.61872 D49 -2.54584 0.00000 0.00003 0.00000 0.00002 -2.54582 D50 1.77519 0.00000 -0.00001 0.00009 0.00008 1.77527 D51 -2.45698 0.00000 -0.00004 0.00007 0.00003 -2.45695 D52 -0.34341 0.00000 -0.00002 0.00008 0.00007 -0.34334 D53 -1.61976 0.00000 0.00008 0.00015 0.00023 -1.61953 D54 0.43125 0.00000 0.00005 0.00012 0.00018 0.43143 D55 2.54482 0.00000 0.00008 0.00014 0.00021 2.54503 D56 -2.75327 0.00000 0.00001 -0.00007 -0.00006 -2.75333 D57 1.49670 0.00000 0.00004 -0.00009 -0.00005 1.49664 D58 -0.62112 0.00000 0.00003 -0.00011 -0.00007 -0.62119 D59 1.40094 0.00000 0.00000 -0.00007 -0.00008 1.40087 D60 -0.63228 0.00000 0.00002 -0.00009 -0.00006 -0.63234 D61 -2.75009 0.00000 0.00002 -0.00011 -0.00009 -2.75018 D62 -0.63904 0.00000 0.00003 -0.00007 -0.00005 -0.63908 D63 -2.67225 0.00000 0.00005 -0.00008 -0.00003 -2.67229 D64 1.49312 0.00000 0.00005 -0.00011 -0.00006 1.49306 D65 0.62159 0.00000 -0.00003 0.00001 -0.00002 0.62157 D66 -1.49623 0.00000 -0.00003 0.00000 -0.00003 -1.49626 D67 2.75372 0.00000 0.00000 -0.00001 -0.00002 2.75371 D68 -1.49263 0.00000 -0.00004 0.00000 -0.00003 -1.49266 D69 2.67273 0.00000 -0.00004 0.00000 -0.00004 2.67269 D70 0.63951 0.00000 -0.00001 -0.00002 -0.00003 0.63948 D71 2.75057 0.00000 -0.00001 0.00002 0.00001 2.75057 D72 0.63274 0.00000 -0.00002 0.00001 0.00000 0.63274 D73 -1.40048 0.00000 0.00001 0.00000 0.00001 -1.40047 D74 -3.00655 0.00000 -0.00007 -0.00003 -0.00010 -3.00665 D75 -0.98312 0.00000 -0.00010 -0.00005 -0.00015 -0.98327 D76 1.13793 0.00000 -0.00008 -0.00004 -0.00012 1.13781 D77 -0.87564 0.00000 -0.00006 -0.00005 -0.00010 -0.87575 D78 1.14779 0.00000 -0.00009 -0.00007 -0.00016 1.14763 D79 -3.01435 0.00000 -0.00007 -0.00006 -0.00012 -3.01447 D80 1.15846 0.00000 -0.00007 -0.00006 -0.00013 1.15834 D81 -3.10129 0.00000 -0.00010 -0.00008 -0.00018 -3.10147 D82 -0.98024 0.00000 -0.00008 -0.00007 -0.00014 -0.98039 D83 -0.59302 0.00000 0.00010 0.00023 0.00034 -0.59269 D84 -2.72455 0.00000 0.00010 0.00026 0.00035 -2.72420 D85 1.53724 0.00000 0.00012 0.00028 0.00040 1.53764 D86 -2.73390 0.00000 0.00009 0.00023 0.00032 -2.73357 D87 1.41776 0.00000 0.00009 0.00026 0.00034 1.41810 D88 -0.60363 0.00000 0.00011 0.00028 0.00039 -0.60325 D89 1.52649 0.00000 0.00012 0.00023 0.00035 1.52684 D90 -0.60504 0.00000 0.00011 0.00026 0.00037 -0.60467 D91 -2.62643 0.00000 0.00014 0.00028 0.00042 -2.62602 D92 -1.52738 0.00000 -0.00007 -0.00003 -0.00010 -1.52747 D93 0.59216 0.00000 -0.00005 -0.00004 -0.00009 0.59207 D94 2.73303 0.00000 -0.00004 -0.00003 -0.00007 2.73296 D95 2.62553 0.00000 -0.00008 -0.00009 -0.00017 2.62535 D96 -1.53813 0.00000 -0.00007 -0.00010 -0.00017 -1.53829 D97 0.60275 0.00000 -0.00006 -0.00009 -0.00015 0.60260 D98 0.60414 0.00000 -0.00006 -0.00006 -0.00012 0.60402 D99 2.72367 0.00000 -0.00005 -0.00007 -0.00011 2.72356 D100 -1.41864 0.00000 -0.00004 -0.00006 -0.00009 -1.41873 D101 -1.13781 0.00000 0.00005 0.00004 0.00010 -1.13771 D102 0.98037 0.00000 0.00004 0.00007 0.00012 0.98048 D103 3.01448 0.00000 0.00004 0.00004 0.00008 3.01456 D104 0.98326 0.00000 0.00007 0.00005 0.00012 0.98339 D105 3.10144 0.00000 0.00006 0.00008 0.00015 3.10159 D106 -1.14763 0.00000 0.00006 0.00005 0.00011 -1.14752 D107 3.00667 0.00000 0.00005 0.00002 0.00007 3.00674 D108 -1.15834 0.00000 0.00004 0.00005 0.00009 -1.15825 D109 0.87577 0.00000 0.00004 0.00002 0.00006 0.87583 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000813 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-5.975295D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5824 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5369 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5256 -DE/DX = 0.0 ! ! R4 R(1,21) 1.1031 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5369 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1031 -DE/DX = 0.0 ! ! R7 R(2,22) 1.5255 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3435 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4721 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4721 -DE/DX = 0.0 ! ! R11 R(6,7) 1.1081 -DE/DX = 0.0 ! ! R12 R(6,8) 1.1087 -DE/DX = 0.0 ! ! R13 R(6,12) 1.5459 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1087 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1081 -DE/DX = 0.0 ! ! R16 R(9,27) 1.5459 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1042 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1064 -DE/DX = 0.0 ! ! R19 R(12,15) 1.5395 -DE/DX = 0.0 ! ! R20 R(15,16) 1.105 -DE/DX = 0.0 ! ! R21 R(15,17) 1.1078 -DE/DX = 0.0 ! ! R22 R(15,18) 1.5433 -DE/DX = 0.0 ! ! R23 R(18,19) 1.111 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1052 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1052 -DE/DX = 0.0 ! ! R26 R(22,24) 1.111 -DE/DX = 0.0 ! ! R27 R(22,25) 1.5433 -DE/DX = 0.0 ! ! R28 R(25,26) 1.1078 -DE/DX = 0.0 ! ! R29 R(25,27) 1.5395 -DE/DX = 0.0 ! ! R30 R(25,29) 1.105 -DE/DX = 0.0 ! ! R31 R(27,28) 1.1064 -DE/DX = 0.0 ! ! R32 R(27,30) 1.1042 -DE/DX = 0.0 ! ! A1 A(2,1,4) 85.5421 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.9163 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.6917 -DE/DX = 0.0 ! ! A4 A(4,1,18) 112.1544 -DE/DX = 0.0 ! ! A5 A(4,1,21) 113.8096 -DE/DX = 0.0 ! ! A6 A(18,1,21) 110.6598 -DE/DX = 0.0 ! ! A7 A(1,2,3) 85.5423 -DE/DX = 0.0 ! ! A8 A(1,2,5) 111.692 -DE/DX = 0.0 ! ! A9 A(1,2,22) 120.9196 -DE/DX = 0.0 ! ! A10 A(3,2,5) 113.8084 -DE/DX = 0.0 ! ! A11 A(3,2,22) 112.1527 -DE/DX = 0.0 ! ! A12 A(5,2,22) 110.6589 -DE/DX = 0.0 ! ! A13 A(2,3,4) 94.4576 -DE/DX = 0.0 ! ! A14 A(2,3,9) 123.3137 -DE/DX = 0.0 ! ! A15 A(4,3,9) 141.2734 -DE/DX = 0.0 ! ! A16 A(1,4,3) 94.4579 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.3189 -DE/DX = 0.0 ! ! A18 A(3,4,6) 141.2632 -DE/DX = 0.0 ! ! A19 A(4,6,7) 111.277 -DE/DX = 0.0 ! ! A20 A(4,6,8) 110.5187 -DE/DX = 0.0 ! ! A21 A(4,6,12) 108.2665 -DE/DX = 0.0 ! ! A22 A(7,6,8) 106.0205 -DE/DX = 0.0 ! ! A23 A(7,6,12) 110.3112 -DE/DX = 0.0 ! ! A24 A(8,6,12) 110.4569 -DE/DX = 0.0 ! ! A25 A(3,9,10) 110.5195 -DE/DX = 0.0 ! ! A26 A(3,9,11) 111.277 -DE/DX = 0.0 ! ! A27 A(3,9,27) 108.265 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.0208 -DE/DX = 0.0 ! ! A29 A(10,9,27) 110.4551 -DE/DX = 0.0 ! ! A30 A(11,9,27) 110.3135 -DE/DX = 0.0 ! ! A31 A(6,12,13) 109.7647 -DE/DX = 0.0 ! ! A32 A(6,12,14) 109.4477 -DE/DX = 0.0 ! ! A33 A(6,12,15) 111.728 -DE/DX = 0.0 ! ! A34 A(13,12,14) 106.4569 -DE/DX = 0.0 ! ! A35 A(13,12,15) 109.8888 -DE/DX = 0.0 ! ! A36 A(14,12,15) 109.4122 -DE/DX = 0.0 ! ! A37 A(12,15,16) 109.6357 -DE/DX = 0.0 ! ! A38 A(12,15,17) 108.8891 -DE/DX = 0.0 ! ! A39 A(12,15,18) 113.3012 -DE/DX = 0.0 ! ! A40 A(16,15,17) 106.316 -DE/DX = 0.0 ! ! A41 A(16,15,18) 109.4113 -DE/DX = 0.0 ! ! A42 A(17,15,18) 109.0463 -DE/DX = 0.0 ! ! A43 A(1,18,15) 111.9784 -DE/DX = 0.0 ! ! A44 A(1,18,19) 110.0126 -DE/DX = 0.0 ! ! A45 A(1,18,20) 109.6685 -DE/DX = 0.0 ! ! A46 A(15,18,19) 109.2465 -DE/DX = 0.0 ! ! A47 A(15,18,20) 109.7684 -DE/DX = 0.0 ! ! A48 A(19,18,20) 105.9885 -DE/DX = 0.0 ! ! A49 A(2,22,23) 109.6692 -DE/DX = 0.0 ! ! A50 A(2,22,24) 110.0126 -DE/DX = 0.0 ! ! A51 A(2,22,25) 111.9774 -DE/DX = 0.0 ! ! A52 A(23,22,24) 105.9875 -DE/DX = 0.0 ! ! A53 A(23,22,25) 109.7698 -DE/DX = 0.0 ! ! A54 A(24,22,25) 109.2465 -DE/DX = 0.0 ! ! A55 A(22,25,26) 109.0454 -DE/DX = 0.0 ! ! A56 A(22,25,27) 113.3057 -DE/DX = 0.0 ! ! A57 A(22,25,29) 109.4102 -DE/DX = 0.0 ! ! A58 A(26,25,27) 108.8883 -DE/DX = 0.0 ! ! A59 A(26,25,29) 106.3158 -DE/DX = 0.0 ! ! A60 A(27,25,29) 109.6339 -DE/DX = 0.0 ! ! A61 A(9,27,25) 111.7274 -DE/DX = 0.0 ! ! A62 A(9,27,28) 109.4479 -DE/DX = 0.0 ! ! A63 A(9,27,30) 109.7646 -DE/DX = 0.0 ! ! A64 A(25,27,28) 109.4129 -DE/DX = 0.0 ! ! A65 A(25,27,30) 109.8883 -DE/DX = 0.0 ! ! A66 A(28,27,30) 106.4573 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 113.8752 -DE/DX = 0.0 ! ! D3 D(4,1,2,22) -113.2152 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 113.2158 -DE/DX = 0.0 ! ! D5 D(18,1,2,5) -132.9086 -DE/DX = 0.0 ! ! D6 D(18,1,2,22) 0.0009 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -113.8772 -DE/DX = 0.0 ! ! D8 D(21,1,2,5) -0.0016 -DE/DX = 0.0 ! ! D9 D(21,1,2,22) 132.9079 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0004 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 170.9487 -DE/DX = 0.0 ! ! D12 D(18,1,4,3) -121.6463 -DE/DX = 0.0 ! ! D13 D(18,1,4,6) 49.302 -DE/DX = 0.0 ! ! D14 D(21,1,4,3) 111.7667 -DE/DX = 0.0 ! ! D15 D(21,1,4,6) -77.285 -DE/DX = 0.0 ! ! D16 D(2,1,18,15) -116.0953 -DE/DX = 0.0 ! ! D17 D(2,1,18,19) 5.5934 -DE/DX = 0.0 ! ! D18 D(2,1,18,20) 121.7925 -DE/DX = 0.0 ! ! D19 D(4,1,18,15) -17.699 -DE/DX = 0.0 ! ! D20 D(4,1,18,19) 103.9898 -DE/DX = 0.0 ! ! D21 D(4,1,18,20) -139.8111 -DE/DX = 0.0 ! ! D22 D(21,1,18,15) 110.5707 -DE/DX = 0.0 ! ! D23 D(21,1,18,19) -127.7405 -DE/DX = 0.0 ! ! D24 D(21,1,18,20) -11.5414 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0004 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) -170.9716 -DE/DX = 0.0 ! ! D27 D(5,2,3,4) -111.7661 -DE/DX = 0.0 ! ! D28 D(5,2,3,9) 77.2619 -DE/DX = 0.0 ! ! D29 D(22,2,3,4) 121.6507 -DE/DX = 0.0 ! ! D30 D(22,2,3,9) -49.3214 -DE/DX = 0.0 ! ! D31 D(1,2,22,23) -121.7364 -DE/DX = 0.0 ! ! D32 D(1,2,22,24) -5.5381 -DE/DX = 0.0 ! ! D33 D(1,2,22,25) 116.1499 -DE/DX = 0.0 ! ! D34 D(3,2,22,23) 139.8665 -DE/DX = 0.0 ! ! D35 D(3,2,22,24) -103.9353 -DE/DX = 0.0 ! ! D36 D(3,2,22,25) 17.7527 -DE/DX = 0.0 ! ! D37 D(5,2,22,23) 11.6005 -DE/DX = 0.0 ! ! D38 D(5,2,22,24) 127.7988 -DE/DX = 0.0 ! ! D39 D(5,2,22,25) -110.5132 -DE/DX = 0.0 ! ! D40 D(2,3,4,1) -0.0005 -DE/DX = 0.0 ! ! D41 D(2,3,4,6) -167.8725 -DE/DX = 0.0 ! ! D42 D(9,3,4,1) 167.9002 -DE/DX = 0.0 ! ! D43 D(9,3,4,6) 0.0281 -DE/DX = 0.0 ! ! D44 D(2,3,9,10) 140.7484 -DE/DX = 0.0 ! ! D45 D(2,3,9,11) -101.7361 -DE/DX = 0.0 ! ! D46 D(2,3,9,27) 19.6525 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) -24.7702 -DE/DX = 0.0 ! ! D48 D(4,3,9,11) 92.7453 -DE/DX = 0.0 ! ! D49 D(4,3,9,27) -145.8661 -DE/DX = 0.0 ! ! D50 D(1,4,6,7) 101.711 -DE/DX = 0.0 ! ! D51 D(1,4,6,8) -140.7744 -DE/DX = 0.0 ! ! D52 D(1,4,6,12) -19.6759 -DE/DX = 0.0 ! ! D53 D(3,4,6,7) -92.8057 -DE/DX = 0.0 ! ! D54 D(3,4,6,8) 24.7089 -DE/DX = 0.0 ! ! D55 D(3,4,6,12) 145.8074 -DE/DX = 0.0 ! ! D56 D(4,6,12,13) -157.7509 -DE/DX = 0.0 ! ! D57 D(4,6,12,14) 85.7543 -DE/DX = 0.0 ! ! D58 D(4,6,12,15) -35.5875 -DE/DX = 0.0 ! ! D59 D(7,6,12,13) 80.2681 -DE/DX = 0.0 ! ! D60 D(7,6,12,14) -36.2267 -DE/DX = 0.0 ! ! D61 D(7,6,12,15) -157.5686 -DE/DX = 0.0 ! ! D62 D(8,6,12,13) -36.6141 -DE/DX = 0.0 ! ! D63 D(8,6,12,14) -153.1089 -DE/DX = 0.0 ! ! D64 D(8,6,12,15) 85.5493 -DE/DX = 0.0 ! ! D65 D(3,9,27,25) 35.6144 -DE/DX = 0.0 ! ! D66 D(3,9,27,28) -85.7279 -DE/DX = 0.0 ! ! D67 D(3,9,27,30) 157.7768 -DE/DX = 0.0 ! ! D68 D(10,9,27,25) -85.5213 -DE/DX = 0.0 ! ! D69 D(10,9,27,28) 153.1363 -DE/DX = 0.0 ! ! D70 D(10,9,27,30) 36.641 -DE/DX = 0.0 ! ! D71 D(11,9,27,25) 157.5959 -DE/DX = 0.0 ! ! D72 D(11,9,27,28) 36.2536 -DE/DX = 0.0 ! ! D73 D(11,9,27,30) -80.2418 -DE/DX = 0.0 ! ! D74 D(6,12,15,16) -172.2627 -DE/DX = 0.0 ! ! D75 D(6,12,15,17) -56.3286 -DE/DX = 0.0 ! ! D76 D(6,12,15,18) 65.1986 -DE/DX = 0.0 ! ! D77 D(13,12,15,16) -50.1706 -DE/DX = 0.0 ! ! D78 D(13,12,15,17) 65.7635 -DE/DX = 0.0 ! ! D79 D(13,12,15,18) -172.7093 -DE/DX = 0.0 ! ! D80 D(14,12,15,16) 66.3749 -DE/DX = 0.0 ! ! D81 D(14,12,15,17) -177.691 -DE/DX = 0.0 ! ! D82 D(14,12,15,18) -56.1638 -DE/DX = 0.0 ! ! D83 D(12,15,18,1) -33.9776 -DE/DX = 0.0 ! ! D84 D(12,15,18,19) -156.1052 -DE/DX = 0.0 ! ! D85 D(12,15,18,20) 88.0774 -DE/DX = 0.0 ! ! D86 D(16,15,18,1) -156.6407 -DE/DX = 0.0 ! ! D87 D(16,15,18,19) 81.2317 -DE/DX = 0.0 ! ! D88 D(16,15,18,20) -34.5857 -DE/DX = 0.0 ! ! D89 D(17,15,18,1) 87.4614 -DE/DX = 0.0 ! ! D90 D(17,15,18,19) -34.6662 -DE/DX = 0.0 ! ! D91 D(17,15,18,20) -150.4836 -DE/DX = 0.0 ! ! D92 D(2,22,25,26) -87.5122 -DE/DX = 0.0 ! ! D93 D(2,22,25,27) 33.9281 -DE/DX = 0.0 ! ! D94 D(2,22,25,29) 156.5911 -DE/DX = 0.0 ! ! D95 D(23,22,25,26) 150.4316 -DE/DX = 0.0 ! ! D96 D(23,22,25,27) -88.1281 -DE/DX = 0.0 ! ! D97 D(23,22,25,29) 34.5349 -DE/DX = 0.0 ! ! D98 D(24,22,25,26) 34.6146 -DE/DX = 0.0 ! ! D99 D(24,22,25,27) 156.0549 -DE/DX = 0.0 ! ! D100 D(24,22,25,29) -81.282 -DE/DX = 0.0 ! ! D101 D(22,25,27,9) -65.1917 -DE/DX = 0.0 ! ! D102 D(22,25,27,28) 56.1709 -DE/DX = 0.0 ! ! D103 D(22,25,27,30) 172.717 -DE/DX = 0.0 ! ! D104 D(26,25,27,9) 56.3368 -DE/DX = 0.0 ! ! D105 D(26,25,27,28) 177.6994 -DE/DX = 0.0 ! ! D106 D(26,25,27,30) -65.7545 -DE/DX = 0.0 ! ! D107 D(29,25,27,9) 172.2692 -DE/DX = 0.0 ! ! D108 D(29,25,27,28) -66.3681 -DE/DX = 0.0 ! ! D109 D(29,25,27,30) 50.1779 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785753 -0.643307 -0.993241 2 6 0 -0.796667 -0.636425 -0.989098 3 6 0 -0.669602 0.810232 -0.485887 4 6 0 0.673907 0.804392 -0.489415 5 1 0 -1.207443 -0.718471 -2.009621 6 6 0 1.826837 1.586372 -0.013713 7 1 0 2.173199 2.302122 -0.785446 8 1 0 1.544682 2.198400 0.866609 9 6 0 -1.813330 1.602246 -0.004654 10 1 0 -1.521726 2.211430 0.874567 11 1 0 -2.156859 2.321315 -0.774562 12 6 0 2.961324 0.602517 0.353462 13 1 0 3.658145 1.083765 1.062109 14 1 0 3.550212 0.364665 -0.552470 15 6 0 2.411269 -0.699872 0.962721 16 1 0 3.247798 -1.316231 1.338639 17 1 0 1.789123 -0.448663 1.844245 18 6 0 1.568246 -1.529255 -0.028802 19 1 0 0.870891 -2.181274 0.539481 20 1 0 2.225334 -2.210592 -0.599383 21 1 0 1.190446 -0.728928 -2.015897 22 6 0 -1.581845 -1.515500 -0.020583 23 1 0 -2.247079 -2.191771 -0.587740 24 1 0 -0.887182 -2.172885 0.544810 25 6 0 -2.413471 -0.678782 0.974394 26 1 0 -1.785482 -0.432996 1.853298 27 6 0 -2.954764 0.628352 0.367451 28 1 0 -3.549614 0.395651 -0.535919 29 1 0 -3.253751 -1.287842 1.353831 30 1 0 -3.644281 1.115670 1.079086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582441 0.000000 3 C 2.118547 1.536939 0.000000 4 C 1.536939 2.118543 1.343526 0.000000 5 H 2.238640 1.103148 2.224403 2.858254 0.000000 6 C 2.648546 3.574210 2.656605 1.472084 4.301489 7 H 3.262474 4.182898 3.224436 2.139791 4.695884 8 H 3.479988 4.118470 2.942671 2.130800 4.935081 9 C 3.574219 2.648467 1.472068 2.656673 3.126134 10 H 4.118578 3.479832 2.130799 2.942959 4.123303 11 H 4.182794 3.262571 2.139775 3.224221 3.415707 12 C 2.845837 4.178509 3.732462 2.446113 4.970693 13 H 3.931650 5.197293 4.604401 3.375048 6.029720 14 H 2.975318 4.481984 4.243794 2.910406 5.092323 15 C 2.543872 3.755593 3.724331 2.718443 4.682973 16 H 3.457189 4.715740 4.816302 3.803122 5.605117 17 H 3.015951 3.840495 3.613816 2.873990 4.889222 18 C 1.525562 2.704094 3.269570 2.541242 3.505062 19 H 2.172977 2.739318 3.517614 3.164116 3.599609 20 H 2.164232 3.429631 4.185560 3.392513 3.999895 21 H 1.103147 2.238636 2.858273 2.224417 2.397921 22 C 2.704128 1.525549 2.541206 3.269575 2.175248 23 H 3.429321 2.164228 3.392762 4.185549 2.296345 24 H 2.739329 2.172965 3.163648 3.517214 2.956857 25 C 3.756046 2.543845 2.718578 3.724841 3.218761 26 H 3.841649 3.016348 2.874473 3.614973 3.916346 27 C 4.178524 2.845570 2.446064 3.732621 3.243074 28 H 4.481517 2.974772 2.910129 4.243509 2.983091 29 H 4.716117 3.457010 3.803197 4.816793 3.977985 30 H 5.197475 3.931428 3.375078 4.604763 4.340779 6 7 8 9 10 6 C 0.000000 7 H 1.108078 0.000000 8 H 1.108674 1.770615 0.000000 9 C 3.640213 4.122120 3.520049 0.000000 10 H 3.520315 4.051708 3.066447 1.108678 0.000000 11 H 4.121755 4.330114 4.050920 1.108075 1.770619 12 C 1.545913 2.192467 2.194775 4.891321 4.791439 13 H 2.182589 2.665130 2.397365 5.598558 5.304514 14 H 2.180102 2.388343 3.065701 5.531663 5.583147 15 C 2.553800 3.482059 3.026581 4.907423 4.894068 16 H 3.503297 4.331164 3.933961 5.994745 5.950472 17 H 2.755866 3.824867 2.832396 4.538978 4.356386 18 C 3.126376 3.951952 3.833761 4.608897 4.935253 19 H 3.926195 4.853069 4.443259 4.670776 5.013257 20 H 3.862479 4.516849 4.695917 5.585897 5.980574 21 H 3.126395 3.415710 4.123539 4.301412 4.935217 22 C 4.608771 5.409215 4.935113 3.126368 3.833395 23 H 5.585755 6.306585 5.980484 3.862990 4.696026 24 H 4.670103 5.582222 5.012549 3.925719 4.442252 25 C 4.907901 5.746335 4.894566 2.553780 3.026301 26 H 4.540091 5.487713 4.357499 2.755897 2.832044 27 C 4.891502 5.516038 4.791578 1.545898 2.194743 28 H 5.531433 6.037175 5.582907 2.180091 3.065754 29 H 5.995303 6.849535 5.951154 3.503270 3.933765 30 H 5.599010 6.223120 5.304978 2.182574 2.397448 11 12 13 14 15 11 H 0.000000 12 C 5.515659 0.000000 13 H 6.222472 1.104237 0.000000 14 H 6.037256 1.106380 1.770768 0.000000 15 C 5.745739 1.539472 2.178518 2.173991 0.000000 16 H 6.848918 2.175830 2.450477 2.548168 1.104986 17 H 5.486502 2.168287 2.540338 3.083372 1.107816 18 C 5.409200 2.575120 3.519323 2.790941 1.543270 19 H 5.582766 3.486259 4.324627 3.853949 2.178634 20 H 6.306542 3.059931 3.958067 2.896455 2.181058 21 H 4.695673 3.243858 4.341603 2.984302 3.219226 22 C 3.952249 5.026558 5.948605 5.491442 4.192504 23 H 4.517852 5.985095 6.951461 6.336023 5.131266 24 H 4.852901 4.748733 5.615458 5.228159 3.636508 25 C 3.482137 5.560189 6.322878 6.243846 4.824800 26 H 3.824892 5.084679 5.706104 5.907082 4.298496 27 C 2.192480 5.916160 6.664871 6.574990 5.559931 28 H 2.388493 6.574656 7.414782 7.099913 6.243254 29 H 4.331194 6.572773 7.313270 7.256629 5.708863 30 H 2.664961 6.665123 7.302516 7.415303 6.322928 16 17 18 19 20 16 H 0.000000 17 H 1.770888 0.000000 18 C 2.176275 2.173654 0.000000 19 H 2.652666 2.355313 1.111026 0.000000 20 H 2.366695 3.044010 1.105237 1.769855 0.000000 21 H 3.978760 3.916332 2.175270 2.956582 2.296264 22 C 5.021220 3.997393 3.150131 2.602468 3.913154 23 H 5.888224 5.024331 3.912549 3.315490 4.472468 24 H 4.296752 3.438616 2.602386 1.758101 3.316377 25 C 5.708676 4.297836 4.193301 3.637810 5.132419 26 H 5.136039 3.574651 3.998947 3.440772 5.026146 27 C 6.572396 5.083831 5.026917 4.749655 5.985631 28 H 7.255986 5.905943 5.491350 5.228566 6.336132 29 H 6.501628 5.135689 5.022111 4.298145 5.889557 30 H 7.313157 5.705654 5.949242 5.616742 6.952241 21 22 23 24 25 21 H 0.000000 22 C 3.505078 0.000000 23 H 3.999515 1.105236 0.000000 24 H 3.599829 1.111027 1.769844 0.000000 25 C 4.683222 1.543269 2.181074 2.178634 0.000000 26 H 4.890235 2.173641 3.043851 2.355058 1.107815 27 C 4.970445 2.575185 3.060442 3.486156 1.539473 28 H 5.091482 2.791091 2.897247 3.854076 2.173999 29 H 5.605206 2.176261 2.366469 2.653010 1.104987 30 H 6.029598 3.519371 3.958491 4.324539 2.178511 26 27 28 29 30 26 H 0.000000 27 C 2.168276 0.000000 28 H 3.083371 1.106379 0.000000 29 H 1.770887 2.175808 2.548105 0.000000 30 H 2.540256 1.104236 1.770771 2.450483 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791232 -0.616407 -1.022222 2 6 0 -0.791209 -0.616439 -1.021959 3 6 0 -0.671694 0.817013 -0.480560 4 6 0 0.671832 0.817044 -0.480793 5 1 0 -1.199121 -0.673378 -2.045336 6 6 0 1.820168 1.591189 0.018261 7 1 0 2.165292 2.328475 -0.733494 8 1 0 1.533187 2.178631 0.913645 9 6 0 -1.820045 1.591169 0.018397 10 1 0 -1.533260 2.178263 0.914077 11 1 0 -2.164821 2.328758 -0.733216 12 6 0 2.958035 0.602903 0.362349 13 1 0 3.651010 1.068336 1.085190 14 1 0 3.550175 0.391498 -0.548011 15 6 0 2.412179 -0.717415 0.935740 16 1 0 3.250467 -1.339846 1.297466 17 1 0 1.786784 -0.492158 1.821965 18 6 0 1.575218 -1.524045 -0.079408 19 1 0 0.879325 -2.193779 0.469744 20 1 0 2.236671 -2.187306 -0.666019 21 1 0 1.198800 -0.673357 -2.045734 22 6 0 -1.574914 -1.524055 -0.078910 23 1 0 -2.235797 -2.188027 -0.665358 24 1 0 -0.878775 -2.193092 0.470782 25 6 0 -2.412621 -0.717382 0.935587 26 1 0 -1.787867 -0.492103 1.822258 27 6 0 -2.958125 0.602926 0.361837 28 1 0 -3.549738 0.391513 -0.548862 29 1 0 -3.251161 -1.339819 1.296722 30 1 0 -3.651506 1.068386 1.084269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7387965 0.7180882 0.6063375 ********************************************************************** 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 -- -1.11705 -1.05335 -1.00407 -0.96717 -0.92996 Alpha occ. eigenvalues -- -0.85718 -0.81858 -0.80594 -0.74185 -0.69442 Alpha occ. eigenvalues -- -0.67083 -0.61703 -0.60025 -0.58670 -0.56494 Alpha occ. eigenvalues -- -0.55992 -0.52339 -0.51321 -0.50701 -0.50209 Alpha occ. eigenvalues -- -0.46832 -0.46821 -0.46134 -0.45147 -0.44118 Alpha occ. eigenvalues -- -0.43155 -0.43134 -0.41839 -0.40164 -0.40113 Alpha occ. eigenvalues -- -0.38908 -0.37167 -0.32022 Alpha virt. eigenvalues -- 0.05940 0.13484 0.13614 0.15013 0.15712 Alpha virt. eigenvalues -- 0.16092 0.16238 0.16444 0.16890 0.17897 Alpha virt. eigenvalues -- 0.17952 0.18372 0.19759 0.19955 0.20538 Alpha virt. eigenvalues -- 0.21185 0.21277 0.21612 0.22427 0.22565 Alpha virt. eigenvalues -- 0.22659 0.23132 0.23157 0.23209 0.23875 Alpha virt. eigenvalues -- 0.23996 0.24053 0.24248 0.24292 0.24559 Alpha virt. eigenvalues -- 0.24576 0.25218 0.25561 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11705 -1.05335 -1.00407 -0.96717 -0.92996 1 1 C 1S 0.37311 -0.13379 -0.21253 0.12354 -0.11125 2 1PX -0.07615 -0.08427 0.11738 0.03036 -0.07232 3 1PY 0.07291 -0.00814 -0.06888 -0.14053 0.07462 4 1PZ 0.06240 -0.04447 0.02433 0.03097 -0.03527 5 2 C 1S 0.37313 0.13375 -0.21253 0.12356 0.11123 6 1PX 0.07616 -0.08431 -0.11737 -0.03036 -0.07231 7 1PY 0.07292 0.00814 -0.06888 -0.14054 -0.07460 8 1PZ 0.06237 0.04447 0.02435 0.03099 0.03530 9 3 C 1S 0.37756 0.14369 -0.16348 -0.26955 -0.10444 10 1PX 0.08840 -0.12731 -0.15745 -0.02668 0.09783 11 1PY -0.10253 -0.00378 0.09886 -0.10798 -0.07778 12 1PZ -0.01785 0.02214 0.07505 -0.03447 -0.03030 13 4 C 1S 0.37754 -0.14374 -0.16347 -0.26953 0.10450 14 1PX -0.08842 -0.12725 0.15748 0.02669 0.09780 15 1PY -0.10253 0.00380 0.09887 -0.10796 0.07779 16 1PZ -0.01780 -0.02213 0.07503 -0.03450 0.03032 17 5 H 1S 0.12952 0.05715 -0.08042 0.05268 0.05008 18 6 C 1S 0.16022 -0.27285 0.20473 -0.30993 0.33549 19 1PX -0.03534 -0.02754 0.08363 0.04177 0.01642 20 1PY -0.06262 0.07352 -0.03089 0.00450 0.00466 21 1PZ -0.01303 -0.00488 0.03762 0.01419 -0.00487 22 7 H 1S 0.05551 -0.10320 0.08243 -0.13722 0.15689 23 8 H 1S 0.06057 -0.10297 0.08926 -0.14013 0.14610 24 9 C 1S 0.16025 0.27289 0.20468 -0.30996 -0.33546 25 1PX 0.03533 -0.02757 -0.08363 -0.04177 0.01644 26 1PY -0.06263 -0.07352 -0.03088 0.00450 -0.00466 27 1PZ -0.01304 0.00486 0.03760 0.01420 0.00488 28 10 H 1S 0.06057 0.10300 0.08924 -0.14012 -0.14608 29 11 H 1S 0.05552 0.10321 0.08240 -0.13725 -0.15688 30 12 C 1S 0.13886 -0.31966 0.33572 -0.09721 0.14186 31 1PX -0.04859 0.06533 -0.03208 0.03537 -0.03170 32 1PY -0.01755 0.02224 -0.01939 -0.10057 0.13295 33 1PZ -0.00734 0.00078 0.01880 0.02670 -0.03494 34 13 H 1S 0.04583 -0.12360 0.14654 -0.04619 0.07140 35 14 H 1S 0.05905 -0.13373 0.13827 -0.03454 0.05502 36 15 C 1S 0.15810 -0.29748 0.28976 0.17539 -0.22138 37 1PX -0.03171 0.00805 0.02766 -0.04025 0.04400 38 1PY 0.01371 -0.04307 0.05065 -0.08953 0.10832 39 1PZ -0.04343 0.05405 -0.02163 -0.02945 0.02946 40 16 H 1S 0.05308 -0.11504 0.12625 0.08571 -0.11089 41 17 H 1S 0.06994 -0.12267 0.12108 0.06831 -0.08706 42 18 C 1S 0.21366 -0.22283 0.09279 0.32846 -0.33427 43 1PX -0.03749 -0.03640 0.07899 -0.00910 -0.03456 44 1PY 0.06619 -0.06381 0.00948 -0.01128 -0.00538 45 1PZ -0.01660 -0.01856 0.06936 0.00971 -0.01960 46 19 H 1S 0.09624 -0.07068 0.03407 0.17165 -0.13156 47 20 H 1S 0.07540 -0.09095 0.04511 0.14764 -0.15685 48 21 H 1S 0.12951 -0.05715 -0.08043 0.05268 -0.05009 49 22 C 1S 0.21368 0.22281 0.09275 0.32851 0.33423 50 1PX 0.03747 -0.03645 -0.07900 0.00908 -0.03459 51 1PY 0.06619 0.06381 0.00947 -0.01128 0.00538 52 1PZ -0.01663 0.01854 0.06933 0.00971 0.01959 53 23 H 1S 0.07540 0.09093 0.04508 0.14768 0.15683 54 24 H 1S 0.09625 0.07067 0.03405 0.17166 0.13153 55 25 C 1S 0.15810 0.29752 0.28971 0.17543 0.22138 56 1PX 0.03173 0.00808 -0.02764 0.04028 0.04402 57 1PY 0.01371 0.04308 0.05064 -0.08954 -0.10832 58 1PZ -0.04342 -0.05404 -0.02162 -0.02942 -0.02942 59 26 H 1S 0.06993 0.12269 0.12107 0.06833 0.08707 60 27 C 1S 0.13888 0.31972 0.33565 -0.09721 -0.14187 61 1PX 0.04859 0.06534 0.03206 -0.03538 -0.03172 62 1PY -0.01754 -0.02223 -0.01938 -0.10059 -0.13294 63 1PZ -0.00733 -0.00074 0.01883 0.02669 0.03493 64 28 H 1S 0.05906 0.13376 0.13823 -0.03454 -0.05503 65 29 H 1S 0.05308 0.11506 0.12623 0.08573 0.11089 66 30 H 1S 0.04584 0.12363 0.14651 -0.04619 -0.07141 6 7 8 9 10 O O O O O Eigenvalues -- -0.85718 -0.81858 -0.80594 -0.74185 -0.69442 1 1 C 1S 0.25152 -0.04140 0.26111 0.20431 -0.20606 2 1PX 0.12980 0.09222 -0.02900 0.10470 -0.07684 3 1PY -0.00344 -0.14274 -0.10411 -0.03579 -0.15653 4 1PZ 0.02312 0.05532 -0.10463 -0.03753 0.03463 5 2 C 1S -0.25148 -0.04144 0.26117 -0.20428 0.20597 6 1PX 0.12978 -0.09217 0.02894 0.10472 -0.07693 7 1PY 0.00345 -0.14274 -0.10411 0.03582 0.15656 8 1PZ -0.02319 0.05537 -0.10463 0.03745 -0.03460 9 3 C 1S -0.18637 -0.02300 -0.25612 0.06503 0.21661 10 1PX 0.13539 -0.12239 -0.15309 -0.05570 -0.13371 11 1PY 0.01454 0.14322 -0.10507 0.10709 -0.09433 12 1PZ 0.00724 0.08144 -0.06759 0.05511 -0.03926 13 4 C 1S 0.18636 -0.02301 -0.25615 -0.06502 -0.21652 14 1PX 0.13540 0.12241 0.15306 -0.05572 -0.13376 15 1PY -0.01455 0.14321 -0.10505 -0.10711 0.09437 16 1PZ -0.00729 0.08140 -0.06763 -0.05513 0.03930 17 5 H 1S -0.12923 -0.01931 0.17413 -0.13937 0.12616 18 6 C 1S 0.16387 0.27271 0.04577 -0.17448 0.11511 19 1PX -0.10426 -0.06060 0.18221 0.14167 0.13556 20 1PY 0.01197 0.08729 -0.00141 -0.08415 0.16101 21 1PZ -0.06419 -0.01810 0.01648 0.00345 0.06313 22 7 H 1S 0.08240 0.15034 0.04630 -0.08701 0.11884 23 8 H 1S 0.06067 0.14901 0.00030 -0.12339 0.11411 24 9 C 1S -0.16386 0.27271 0.04574 0.17447 -0.11517 25 1PX -0.10431 0.06063 -0.18218 0.14168 0.13561 26 1PY -0.01196 0.08729 -0.00143 0.08415 -0.16107 27 1PZ 0.06415 -0.01805 0.01643 -0.00337 -0.06315 28 10 H 1S -0.06067 0.14901 0.00028 0.12340 -0.11416 29 11 H 1S -0.08239 0.15034 0.04627 0.08701 -0.11890 30 12 C 1S -0.24866 -0.19522 0.21622 0.27107 0.05333 31 1PX -0.07849 -0.08394 0.05349 0.13768 0.06556 32 1PY 0.07957 0.11783 0.10595 0.02934 0.14496 33 1PZ -0.07893 -0.06517 -0.05542 -0.05767 -0.03521 34 13 H 1S -0.15054 -0.11464 0.12174 0.16051 0.07410 35 14 H 1S -0.10540 -0.09438 0.12950 0.19335 0.04754 36 15 C 1S -0.23655 -0.17935 -0.23298 -0.21950 -0.12839 37 1PX -0.10472 -0.10894 0.03834 0.06464 -0.02192 38 1PY -0.07504 -0.10308 0.09751 0.11632 -0.10006 39 1PZ -0.06696 -0.05436 -0.06275 -0.11734 -0.06755 40 16 H 1S -0.14006 -0.10537 -0.13223 -0.13327 -0.04778 41 17 H 1S -0.11070 -0.07970 -0.13592 -0.16343 -0.09453 42 18 C 1S 0.20305 0.26348 -0.02724 0.01873 0.24320 43 1PX -0.06779 -0.05304 -0.08852 -0.06168 0.02765 44 1PY 0.00576 -0.09219 0.01104 0.02486 -0.20408 45 1PZ -0.11129 -0.03245 -0.16170 -0.17940 0.01550 46 19 H 1S 0.07322 0.17444 -0.03169 -0.02869 0.16488 47 20 H 1S 0.10001 0.14114 0.00364 0.03543 0.19298 48 21 H 1S 0.12927 -0.01927 0.17410 0.13941 -0.12619 49 22 C 1S -0.20306 0.26347 -0.02722 -0.01875 -0.24314 50 1PX -0.06782 0.05307 0.08855 -0.06176 0.02750 51 1PY -0.00575 -0.09219 0.01105 -0.02482 0.20407 52 1PZ 0.11124 -0.03238 -0.16171 0.17937 -0.01558 53 23 H 1S -0.10000 0.14115 0.00365 -0.03541 -0.19294 54 24 H 1S -0.07324 0.17443 -0.03171 0.02865 -0.16485 55 25 C 1S 0.23656 -0.17931 -0.23299 0.21952 0.12835 56 1PX -0.10478 0.10899 -0.03830 0.06456 -0.02202 57 1PY 0.07507 -0.10308 0.09750 -0.11630 0.10002 58 1PZ 0.06691 -0.05427 -0.06280 0.11741 0.06742 59 26 H 1S 0.11071 -0.07968 -0.13594 0.16345 0.09442 60 27 C 1S 0.24870 -0.19522 0.21617 -0.27106 -0.05332 61 1PX -0.07855 0.08399 -0.05344 0.13764 0.06550 62 1PY -0.07956 0.11782 0.10594 -0.02935 -0.14502 63 1PZ 0.07890 -0.06510 -0.05546 0.05777 0.03516 64 28 H 1S 0.10542 -0.09439 0.12948 -0.19336 -0.04746 65 29 H 1S 0.14006 -0.10536 -0.13224 0.13327 0.04777 66 30 H 1S 0.15057 -0.11464 0.12171 -0.16049 -0.07413 11 12 13 14 15 O O O O O Eigenvalues -- -0.67083 -0.61703 -0.60025 -0.58670 -0.56494 1 1 C 1S 0.18428 0.02513 0.00815 -0.19312 0.06151 2 1PX -0.03890 -0.17855 0.16620 -0.09307 0.03835 3 1PY -0.02292 -0.05091 0.05809 0.10329 0.01624 4 1PZ -0.19110 0.22329 0.16910 0.11503 -0.18123 5 2 C 1S 0.18435 0.02512 0.00818 0.19315 -0.06161 6 1PX 0.03880 0.17865 -0.16617 -0.09295 0.03868 7 1PY -0.02287 -0.05080 0.05804 -0.10328 -0.01561 8 1PZ -0.19115 0.22330 0.16912 -0.11499 0.18123 9 3 C 1S -0.15658 -0.08435 0.00489 -0.16727 0.01151 10 1PX -0.18242 0.04430 -0.24412 0.12907 -0.00852 11 1PY -0.00579 -0.13801 -0.11042 -0.04706 -0.04568 12 1PZ -0.04257 0.11448 0.07729 -0.01655 0.06792 13 4 C 1S -0.15664 -0.08448 0.00496 0.16723 -0.01159 14 1PX 0.18237 -0.04435 0.24420 0.12894 -0.00835 15 1PY -0.00575 -0.13797 -0.11041 0.04700 0.04532 16 1PZ -0.04261 0.11448 0.07723 0.01651 -0.06860 17 5 H 1S 0.19137 -0.16975 -0.06136 0.19161 -0.15768 18 6 C 1S 0.14342 0.01236 0.00098 -0.04883 0.03367 19 1PX -0.02222 0.07075 -0.02027 -0.09085 -0.01597 20 1PY 0.10589 0.00427 -0.24442 -0.20411 0.20429 21 1PZ 0.01621 0.19349 -0.04925 -0.20908 -0.18911 22 7 H 1S 0.09911 -0.06384 -0.09013 -0.03910 0.19561 23 8 H 1S 0.11448 0.09825 -0.11115 -0.19406 -0.01077 24 9 C 1S 0.14337 0.01231 0.00100 0.04885 -0.03357 25 1PX 0.02229 -0.07072 0.02027 -0.09097 -0.01664 26 1PY 0.10581 0.00414 -0.24437 0.20424 -0.20409 27 1PZ 0.01626 0.19351 -0.04909 0.20917 0.18833 28 10 H 1S 0.11445 0.09823 -0.11100 0.19414 0.01043 29 11 H 1S 0.09904 -0.06393 -0.09021 0.03920 -0.19499 30 12 C 1S -0.19100 0.02282 -0.01078 0.04777 -0.07226 31 1PX -0.14653 -0.06168 -0.21990 0.02087 0.16913 32 1PY -0.02305 0.12300 -0.09431 -0.11222 -0.08033 33 1PZ 0.07724 0.14987 -0.12640 -0.23416 -0.10057 34 13 H 1S -0.12141 0.08439 -0.18147 -0.10573 -0.03095 35 14 H 1S -0.17263 -0.11184 -0.00373 0.17093 0.09824 36 15 C 1S 0.19362 -0.02443 0.00883 -0.03919 0.05403 37 1PX -0.01563 -0.14851 -0.14839 0.01847 0.27436 38 1PY -0.02166 0.11027 0.11073 -0.06486 -0.18351 39 1PZ 0.15467 0.14110 -0.16303 -0.19838 0.02289 40 16 H 1S 0.12234 -0.09776 -0.15004 -0.02856 0.24965 41 17 H 1S 0.16818 0.13538 -0.01348 -0.14117 -0.09351 42 18 C 1S -0.14818 -0.02846 0.00419 0.05422 -0.08854 43 1PX 0.02256 -0.27771 0.02162 0.11107 0.16381 44 1PY 0.10971 0.03251 0.24911 -0.05403 -0.05743 45 1PZ 0.00673 0.11446 -0.01991 0.11006 -0.10353 46 19 H 1S -0.12773 0.14282 -0.12601 0.03529 -0.10922 47 20 H 1S -0.10244 -0.17870 -0.08397 0.05258 0.08878 48 21 H 1S 0.19132 -0.16969 -0.06140 -0.19165 0.15752 49 22 C 1S -0.14826 -0.02850 0.00420 -0.05422 0.08851 50 1PX -0.02268 0.27772 -0.02158 0.11101 0.16378 51 1PY 0.10978 0.03265 0.24909 0.05398 0.05736 52 1PZ 0.00664 0.11454 -0.01993 -0.11005 0.10425 53 23 H 1S -0.10248 -0.17872 -0.08408 -0.05253 -0.08898 54 24 H 1S -0.12782 0.14286 -0.12590 -0.03529 0.10957 55 25 C 1S 0.19362 -0.02440 0.00883 0.03918 -0.05397 56 1PX 0.01552 0.14841 0.14851 0.01829 0.27453 57 1PY -0.02161 0.11042 0.11072 0.06483 0.18304 58 1PZ 0.15465 0.14120 -0.16290 0.19839 -0.02264 59 26 H 1S 0.16818 0.13541 -0.01346 0.14115 0.09356 60 27 C 1S -0.19103 0.02284 -0.01078 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57 1PY 0.04826 0.04492 -0.13735 0.05171 -0.02742 58 1PZ 0.15225 0.09984 0.02735 -0.10846 -0.06506 59 26 H 1S -0.12352 -0.15583 0.10544 0.01208 0.08917 60 27 C 1S 0.03998 0.06041 0.06063 -0.07516 -0.02626 61 1PX 0.14935 0.08541 0.09829 -0.11955 -0.05697 62 1PY 0.01707 0.06376 -0.00309 0.13402 0.12905 63 1PZ 0.04885 0.14123 0.07476 0.16218 0.18396 64 28 H 1S 0.10188 0.15751 0.07328 0.16740 0.17987 65 29 H 1S 0.12951 0.11442 -0.13419 0.01536 -0.09192 66 30 H 1S 0.01223 -0.13638 -0.04019 -0.17817 -0.19224 51 52 53 54 55 V V V V V Eigenvalues -- 0.21612 0.22427 0.22565 0.22659 0.23132 1 1 C 1S -0.02143 0.02817 0.04951 0.06287 -0.25518 2 1PX -0.09806 0.01604 -0.03880 0.03783 -0.14905 3 1PY 0.01590 -0.04913 0.07776 0.02271 -0.01637 4 1PZ -0.09629 0.06940 -0.03104 0.01373 0.22716 5 2 C 1S 0.02155 0.02811 -0.04954 0.06257 -0.25519 6 1PX -0.09808 -0.01600 -0.03876 -0.03801 0.14912 7 1PY -0.01598 -0.04911 -0.07779 0.02248 -0.01646 8 1PZ 0.09621 0.06932 0.03087 0.01380 0.22713 9 3 C 1S -0.10623 0.01212 0.16183 -0.06679 0.02041 10 1PX -0.04123 -0.01199 0.14035 0.07028 -0.02684 11 1PY 0.01172 0.03326 0.02737 0.00364 -0.03736 12 1PZ -0.07122 -0.01220 -0.06141 0.01613 -0.03480 13 4 C 1S 0.10633 0.01199 -0.16167 -0.06746 0.01995 14 1PX -0.04114 0.01205 0.14053 -0.06958 0.02739 15 1PY -0.01169 0.03325 -0.02734 0.00368 -0.03745 16 1PZ 0.07129 -0.01222 0.06134 0.01625 -0.03488 17 5 H 1S 0.02752 0.02597 0.04482 -0.04458 0.40171 18 6 C 1S -0.05275 -0.05280 0.12794 0.05969 -0.02837 19 1PX 0.03621 0.03428 0.03573 0.05962 0.00238 20 1PY 0.09290 -0.07759 0.13344 -0.04656 0.00395 21 1PZ -0.08872 0.09281 -0.22543 -0.25890 -0.03568 22 7 H 1S -0.08685 0.12894 -0.31792 -0.19942 -0.00877 23 8 H 1S 0.07205 0.00594 0.03939 0.19441 0.04299 24 9 C 1S 0.05268 -0.05289 -0.12810 0.05923 -0.02866 25 1PX 0.03606 -0.03429 0.03581 -0.05947 -0.00259 26 1PY -0.09283 -0.07759 -0.13338 -0.04699 0.00364 27 1PZ 0.08866 0.09291 0.22604 -0.25854 -0.03598 28 10 H 1S -0.07198 0.00587 -0.03988 0.19462 0.04359 29 11 H 1S 0.08677 0.12909 0.31841 -0.19854 -0.00865 30 12 C 1S 0.08790 -0.11505 0.05861 0.00382 -0.01423 31 1PX -0.10981 -0.02257 0.03154 0.08492 -0.05330 32 1PY -0.08329 -0.09982 0.11528 0.10546 0.02485 33 1PZ -0.12599 -0.10650 0.28415 0.29478 0.10776 34 13 H 1S 0.11672 0.19241 -0.27477 -0.27114 -0.03718 35 14 H 1S -0.13533 -0.02082 0.20145 0.21560 0.11190 36 15 C 1S -0.06646 -0.07253 0.07434 0.06666 -0.01667 37 1PX 0.25347 -0.28441 0.01514 -0.17471 0.07181 38 1PY -0.17416 0.17620 -0.08395 0.04416 -0.11066 39 1PZ 0.04954 0.02852 -0.00584 0.00472 -0.07005 40 16 H 1S -0.25007 0.33132 -0.09923 0.10241 -0.07895 41 17 H 1S 0.21205 -0.18336 -0.01892 -0.16064 0.11338 42 18 C 1S 0.12192 -0.18825 0.00991 -0.05375 -0.16682 43 1PX 0.16196 0.14908 -0.01128 0.06720 -0.01707 44 1PY 0.09290 0.07085 -0.02112 -0.06295 0.17463 45 1PZ -0.14508 -0.03168 -0.07769 -0.08517 -0.07463 46 19 H 1S 0.16731 0.23083 0.01691 0.07684 0.17634 47 20 H 1S -0.21473 0.05923 -0.04843 -0.07793 0.16016 48 21 H 1S -0.02772 0.02599 -0.04494 -0.04477 0.40169 49 22 C 1S -0.12205 -0.18813 -0.00962 -0.05365 -0.16672 50 1PX 0.16154 -0.14905 -0.01105 -0.06722 0.01672 51 1PY -0.09260 0.07086 0.02121 -0.06304 0.17454 52 1PZ 0.14494 -0.03170 0.07796 -0.08507 -0.07478 53 23 H 1S 0.21451 0.05927 0.04855 -0.07801 0.15987 54 24 H 1S -0.16684 0.23074 -0.01730 0.07677 0.17643 55 25 C 1S 0.06637 -0.07255 -0.07445 0.06649 -0.01676 56 1PX 0.25361 0.28409 0.01452 0.17475 -0.07137 57 1PY 0.17413 0.17610 0.08377 0.04436 -0.11039 58 1PZ -0.04922 0.02877 0.00582 0.00488 -0.06995 59 26 H 1S -0.21214 -0.18318 0.01943 -0.16062 0.11305 60 27 C 1S -0.08789 -0.11500 -0.05855 0.00372 -0.01428 61 1PX -0.10977 0.02271 0.03187 -0.08504 0.05319 62 1PY 0.08316 -0.09992 -0.11547 0.10522 0.02480 63 1PZ 0.12588 -0.10680 -0.28484 0.29410 0.10785 64 28 H 1S 0.13532 -0.02109 -0.20201 0.21512 0.11193 65 29 H 1S 0.25016 0.33106 0.09878 0.10264 -0.07852 66 30 H 1S -0.11658 0.19265 0.27533 -0.27059 -0.03721 56 57 58 59 60 V V V V V Eigenvalues -- 0.23157 0.23209 0.23875 0.23996 0.24053 1 1 C 1S -0.12351 -0.17780 0.04647 0.15614 -0.14981 2 1PX 0.03613 0.06285 0.05544 0.11296 -0.10734 3 1PY 0.00683 -0.04603 -0.03532 -0.04095 0.02137 4 1PZ 0.05185 0.09308 -0.03164 -0.10937 0.27808 5 2 C 1S 0.12396 0.17759 0.04624 0.15636 0.14956 6 1PX 0.03584 0.06294 -0.05536 -0.11311 -0.10729 7 1PY -0.00679 0.04604 -0.03531 -0.04099 -0.02135 8 1PZ -0.05221 -0.09285 -0.03132 -0.10968 -0.27787 9 3 C 1S 0.09788 -0.21827 -0.03953 0.01591 0.05433 10 1PX 0.14728 -0.26269 0.06943 -0.01751 0.05682 11 1PY 0.07136 0.03892 -0.05797 0.03637 -0.01118 12 1PZ 0.05441 -0.00325 -0.02865 0.02217 0.04335 13 4 C 1S -0.09792 0.21823 -0.03957 0.01595 -0.05440 14 1PX 0.14723 -0.26273 -0.06935 0.01745 0.05671 15 1PY -0.07127 -0.03897 -0.05794 0.03640 0.01104 16 1PZ -0.05441 0.00332 -0.02860 0.02215 -0.04346 17 5 H 1S -0.11829 -0.18331 -0.07806 -0.23359 -0.35778 18 6 C 1S 0.03452 -0.17910 0.34652 -0.18688 0.04254 19 1PX -0.09731 0.02897 -0.01206 -0.00683 0.03827 20 1PY 0.06764 -0.16549 0.16401 -0.09293 -0.00553 21 1PZ 0.10268 -0.17253 0.02532 -0.02607 0.00978 22 7 H 1S 0.03234 0.09019 -0.28178 0.15022 -0.03523 23 8 H 1S -0.15132 0.32611 -0.29731 0.16738 -0.02873 24 9 C 1S -0.03455 0.17925 0.34653 -0.18691 -0.04188 25 1PX -0.09723 0.02884 0.01206 0.00694 0.03838 26 1PY -0.06770 0.16553 0.16395 -0.09285 0.00587 27 1PZ -0.10249 0.17226 0.02536 -0.02608 -0.00967 28 10 H 1S 0.15119 -0.32597 -0.29727 0.16734 0.02811 29 11 H 1S -0.03210 -0.09057 -0.28177 0.15025 0.03474 30 12 C 1S 0.02742 0.07244 -0.08743 0.06879 -0.25227 31 1PX -0.03473 0.04774 0.00844 0.01084 -0.14657 32 1PY 0.04095 0.09221 -0.05532 0.06576 -0.02555 33 1PZ -0.03243 0.11825 -0.01679 0.02980 0.06840 34 13 H 1S 0.00955 -0.18070 0.09058 -0.08917 0.19500 35 14 H 1S -0.02250 0.03059 0.03951 -0.02241 0.26416 36 15 C 1S 0.06098 0.03673 0.13802 0.05309 -0.04080 37 1PX 0.24135 0.04793 -0.01308 0.05546 0.01797 38 1PY -0.15294 -0.05360 -0.03418 -0.08732 0.04107 39 1PZ -0.06373 -0.03590 0.05701 -0.04460 -0.05903 40 16 H 1S -0.26741 -0.07062 -0.11428 -0.10490 0.04293 41 17 H 1S 0.17109 0.03497 -0.12641 0.03186 0.06364 42 18 C 1S -0.04523 0.01701 -0.17399 -0.26832 0.02690 43 1PX -0.24410 -0.08529 -0.05111 -0.11307 0.08684 44 1PY 0.05766 -0.03254 0.07931 0.12749 -0.04126 45 1PZ 0.13715 0.01829 0.03455 0.12678 -0.07545 46 19 H 1S -0.17124 -0.10126 0.08968 0.09175 0.05059 47 20 H 1S 0.26265 0.02363 0.19611 0.35443 -0.13009 48 21 H 1S 0.11762 0.18367 -0.07849 -0.23313 0.35814 49 22 C 1S 0.04535 -0.01726 -0.17389 -0.26841 -0.02667 50 1PX -0.24408 -0.08535 0.05100 0.11309 0.08670 51 1PY -0.05807 0.03264 0.07928 0.12770 0.04123 52 1PZ -0.13707 -0.01848 0.03444 0.12689 0.07526 53 23 H 1S -0.26279 -0.02351 0.19592 0.35468 0.12973 54 24 H 1S 0.17108 0.10155 0.08965 0.09169 -0.05065 55 25 C 1S -0.06097 -0.03667 0.13802 0.05301 0.04076 56 1PX 0.24147 0.04797 0.01302 -0.05542 0.01810 57 1PY 0.15319 0.05352 -0.03417 -0.08746 -0.04106 58 1PZ 0.06398 0.03589 0.05702 -0.04464 0.05914 59 26 H 1S -0.17129 -0.03501 -0.12639 0.03194 -0.06373 60 27 C 1S -0.02744 -0.07246 -0.08754 0.06932 0.25254 61 1PX -0.03482 0.04778 -0.00839 -0.01112 -0.14679 62 1PY -0.04104 -0.09214 -0.05533 0.06580 0.02541 63 1PZ 0.03205 -0.11791 -0.01676 0.02975 -0.06859 64 28 H 1S 0.02220 -0.03034 0.03962 -0.02287 -0.26451 65 29 H 1S 0.26762 0.07060 -0.11429 -0.10490 -0.04280 66 30 H 1S -0.00933 0.18049 0.09065 -0.08962 -0.19517 61 62 63 64 65 V V V V V Eigenvalues -- 0.24248 0.24292 0.24559 0.24576 0.25218 1 1 C 1S -0.01799 0.08623 0.06416 0.13432 0.06539 2 1PX 0.00053 0.05821 0.04507 0.02278 -0.09754 3 1PY -0.02472 -0.01313 -0.02099 -0.01613 0.07999 4 1PZ 0.01658 -0.13131 -0.05390 -0.08767 0.11471 5 2 C 1S -0.01801 -0.08633 0.06790 -0.13254 -0.06537 6 1PX -0.00048 0.05831 -0.04576 0.02158 -0.09758 7 1PY -0.02473 0.01312 -0.02151 0.01556 -0.07999 8 1PZ 0.01673 0.13138 -0.05636 0.08614 -0.11470 9 3 C 1S -0.01001 -0.08154 -0.00809 0.02262 0.20985 10 1PX 0.01704 -0.09257 0.01811 0.06346 0.32350 11 1PY -0.03935 -0.03331 0.00184 -0.07450 -0.12891 12 1PZ -0.02200 -0.04063 0.00154 -0.04412 -0.03904 13 4 C 1S -0.01005 0.08154 -0.00758 -0.02283 -0.20987 14 1PX -0.01703 -0.09256 -0.01969 0.06298 0.32348 15 1PY -0.03945 0.03326 -0.00017 0.07453 0.12891 16 1PZ -0.02201 0.04064 0.00032 0.04413 0.03893 17 5 H 1S 0.02704 0.18705 -0.10264 0.16951 -0.07233 18 6 C 1S 0.09586 -0.03765 0.08499 -0.12514 -0.28300 19 1PX -0.06899 0.06922 0.04838 0.05946 -0.02160 20 1PY 0.08735 -0.05996 0.03404 -0.04691 -0.08478 21 1PZ 0.01555 -0.03050 -0.04068 -0.05365 0.02795 22 7 H 1S -0.06664 0.01153 -0.10538 0.05049 0.22380 23 8 H 1S -0.11108 0.07956 -0.03591 0.13625 0.18165 24 9 C 1S 0.09578 0.03780 0.08156 0.12732 0.28302 25 1PX 0.06884 0.06922 -0.04998 0.05815 -0.02154 26 1PY 0.08724 0.06009 0.03272 0.04779 0.08474 27 1PZ 0.01555 0.03051 -0.04216 0.05258 -0.02787 28 10 H 1S -0.11094 -0.07969 -0.03215 -0.13714 -0.18168 29 11 H 1S -0.06663 -0.01171 -0.10397 -0.05326 -0.22374 30 12 C 1S 0.34782 -0.26999 -0.13912 -0.08375 0.08682 31 1PX 0.20455 -0.13868 -0.10158 -0.10674 0.00230 32 1PY -0.02748 0.02265 -0.05309 -0.00823 0.07244 33 1PZ -0.03265 0.00928 0.12011 0.11791 -0.03391 34 13 H 1S -0.28083 0.21962 0.07763 0.03015 -0.05891 35 14 H 1S -0.33433 0.24239 0.19861 0.16717 -0.06984 36 15 C 1S -0.18145 0.25746 -0.31508 -0.27135 0.11551 37 1PX -0.09864 0.06717 0.05056 0.06064 -0.01952 38 1PY -0.02263 -0.01071 0.04223 -0.00045 -0.04141 39 1PZ -0.05668 0.10649 -0.22664 -0.21647 0.06153 40 16 H 1S 0.18028 -0.23434 0.22163 0.16667 -0.08481 41 17 H 1S 0.11446 -0.20806 0.35853 0.33594 -0.11635 42 18 C 1S -0.04999 -0.07283 0.00080 -0.12492 -0.11488 43 1PX 0.03055 -0.05913 -0.01525 -0.00692 0.06214 44 1PY 0.05025 0.02649 0.01517 0.10026 0.04416 45 1PZ 0.00580 0.01376 0.11651 0.10305 -0.08528 46 19 H 1S 0.05245 0.03270 -0.05117 0.08592 0.18409 47 20 H 1S 0.04104 0.10080 0.05721 0.16628 0.02384 48 21 H 1S 0.02689 -0.18689 -0.09779 -0.17223 0.07229 49 22 C 1S -0.05013 0.07290 -0.00283 0.12491 0.11489 50 1PX -0.03060 -0.05922 0.01539 -0.00639 0.06220 51 1PY 0.05029 -0.02650 0.01805 -0.09981 -0.04409 52 1PZ 0.00575 -0.01376 0.11927 -0.09976 0.08536 53 23 H 1S 0.04111 -0.10090 0.06191 -0.16462 -0.02381 54 24 H 1S 0.05259 -0.03268 -0.04862 -0.08731 -0.18413 55 25 C 1S -0.18138 -0.25790 -0.32215 0.26255 -0.11552 56 1PX 0.09857 0.06735 -0.05202 0.05909 -0.01951 57 1PY -0.02260 0.01078 0.04215 0.00158 0.04140 58 1PZ -0.05669 -0.10664 -0.23240 0.21019 -0.06157 59 26 H 1S 0.11450 0.20840 0.36735 -0.32590 0.11640 60 27 C 1S 0.34725 0.27021 -0.14142 0.08015 -0.08682 61 1PX -0.20418 -0.13878 0.10439 -0.10398 0.00226 62 1PY -0.02749 -0.02273 -0.05328 0.00680 -0.07245 63 1PZ -0.03263 -0.00932 0.12336 -0.11470 0.03390 64 28 H 1S -0.33373 -0.24257 0.20316 -0.16193 0.06983 65 29 H 1S 0.18019 0.23475 0.22593 -0.16049 0.08480 66 30 H 1S -0.28038 -0.21980 0.07845 -0.02819 0.05891 66 V Eigenvalues -- 0.25561 1 1 C 1S 0.07445 2 1PX -0.04342 3 1PY 0.11504 4 1PZ -0.09074 5 2 C 1S -0.07448 6 1PX -0.04336 7 1PY -0.11503 8 1PZ 0.09082 9 3 C 1S 0.09824 10 1PX 0.14345 11 1PY -0.08130 12 1PZ -0.05815 13 4 C 1S -0.09825 14 1PX 0.14347 15 1PY 0.08131 16 1PZ 0.05810 17 5 H 1S 0.08706 18 6 C 1S -0.12843 19 1PX 0.01705 20 1PY -0.03915 21 1PZ 0.00191 22 7 H 1S 0.08665 23 8 H 1S 0.08929 24 9 C 1S 0.12842 25 1PX 0.01707 26 1PY 0.03912 27 1PZ -0.00186 28 10 H 1S -0.08929 29 11 H 1S -0.08661 30 12 C 1S -0.04734 31 1PX -0.05311 32 1PY 0.02339 33 1PZ -0.01864 34 13 H 1S 0.04791 35 14 H 1S 0.04346 36 15 C 1S -0.03164 37 1PX 0.06336 38 1PY 0.05941 39 1PZ 0.01058 40 16 H 1S 0.01005 41 17 H 1S 0.03609 42 18 C 1S 0.33589 43 1PX -0.07335 44 1PY -0.19437 45 1PZ 0.06225 46 19 H 1S -0.40557 47 20 H 1S -0.21194 48 21 H 1S -0.08698 49 22 C 1S -0.33591 50 1PX -0.07349 51 1PY 0.19427 52 1PZ -0.06247 53 23 H 1S 0.21188 54 24 H 1S 0.40564 55 25 C 1S 0.03180 56 1PX 0.06345 57 1PY -0.05939 58 1PZ -0.01043 59 26 H 1S -0.03630 60 27 C 1S 0.04735 61 1PX -0.05315 62 1PY -0.02338 63 1PZ 0.01856 64 28 H 1S -0.04350 65 29 H 1S -0.01010 66 30 H 1S -0.04791 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10281 2 1PX 0.01302 0.97391 3 1PY -0.01889 0.01890 0.98536 4 1PZ -0.04790 -0.03302 0.00898 1.05292 5 2 C 1S 0.17413 -0.41765 -0.10019 -0.00089 1.10280 6 1PX 0.41764 -0.72624 -0.14772 -0.00328 -0.01303 7 1PY -0.10018 0.14769 0.05524 -0.02697 -0.01890 8 1PZ -0.00102 0.00353 -0.02692 0.05814 -0.04790 9 3 C 1S -0.02355 0.00292 -0.01549 -0.00836 0.19647 10 1PX 0.00281 -0.01737 0.00160 -0.00101 -0.10197 11 1PY -0.00955 0.00947 -0.02988 0.00266 -0.36972 12 1PZ 0.01329 0.01350 0.00824 -0.01577 -0.15166 13 4 C 1S 0.19648 0.04970 0.43246 0.15978 -0.02355 14 1PX 0.10194 0.05847 0.17155 0.06415 -0.00281 15 1PY -0.36972 -0.04256 -0.60125 -0.27336 -0.00955 16 1PZ -0.15167 -0.00108 -0.30076 0.01460 0.01328 17 5 H 1S -0.01076 0.02009 0.01905 -0.00260 0.53771 18 6 C 1S -0.00537 -0.01236 -0.01890 -0.00400 0.03181 19 1PX 0.00309 0.01890 0.02838 0.01219 -0.04320 20 1PY 0.01499 0.00401 0.03585 0.01084 -0.02610 21 1PZ 0.01366 0.00526 0.02834 0.00484 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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 C 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 C 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 C 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.878270 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.868401 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.244324 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.879792 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866045 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.266318 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 C 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 C 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.865374 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873504 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.874115 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.266319 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873509 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865365 25 C 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 C 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 C 4.244323 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866057 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 4.240003 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.868396 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.879790 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878271 Mulliken charges: 1 1 C -0.114991 2 C -0.115002 3 C -0.052916 4 C -0.052926 5 H 0.125885 6 C -0.256437 7 H 0.140664 8 H 0.139836 9 C -0.256444 10 H 0.139843 11 H 0.140668 12 C -0.240003 13 H 0.121730 14 H 0.131599 15 C -0.244324 16 H 0.120208 17 H 0.133955 18 C -0.266318 19 H 0.134626 20 H 0.126496 21 H 0.125885 22 C -0.266319 23 H 0.126491 24 H 0.134635 25 C -0.244323 26 H 0.133943 27 C -0.240003 28 H 0.131604 29 H 0.120210 30 H 0.121729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010893 2 C 0.010883 3 C -0.052916 4 C -0.052926 6 C 0.024063 9 C 0.024068 12 C 0.013325 15 C 0.009838 18 C -0.005196 22 C -0.005193 25 C 0.009830 27 C 0.013330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.1251 Z= 0.5660 Tot= 0.5796 N-N= 4.203031313821D+02 E-N=-7.566905899461D+02 KE=-4.371304766159D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117052 -1.182819 2 O -1.053350 -1.123382 3 O -1.004074 -1.062735 4 O -0.967169 -1.037423 5 O -0.929956 -0.999445 6 O -0.857175 -0.921031 7 O -0.818584 -0.875706 8 O -0.805943 -0.859800 9 O -0.741850 -0.805887 10 O -0.694419 -0.755246 11 O -0.670830 -0.741993 12 O -0.617033 -0.662615 13 O -0.600251 -0.628438 14 O -0.586697 -0.638728 15 O -0.564940 -0.617595 16 O -0.559917 -0.593188 17 O -0.523390 -0.568008 18 O -0.513210 -0.556695 19 O -0.507008 -0.554299 20 O -0.502092 -0.535536 21 O -0.468317 -0.509982 22 O -0.468214 -0.517842 23 O -0.461338 -0.511491 24 O -0.451475 -0.480290 25 O -0.441175 -0.477607 26 O -0.431546 -0.501144 27 O -0.431339 -0.476049 28 O -0.418390 -0.474492 29 O -0.401641 -0.465816 30 O -0.401128 -0.456554 31 O -0.389081 -0.440849 32 O -0.371674 -0.419003 33 O -0.320220 -0.404837 34 V 0.059404 -0.305489 35 V 0.134840 -0.247124 36 V 0.136139 -0.244748 37 V 0.150135 -0.220672 38 V 0.157119 -0.223387 39 V 0.160923 -0.210416 40 V 0.162382 -0.228677 41 V 0.164435 -0.232374 42 V 0.168899 -0.222471 43 V 0.178974 -0.220529 44 V 0.179522 -0.231608 45 V 0.183717 -0.245400 46 V 0.197595 -0.237547 47 V 0.199550 -0.249062 48 V 0.205383 -0.271973 49 V 0.211853 -0.256675 50 V 0.212767 -0.263462 51 V 0.216122 -0.259247 52 V 0.224265 -0.262625 53 V 0.225653 -0.251105 54 V 0.226591 -0.250210 55 V 0.231324 -0.271877 56 V 0.231572 -0.248477 57 V 0.232094 -0.253627 58 V 0.238747 -0.280658 59 V 0.239960 -0.273246 60 V 0.240531 -0.265691 61 V 0.242475 -0.269863 62 V 0.242921 -0.272469 63 V 0.245590 -0.265766 64 V 0.245759 -0.263473 65 V 0.252183 -0.230241 66 V 0.255608 -0.256009 Total kinetic energy from orbitals=-4.371304766159D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C12H18|JD2615|12-Mar-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.7857532949,-0.6433068644,-0.9932 407091|C,-0.7966673202,-0.6364246464,-0.9890980333|C,-0.6696017886,0.8 102321221,-0.4858873236|C,0.6739071212,0.8043918784,-0.4894145175|H,-1 .2074434472,-0.71847053,-2.0096206376|C,1.8268372539,1.5863716777,-0.0 137131827|H,2.1731988151,2.3021219093,-0.7854463892|H,1.544682333,2.19 84003161,0.866608915|C,-1.8133301071,1.6022457286,-0.0046540137|H,-1.5 217264199,2.2114299122,0.8745665441|H,-2.1568587688,2.3213145977,-0.77 45620148|C,2.9613235402,0.6025168085,0.3534619469|H,3.6581451321,1.083 7649857,1.062108712|H,3.5502118161,0.3646649525,-0.5524704017|C,2.4112 685858,-0.6998724603,0.9627212358|H,3.2477981775,-1.3162313549,1.33863 93632|H,1.7891229559,-0.4486631851,1.8442452412|C,1.568245543,-1.52925 4517,-0.0288020844|H,0.8708910192,-2.1812736823,0.5394813066|H,2.22533 40081,-2.2105919313,-0.5993834075|H,1.1904462759,-0.72892849,-2.015896 7922|C,-1.5818450078,-1.5155000977,-0.0205831007|H,-2.2470789755,-2.19 17711315,-0.5877404941|H,-0.8871817627,-2.1728849552,0.544810076|C,-2. 41347111,-0.6787820445,0.9743936523|H,-1.7854824891,-0.432995881,1.853 2980617|C,-2.9547635189,0.6283523019,0.3674512252|H,-3.5496144719,0.39 56514919,-0.53591888|H,-3.2537505325,-1.2878418488,1.3538314083|H,-3.6 442811518,1.1156699375,1.0790862939||Version=EM64W-G09RevD.01|State=1- A|HF=0.0108344|RMSD=4.125e-009|RMSF=4.735e-006|Dipole=0.0002957,-0.043 3519,0.2238922|PG=C01 [X(C12H18)]||@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 15:02:20 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\E1\E1_min+pm6_4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7857532949,-0.6433068644,-0.9932407091 C,0,-0.7966673202,-0.6364246464,-0.9890980333 C,0,-0.6696017886,0.8102321221,-0.4858873236 C,0,0.6739071212,0.8043918784,-0.4894145175 H,0,-1.2074434472,-0.71847053,-2.0096206376 C,0,1.8268372539,1.5863716777,-0.0137131827 H,0,2.1731988151,2.3021219093,-0.7854463892 H,0,1.544682333,2.1984003161,0.866608915 C,0,-1.8133301071,1.6022457286,-0.0046540137 H,0,-1.5217264199,2.2114299122,0.8745665441 H,0,-2.1568587688,2.3213145977,-0.7745620148 C,0,2.9613235402,0.6025168085,0.3534619469 H,0,3.6581451321,1.0837649857,1.062108712 H,0,3.5502118161,0.3646649525,-0.5524704017 C,0,2.4112685858,-0.6998724603,0.9627212358 H,0,3.2477981775,-1.3162313549,1.3386393632 H,0,1.7891229559,-0.4486631851,1.8442452412 C,0,1.568245543,-1.529254517,-0.0288020844 H,0,0.8708910192,-2.1812736823,0.5394813066 H,0,2.2253340081,-2.2105919313,-0.5993834075 H,0,1.1904462759,-0.72892849,-2.0158967922 C,0,-1.5818450078,-1.5155000977,-0.0205831007 H,0,-2.2470789755,-2.1917711315,-0.5877404941 H,0,-0.8871817627,-2.1728849552,0.544810076 C,0,-2.41347111,-0.6787820445,0.9743936523 H,0,-1.7854824891,-0.432995881,1.8532980617 C,0,-2.9547635189,0.6283523019,0.3674512252 H,0,-3.5496144719,0.3956514919,-0.53591888 H,0,-3.2537505325,-1.2878418488,1.3538314083 H,0,-3.6442811518,1.1156699375,1.0790862939 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5824 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5369 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.5256 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.1031 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5369 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.1031 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.5255 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3435 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4721 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.4721 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.1081 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.1087 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.5459 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1087 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1081 calculate D2E/DX2 analytically ! ! R16 R(9,27) 1.5459 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1042 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1064 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.5395 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.105 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.1078 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.5433 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.111 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1052 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1052 calculate D2E/DX2 analytically ! ! R26 R(22,24) 1.111 calculate D2E/DX2 analytically ! ! R27 R(22,25) 1.5433 calculate D2E/DX2 analytically ! ! R28 R(25,26) 1.1078 calculate D2E/DX2 analytically ! ! R29 R(25,27) 1.5395 calculate D2E/DX2 analytically ! ! R30 R(25,29) 1.105 calculate D2E/DX2 analytically ! ! R31 R(27,28) 1.1064 calculate D2E/DX2 analytically ! ! R32 R(27,30) 1.1042 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 85.5421 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 120.9163 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 111.6917 calculate D2E/DX2 analytically ! ! A4 A(4,1,18) 112.1544 calculate D2E/DX2 analytically ! ! A5 A(4,1,21) 113.8096 calculate D2E/DX2 analytically ! ! A6 A(18,1,21) 110.6598 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 85.5423 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 111.692 calculate D2E/DX2 analytically ! ! A9 A(1,2,22) 120.9196 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 113.8084 calculate D2E/DX2 analytically ! ! A11 A(3,2,22) 112.1527 calculate D2E/DX2 analytically ! ! A12 A(5,2,22) 110.6589 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 94.4576 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 123.3137 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 141.2734 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 94.4579 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.3189 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 141.2632 calculate D2E/DX2 analytically ! ! A19 A(4,6,7) 111.277 calculate D2E/DX2 analytically ! ! A20 A(4,6,8) 110.5187 calculate D2E/DX2 analytically ! ! A21 A(4,6,12) 108.2665 calculate D2E/DX2 analytically ! ! A22 A(7,6,8) 106.0205 calculate D2E/DX2 analytically ! ! A23 A(7,6,12) 110.3112 calculate D2E/DX2 analytically ! ! A24 A(8,6,12) 110.4569 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 110.5195 calculate D2E/DX2 analytically ! ! A26 A(3,9,11) 111.277 calculate D2E/DX2 analytically ! ! A27 A(3,9,27) 108.265 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 106.0208 calculate D2E/DX2 analytically ! ! A29 A(10,9,27) 110.4551 calculate D2E/DX2 analytically ! ! A30 A(11,9,27) 110.3135 calculate D2E/DX2 analytically ! ! A31 A(6,12,13) 109.7647 calculate D2E/DX2 analytically ! ! A32 A(6,12,14) 109.4477 calculate D2E/DX2 analytically ! ! A33 A(6,12,15) 111.728 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 106.4569 calculate D2E/DX2 analytically ! ! A35 A(13,12,15) 109.8888 calculate D2E/DX2 analytically ! ! A36 A(14,12,15) 109.4122 calculate D2E/DX2 analytically ! ! A37 A(12,15,16) 109.6357 calculate D2E/DX2 analytically ! ! A38 A(12,15,17) 108.8891 calculate D2E/DX2 analytically ! ! A39 A(12,15,18) 113.3012 calculate D2E/DX2 analytically ! ! A40 A(16,15,17) 106.316 calculate D2E/DX2 analytically ! ! A41 A(16,15,18) 109.4113 calculate D2E/DX2 analytically ! ! A42 A(17,15,18) 109.0463 calculate D2E/DX2 analytically ! ! A43 A(1,18,15) 111.9784 calculate D2E/DX2 analytically ! ! A44 A(1,18,19) 110.0126 calculate D2E/DX2 analytically ! ! A45 A(1,18,20) 109.6685 calculate D2E/DX2 analytically ! ! A46 A(15,18,19) 109.2465 calculate D2E/DX2 analytically ! ! A47 A(15,18,20) 109.7684 calculate D2E/DX2 analytically ! ! A48 A(19,18,20) 105.9885 calculate D2E/DX2 analytically ! ! A49 A(2,22,23) 109.6692 calculate D2E/DX2 analytically ! ! A50 A(2,22,24) 110.0126 calculate D2E/DX2 analytically ! ! A51 A(2,22,25) 111.9774 calculate D2E/DX2 analytically ! ! A52 A(23,22,24) 105.9875 calculate D2E/DX2 analytically ! ! A53 A(23,22,25) 109.7698 calculate D2E/DX2 analytically ! ! A54 A(24,22,25) 109.2465 calculate D2E/DX2 analytically ! ! A55 A(22,25,26) 109.0454 calculate D2E/DX2 analytically ! ! A56 A(22,25,27) 113.3057 calculate D2E/DX2 analytically ! ! A57 A(22,25,29) 109.4102 calculate D2E/DX2 analytically ! ! A58 A(26,25,27) 108.8883 calculate D2E/DX2 analytically ! ! A59 A(26,25,29) 106.3158 calculate D2E/DX2 analytically ! ! A60 A(27,25,29) 109.6339 calculate D2E/DX2 analytically ! ! A61 A(9,27,25) 111.7274 calculate D2E/DX2 analytically ! ! A62 A(9,27,28) 109.4479 calculate D2E/DX2 analytically ! ! A63 A(9,27,30) 109.7646 calculate D2E/DX2 analytically ! ! A64 A(25,27,28) 109.4129 calculate D2E/DX2 analytically ! ! A65 A(25,27,30) 109.8883 calculate D2E/DX2 analytically ! ! A66 A(28,27,30) 106.4573 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) 113.8752 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,22) -113.2152 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) 113.2158 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,5) -132.9086 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,22) 0.0009 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -113.8772 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,5) -0.0016 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,22) 132.9079 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0004 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 170.9487 calculate D2E/DX2 analytically ! ! D12 D(18,1,4,3) -121.6463 calculate D2E/DX2 analytically ! ! D13 D(18,1,4,6) 49.302 calculate D2E/DX2 analytically ! ! D14 D(21,1,4,3) 111.7667 calculate D2E/DX2 analytically ! ! D15 D(21,1,4,6) -77.285 calculate D2E/DX2 analytically ! ! D16 D(2,1,18,15) -116.0953 calculate D2E/DX2 analytically ! ! D17 D(2,1,18,19) 5.5934 calculate D2E/DX2 analytically ! ! D18 D(2,1,18,20) 121.7925 calculate D2E/DX2 analytically ! ! D19 D(4,1,18,15) -17.699 calculate D2E/DX2 analytically ! ! D20 D(4,1,18,19) 103.9898 calculate D2E/DX2 analytically ! ! D21 D(4,1,18,20) -139.8111 calculate D2E/DX2 analytically ! ! D22 D(21,1,18,15) 110.5707 calculate D2E/DX2 analytically ! ! D23 D(21,1,18,19) -127.7405 calculate D2E/DX2 analytically ! ! D24 D(21,1,18,20) -11.5414 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0004 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) -170.9716 calculate D2E/DX2 analytically ! ! D27 D(5,2,3,4) -111.7661 calculate D2E/DX2 analytically ! ! D28 D(5,2,3,9) 77.2619 calculate D2E/DX2 analytically ! ! D29 D(22,2,3,4) 121.6507 calculate D2E/DX2 analytically ! ! D30 D(22,2,3,9) -49.3214 calculate D2E/DX2 analytically ! ! D31 D(1,2,22,23) -121.7364 calculate D2E/DX2 analytically ! ! D32 D(1,2,22,24) -5.5381 calculate D2E/DX2 analytically ! ! D33 D(1,2,22,25) 116.1499 calculate D2E/DX2 analytically ! ! D34 D(3,2,22,23) 139.8665 calculate D2E/DX2 analytically ! ! D35 D(3,2,22,24) -103.9353 calculate D2E/DX2 analytically ! ! D36 D(3,2,22,25) 17.7527 calculate D2E/DX2 analytically ! ! D37 D(5,2,22,23) 11.6005 calculate D2E/DX2 analytically ! ! D38 D(5,2,22,24) 127.7988 calculate D2E/DX2 analytically ! ! D39 D(5,2,22,25) -110.5132 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,1) -0.0005 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,6) -167.8725 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,1) 167.9002 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,6) 0.0281 calculate D2E/DX2 analytically ! ! D44 D(2,3,9,10) 140.7484 calculate D2E/DX2 analytically ! ! D45 D(2,3,9,11) -101.7361 calculate D2E/DX2 analytically ! ! D46 D(2,3,9,27) 19.6525 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) -24.7702 calculate D2E/DX2 analytically ! ! D48 D(4,3,9,11) 92.7453 calculate D2E/DX2 analytically ! ! D49 D(4,3,9,27) -145.8661 calculate D2E/DX2 analytically ! ! D50 D(1,4,6,7) 101.711 calculate D2E/DX2 analytically ! ! D51 D(1,4,6,8) -140.7744 calculate D2E/DX2 analytically ! ! D52 D(1,4,6,12) -19.6759 calculate D2E/DX2 analytically ! ! D53 D(3,4,6,7) -92.8057 calculate D2E/DX2 analytically ! ! D54 D(3,4,6,8) 24.7089 calculate D2E/DX2 analytically ! ! D55 D(3,4,6,12) 145.8074 calculate D2E/DX2 analytically ! ! D56 D(4,6,12,13) -157.7509 calculate D2E/DX2 analytically ! ! D57 D(4,6,12,14) 85.7543 calculate D2E/DX2 analytically ! ! D58 D(4,6,12,15) -35.5875 calculate D2E/DX2 analytically ! ! D59 D(7,6,12,13) 80.2681 calculate D2E/DX2 analytically ! ! D60 D(7,6,12,14) -36.2267 calculate D2E/DX2 analytically ! ! D61 D(7,6,12,15) -157.5686 calculate D2E/DX2 analytically ! ! D62 D(8,6,12,13) -36.6141 calculate D2E/DX2 analytically ! ! D63 D(8,6,12,14) -153.1089 calculate D2E/DX2 analytically ! ! D64 D(8,6,12,15) 85.5493 calculate D2E/DX2 analytically ! ! D65 D(3,9,27,25) 35.6144 calculate D2E/DX2 analytically ! ! D66 D(3,9,27,28) -85.7279 calculate D2E/DX2 analytically ! ! D67 D(3,9,27,30) 157.7768 calculate D2E/DX2 analytically ! ! D68 D(10,9,27,25) -85.5213 calculate D2E/DX2 analytically ! ! D69 D(10,9,27,28) 153.1363 calculate D2E/DX2 analytically ! ! D70 D(10,9,27,30) 36.641 calculate D2E/DX2 analytically ! ! D71 D(11,9,27,25) 157.5959 calculate D2E/DX2 analytically ! ! D72 D(11,9,27,28) 36.2536 calculate D2E/DX2 analytically ! ! D73 D(11,9,27,30) -80.2418 calculate D2E/DX2 analytically ! ! D74 D(6,12,15,16) -172.2627 calculate D2E/DX2 analytically ! ! D75 D(6,12,15,17) -56.3286 calculate D2E/DX2 analytically ! ! D76 D(6,12,15,18) 65.1986 calculate D2E/DX2 analytically ! ! D77 D(13,12,15,16) -50.1706 calculate D2E/DX2 analytically ! ! D78 D(13,12,15,17) 65.7635 calculate D2E/DX2 analytically ! ! D79 D(13,12,15,18) -172.7093 calculate D2E/DX2 analytically ! ! D80 D(14,12,15,16) 66.3749 calculate D2E/DX2 analytically ! ! D81 D(14,12,15,17) -177.691 calculate D2E/DX2 analytically ! ! D82 D(14,12,15,18) -56.1638 calculate D2E/DX2 analytically ! ! D83 D(12,15,18,1) -33.9776 calculate D2E/DX2 analytically ! ! D84 D(12,15,18,19) -156.1052 calculate D2E/DX2 analytically ! ! D85 D(12,15,18,20) 88.0774 calculate D2E/DX2 analytically ! ! D86 D(16,15,18,1) -156.6407 calculate D2E/DX2 analytically ! ! D87 D(16,15,18,19) 81.2317 calculate D2E/DX2 analytically ! ! D88 D(16,15,18,20) -34.5857 calculate D2E/DX2 analytically ! ! D89 D(17,15,18,1) 87.4614 calculate D2E/DX2 analytically ! ! D90 D(17,15,18,19) -34.6662 calculate D2E/DX2 analytically ! ! D91 D(17,15,18,20) -150.4836 calculate D2E/DX2 analytically ! ! D92 D(2,22,25,26) -87.5122 calculate D2E/DX2 analytically ! ! D93 D(2,22,25,27) 33.9281 calculate D2E/DX2 analytically ! ! D94 D(2,22,25,29) 156.5911 calculate D2E/DX2 analytically ! ! D95 D(23,22,25,26) 150.4316 calculate D2E/DX2 analytically ! ! D96 D(23,22,25,27) -88.1281 calculate D2E/DX2 analytically ! ! D97 D(23,22,25,29) 34.5349 calculate D2E/DX2 analytically ! ! D98 D(24,22,25,26) 34.6146 calculate D2E/DX2 analytically ! ! D99 D(24,22,25,27) 156.0549 calculate D2E/DX2 analytically ! ! D100 D(24,22,25,29) -81.282 calculate D2E/DX2 analytically ! ! D101 D(22,25,27,9) -65.1917 calculate D2E/DX2 analytically ! ! D102 D(22,25,27,28) 56.1709 calculate D2E/DX2 analytically ! ! D103 D(22,25,27,30) 172.717 calculate D2E/DX2 analytically ! ! D104 D(26,25,27,9) 56.3368 calculate D2E/DX2 analytically ! ! D105 D(26,25,27,28) 177.6994 calculate D2E/DX2 analytically ! ! D106 D(26,25,27,30) -65.7545 calculate D2E/DX2 analytically ! ! D107 D(29,25,27,9) 172.2692 calculate D2E/DX2 analytically ! ! D108 D(29,25,27,28) -66.3681 calculate D2E/DX2 analytically ! ! D109 D(29,25,27,30) 50.1779 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 0.785753 -0.643307 -0.993241 2 6 0 -0.796667 -0.636425 -0.989098 3 6 0 -0.669602 0.810232 -0.485887 4 6 0 0.673907 0.804392 -0.489415 5 1 0 -1.207443 -0.718471 -2.009621 6 6 0 1.826837 1.586372 -0.013713 7 1 0 2.173199 2.302122 -0.785446 8 1 0 1.544682 2.198400 0.866609 9 6 0 -1.813330 1.602246 -0.004654 10 1 0 -1.521726 2.211430 0.874567 11 1 0 -2.156859 2.321315 -0.774562 12 6 0 2.961324 0.602517 0.353462 13 1 0 3.658145 1.083765 1.062109 14 1 0 3.550212 0.364665 -0.552470 15 6 0 2.411269 -0.699872 0.962721 16 1 0 3.247798 -1.316231 1.338639 17 1 0 1.789123 -0.448663 1.844245 18 6 0 1.568246 -1.529255 -0.028802 19 1 0 0.870891 -2.181274 0.539481 20 1 0 2.225334 -2.210592 -0.599383 21 1 0 1.190446 -0.728928 -2.015897 22 6 0 -1.581845 -1.515500 -0.020583 23 1 0 -2.247079 -2.191771 -0.587740 24 1 0 -0.887182 -2.172885 0.544810 25 6 0 -2.413471 -0.678782 0.974394 26 1 0 -1.785482 -0.432996 1.853298 27 6 0 -2.954764 0.628352 0.367451 28 1 0 -3.549614 0.395651 -0.535919 29 1 0 -3.253751 -1.287842 1.353831 30 1 0 -3.644281 1.115670 1.079086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582441 0.000000 3 C 2.118547 1.536939 0.000000 4 C 1.536939 2.118543 1.343526 0.000000 5 H 2.238640 1.103148 2.224403 2.858254 0.000000 6 C 2.648546 3.574210 2.656605 1.472084 4.301489 7 H 3.262474 4.182898 3.224436 2.139791 4.695884 8 H 3.479988 4.118470 2.942671 2.130800 4.935081 9 C 3.574219 2.648467 1.472068 2.656673 3.126134 10 H 4.118578 3.479832 2.130799 2.942959 4.123303 11 H 4.182794 3.262571 2.139775 3.224221 3.415707 12 C 2.845837 4.178509 3.732462 2.446113 4.970693 13 H 3.931650 5.197293 4.604401 3.375048 6.029720 14 H 2.975318 4.481984 4.243794 2.910406 5.092323 15 C 2.543872 3.755593 3.724331 2.718443 4.682973 16 H 3.457189 4.715740 4.816302 3.803122 5.605117 17 H 3.015951 3.840495 3.613816 2.873990 4.889222 18 C 1.525562 2.704094 3.269570 2.541242 3.505062 19 H 2.172977 2.739318 3.517614 3.164116 3.599609 20 H 2.164232 3.429631 4.185560 3.392513 3.999895 21 H 1.103147 2.238636 2.858273 2.224417 2.397921 22 C 2.704128 1.525549 2.541206 3.269575 2.175248 23 H 3.429321 2.164228 3.392762 4.185549 2.296345 24 H 2.739329 2.172965 3.163648 3.517214 2.956857 25 C 3.756046 2.543845 2.718578 3.724841 3.218761 26 H 3.841649 3.016348 2.874473 3.614973 3.916346 27 C 4.178524 2.845570 2.446064 3.732621 3.243074 28 H 4.481517 2.974772 2.910129 4.243509 2.983091 29 H 4.716117 3.457010 3.803197 4.816793 3.977985 30 H 5.197475 3.931428 3.375078 4.604763 4.340779 6 7 8 9 10 6 C 0.000000 7 H 1.108078 0.000000 8 H 1.108674 1.770615 0.000000 9 C 3.640213 4.122120 3.520049 0.000000 10 H 3.520315 4.051708 3.066447 1.108678 0.000000 11 H 4.121755 4.330114 4.050920 1.108075 1.770619 12 C 1.545913 2.192467 2.194775 4.891321 4.791439 13 H 2.182589 2.665130 2.397365 5.598558 5.304514 14 H 2.180102 2.388343 3.065701 5.531663 5.583147 15 C 2.553800 3.482059 3.026581 4.907423 4.894068 16 H 3.503297 4.331164 3.933961 5.994745 5.950472 17 H 2.755866 3.824867 2.832396 4.538978 4.356386 18 C 3.126376 3.951952 3.833761 4.608897 4.935253 19 H 3.926195 4.853069 4.443259 4.670776 5.013257 20 H 3.862479 4.516849 4.695917 5.585897 5.980574 21 H 3.126395 3.415710 4.123539 4.301412 4.935217 22 C 4.608771 5.409215 4.935113 3.126368 3.833395 23 H 5.585755 6.306585 5.980484 3.862990 4.696026 24 H 4.670103 5.582222 5.012549 3.925719 4.442252 25 C 4.907901 5.746335 4.894566 2.553780 3.026301 26 H 4.540091 5.487713 4.357499 2.755897 2.832044 27 C 4.891502 5.516038 4.791578 1.545898 2.194743 28 H 5.531433 6.037175 5.582907 2.180091 3.065754 29 H 5.995303 6.849535 5.951154 3.503270 3.933765 30 H 5.599010 6.223120 5.304978 2.182574 2.397448 11 12 13 14 15 11 H 0.000000 12 C 5.515659 0.000000 13 H 6.222472 1.104237 0.000000 14 H 6.037256 1.106380 1.770768 0.000000 15 C 5.745739 1.539472 2.178518 2.173991 0.000000 16 H 6.848918 2.175830 2.450477 2.548168 1.104986 17 H 5.486502 2.168287 2.540338 3.083372 1.107816 18 C 5.409200 2.575120 3.519323 2.790941 1.543270 19 H 5.582766 3.486259 4.324627 3.853949 2.178634 20 H 6.306542 3.059931 3.958067 2.896455 2.181058 21 H 4.695673 3.243858 4.341603 2.984302 3.219226 22 C 3.952249 5.026558 5.948605 5.491442 4.192504 23 H 4.517852 5.985095 6.951461 6.336023 5.131266 24 H 4.852901 4.748733 5.615458 5.228159 3.636508 25 C 3.482137 5.560189 6.322878 6.243846 4.824800 26 H 3.824892 5.084679 5.706104 5.907082 4.298496 27 C 2.192480 5.916160 6.664871 6.574990 5.559931 28 H 2.388493 6.574656 7.414782 7.099913 6.243254 29 H 4.331194 6.572773 7.313270 7.256629 5.708863 30 H 2.664961 6.665123 7.302516 7.415303 6.322928 16 17 18 19 20 16 H 0.000000 17 H 1.770888 0.000000 18 C 2.176275 2.173654 0.000000 19 H 2.652666 2.355313 1.111026 0.000000 20 H 2.366695 3.044010 1.105237 1.769855 0.000000 21 H 3.978760 3.916332 2.175270 2.956582 2.296264 22 C 5.021220 3.997393 3.150131 2.602468 3.913154 23 H 5.888224 5.024331 3.912549 3.315490 4.472468 24 H 4.296752 3.438616 2.602386 1.758101 3.316377 25 C 5.708676 4.297836 4.193301 3.637810 5.132419 26 H 5.136039 3.574651 3.998947 3.440772 5.026146 27 C 6.572396 5.083831 5.026917 4.749655 5.985631 28 H 7.255986 5.905943 5.491350 5.228566 6.336132 29 H 6.501628 5.135689 5.022111 4.298145 5.889557 30 H 7.313157 5.705654 5.949242 5.616742 6.952241 21 22 23 24 25 21 H 0.000000 22 C 3.505078 0.000000 23 H 3.999515 1.105236 0.000000 24 H 3.599829 1.111027 1.769844 0.000000 25 C 4.683222 1.543269 2.181074 2.178634 0.000000 26 H 4.890235 2.173641 3.043851 2.355058 1.107815 27 C 4.970445 2.575185 3.060442 3.486156 1.539473 28 H 5.091482 2.791091 2.897247 3.854076 2.173999 29 H 5.605206 2.176261 2.366469 2.653010 1.104987 30 H 6.029598 3.519371 3.958491 4.324539 2.178511 26 27 28 29 30 26 H 0.000000 27 C 2.168276 0.000000 28 H 3.083371 1.106379 0.000000 29 H 1.770887 2.175808 2.548105 0.000000 30 H 2.540256 1.104236 1.770771 2.450483 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791232 -0.616407 -1.022222 2 6 0 -0.791209 -0.616439 -1.021959 3 6 0 -0.671694 0.817013 -0.480560 4 6 0 0.671832 0.817044 -0.480793 5 1 0 -1.199121 -0.673378 -2.045336 6 6 0 1.820168 1.591189 0.018261 7 1 0 2.165292 2.328475 -0.733494 8 1 0 1.533187 2.178631 0.913645 9 6 0 -1.820045 1.591169 0.018397 10 1 0 -1.533260 2.178263 0.914077 11 1 0 -2.164821 2.328758 -0.733216 12 6 0 2.958035 0.602903 0.362349 13 1 0 3.651010 1.068336 1.085190 14 1 0 3.550175 0.391498 -0.548011 15 6 0 2.412179 -0.717415 0.935740 16 1 0 3.250467 -1.339846 1.297466 17 1 0 1.786784 -0.492158 1.821965 18 6 0 1.575218 -1.524045 -0.079408 19 1 0 0.879325 -2.193779 0.469744 20 1 0 2.236671 -2.187306 -0.666019 21 1 0 1.198800 -0.673357 -2.045734 22 6 0 -1.574914 -1.524055 -0.078910 23 1 0 -2.235797 -2.188027 -0.665358 24 1 0 -0.878775 -2.193092 0.470782 25 6 0 -2.412621 -0.717382 0.935587 26 1 0 -1.787867 -0.492103 1.822258 27 6 0 -2.958125 0.602926 0.361837 28 1 0 -3.549738 0.391513 -0.548862 29 1 0 -3.251161 -1.339819 1.296722 30 1 0 -3.651506 1.068386 1.084269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7387965 0.7180882 0.6063375 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.495211037355 -1.164839994416 -1.931719503059 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 -1.495169038852 -1.164901761947 -1.931222288143 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 -1.269317902795 1.543930452252 -0.908125949718 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 1.269578692171 1.543988880311 -0.908566792285 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 H5 Shell 5 S 6 bf 17 - 17 -2.266009809314 -1.272499397242 -3.865125297816 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 C6 Shell 6 SP 6 bf 18 - 21 3.439619283568 3.006912225750 0.034508571210 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 22 - 22 4.091809732013 4.400179643581 -1.386103482720 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 23 - 23 2.897303926580 4.117015635677 1.726538548706 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 C9 Shell 9 SP 6 bf 24 - 27 -3.439386810094 3.006873510987 0.034765546298 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 H10 Shell 10 S 6 bf 28 - 28 -2.897440552312 4.116319975067 1.727354512266 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 H11 Shell 11 S 6 bf 29 - 29 -4.090919437150 4.400714122227 -1.385577812547 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 C12 Shell 12 SP 6 bf 30 - 33 5.589876251692 1.139322046554 0.684740018185 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 34 - 34 6.899409268051 2.018861693388 2.050711049102 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 35 - 35 6.708858276080 0.739824246350 -1.035590383701 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 C15 Shell 15 SP 6 bf 36 - 39 4.558357893637 -1.355717201433 1.768291571333 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 40 - 40 6.142493249535 -2.531942780240 2.451855066632 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 41 - 41 3.376532234858 -0.930043401503 3.443015485589 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 C18 Shell 18 SP 6 bf 42 - 45 2.976729813316 -2.880027196443 -0.150058961130 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 H19 Shell 19 S 6 bf 46 - 46 1.661683739045 -4.145641610297 0.887688154132 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 47 - 47 4.226695045400 -4.133409296572 -1.258594402632 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 48 - 48 2.265403618159 -1.272460890341 -3.865877607487 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 C22 Shell 22 SP 6 bf 49 - 52 -2.976155554001 -2.880046509051 -0.149118900731 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 H23 Shell 23 S 6 bf 53 - 53 -4.225043917094 -4.134771639895 -1.257344326449 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 54 - 54 -1.660644588842 -4.144343583667 0.889649387809 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 C25 Shell 25 SP 6 bf 55 - 58 -4.559192579615 -1.355656138692 1.768002304465 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 H26 Shell 26 S 6 bf 59 - 59 -3.378579610747 -0.929939684368 3.443567996421 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 C27 Shell 27 SP 6 bf 60 - 63 -5.590045883474 1.139364759062 0.683773093492 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 H28 Shell 28 S 6 bf 64 - 64 -6.708033141641 0.739852649108 -1.037199107600 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 -6.143803842063 -2.531891898845 2.450449217631 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -6.900345408009 2.018957779965 2.048970743165 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 420.3031313821 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\jd2615\Desktop\TS\Tasks\E1\E1_min+pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108343917207E-01 A.U. after 2 cycles NFock= 1 Conv=0.85D-09 -V/T= 1.0002 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=1.79D-01 Max=3.72D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=2.86D-02 Max=1.68D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=7.45D-03 Max=1.47D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=1.19D-03 Max=9.09D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=1.65D-04 Max=9.40D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=2.55D-05 Max=1.15D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 91 RMS=3.59D-06 Max=2.12D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=4.31D-07 Max=2.25D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=6.03D-08 Max=4.12D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=7.51D-09 Max=5.15D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 84.88 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 -- -1.11705 -1.05335 -1.00407 -0.96717 -0.92996 Alpha occ. eigenvalues -- -0.85718 -0.81858 -0.80594 -0.74185 -0.69442 Alpha occ. eigenvalues -- -0.67083 -0.61703 -0.60025 -0.58670 -0.56494 Alpha occ. eigenvalues -- -0.55992 -0.52339 -0.51321 -0.50701 -0.50209 Alpha occ. eigenvalues -- -0.46832 -0.46821 -0.46134 -0.45147 -0.44118 Alpha occ. eigenvalues -- -0.43155 -0.43134 -0.41839 -0.40164 -0.40113 Alpha occ. eigenvalues -- -0.38908 -0.37167 -0.32022 Alpha virt. eigenvalues -- 0.05940 0.13484 0.13614 0.15013 0.15712 Alpha virt. eigenvalues -- 0.16092 0.16238 0.16444 0.16890 0.17897 Alpha virt. eigenvalues -- 0.17952 0.18372 0.19759 0.19955 0.20538 Alpha virt. eigenvalues -- 0.21185 0.21277 0.21612 0.22427 0.22565 Alpha virt. eigenvalues -- 0.22659 0.23132 0.23157 0.23209 0.23875 Alpha virt. eigenvalues -- 0.23996 0.24053 0.24248 0.24292 0.24559 Alpha virt. eigenvalues -- 0.24576 0.25218 0.25561 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11705 -1.05335 -1.00407 -0.96717 -0.92996 1 1 C 1S 0.37311 -0.13379 -0.21253 0.12354 -0.11125 2 1PX -0.07615 -0.08427 0.11738 0.03036 -0.07232 3 1PY 0.07291 -0.00814 -0.06888 -0.14053 0.07462 4 1PZ 0.06240 -0.04447 0.02433 0.03097 -0.03527 5 2 C 1S 0.37313 0.13375 -0.21253 0.12356 0.11123 6 1PX 0.07616 -0.08431 -0.11737 -0.03036 -0.07231 7 1PY 0.07292 0.00814 -0.06888 -0.14054 -0.07460 8 1PZ 0.06237 0.04447 0.02435 0.03099 0.03530 9 3 C 1S 0.37756 0.14369 -0.16348 -0.26955 -0.10444 10 1PX 0.08840 -0.12731 -0.15745 -0.02668 0.09783 11 1PY -0.10253 -0.00378 0.09886 -0.10798 -0.07778 12 1PZ -0.01785 0.02214 0.07505 -0.03447 -0.03030 13 4 C 1S 0.37754 -0.14374 -0.16347 -0.26953 0.10450 14 1PX -0.08842 -0.12725 0.15748 0.02669 0.09780 15 1PY -0.10253 0.00380 0.09887 -0.10796 0.07779 16 1PZ -0.01780 -0.02213 0.07503 -0.03450 0.03032 17 5 H 1S 0.12952 0.05715 -0.08042 0.05268 0.05008 18 6 C 1S 0.16022 -0.27285 0.20473 -0.30993 0.33549 19 1PX -0.03534 -0.02754 0.08363 0.04177 0.01642 20 1PY -0.06262 0.07352 -0.03089 0.00450 0.00466 21 1PZ -0.01303 -0.00488 0.03762 0.01419 -0.00487 22 7 H 1S 0.05551 -0.10320 0.08243 -0.13722 0.15689 23 8 H 1S 0.06057 -0.10297 0.08926 -0.14013 0.14610 24 9 C 1S 0.16025 0.27289 0.20468 -0.30996 -0.33546 25 1PX 0.03533 -0.02757 -0.08363 -0.04177 0.01644 26 1PY -0.06263 -0.07352 -0.03088 0.00450 -0.00466 27 1PZ -0.01304 0.00486 0.03760 0.01420 0.00488 28 10 H 1S 0.06057 0.10300 0.08924 -0.14012 -0.14608 29 11 H 1S 0.05552 0.10321 0.08240 -0.13725 -0.15688 30 12 C 1S 0.13886 -0.31966 0.33572 -0.09721 0.14186 31 1PX -0.04859 0.06533 -0.03208 0.03537 -0.03170 32 1PY -0.01755 0.02224 -0.01939 -0.10057 0.13295 33 1PZ -0.00734 0.00078 0.01880 0.02670 -0.03494 34 13 H 1S 0.04583 -0.12360 0.14654 -0.04619 0.07140 35 14 H 1S 0.05905 -0.13373 0.13827 -0.03454 0.05502 36 15 C 1S 0.15810 -0.29748 0.28976 0.17539 -0.22138 37 1PX -0.03171 0.00805 0.02766 -0.04025 0.04400 38 1PY 0.01371 -0.04307 0.05065 -0.08953 0.10832 39 1PZ -0.04343 0.05405 -0.02163 -0.02945 0.02946 40 16 H 1S 0.05308 -0.11504 0.12625 0.08571 -0.11089 41 17 H 1S 0.06994 -0.12267 0.12108 0.06831 -0.08706 42 18 C 1S 0.21366 -0.22283 0.09279 0.32846 -0.33427 43 1PX -0.03749 -0.03640 0.07899 -0.00910 -0.03456 44 1PY 0.06619 -0.06381 0.00948 -0.01128 -0.00538 45 1PZ -0.01660 -0.01856 0.06936 0.00971 -0.01960 46 19 H 1S 0.09624 -0.07068 0.03407 0.17165 -0.13156 47 20 H 1S 0.07540 -0.09095 0.04511 0.14764 -0.15685 48 21 H 1S 0.12951 -0.05715 -0.08043 0.05268 -0.05009 49 22 C 1S 0.21368 0.22281 0.09275 0.32851 0.33423 50 1PX 0.03747 -0.03645 -0.07900 0.00908 -0.03459 51 1PY 0.06619 0.06381 0.00947 -0.01128 0.00538 52 1PZ -0.01663 0.01854 0.06933 0.00971 0.01959 53 23 H 1S 0.07540 0.09093 0.04508 0.14768 0.15683 54 24 H 1S 0.09625 0.07067 0.03405 0.17166 0.13153 55 25 C 1S 0.15810 0.29752 0.28971 0.17543 0.22138 56 1PX 0.03173 0.00808 -0.02764 0.04028 0.04402 57 1PY 0.01371 0.04308 0.05064 -0.08954 -0.10832 58 1PZ -0.04342 -0.05404 -0.02162 -0.02942 -0.02942 59 26 H 1S 0.06993 0.12269 0.12107 0.06833 0.08707 60 27 C 1S 0.13888 0.31972 0.33565 -0.09721 -0.14187 61 1PX 0.04859 0.06534 0.03206 -0.03538 -0.03172 62 1PY -0.01754 -0.02223 -0.01938 -0.10059 -0.13294 63 1PZ -0.00733 -0.00074 0.01883 0.02669 0.03493 64 28 H 1S 0.05906 0.13376 0.13823 -0.03454 -0.05503 65 29 H 1S 0.05308 0.11506 0.12623 0.08573 0.11089 66 30 H 1S 0.04584 0.12363 0.14651 -0.04619 -0.07141 6 7 8 9 10 O O O O O Eigenvalues -- -0.85718 -0.81858 -0.80594 -0.74185 -0.69442 1 1 C 1S 0.25152 -0.04140 0.26111 0.20431 -0.20606 2 1PX 0.12980 0.09222 -0.02900 0.10470 -0.07684 3 1PY -0.00344 -0.14274 -0.10411 -0.03579 -0.15653 4 1PZ 0.02312 0.05532 -0.10463 -0.03753 0.03463 5 2 C 1S -0.25148 -0.04144 0.26117 -0.20428 0.20597 6 1PX 0.12978 -0.09217 0.02894 0.10472 -0.07693 7 1PY 0.00345 -0.14274 -0.10411 0.03582 0.15656 8 1PZ -0.02319 0.05537 -0.10463 0.03745 -0.03460 9 3 C 1S -0.18637 -0.02300 -0.25612 0.06503 0.21661 10 1PX 0.13539 -0.12239 -0.15309 -0.05570 -0.13371 11 1PY 0.01454 0.14322 -0.10507 0.10709 -0.09433 12 1PZ 0.00724 0.08144 -0.06759 0.05511 -0.03926 13 4 C 1S 0.18636 -0.02301 -0.25615 -0.06502 -0.21652 14 1PX 0.13540 0.12241 0.15306 -0.05572 -0.13376 15 1PY -0.01455 0.14321 -0.10505 -0.10711 0.09437 16 1PZ -0.00729 0.08140 -0.06763 -0.05513 0.03930 17 5 H 1S -0.12923 -0.01931 0.17413 -0.13937 0.12616 18 6 C 1S 0.16387 0.27271 0.04577 -0.17448 0.11511 19 1PX -0.10426 -0.06060 0.18221 0.14167 0.13556 20 1PY 0.01197 0.08729 -0.00141 -0.08415 0.16101 21 1PZ -0.06419 -0.01810 0.01648 0.00345 0.06313 22 7 H 1S 0.08240 0.15034 0.04630 -0.08701 0.11884 23 8 H 1S 0.06067 0.14901 0.00030 -0.12339 0.11411 24 9 C 1S -0.16386 0.27271 0.04574 0.17447 -0.11517 25 1PX -0.10431 0.06063 -0.18218 0.14168 0.13561 26 1PY -0.01196 0.08729 -0.00143 0.08415 -0.16107 27 1PZ 0.06415 -0.01805 0.01643 -0.00337 -0.06315 28 10 H 1S -0.06067 0.14901 0.00028 0.12340 -0.11416 29 11 H 1S -0.08239 0.15034 0.04627 0.08701 -0.11890 30 12 C 1S -0.24866 -0.19522 0.21622 0.27107 0.05333 31 1PX -0.07849 -0.08394 0.05349 0.13768 0.06556 32 1PY 0.07957 0.11783 0.10595 0.02934 0.14496 33 1PZ -0.07893 -0.06517 -0.05542 -0.05767 -0.03521 34 13 H 1S -0.15054 -0.11464 0.12174 0.16051 0.07410 35 14 H 1S -0.10540 -0.09438 0.12950 0.19335 0.04754 36 15 C 1S -0.23655 -0.17935 -0.23298 -0.21950 -0.12839 37 1PX -0.10472 -0.10894 0.03834 0.06464 -0.02192 38 1PY -0.07504 -0.10308 0.09751 0.11632 -0.10006 39 1PZ -0.06696 -0.05436 -0.06275 -0.11734 -0.06755 40 16 H 1S -0.14006 -0.10537 -0.13223 -0.13327 -0.04778 41 17 H 1S -0.11070 -0.07970 -0.13592 -0.16343 -0.09453 42 18 C 1S 0.20305 0.26348 -0.02724 0.01873 0.24320 43 1PX -0.06779 -0.05304 -0.08852 -0.06168 0.02765 44 1PY 0.00576 -0.09219 0.01104 0.02486 -0.20408 45 1PZ -0.11129 -0.03245 -0.16170 -0.17940 0.01550 46 19 H 1S 0.07322 0.17444 -0.03169 -0.02869 0.16488 47 20 H 1S 0.10001 0.14114 0.00364 0.03543 0.19298 48 21 H 1S 0.12927 -0.01927 0.17410 0.13941 -0.12619 49 22 C 1S -0.20306 0.26347 -0.02722 -0.01875 -0.24314 50 1PX -0.06782 0.05307 0.08855 -0.06176 0.02750 51 1PY -0.00575 -0.09219 0.01105 -0.02482 0.20407 52 1PZ 0.11124 -0.03238 -0.16171 0.17937 -0.01558 53 23 H 1S -0.10000 0.14115 0.00365 -0.03541 -0.19294 54 24 H 1S -0.07324 0.17443 -0.03171 0.02865 -0.16485 55 25 C 1S 0.23656 -0.17931 -0.23299 0.21952 0.12835 56 1PX -0.10478 0.10899 -0.03830 0.06456 -0.02202 57 1PY 0.07507 -0.10308 0.09750 -0.11630 0.10002 58 1PZ 0.06691 -0.05427 -0.06280 0.11741 0.06742 59 26 H 1S 0.11071 -0.07968 -0.13594 0.16345 0.09442 60 27 C 1S 0.24870 -0.19522 0.21617 -0.27106 -0.05332 61 1PX -0.07855 0.08399 -0.05344 0.13764 0.06550 62 1PY -0.07956 0.11782 0.10594 -0.02935 -0.14502 63 1PZ 0.07890 -0.06510 -0.05546 0.05777 0.03516 64 28 H 1S 0.10542 -0.09439 0.12948 -0.19336 -0.04746 65 29 H 1S 0.14006 -0.10536 -0.13224 0.13327 0.04777 66 30 H 1S 0.15057 -0.11464 0.12171 -0.16049 -0.07413 11 12 13 14 15 O O O O O Eigenvalues -- -0.67083 -0.61703 -0.60025 -0.58670 -0.56494 1 1 C 1S 0.18428 0.02513 0.00815 -0.19312 0.06151 2 1PX -0.03890 -0.17855 0.16620 -0.09307 0.03835 3 1PY -0.02292 -0.05091 0.05809 0.10329 0.01624 4 1PZ -0.19110 0.22329 0.16910 0.11503 -0.18123 5 2 C 1S 0.18435 0.02512 0.00818 0.19315 -0.06161 6 1PX 0.03880 0.17865 -0.16617 -0.09295 0.03868 7 1PY -0.02287 -0.05080 0.05804 -0.10328 -0.01561 8 1PZ -0.19115 0.22330 0.16912 -0.11499 0.18123 9 3 C 1S -0.15658 -0.08435 0.00489 -0.16727 0.01151 10 1PX -0.18242 0.04430 -0.24412 0.12907 -0.00852 11 1PY -0.00579 -0.13801 -0.11042 -0.04706 -0.04568 12 1PZ -0.04257 0.11448 0.07729 -0.01655 0.06792 13 4 C 1S -0.15664 -0.08448 0.00496 0.16723 -0.01159 14 1PX 0.18237 -0.04435 0.24420 0.12894 -0.00835 15 1PY -0.00575 -0.13797 -0.11041 0.04700 0.04532 16 1PZ -0.04261 0.11448 0.07723 0.01651 -0.06860 17 5 H 1S 0.19137 -0.16975 -0.06136 0.19161 -0.15768 18 6 C 1S 0.14342 0.01236 0.00098 -0.04883 0.03367 19 1PX -0.02222 0.07075 -0.02027 -0.09085 -0.01597 20 1PY 0.10589 0.00427 -0.24442 -0.20411 0.20429 21 1PZ 0.01621 0.19349 -0.04925 -0.20908 -0.18911 22 7 H 1S 0.09911 -0.06384 -0.09013 -0.03910 0.19561 23 8 H 1S 0.11448 0.09825 -0.11115 -0.19406 -0.01077 24 9 C 1S 0.14337 0.01231 0.00100 0.04885 -0.03357 25 1PX 0.02229 -0.07072 0.02027 -0.09097 -0.01664 26 1PY 0.10581 0.00414 -0.24437 0.20424 -0.20409 27 1PZ 0.01626 0.19351 -0.04909 0.20917 0.18833 28 10 H 1S 0.11445 0.09823 -0.11100 0.19414 0.01043 29 11 H 1S 0.09904 -0.06393 -0.09021 0.03920 -0.19499 30 12 C 1S -0.19100 0.02282 -0.01078 0.04777 -0.07226 31 1PX -0.14653 -0.06168 -0.21990 0.02087 0.16913 32 1PY -0.02305 0.12300 -0.09431 -0.11222 -0.08033 33 1PZ 0.07724 0.14987 -0.12640 -0.23416 -0.10057 34 13 H 1S -0.12141 0.08439 -0.18147 -0.10573 -0.03095 35 14 H 1S -0.17263 -0.11184 -0.00373 0.17093 0.09824 36 15 C 1S 0.19362 -0.02443 0.00883 -0.03919 0.05403 37 1PX -0.01563 -0.14851 -0.14839 0.01847 0.27436 38 1PY -0.02166 0.11027 0.11073 -0.06486 -0.18351 39 1PZ 0.15467 0.14110 -0.16303 -0.19838 0.02289 40 16 H 1S 0.12234 -0.09776 -0.15004 -0.02856 0.24965 41 17 H 1S 0.16818 0.13538 -0.01348 -0.14117 -0.09351 42 18 C 1S -0.14818 -0.02846 0.00419 0.05422 -0.08854 43 1PX 0.02256 -0.27771 0.02162 0.11107 0.16381 44 1PY 0.10971 0.03251 0.24911 -0.05403 -0.05743 45 1PZ 0.00673 0.11446 -0.01991 0.11006 -0.10353 46 19 H 1S -0.12773 0.14282 -0.12601 0.03529 -0.10922 47 20 H 1S -0.10244 -0.17870 -0.08397 0.05258 0.08878 48 21 H 1S 0.19132 -0.16969 -0.06140 -0.19165 0.15752 49 22 C 1S -0.14826 -0.02850 0.00420 -0.05422 0.08851 50 1PX -0.02268 0.27772 -0.02158 0.11101 0.16378 51 1PY 0.10978 0.03265 0.24909 0.05398 0.05736 52 1PZ 0.00664 0.11454 -0.01993 -0.11005 0.10425 53 23 H 1S -0.10248 -0.17872 -0.08408 -0.05253 -0.08898 54 24 H 1S -0.12782 0.14286 -0.12590 -0.03529 0.10957 55 25 C 1S 0.19362 -0.02440 0.00883 0.03918 -0.05397 56 1PX 0.01552 0.14841 0.14851 0.01829 0.27453 57 1PY -0.02161 0.11042 0.11072 0.06483 0.18304 58 1PZ 0.15465 0.14120 -0.16290 0.19839 -0.02264 59 26 H 1S 0.16818 0.13541 -0.01346 0.14115 0.09356 60 27 C 1S -0.19103 0.02284 -0.01078 -0.04780 0.07218 61 1PX 0.14652 0.06165 0.21999 0.02069 0.16894 62 1PY -0.02312 0.12292 -0.09426 0.11226 0.08053 63 1PZ 0.07732 0.14999 -0.12619 0.23424 0.10009 64 28 H 1S -0.17263 -0.11189 -0.00378 -0.17097 -0.09793 65 29 H 1S 0.12232 -0.09781 -0.15003 0.02859 -0.24950 66 30 H 1S -0.12146 0.08439 -0.18142 0.10578 0.03077 16 17 18 19 20 O O O O O Eigenvalues -- -0.55992 -0.52339 -0.51321 -0.50701 -0.50209 1 1 C 1S 0.02416 0.05642 0.00969 -0.02918 -0.08790 2 1PX 0.12184 0.02014 -0.00693 0.03248 0.06990 3 1PY -0.17927 0.00230 0.10045 -0.08587 0.23550 4 1PZ -0.06810 0.02531 0.16687 -0.01212 -0.21253 5 2 C 1S 0.02402 -0.05636 0.00966 0.02910 -0.08796 6 1PX -0.12177 0.02024 0.00701 0.03241 -0.07001 7 1PY -0.17937 -0.00252 0.10045 0.08608 0.23540 8 1PZ -0.06751 -0.02512 0.16694 0.01174 -0.21269 9 3 C 1S 0.04934 0.12626 -0.08293 0.15504 0.02752 10 1PX 0.05976 -0.08397 0.14380 -0.09395 -0.00545 11 1PY 0.14010 0.08344 -0.23327 -0.01151 -0.10561 12 1PZ 0.19875 0.07871 0.00182 -0.04365 -0.10057 13 4 C 1S 0.04938 -0.12625 -0.08298 -0.15502 0.02763 14 1PX -0.05969 -0.08402 -0.14384 -0.09394 0.00547 15 1PY 0.14027 -0.08338 -0.23327 0.01150 -0.10570 16 1PZ 0.19858 -0.07851 0.00183 0.04357 -0.10066 17 5 H 1S 0.09694 -0.01772 -0.11802 -0.00306 0.10801 18 6 C 1S -0.04128 0.00967 0.02817 0.05073 0.00499 19 1PX -0.22067 0.28034 0.13081 0.05488 0.14983 20 1PY -0.07947 0.10569 0.21897 0.05014 -0.18158 21 1PZ 0.25363 -0.19790 0.21535 0.16716 0.13480 22 7 H 1S -0.22373 0.21587 0.04365 -0.02009 -0.12013 23 8 H 1S 0.13245 -0.11833 0.19990 0.12979 -0.01658 24 9 C 1S -0.04135 -0.00967 0.02816 -0.05074 0.00504 25 1PX 0.22044 0.28044 -0.13089 0.05480 -0.14975 26 1PY -0.08004 -0.10564 0.21885 -0.05035 -0.18165 27 1PZ 0.25423 0.19798 0.21524 -0.16705 0.13509 28 10 H 1S 0.13253 0.11843 0.19977 -0.12985 -0.01631 29 11 H 1S -0.22420 -0.21585 0.04369 0.01993 -0.12036 30 12 C 1S 0.03039 -0.01949 -0.04540 -0.00249 0.03209 31 1PX -0.03252 -0.03072 -0.00745 -0.24085 -0.17167 32 1PY -0.08700 0.07384 0.04019 -0.19183 0.22062 33 1PZ 0.21455 -0.23306 0.02859 -0.09113 0.08899 34 13 H 1S 0.07420 -0.11340 0.00040 -0.21896 0.04945 35 14 H 1S -0.10548 0.10542 -0.04746 -0.01199 -0.13268 36 15 C 1S -0.02231 0.05340 0.01881 0.07002 -0.03769 37 1PX 0.07649 -0.22268 0.04619 0.01728 -0.17066 38 1PY 0.17054 -0.07131 -0.12767 0.10142 -0.00998 39 1PZ -0.02417 0.02163 -0.18382 -0.29216 0.03264 40 16 H 1S -0.04251 -0.06303 0.04490 -0.06869 -0.10410 41 17 H 1S -0.02626 0.11402 -0.13327 -0.12427 0.06877 42 18 C 1S 0.01303 -0.01153 0.04625 -0.01578 0.02877 43 1PX 0.02805 -0.09335 0.23533 0.20240 0.19316 44 1PY 0.01034 0.19044 0.15327 0.19901 -0.19549 45 1PZ -0.23028 0.16578 -0.06389 -0.09700 0.09460 46 19 H 1S -0.09852 0.01068 -0.20227 -0.19754 0.04821 47 20 H 1S 0.09915 -0.19189 0.08294 0.02922 0.15031 48 21 H 1S 0.09739 0.01760 -0.11794 0.00329 0.10790 49 22 C 1S 0.01329 0.01149 0.04628 0.01580 0.02872 50 1PX -0.02753 -0.09321 -0.23524 0.20219 -0.19354 51 1PY 0.01054 -0.19044 0.15315 -0.19916 -0.19549 52 1PZ -0.22999 -0.16594 -0.06388 0.09715 0.09439 53 23 H 1S 0.09882 0.19191 0.08279 -0.02892 0.15056 54 24 H 1S -0.09827 -0.01085 -0.20216 0.19754 0.04789 55 25 C 1S -0.02245 -0.05338 0.01878 -0.07006 -0.03766 56 1PX -0.07565 -0.22296 -0.04601 0.01737 0.17040 57 1PY 0.17104 0.07125 -0.12777 -0.10127 -0.00986 58 1PZ -0.02437 -0.02188 -0.18387 0.29231 0.03237 59 26 H 1S -0.02602 -0.11419 -0.13329 0.12448 0.06849 60 27 C 1S 0.03059 0.01947 -0.04536 0.00253 0.03210 61 1PX 0.03291 -0.03099 0.00740 -0.24067 0.17188 62 1PY -0.08679 -0.07406 0.04024 0.19207 0.22033 63 1PZ 0.21478 0.23296 0.02848 0.09117 0.08910 64 28 H 1S -0.10573 -0.10530 -0.04737 0.01178 -0.13274 65 29 H 1S -0.04325 0.06321 0.04490 0.06848 -0.10409 66 30 H 1S 0.07423 0.11334 0.00040 0.21903 0.04924 21 22 23 24 25 O O O O O Eigenvalues -- -0.46832 -0.46821 -0.46134 -0.45147 -0.44118 1 1 C 1S 0.04635 -0.02921 -0.01589 0.04253 -0.04119 2 1PX 0.01501 0.26675 -0.07040 -0.00385 -0.18555 3 1PY -0.02691 -0.05800 -0.05821 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0.23209 0.23875 0.23996 0.24053 1 1 C 1S -0.12351 -0.17780 0.04647 0.15614 -0.14981 2 1PX 0.03613 0.06285 0.05544 0.11296 -0.10734 3 1PY 0.00683 -0.04603 -0.03532 -0.04095 0.02138 4 1PZ 0.05186 0.09308 -0.03164 -0.10937 0.27808 5 2 C 1S 0.12396 0.17759 0.04624 0.15636 0.14956 6 1PX 0.03584 0.06294 -0.05536 -0.11311 -0.10729 7 1PY -0.00679 0.04604 -0.03531 -0.04099 -0.02135 8 1PZ -0.05221 -0.09285 -0.03132 -0.10968 -0.27787 9 3 C 1S 0.09788 -0.21827 -0.03953 0.01591 0.05433 10 1PX 0.14728 -0.26269 0.06943 -0.01751 0.05682 11 1PY 0.07136 0.03892 -0.05797 0.03637 -0.01119 12 1PZ 0.05441 -0.00325 -0.02865 0.02217 0.04335 13 4 C 1S -0.09792 0.21823 -0.03957 0.01595 -0.05440 14 1PX 0.14723 -0.26273 -0.06935 0.01745 0.05671 15 1PY -0.07127 -0.03897 -0.05794 0.03640 0.01104 16 1PZ -0.05441 0.00332 -0.02860 0.02215 -0.04346 17 5 H 1S -0.11829 -0.18331 -0.07806 -0.23359 -0.35778 18 6 C 1S 0.03452 -0.17910 0.34652 -0.18688 0.04254 19 1PX -0.09731 0.02897 -0.01206 -0.00683 0.03827 20 1PY 0.06764 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-0.05903 40 16 H 1S -0.26741 -0.07062 -0.11428 -0.10490 0.04293 41 17 H 1S 0.17109 0.03497 -0.12641 0.03186 0.06364 42 18 C 1S -0.04524 0.01701 -0.17399 -0.26832 0.02691 43 1PX -0.24410 -0.08529 -0.05111 -0.11307 0.08684 44 1PY 0.05766 -0.03254 0.07931 0.12749 -0.04126 45 1PZ 0.13715 0.01829 0.03455 0.12678 -0.07545 46 19 H 1S -0.17123 -0.10126 0.08968 0.09175 0.05059 47 20 H 1S 0.26265 0.02363 0.19611 0.35443 -0.13009 48 21 H 1S 0.11762 0.18367 -0.07849 -0.23312 0.35815 49 22 C 1S 0.04535 -0.01726 -0.17389 -0.26841 -0.02667 50 1PX -0.24408 -0.08535 0.05100 0.11309 0.08670 51 1PY -0.05807 0.03264 0.07928 0.12770 0.04123 52 1PZ -0.13707 -0.01849 0.03444 0.12689 0.07526 53 23 H 1S -0.26278 -0.02350 0.19592 0.35468 0.12973 54 24 H 1S 0.17108 0.10155 0.08965 0.09169 -0.05065 55 25 C 1S -0.06097 -0.03667 0.13802 0.05301 0.04076 56 1PX 0.24147 0.04797 0.01302 -0.05542 0.01810 57 1PY 0.15319 0.05352 -0.03417 -0.08746 -0.04106 58 1PZ 0.06398 0.03589 0.05702 -0.04464 0.05914 59 26 H 1S -0.17129 -0.03501 -0.12639 0.03194 -0.06373 60 27 C 1S -0.02744 -0.07246 -0.08754 0.06932 0.25254 61 1PX -0.03482 0.04778 -0.00839 -0.01112 -0.14679 62 1PY -0.04104 -0.09214 -0.05533 0.06580 0.02541 63 1PZ 0.03206 -0.11791 -0.01676 0.02975 -0.06859 64 28 H 1S 0.02220 -0.03034 0.03962 -0.02287 -0.26451 65 29 H 1S 0.26762 0.07060 -0.11429 -0.10490 -0.04280 66 30 H 1S -0.00933 0.18049 0.09065 -0.08962 -0.19517 61 62 63 64 65 V V V V V Eigenvalues -- 0.24248 0.24292 0.24559 0.24576 0.25218 1 1 C 1S -0.01799 0.08623 0.06416 0.13432 0.06539 2 1PX 0.00053 0.05821 0.04507 0.02279 -0.09754 3 1PY -0.02472 -0.01313 -0.02099 -0.01613 0.07999 4 1PZ 0.01657 -0.13131 -0.05390 -0.08767 0.11471 5 2 C 1S -0.01801 -0.08633 0.06790 -0.13254 -0.06537 6 1PX -0.00048 0.05831 -0.04576 0.02158 -0.09758 7 1PY -0.02473 0.01312 -0.02151 0.01556 -0.07999 8 1PZ 0.01673 0.13138 -0.05636 0.08614 -0.11470 9 3 C 1S -0.01001 -0.08154 -0.00809 0.02262 0.20985 10 1PX 0.01704 -0.09257 0.01811 0.06346 0.32350 11 1PY -0.03936 -0.03331 0.00184 -0.07450 -0.12891 12 1PZ -0.02200 -0.04063 0.00154 -0.04412 -0.03904 13 4 C 1S -0.01005 0.08154 -0.00758 -0.02283 -0.20987 14 1PX -0.01703 -0.09256 -0.01969 0.06298 0.32348 15 1PY -0.03945 0.03326 -0.00018 0.07453 0.12891 16 1PZ -0.02201 0.04064 0.00032 0.04413 0.03893 17 5 H 1S 0.02704 0.18705 -0.10265 0.16951 -0.07233 18 6 C 1S 0.09586 -0.03765 0.08499 -0.12514 -0.28300 19 1PX -0.06899 0.06922 0.04838 0.05946 -0.02160 20 1PY 0.08735 -0.05996 0.03404 -0.04691 -0.08478 21 1PZ 0.01555 -0.03050 -0.04068 -0.05365 0.02795 22 7 H 1S -0.06664 0.01153 -0.10538 0.05049 0.22380 23 8 H 1S -0.11108 0.07956 -0.03591 0.13625 0.18165 24 9 C 1S 0.09578 0.03780 0.08156 0.12732 0.28302 25 1PX 0.06884 0.06922 -0.04998 0.05815 -0.02154 26 1PY 0.08724 0.06009 0.03272 0.04779 0.08474 27 1PZ 0.01555 0.03051 -0.04216 0.05258 -0.02787 28 10 H 1S -0.11094 -0.07969 -0.03215 -0.13714 -0.18168 29 11 H 1S -0.06663 -0.01171 -0.10397 -0.05326 -0.22374 30 12 C 1S 0.34782 -0.26999 -0.13912 -0.08375 0.08682 31 1PX 0.20455 -0.13868 -0.10158 -0.10675 0.00230 32 1PY -0.02748 0.02265 -0.05309 -0.00823 0.07244 33 1PZ -0.03265 0.00928 0.12011 0.11791 -0.03391 34 13 H 1S -0.28082 0.21962 0.07763 0.03015 -0.05891 35 14 H 1S -0.33433 0.24239 0.19861 0.16717 -0.06984 36 15 C 1S -0.18145 0.25746 -0.31508 -0.27136 0.11551 37 1PX -0.09864 0.06717 0.05056 0.06064 -0.01952 38 1PY -0.02263 -0.01071 0.04223 -0.00044 -0.04141 39 1PZ -0.05668 0.10649 -0.22663 -0.21647 0.06153 40 16 H 1S 0.18028 -0.23434 0.22163 0.16667 -0.08481 41 17 H 1S 0.11446 -0.20806 0.35853 0.33594 -0.11635 42 18 C 1S -0.04999 -0.07283 0.00080 -0.12492 -0.11488 43 1PX 0.03055 -0.05913 -0.01525 -0.00692 0.06214 44 1PY 0.05025 0.02649 0.01517 0.10026 0.04416 45 1PZ 0.00580 0.01376 0.11651 0.10305 -0.08528 46 19 H 1S 0.05245 0.03270 -0.05118 0.08592 0.18409 47 20 H 1S 0.04104 0.10080 0.05721 0.16628 0.02384 48 21 H 1S 0.02689 -0.18689 -0.09779 -0.17223 0.07229 49 22 C 1S -0.05013 0.07290 -0.00283 0.12491 0.11489 50 1PX -0.03060 -0.05922 0.01539 -0.00639 0.06220 51 1PY 0.05029 -0.02650 0.01805 -0.09981 -0.04409 52 1PZ 0.00575 -0.01376 0.11927 -0.09976 0.08536 53 23 H 1S 0.04111 -0.10090 0.06191 -0.16462 -0.02381 54 24 H 1S 0.05259 -0.03268 -0.04862 -0.08731 -0.18413 55 25 C 1S -0.18138 -0.25790 -0.32215 0.26254 -0.11552 56 1PX 0.09857 0.06735 -0.05202 0.05909 -0.01951 57 1PY -0.02260 0.01078 0.04215 0.00158 0.04140 58 1PZ -0.05669 -0.10664 -0.23240 0.21019 -0.06157 59 26 H 1S 0.11450 0.20840 0.36735 -0.32590 0.11640 60 27 C 1S 0.34725 0.27021 -0.14143 0.08015 -0.08682 61 1PX -0.20418 -0.13878 0.10439 -0.10398 0.00226 62 1PY -0.02749 -0.02273 -0.05328 0.00680 -0.07245 63 1PZ -0.03263 -0.00932 0.12336 -0.11470 0.03390 64 28 H 1S -0.33373 -0.24257 0.20316 -0.16193 0.06983 65 29 H 1S 0.18019 0.23475 0.22593 -0.16049 0.08480 66 30 H 1S -0.28038 -0.21980 0.07845 -0.02819 0.05891 66 V Eigenvalues -- 0.25561 1 1 C 1S 0.07445 2 1PX -0.04342 3 1PY 0.11504 4 1PZ -0.09074 5 2 C 1S -0.07448 6 1PX -0.04336 7 1PY -0.11503 8 1PZ 0.09082 9 3 C 1S 0.09824 10 1PX 0.14345 11 1PY -0.08130 12 1PZ -0.05815 13 4 C 1S -0.09825 14 1PX 0.14347 15 1PY 0.08131 16 1PZ 0.05810 17 5 H 1S 0.08706 18 6 C 1S -0.12843 19 1PX 0.01705 20 1PY -0.03915 21 1PZ 0.00191 22 7 H 1S 0.08665 23 8 H 1S 0.08929 24 9 C 1S 0.12842 25 1PX 0.01707 26 1PY 0.03912 27 1PZ -0.00186 28 10 H 1S -0.08929 29 11 H 1S -0.08661 30 12 C 1S -0.04734 31 1PX -0.05311 32 1PY 0.02339 33 1PZ -0.01864 34 13 H 1S 0.04791 35 14 H 1S 0.04346 36 15 C 1S -0.03164 37 1PX 0.06336 38 1PY 0.05941 39 1PZ 0.01058 40 16 H 1S 0.01005 41 17 H 1S 0.03609 42 18 C 1S 0.33589 43 1PX -0.07335 44 1PY -0.19437 45 1PZ 0.06225 46 19 H 1S -0.40557 47 20 H 1S -0.21194 48 21 H 1S -0.08698 49 22 C 1S -0.33591 50 1PX -0.07349 51 1PY 0.19427 52 1PZ -0.06247 53 23 H 1S 0.21188 54 24 H 1S 0.40564 55 25 C 1S 0.03180 56 1PX 0.06345 57 1PY -0.05939 58 1PZ -0.01043 59 26 H 1S -0.03630 60 27 C 1S 0.04735 61 1PX -0.05315 62 1PY -0.02338 63 1PZ 0.01856 64 28 H 1S -0.04350 65 29 H 1S -0.01010 66 30 H 1S -0.04791 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10281 2 1PX 0.01302 0.97391 3 1PY -0.01889 0.01890 0.98536 4 1PZ -0.04790 -0.03302 0.00898 1.05292 5 2 C 1S 0.17413 -0.41765 -0.10019 -0.00089 1.10280 6 1PX 0.41764 -0.72624 -0.14772 -0.00328 -0.01303 7 1PY -0.10018 0.14769 0.05524 -0.02697 -0.01890 8 1PZ -0.00102 0.00353 -0.02692 0.05814 -0.04790 9 3 C 1S -0.02355 0.00292 -0.01549 -0.00836 0.19647 10 1PX 0.00281 -0.01737 0.00160 -0.00101 -0.10197 11 1PY -0.00955 0.00947 -0.02988 0.00266 -0.36972 12 1PZ 0.01329 0.01350 0.00824 -0.01577 -0.15166 13 4 C 1S 0.19648 0.04970 0.43246 0.15978 -0.02355 14 1PX 0.10194 0.05847 0.17155 0.06415 -0.00281 15 1PY -0.36972 -0.04256 -0.60125 -0.27336 -0.00955 16 1PZ -0.15167 -0.00108 -0.30076 0.01460 0.01328 17 5 H 1S -0.01076 0.02009 0.01905 -0.00260 0.53771 18 6 C 1S -0.00537 -0.01236 -0.01890 -0.00400 0.03181 19 1PX 0.00309 0.01890 0.02838 0.01219 -0.04320 20 1PY 0.01499 0.00401 0.03585 0.01084 -0.02610 21 1PZ 0.01366 0.00526 0.02834 0.00484 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-0.00366 0.00266 0.00030 42 18 C 1S 0.21707 0.20098 -0.25958 0.28285 -0.00627 43 1PX -0.24617 -0.09681 0.26479 -0.25386 0.01893 44 1PY 0.28697 0.24449 -0.21094 0.31332 0.00430 45 1PZ -0.26921 -0.22805 0.30535 -0.23163 -0.00490 46 19 H 1S 0.00557 -0.01189 -0.00503 -0.00720 -0.02373 47 20 H 1S -0.01127 0.00431 0.00195 -0.00453 0.01846 48 21 H 1S 0.53772 0.30365 -0.04788 -0.76434 -0.01077 49 22 C 1S -0.00628 0.01877 0.01092 -0.00507 0.21707 50 1PX -0.01893 0.03648 0.00957 0.00204 0.24608 51 1PY 0.00429 0.01790 0.00825 -0.00188 0.28697 52 1PZ -0.00490 -0.01161 -0.00382 0.00235 -0.26930 53 23 H 1S 0.01843 -0.03559 -0.01202 -0.00041 -0.01127 54 24 H 1S -0.02373 0.04207 0.00794 -0.00007 0.00558 55 25 C 1S 0.01194 -0.02417 -0.00683 -0.00006 -0.00373 56 1PX 0.01358 -0.02515 -0.00312 0.00069 -0.00957 57 1PY -0.01171 0.01975 0.00100 -0.00289 -0.00578 58 1PZ -0.01860 0.03470 0.00756 -0.00002 0.00527 59 26 H 1S 0.00029 -0.00038 -0.00021 0.00043 0.00168 60 27 C 1S 0.00207 -0.00908 -0.00528 0.00021 -0.02637 61 1PX -0.00302 -0.00353 -0.00774 -0.00087 -0.02042 62 1PY -0.00206 0.00098 -0.00414 -0.00049 0.00305 63 1PZ -0.00052 0.00275 0.00362 0.00090 0.00099 64 28 H 1S 0.00163 -0.00209 -0.00004 0.00031 0.00177 65 29 H 1S -0.00422 0.00981 0.00217 -0.00040 0.03435 66 30 H 1S 0.00427 -0.00104 0.00613 0.00221 0.01020 6 7 8 9 10 6 1PX 0.97393 7 1PY -0.01890 0.98537 8 1PZ 0.03305 0.00899 1.05290 9 3 C 1S -0.04967 0.43244 0.15979 1.10750 10 1PX 0.05844 -0.17160 -0.06416 -0.02222 0.95973 11 1PY 0.04249 -0.60127 -0.27338 0.01722 0.00956 12 1PZ 0.00105 -0.30072 0.01462 -0.01328 0.02441 13 4 C 1S -0.00292 -0.01549 -0.00835 0.32000 0.50539 14 1PX -0.01738 -0.00160 0.00101 -0.50541 -0.56358 15 1PY -0.00947 -0.02988 0.00268 0.11440 0.08536 16 1PZ -0.01349 0.00822 -0.01577 0.01544 0.07010 17 5 H 1S -0.30390 -0.04787 -0.76425 -0.00132 0.00724 18 6 C 1S 0.02223 0.03203 0.01300 -0.00681 -0.02416 19 1PX -0.02684 -0.04545 -0.01932 0.02347 0.04346 20 1PY -0.01817 -0.02492 -0.00968 -0.00127 0.02031 21 1PZ 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4.244323 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866057 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 4.240003 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.868396 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.879790 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878271 Mulliken charges: 1 1 C -0.114991 2 C -0.115002 3 C -0.052916 4 C -0.052926 5 H 0.125885 6 C -0.256437 7 H 0.140664 8 H 0.139836 9 C -0.256444 10 H 0.139843 11 H 0.140668 12 C -0.240003 13 H 0.121730 14 H 0.131599 15 C -0.244324 16 H 0.120208 17 H 0.133955 18 C -0.266318 19 H 0.134626 20 H 0.126496 21 H 0.125885 22 C -0.266319 23 H 0.126491 24 H 0.134635 25 C -0.244323 26 H 0.133943 27 C -0.240003 28 H 0.131604 29 H 0.120210 30 H 0.121729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010893 2 C 0.010883 3 C -0.052916 4 C -0.052926 6 C 0.024063 9 C 0.024068 12 C 0.013325 15 C 0.009838 18 C -0.005196 22 C -0.005193 25 C 0.009830 27 C 0.013330 APT charges: 1 1 C -0.080787 2 C -0.080811 3 C 0.026585 4 C 0.026538 5 H 0.093878 6 C -0.299810 7 H 0.135609 8 H 0.124485 9 C -0.299832 10 H 0.124493 11 H 0.135604 12 C -0.214476 13 H 0.112357 14 H 0.122715 15 C -0.217442 16 H 0.110184 17 H 0.116570 18 C -0.266694 19 H 0.122371 20 H 0.114475 21 H 0.093881 22 C -0.266692 23 H 0.114468 24 H 0.122379 25 C -0.217449 26 H 0.116570 27 C -0.214469 28 H 0.122720 29 H 0.110189 30 H 0.112363 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013093 2 C 0.013067 3 C 0.026585 4 C 0.026538 6 C -0.039715 9 C -0.039736 12 C 0.020596 15 C 0.009313 18 C -0.029849 22 C -0.029845 25 C 0.009310 27 C 0.020615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.1251 Z= 0.5660 Tot= 0.5796 N-N= 4.203031313821D+02 E-N=-7.566905899437D+02 KE=-4.371304766157D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117052 -1.182819 2 O -1.053350 -1.123382 3 O -1.004074 -1.062735 4 O -0.967169 -1.037423 5 O -0.929956 -0.999445 6 O -0.857175 -0.921031 7 O -0.818584 -0.875706 8 O -0.805943 -0.859800 9 O -0.741850 -0.805887 10 O -0.694419 -0.755246 11 O -0.670830 -0.741993 12 O -0.617033 -0.662615 13 O -0.600251 -0.628438 14 O -0.586697 -0.638728 15 O -0.564940 -0.617595 16 O -0.559917 -0.593188 17 O -0.523390 -0.568008 18 O -0.513210 -0.556695 19 O -0.507008 -0.554299 20 O -0.502092 -0.535536 21 O -0.468317 -0.509982 22 O -0.468214 -0.517842 23 O -0.461338 -0.511491 24 O -0.451475 -0.480290 25 O -0.441175 -0.477607 26 O -0.431546 -0.501144 27 O -0.431339 -0.476049 28 O -0.418390 -0.474492 29 O -0.401641 -0.465816 30 O -0.401128 -0.456554 31 O -0.389081 -0.440849 32 O -0.371674 -0.419003 33 O -0.320220 -0.404837 34 V 0.059404 -0.305489 35 V 0.134840 -0.247124 36 V 0.136139 -0.244748 37 V 0.150135 -0.220672 38 V 0.157119 -0.223387 39 V 0.160923 -0.210416 40 V 0.162382 -0.228677 41 V 0.164435 -0.232374 42 V 0.168899 -0.222471 43 V 0.178974 -0.220529 44 V 0.179522 -0.231608 45 V 0.183717 -0.245400 46 V 0.197595 -0.237547 47 V 0.199550 -0.249062 48 V 0.205383 -0.271973 49 V 0.211853 -0.256675 50 V 0.212767 -0.263462 51 V 0.216122 -0.259247 52 V 0.224265 -0.262625 53 V 0.225653 -0.251105 54 V 0.226591 -0.250210 55 V 0.231324 -0.271877 56 V 0.231572 -0.248477 57 V 0.232094 -0.253627 58 V 0.238747 -0.280658 59 V 0.239960 -0.273246 60 V 0.240531 -0.265691 61 V 0.242475 -0.269863 62 V 0.242921 -0.272469 63 V 0.245590 -0.265766 64 V 0.245759 -0.263473 65 V 0.252183 -0.230241 66 V 0.255608 -0.256009 Total kinetic energy from orbitals=-4.371304766157D+01 Exact polarizability: 113.474 0.000 76.454 -0.005 2.675 64.700 Approx polarizability: 73.347 0.000 53.678 -0.005 2.549 47.422 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 --- -2.4452 -1.9293 -1.5106 -0.0154 0.1495 0.2760 Low frequencies --- 43.1999 76.2280 93.9195 Diagonal vibrational polarizability: 6.1763017 4.5525776 8.4265986 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 -- 43.1998 76.2280 93.9195 Red. masses -- 2.5591 2.0668 2.6310 Frc consts -- 0.0028 0.0071 0.0137 IR Inten -- 0.0489 0.0056 0.0101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.01 0.00 0.05 0.00 0.02 -0.04 2 6 0.00 0.00 0.06 0.01 0.00 -0.05 0.00 -0.02 0.04 3 6 0.00 0.00 0.07 -0.03 0.00 -0.05 -0.02 0.00 -0.03 4 6 0.00 0.00 0.07 -0.03 0.00 0.05 -0.02 0.00 0.03 5 1 0.00 0.01 0.06 0.07 -0.01 -0.07 -0.07 -0.10 0.07 6 6 0.01 0.00 0.04 -0.05 -0.01 0.12 -0.05 -0.02 0.13 7 1 -0.07 0.07 0.08 -0.12 0.12 0.22 -0.05 0.06 0.21 8 1 0.07 -0.09 0.12 -0.05 -0.16 0.22 -0.10 -0.12 0.18 9 6 -0.01 0.00 0.04 -0.05 0.01 -0.12 -0.05 0.02 -0.13 10 1 -0.07 -0.09 0.12 -0.05 0.16 -0.21 -0.10 0.12 -0.18 11 1 0.07 0.07 0.08 -0.12 -0.12 -0.22 -0.05 -0.06 -0.21 12 6 0.07 0.01 -0.13 0.01 0.00 -0.06 -0.03 -0.01 0.07 13 1 0.17 0.00 -0.23 0.10 -0.01 -0.14 -0.06 -0.05 0.13 14 1 -0.05 0.03 -0.22 -0.11 0.04 -0.14 0.01 0.10 0.06 15 6 0.17 -0.01 -0.08 0.10 -0.02 -0.03 0.02 -0.09 -0.07 16 1 0.23 -0.01 -0.22 0.17 -0.03 -0.17 0.04 -0.08 -0.10 17 1 0.31 -0.02 0.03 0.24 -0.06 0.08 -0.02 -0.20 -0.06 18 6 0.01 0.00 0.05 -0.05 -0.01 0.08 0.08 -0.03 -0.16 19 1 0.00 0.09 0.16 -0.09 0.12 0.18 0.15 -0.16 -0.24 20 1 -0.10 -0.10 0.03 -0.16 -0.14 0.10 0.14 0.11 -0.26 21 1 0.00 0.01 0.06 0.07 0.01 0.07 -0.07 0.10 -0.07 22 6 -0.01 0.00 0.05 -0.05 0.01 -0.08 0.08 0.03 0.16 23 1 0.10 -0.10 0.03 -0.16 0.14 -0.10 0.14 -0.11 0.26 24 1 0.00 0.09 0.16 -0.09 -0.12 -0.18 0.15 0.16 0.24 25 6 -0.17 -0.01 -0.08 0.10 0.02 0.03 0.02 0.09 0.07 26 1 -0.31 -0.02 0.03 0.24 0.06 -0.08 -0.02 0.20 0.06 27 6 -0.07 0.01 -0.13 0.01 0.00 0.06 -0.03 0.01 -0.07 28 1 0.05 0.03 -0.22 -0.11 -0.04 0.14 0.01 -0.10 -0.06 29 1 -0.23 -0.01 -0.22 0.16 0.03 0.17 0.04 0.08 0.10 30 1 -0.17 0.00 -0.23 0.10 0.01 0.14 -0.06 0.05 -0.13 4 5 6 A A A Frequencies -- 194.0208 215.2177 238.8767 Red. masses -- 2.7244 2.1815 1.6368 Frc consts -- 0.0604 0.0595 0.0550 IR Inten -- 0.3949 4.4413 0.6865 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.01 0.00 0.02 0.06 -0.02 -0.01 0.00 2 6 -0.01 -0.09 -0.01 0.00 0.02 0.06 -0.02 0.01 0.00 3 6 0.00 -0.08 -0.05 0.00 0.00 0.10 -0.01 0.01 0.01 4 6 0.00 -0.08 -0.05 0.00 0.00 0.10 -0.01 -0.01 -0.01 5 1 0.03 -0.11 -0.03 0.04 0.09 0.03 -0.02 0.02 0.00 6 6 -0.11 0.01 0.03 0.09 0.00 -0.10 0.00 0.00 -0.06 7 1 -0.14 0.07 0.07 0.11 -0.20 -0.28 0.04 -0.10 -0.15 8 1 -0.23 -0.04 0.02 0.20 0.21 -0.21 -0.01 0.13 -0.15 9 6 0.11 0.01 0.03 -0.09 0.00 -0.09 0.00 0.00 0.06 10 1 0.23 -0.04 0.02 -0.20 0.21 -0.21 -0.01 -0.13 0.15 11 1 0.14 0.07 0.07 -0.11 -0.20 -0.28 0.04 0.10 0.15 12 6 -0.03 0.13 0.08 0.07 0.00 0.04 -0.01 0.05 0.10 13 1 -0.16 0.17 0.18 -0.02 0.02 0.11 -0.18 0.07 0.25 14 1 0.09 0.26 0.13 0.17 0.00 0.10 0.17 0.15 0.19 15 6 0.10 0.02 -0.04 0.05 -0.01 -0.01 0.08 -0.05 -0.05 16 1 0.18 0.07 -0.13 0.04 -0.01 0.02 0.15 -0.07 -0.24 17 1 0.12 -0.11 0.02 0.01 -0.03 -0.03 0.19 -0.18 0.07 18 6 0.11 -0.02 -0.03 0.10 -0.01 -0.05 -0.04 0.00 0.01 19 1 0.18 -0.07 -0.02 0.18 -0.13 -0.11 -0.07 0.08 0.08 20 1 0.15 0.04 -0.05 0.15 0.12 -0.14 -0.13 -0.09 0.01 21 1 -0.03 -0.11 -0.03 -0.04 0.09 0.03 -0.02 -0.02 0.00 22 6 -0.11 -0.02 -0.03 -0.10 -0.01 -0.05 -0.04 0.00 -0.01 23 1 -0.15 0.04 -0.05 -0.15 0.12 -0.14 -0.13 0.09 -0.01 24 1 -0.18 -0.07 -0.02 -0.18 -0.13 -0.11 -0.07 -0.08 -0.08 25 6 -0.10 0.02 -0.04 -0.05 -0.01 -0.01 0.08 0.05 0.05 26 1 -0.12 -0.11 0.02 -0.01 -0.03 -0.03 0.20 0.18 -0.07 27 6 0.03 0.13 0.08 -0.07 0.00 0.04 -0.01 -0.05 -0.10 28 1 -0.09 0.26 0.13 -0.17 0.00 0.10 0.17 -0.15 -0.19 29 1 -0.18 0.07 -0.13 -0.04 -0.01 0.02 0.15 0.07 0.24 30 1 0.16 0.17 0.18 0.02 0.02 0.11 -0.18 -0.07 -0.25 7 8 9 A A A Frequencies -- 248.8054 377.4670 391.8002 Red. masses -- 1.6892 2.8193 4.0723 Frc consts -- 0.0616 0.2367 0.3683 IR Inten -- 0.5872 4.7225 2.7641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.02 0.00 -0.11 -0.01 -0.03 0.04 2 6 0.00 -0.03 0.02 -0.02 0.00 0.11 0.01 -0.03 0.04 3 6 0.00 -0.03 0.03 0.12 -0.04 0.14 0.02 -0.08 0.21 4 6 0.00 -0.03 0.03 0.12 0.04 -0.14 -0.02 -0.08 0.21 5 1 0.03 0.00 0.01 -0.12 0.13 0.14 -0.03 0.11 0.05 6 6 -0.02 0.00 0.05 0.04 0.05 0.07 -0.08 0.11 -0.02 7 1 -0.09 0.09 0.11 0.08 0.24 0.28 -0.18 -0.03 -0.22 8 1 -0.01 -0.10 0.12 -0.12 -0.17 0.17 0.02 0.29 -0.12 9 6 0.02 0.00 0.05 0.05 -0.05 -0.07 0.08 0.12 -0.02 10 1 0.01 -0.10 0.12 -0.12 0.17 -0.17 -0.02 0.29 -0.12 11 1 0.09 0.09 0.11 0.08 -0.24 -0.28 0.18 -0.03 -0.21 12 6 0.01 -0.01 -0.08 0.04 0.05 0.03 -0.13 0.07 -0.05 13 1 0.13 -0.02 -0.20 0.02 -0.02 0.09 -0.13 0.00 -0.01 14 1 -0.14 -0.08 -0.16 0.07 0.09 0.04 -0.13 0.12 -0.06 15 6 -0.05 0.06 0.03 -0.05 0.04 -0.06 -0.10 0.01 -0.11 16 1 -0.11 0.10 0.23 -0.09 -0.01 -0.06 -0.05 0.08 -0.10 17 1 -0.18 0.16 -0.09 -0.04 0.06 -0.06 -0.11 -0.01 -0.11 18 6 0.10 -0.01 -0.04 -0.10 0.05 -0.02 -0.09 -0.12 -0.02 19 1 0.20 -0.17 -0.12 -0.18 0.18 0.05 -0.11 -0.05 0.04 20 1 0.23 0.16 -0.08 -0.16 -0.10 0.07 -0.14 -0.19 0.01 21 1 -0.03 0.00 0.01 -0.12 -0.12 -0.13 0.03 0.11 0.05 22 6 -0.10 -0.01 -0.04 -0.10 -0.05 0.02 0.09 -0.12 -0.02 23 1 -0.23 0.16 -0.08 -0.16 0.09 -0.07 0.14 -0.19 0.01 24 1 -0.20 -0.17 -0.12 -0.18 -0.18 -0.05 0.11 -0.05 0.04 25 6 0.05 0.06 0.03 -0.05 -0.04 0.06 0.10 0.01 -0.11 26 1 0.18 0.16 -0.09 -0.04 -0.06 0.06 0.11 -0.01 -0.11 27 6 -0.01 -0.01 -0.08 0.04 -0.05 -0.03 0.13 0.07 -0.05 28 1 0.14 -0.08 -0.16 0.07 -0.09 -0.04 0.13 0.12 -0.06 29 1 0.11 0.10 0.22 -0.09 0.01 0.06 0.05 0.08 -0.10 30 1 -0.13 -0.02 -0.20 0.02 0.02 -0.09 0.13 0.00 -0.01 10 11 12 A A A Frequencies -- 442.6337 443.5951 486.2245 Red. masses -- 3.5171 3.6992 3.2364 Frc consts -- 0.4060 0.4289 0.4508 IR Inten -- 2.0521 0.0364 0.1223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.15 0.20 0.06 0.00 0.02 -0.06 -0.05 2 6 0.02 0.03 0.15 0.20 -0.06 0.00 0.02 0.06 0.05 3 6 0.00 0.14 -0.11 0.05 -0.08 0.01 0.00 0.01 0.21 4 6 0.00 0.14 -0.11 0.05 0.08 -0.01 0.00 -0.01 -0.21 5 1 0.08 -0.05 0.12 0.28 -0.15 -0.03 -0.04 0.26 0.06 6 6 -0.02 0.10 -0.04 -0.01 0.15 -0.02 -0.07 -0.05 -0.06 7 1 0.12 0.10 0.03 0.07 0.09 -0.05 0.02 0.07 0.10 8 1 -0.05 0.09 -0.04 0.02 0.22 -0.07 -0.23 -0.17 -0.01 9 6 0.02 0.10 -0.04 -0.01 -0.15 0.02 -0.07 0.05 0.06 10 1 0.05 0.09 -0.04 0.02 -0.22 0.07 -0.23 0.17 0.01 11 1 -0.12 0.10 0.04 0.07 -0.09 0.05 0.02 -0.07 -0.10 12 6 -0.15 -0.05 -0.02 -0.14 -0.02 -0.04 -0.10 -0.05 0.00 13 1 -0.06 -0.07 -0.09 -0.07 -0.10 -0.06 -0.04 0.05 -0.12 14 1 -0.24 -0.09 -0.08 -0.21 -0.03 -0.09 -0.18 -0.13 -0.05 15 6 0.02 -0.11 0.03 -0.06 -0.08 -0.04 0.06 -0.05 0.11 16 1 0.14 -0.03 -0.12 0.02 0.00 -0.09 0.16 -0.02 -0.04 17 1 0.10 -0.24 0.11 -0.04 -0.15 -0.02 0.17 -0.17 0.20 18 6 0.05 -0.07 0.01 -0.02 -0.11 -0.02 0.08 0.02 0.04 19 1 0.14 -0.24 -0.09 -0.16 0.02 -0.04 0.09 -0.05 -0.02 20 1 0.09 0.09 -0.14 -0.10 -0.25 0.06 0.15 0.08 0.04 21 1 -0.08 -0.04 0.12 0.28 0.15 0.03 -0.04 -0.26 -0.06 22 6 -0.05 -0.07 0.01 -0.02 0.11 0.02 0.08 -0.01 -0.04 23 1 -0.09 0.09 -0.14 -0.10 0.25 -0.06 0.15 -0.08 -0.04 24 1 -0.14 -0.24 -0.09 -0.16 -0.01 0.04 0.09 0.05 0.02 25 6 -0.02 -0.11 0.03 -0.06 0.08 0.04 0.06 0.05 -0.11 26 1 -0.10 -0.24 0.11 -0.04 0.15 0.02 0.17 0.17 -0.20 27 6 0.15 -0.05 -0.02 -0.14 0.02 0.04 -0.10 0.05 0.00 28 1 0.24 -0.09 -0.08 -0.22 0.03 0.09 -0.18 0.13 0.05 29 1 -0.14 -0.03 -0.12 0.02 0.00 0.09 0.16 0.02 0.04 30 1 0.06 -0.07 -0.09 -0.07 0.10 0.06 -0.04 -0.05 0.12 13 14 15 A A A Frequencies -- 492.4346 550.4363 610.5265 Red. masses -- 3.6225 2.3292 2.2649 Frc consts -- 0.5176 0.4158 0.4974 IR Inten -- 0.1261 14.3444 11.6911 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.18 -0.05 -0.03 -0.03 0.10 0.13 0.03 -0.06 2 6 0.01 -0.18 0.05 0.03 -0.03 0.10 0.13 -0.03 0.06 3 6 -0.08 -0.13 0.00 -0.01 0.07 -0.06 -0.09 0.02 0.04 4 6 -0.08 0.13 0.00 0.01 0.07 -0.06 -0.09 -0.02 -0.04 5 1 0.01 -0.28 0.06 0.05 -0.07 0.08 0.18 -0.10 0.03 6 6 0.04 -0.02 0.00 0.06 0.01 0.02 -0.06 -0.13 -0.03 7 1 0.13 -0.10 -0.04 0.06 0.15 0.17 -0.12 -0.06 0.01 8 1 0.15 0.05 -0.01 0.00 -0.15 0.11 -0.07 -0.21 0.03 9 6 0.04 0.02 0.00 -0.06 0.01 0.02 -0.06 0.13 0.03 10 1 0.15 -0.05 0.01 0.00 -0.15 0.11 -0.07 0.21 -0.03 11 1 0.13 0.10 0.04 -0.06 0.15 0.17 -0.12 0.06 -0.01 12 6 0.02 -0.08 0.02 0.09 0.03 0.01 0.04 -0.01 -0.01 13 1 0.10 -0.06 -0.08 -0.07 -0.03 0.21 -0.13 0.07 0.11 14 1 -0.06 -0.17 -0.02 0.27 0.16 0.11 0.22 0.07 0.09 15 6 0.03 -0.03 0.08 -0.04 0.02 -0.11 0.00 0.01 -0.04 16 1 0.02 -0.14 -0.08 -0.13 0.03 0.09 -0.10 0.02 0.17 17 1 0.14 -0.09 0.16 -0.18 0.16 -0.23 -0.14 0.14 -0.15 18 6 -0.04 0.20 -0.03 -0.02 -0.10 0.00 0.02 -0.01 -0.01 19 1 -0.13 0.22 -0.10 0.02 -0.09 0.08 -0.14 0.19 0.06 20 1 -0.08 0.17 -0.05 -0.08 -0.13 -0.03 -0.10 -0.23 0.12 21 1 0.01 0.28 -0.06 -0.05 -0.07 0.08 0.18 0.10 -0.03 22 6 -0.04 -0.20 0.03 0.02 -0.10 0.00 0.02 0.01 0.01 23 1 -0.08 -0.17 0.05 0.08 -0.13 -0.03 -0.10 0.23 -0.12 24 1 -0.13 -0.22 0.10 -0.02 -0.09 0.08 -0.14 -0.19 -0.06 25 6 0.03 0.03 -0.08 0.04 0.02 -0.11 0.00 -0.01 0.04 26 1 0.14 0.09 -0.16 0.18 0.16 -0.23 -0.14 -0.14 0.15 27 6 0.02 0.08 -0.02 -0.09 0.03 0.01 0.04 0.01 0.01 28 1 -0.06 0.17 0.02 -0.27 0.16 0.11 0.22 -0.07 -0.09 29 1 0.02 0.14 0.08 0.13 0.03 0.09 -0.10 -0.02 -0.17 30 1 0.10 0.06 0.08 0.07 -0.03 0.21 -0.13 -0.07 -0.11 16 17 18 A A A Frequencies -- 702.3337 761.1341 800.8083 Red. masses -- 2.5077 1.6518 1.8784 Frc consts -- 0.7288 0.5638 0.7097 IR Inten -- 0.0643 0.5143 26.4320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.15 0.07 0.01 -0.04 0.05 0.09 0.04 2 6 -0.04 -0.05 -0.15 -0.07 0.01 -0.04 -0.05 0.09 0.04 3 6 -0.05 -0.14 0.10 -0.01 0.02 -0.02 0.02 -0.01 0.03 4 6 -0.05 0.14 -0.10 0.01 0.02 -0.02 -0.02 -0.01 0.03 5 1 0.11 -0.05 -0.19 -0.05 0.03 -0.04 -0.06 0.20 0.05 6 6 0.03 0.02 -0.04 0.01 0.05 0.03 -0.07 -0.06 -0.07 7 1 0.09 0.19 0.18 0.10 -0.05 -0.04 -0.18 0.10 0.05 8 1 0.00 -0.21 0.11 0.01 0.17 -0.06 -0.07 -0.24 0.07 9 6 0.03 -0.02 0.04 -0.01 0.05 0.03 0.07 -0.06 -0.07 10 1 0.00 0.21 -0.11 -0.01 0.17 -0.06 0.07 -0.24 0.07 11 1 0.09 -0.19 -0.18 -0.10 -0.05 -0.04 0.18 0.10 0.05 12 6 0.04 -0.02 -0.03 0.00 0.00 0.03 -0.05 -0.04 -0.07 13 1 -0.15 -0.01 0.16 0.11 -0.03 -0.07 -0.33 0.11 0.14 14 1 0.24 0.08 0.11 -0.14 -0.02 -0.06 0.22 0.06 0.11 15 6 0.00 -0.02 -0.03 0.06 -0.03 0.01 0.03 -0.04 0.02 16 1 -0.03 -0.01 0.06 -0.02 0.06 0.29 -0.03 0.02 0.22 17 1 -0.03 0.07 -0.07 -0.18 0.04 -0.15 -0.09 0.07 -0.08 18 6 -0.01 -0.05 0.05 0.09 -0.06 -0.02 0.04 0.02 0.00 19 1 0.14 -0.23 -0.01 -0.12 0.24 0.12 -0.07 0.13 0.01 20 1 0.03 0.13 -0.13 -0.11 -0.35 0.13 -0.07 -0.07 0.00 21 1 0.11 0.05 0.19 0.05 0.03 -0.04 0.06 0.20 0.05 22 6 -0.01 0.05 -0.05 -0.09 -0.06 -0.02 -0.04 0.02 0.00 23 1 0.03 -0.13 0.13 0.11 -0.35 0.13 0.07 -0.07 0.00 24 1 0.14 0.23 0.01 0.12 0.24 0.12 0.07 0.13 0.01 25 6 0.00 0.02 0.03 -0.06 -0.03 0.01 -0.03 -0.04 0.02 26 1 -0.03 -0.07 0.07 0.18 0.04 -0.15 0.09 0.07 -0.08 27 6 0.04 0.02 0.03 0.00 0.00 0.03 0.05 -0.04 -0.07 28 1 0.24 -0.08 -0.11 0.14 -0.02 -0.06 -0.22 0.06 0.11 29 1 -0.03 0.01 -0.06 0.02 0.06 0.29 0.03 0.02 0.22 30 1 -0.15 0.01 -0.16 -0.11 -0.03 -0.07 0.33 0.11 0.14 19 20 21 A A A Frequencies -- 813.1751 862.2710 877.2006 Red. masses -- 1.5593 2.0044 1.8936 Frc consts -- 0.6075 0.8781 0.8585 IR Inten -- 23.9772 11.9354 6.5961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 0.06 -0.02 -0.08 0.05 0.00 0.02 2 6 -0.05 0.01 -0.01 -0.06 -0.02 -0.08 0.05 0.00 -0.02 3 6 -0.03 -0.06 0.05 -0.02 -0.01 0.04 -0.03 -0.03 0.08 4 6 -0.03 0.06 -0.05 0.02 -0.01 0.04 -0.03 0.03 -0.08 5 1 -0.13 0.07 0.01 -0.15 0.07 -0.03 0.15 0.02 -0.06 6 6 -0.02 0.02 0.05 0.09 0.10 -0.06 -0.02 -0.07 0.06 7 1 0.13 -0.14 -0.07 -0.01 0.37 0.20 0.11 -0.28 -0.12 8 1 0.00 0.21 -0.09 0.07 -0.21 0.16 -0.04 0.16 -0.12 9 6 -0.02 -0.02 -0.05 -0.09 0.10 -0.06 -0.02 0.07 -0.06 10 1 0.00 -0.21 0.09 -0.07 -0.21 0.16 -0.04 -0.16 0.12 11 1 0.13 0.14 0.07 0.01 0.37 0.20 0.11 0.28 0.13 12 6 0.01 -0.01 0.05 0.01 0.01 -0.02 0.05 0.04 0.05 13 1 0.13 -0.02 -0.08 -0.05 0.00 0.06 0.28 -0.04 -0.14 14 1 -0.15 0.02 -0.08 0.12 -0.09 0.09 -0.17 0.01 -0.10 15 6 0.08 -0.03 -0.01 -0.03 0.00 0.06 -0.05 0.06 -0.05 16 1 -0.06 0.01 0.31 0.10 0.05 -0.12 0.01 0.00 -0.25 17 1 -0.19 0.09 -0.20 0.11 -0.12 0.16 0.09 -0.02 0.05 18 6 0.05 -0.02 -0.02 0.02 -0.07 0.01 -0.05 -0.04 0.01 19 1 -0.01 0.16 0.16 -0.05 -0.07 -0.08 0.06 -0.20 -0.08 20 1 -0.15 -0.21 0.00 0.13 -0.06 0.14 0.09 0.11 -0.03 21 1 -0.13 -0.07 -0.01 0.15 0.07 -0.03 0.15 -0.02 0.06 22 6 0.05 0.02 0.02 -0.02 -0.07 0.01 -0.05 0.04 -0.01 23 1 -0.15 0.21 0.00 -0.13 -0.06 0.14 0.09 -0.11 0.03 24 1 -0.01 -0.16 -0.16 0.05 -0.07 -0.08 0.06 0.20 0.08 25 6 0.08 0.03 0.01 0.03 0.00 0.06 -0.05 -0.06 0.05 26 1 -0.19 -0.09 0.20 -0.11 -0.12 0.16 0.09 0.02 -0.05 27 6 0.01 0.01 -0.05 -0.01 0.01 -0.02 0.05 -0.04 -0.05 28 1 -0.15 -0.02 0.08 -0.12 -0.09 0.09 -0.17 -0.01 0.10 29 1 -0.06 -0.01 -0.31 -0.10 0.05 -0.12 0.01 0.00 0.25 30 1 0.13 0.02 0.08 0.05 0.00 0.06 0.28 0.04 0.14 22 23 24 A A A Frequencies -- 926.6979 926.8365 930.2033 Red. masses -- 1.7428 2.1745 1.7497 Frc consts -- 0.8818 1.1006 0.8920 IR Inten -- 10.2671 16.6160 6.0116 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 0.08 0.09 0.01 -0.01 0.01 0.08 2 6 0.02 0.03 0.03 -0.08 0.09 0.01 0.01 0.01 0.08 3 6 0.01 -0.03 0.00 0.00 -0.01 -0.04 0.00 -0.02 0.01 4 6 0.01 0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 0.01 5 1 -0.05 0.24 0.04 -0.27 0.28 0.09 0.16 0.07 0.00 6 6 -0.02 0.00 0.09 -0.04 -0.06 -0.02 0.03 -0.06 -0.06 7 1 0.06 -0.20 -0.10 -0.09 -0.08 -0.08 0.02 0.07 0.09 8 1 0.17 0.21 -0.03 -0.16 -0.02 -0.08 -0.11 -0.22 0.03 9 6 -0.02 0.00 -0.09 0.04 -0.06 -0.01 -0.03 -0.06 -0.06 10 1 0.18 -0.21 0.02 0.15 0.00 -0.08 0.11 -0.22 0.03 11 1 0.07 0.19 0.10 0.09 -0.10 -0.09 -0.02 0.07 0.08 12 6 -0.05 -0.07 -0.07 0.08 0.08 0.04 -0.01 0.03 0.06 13 1 -0.24 -0.17 0.22 0.22 0.16 -0.19 0.16 0.09 -0.16 14 1 0.15 0.21 0.02 -0.10 -0.03 -0.06 -0.15 -0.23 0.00 15 6 0.00 0.01 -0.05 0.01 0.00 0.04 -0.06 0.05 -0.01 16 1 -0.02 -0.01 0.00 0.01 -0.01 -0.02 0.06 0.08 -0.20 17 1 0.07 0.15 -0.02 0.02 0.01 0.03 -0.05 -0.23 0.05 18 6 0.01 0.05 0.06 -0.06 -0.11 0.01 0.04 0.02 -0.08 19 1 0.07 -0.04 0.02 -0.02 -0.27 -0.18 -0.08 0.22 0.08 20 1 0.13 0.14 0.06 0.03 0.04 -0.07 -0.14 -0.20 0.01 21 1 -0.04 -0.22 -0.03 0.28 0.29 0.09 -0.16 0.07 0.00 22 6 0.02 -0.06 -0.06 0.06 -0.11 0.02 -0.04 0.02 -0.08 23 1 0.13 -0.13 -0.06 -0.04 0.05 -0.06 0.14 -0.20 0.01 24 1 0.07 0.02 -0.03 0.02 -0.27 -0.17 0.08 0.22 0.08 25 6 0.00 -0.01 0.05 -0.01 0.00 0.03 0.05 0.05 -0.01 26 1 0.06 -0.15 0.02 -0.03 0.02 0.03 0.05 -0.23 0.05 27 6 -0.05 0.08 0.07 -0.08 0.08 0.03 0.01 0.03 0.06 28 1 0.16 -0.21 -0.02 0.09 -0.01 -0.06 0.15 -0.23 0.00 29 1 -0.03 0.01 0.00 -0.01 -0.01 -0.02 -0.06 0.08 -0.20 30 1 -0.25 0.18 -0.23 -0.20 0.15 -0.17 -0.16 0.09 -0.16 25 26 27 A A A Frequencies -- 945.9163 951.1491 974.6577 Red. masses -- 2.2022 1.9277 2.4959 Frc consts -- 1.1609 1.0275 1.3969 IR Inten -- 0.3247 4.1773 1.5206 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.01 0.03 0.03 -0.03 -0.01 0.05 0.11 2 6 -0.08 0.03 -0.01 0.03 -0.03 0.03 -0.01 -0.05 -0.11 3 6 0.01 0.04 -0.02 0.03 0.05 0.01 0.11 0.11 0.03 4 6 -0.01 0.04 -0.02 0.03 -0.05 -0.01 0.11 -0.11 -0.03 5 1 -0.16 0.08 0.04 0.07 0.00 0.01 0.23 -0.20 -0.16 6 6 0.02 -0.09 0.08 -0.07 0.05 0.00 0.00 -0.06 -0.01 7 1 0.13 -0.25 -0.07 -0.17 0.01 -0.09 0.15 -0.07 0.04 8 1 0.16 0.08 0.00 -0.14 0.11 -0.08 -0.29 -0.03 -0.12 9 6 -0.02 -0.09 0.08 -0.07 -0.05 0.00 0.00 0.06 0.01 10 1 -0.16 0.08 0.00 -0.14 -0.11 0.08 -0.29 0.03 0.12 11 1 -0.13 -0.25 -0.07 -0.17 -0.01 0.09 0.15 0.07 -0.04 12 6 -0.06 -0.03 -0.04 0.07 0.03 -0.02 -0.09 -0.02 0.01 13 1 -0.13 -0.10 0.11 0.03 0.05 -0.02 -0.04 -0.08 0.00 14 1 0.08 0.05 0.03 0.01 0.16 -0.06 -0.15 0.05 -0.07 15 6 -0.07 0.10 -0.05 0.06 -0.09 0.04 0.01 0.01 -0.08 16 1 0.16 0.22 -0.27 -0.16 -0.23 0.25 -0.05 0.02 0.06 17 1 0.11 -0.05 0.10 -0.01 0.21 -0.08 -0.12 0.03 -0.14 18 6 0.07 -0.04 0.04 -0.09 0.00 0.03 0.00 0.11 0.00 19 1 0.02 0.01 0.02 -0.04 -0.20 -0.20 0.09 0.11 0.13 20 1 0.16 -0.08 0.20 0.03 0.23 -0.14 -0.15 0.11 -0.19 21 1 0.16 0.08 0.04 0.07 0.00 -0.01 0.23 0.20 0.16 22 6 -0.07 -0.04 0.04 -0.09 0.00 -0.03 0.01 -0.11 0.00 23 1 -0.16 -0.08 0.19 0.03 -0.23 0.14 -0.15 -0.11 0.19 24 1 -0.02 0.01 0.02 -0.04 0.21 0.20 0.09 -0.11 -0.13 25 6 0.07 0.10 -0.05 0.06 0.09 -0.04 0.01 -0.01 0.08 26 1 -0.11 -0.05 0.10 -0.01 -0.21 0.08 -0.12 -0.03 0.14 27 6 0.06 -0.03 -0.04 0.07 -0.03 0.02 -0.09 0.02 -0.01 28 1 -0.08 0.05 0.03 0.01 -0.16 0.06 -0.15 -0.05 0.07 29 1 -0.16 0.22 -0.27 -0.16 0.23 -0.25 -0.05 -0.02 -0.06 30 1 0.13 -0.10 0.11 0.03 -0.05 0.02 -0.04 0.08 0.00 28 29 30 A A A Frequencies -- 1020.9050 1036.6469 1049.8849 Red. masses -- 1.6660 1.6515 1.9792 Frc consts -- 1.0230 1.0457 1.2853 IR Inten -- 10.5990 1.7930 2.1141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 -0.06 -0.06 -0.01 -0.03 0.03 -0.05 0.03 2 6 0.09 -0.04 -0.06 0.06 -0.01 -0.03 0.03 0.05 -0.03 3 6 0.01 0.03 0.03 0.02 0.08 0.00 -0.06 0.01 -0.02 4 6 -0.01 0.03 0.03 -0.02 0.08 0.00 -0.06 -0.01 0.02 5 1 -0.26 0.28 0.05 0.21 -0.14 -0.09 0.06 0.26 -0.05 6 6 0.03 -0.04 -0.02 -0.01 -0.04 0.04 -0.03 0.07 -0.06 7 1 0.23 0.01 0.12 -0.24 -0.09 -0.14 -0.11 0.17 0.03 8 1 -0.02 -0.08 0.02 0.32 0.03 0.10 -0.11 -0.05 0.00 9 6 -0.03 -0.04 -0.02 0.01 -0.04 0.04 -0.03 -0.07 0.06 10 1 0.02 -0.08 0.02 -0.32 0.03 0.10 -0.11 0.05 0.00 11 1 -0.23 0.01 0.12 0.24 -0.09 -0.14 -0.11 -0.17 -0.03 12 6 -0.07 0.00 0.03 0.01 0.04 -0.03 0.06 -0.04 0.06 13 1 -0.05 0.12 -0.06 -0.11 0.30 -0.08 0.21 -0.30 0.06 14 1 -0.07 -0.08 0.02 0.12 -0.09 0.09 -0.09 -0.02 -0.05 15 6 0.06 0.03 -0.01 0.01 0.00 0.08 -0.05 -0.03 -0.06 16 1 0.08 0.17 0.13 0.10 0.12 0.04 -0.19 -0.29 -0.14 17 1 -0.09 0.01 -0.09 -0.02 -0.09 0.06 0.02 -0.02 -0.01 18 6 -0.03 -0.02 0.02 -0.02 -0.06 -0.04 0.05 0.08 0.02 19 1 0.23 -0.08 0.23 -0.07 -0.01 -0.05 0.06 0.10 0.10 20 1 -0.09 0.06 -0.15 -0.06 -0.10 -0.01 0.06 0.00 0.09 21 1 0.26 0.28 0.05 -0.21 -0.14 -0.09 0.06 -0.26 0.05 22 6 0.03 -0.02 0.02 0.02 -0.06 -0.04 0.05 -0.08 -0.02 23 1 0.09 0.06 -0.15 0.06 -0.10 -0.01 0.06 0.00 -0.09 24 1 -0.23 -0.08 0.23 0.07 -0.01 -0.05 0.06 -0.10 -0.10 25 6 -0.06 0.03 -0.01 -0.01 0.00 0.08 -0.05 0.03 0.06 26 1 0.09 0.01 -0.09 0.02 -0.09 0.06 0.02 0.02 0.01 27 6 0.07 0.00 0.03 -0.01 0.04 -0.03 0.06 0.04 -0.06 28 1 0.07 -0.08 0.02 -0.12 -0.09 0.09 -0.09 0.02 0.05 29 1 -0.08 0.17 0.13 -0.10 0.12 0.04 -0.19 0.29 0.14 30 1 0.05 0.12 -0.06 0.11 0.30 -0.08 0.21 0.30 -0.06 31 32 33 A A A Frequencies -- 1082.7159 1086.6348 1095.9999 Red. masses -- 1.5375 1.5094 1.4911 Frc consts -- 1.0619 1.0501 1.0553 IR Inten -- 5.0464 2.5875 0.1293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.08 -0.05 -0.07 0.01 0.05 0.01 -0.03 2 6 0.00 0.03 0.08 0.05 -0.07 0.01 0.05 -0.01 0.03 3 6 -0.05 0.00 -0.06 0.02 0.03 -0.03 -0.02 -0.02 -0.03 4 6 -0.05 0.00 0.06 -0.02 0.03 -0.03 -0.02 0.02 0.03 5 1 0.01 -0.14 0.07 -0.25 0.40 0.09 0.00 0.37 0.02 6 6 0.03 0.01 -0.04 -0.06 0.04 0.01 0.04 -0.03 -0.02 7 1 0.47 0.06 0.24 -0.23 0.00 -0.11 -0.09 0.05 0.00 8 1 -0.24 -0.06 -0.07 0.08 0.06 0.02 0.22 -0.13 0.12 9 6 0.03 -0.01 0.04 0.06 0.04 0.01 0.04 0.03 0.02 10 1 -0.24 0.06 0.07 -0.08 0.06 0.02 0.22 0.13 -0.12 11 1 0.47 -0.06 -0.24 0.23 0.00 -0.11 -0.09 -0.05 0.00 12 6 -0.03 -0.02 0.03 0.05 -0.03 0.00 -0.05 0.03 0.05 13 1 0.02 -0.05 0.01 0.02 -0.05 0.03 0.04 0.10 -0.09 14 1 -0.08 0.06 -0.04 0.07 -0.05 0.03 -0.10 -0.12 0.02 15 6 0.05 0.03 -0.03 -0.04 0.00 0.02 0.03 -0.01 -0.05 16 1 -0.01 0.01 0.06 -0.13 -0.23 -0.12 0.07 0.14 0.10 17 1 0.06 0.18 -0.04 0.10 0.01 0.10 -0.21 -0.12 -0.17 18 6 -0.03 -0.03 0.03 0.04 0.01 -0.03 -0.05 0.03 0.04 19 1 0.05 -0.11 0.00 0.09 0.10 0.16 0.11 -0.12 0.04 20 1 0.13 0.08 0.08 -0.01 -0.09 0.05 -0.08 0.16 -0.18 21 1 0.01 0.14 -0.07 0.25 0.40 0.09 0.00 -0.36 -0.02 22 6 -0.03 0.03 -0.03 -0.04 0.01 -0.03 -0.05 -0.03 -0.04 23 1 0.13 -0.08 -0.08 0.01 -0.09 0.05 -0.08 -0.16 0.18 24 1 0.05 0.11 0.00 -0.09 0.10 0.16 0.11 0.12 -0.04 25 6 0.05 -0.03 0.03 0.04 0.00 0.02 0.03 0.01 0.05 26 1 0.06 -0.18 0.04 -0.10 0.01 0.10 -0.21 0.12 0.17 27 6 -0.03 0.02 -0.03 -0.05 -0.03 0.00 -0.05 -0.03 -0.05 28 1 -0.08 -0.06 0.04 -0.07 -0.05 0.03 -0.10 0.12 -0.02 29 1 -0.01 -0.01 -0.06 0.13 -0.23 -0.12 0.07 -0.14 -0.10 30 1 0.02 0.05 -0.01 -0.02 -0.05 0.03 0.04 -0.10 0.09 34 35 36 A A A Frequencies -- 1099.6881 1125.6222 1133.1383 Red. masses -- 1.2147 1.2016 1.2637 Frc consts -- 0.8655 0.8970 0.9560 IR Inten -- 10.1422 7.2003 3.7640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 -0.02 0.05 0.01 0.03 0.03 0.07 2 6 0.03 -0.03 0.01 -0.02 -0.05 -0.01 0.03 -0.03 -0.07 3 6 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 -0.04 4 6 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 0.04 5 1 0.14 0.15 -0.05 -0.12 0.00 0.03 -0.19 0.39 0.00 6 6 -0.01 0.00 0.01 0.04 -0.03 -0.02 0.00 -0.02 0.00 7 1 0.38 -0.06 0.14 -0.10 0.03 -0.03 0.25 -0.05 0.09 8 1 -0.25 0.07 -0.11 -0.04 -0.06 -0.02 -0.20 0.02 -0.08 9 6 0.01 0.00 0.01 0.04 0.03 0.02 0.00 0.02 0.00 10 1 0.25 0.07 -0.11 -0.04 0.06 0.02 -0.20 -0.02 0.08 11 1 -0.38 -0.06 0.14 -0.10 -0.03 0.03 0.25 0.05 -0.09 12 6 0.01 -0.01 -0.04 0.00 0.03 0.00 0.01 0.03 -0.03 13 1 -0.10 0.14 -0.02 0.13 -0.37 0.13 -0.07 0.22 -0.08 14 1 0.07 0.08 -0.01 -0.10 0.29 -0.13 0.04 -0.01 0.00 15 6 0.01 0.02 0.04 -0.01 -0.03 0.00 -0.02 -0.02 0.00 16 1 -0.06 -0.10 -0.02 0.15 0.24 0.08 -0.03 -0.06 -0.04 17 1 0.16 0.18 0.09 -0.05 -0.09 -0.01 -0.01 -0.01 -0.01 18 6 -0.01 -0.03 -0.05 0.02 -0.01 0.03 0.01 0.02 -0.02 19 1 -0.16 0.03 -0.14 -0.17 0.01 -0.19 -0.21 0.05 -0.24 20 1 0.09 -0.07 0.13 0.09 -0.01 0.12 0.03 -0.05 0.08 21 1 -0.14 0.15 -0.05 -0.12 0.00 -0.03 -0.19 -0.39 0.00 22 6 0.01 -0.03 -0.05 0.02 0.01 -0.03 0.01 -0.02 0.02 23 1 -0.09 -0.07 0.13 0.09 0.01 -0.12 0.03 0.05 -0.08 24 1 0.16 0.03 -0.14 -0.17 0.00 0.19 -0.21 -0.05 0.24 25 6 -0.01 0.02 0.04 -0.01 0.03 0.00 -0.02 0.02 0.00 26 1 -0.16 0.18 0.09 -0.05 0.09 0.01 -0.01 0.01 0.01 27 6 -0.01 -0.01 -0.04 0.00 -0.03 0.00 0.01 -0.03 0.03 28 1 -0.07 0.08 -0.01 -0.10 -0.29 0.13 0.04 0.01 0.00 29 1 0.06 -0.10 -0.02 0.15 -0.24 -0.08 -0.03 0.06 0.04 30 1 0.10 0.14 -0.02 0.13 0.37 -0.13 -0.07 -0.22 0.08 37 38 39 A A A Frequencies -- 1140.3507 1153.0070 1161.9166 Red. masses -- 1.3172 1.3976 1.3675 Frc consts -- 1.0092 1.0947 1.0878 IR Inten -- 5.6160 0.3108 0.2234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.01 0.01 -0.02 -0.01 0.03 0.07 -0.02 2 6 0.06 -0.04 0.01 -0.01 -0.02 -0.01 0.03 -0.07 0.02 3 6 0.01 0.03 0.00 0.02 0.05 0.03 -0.01 0.02 -0.02 4 6 -0.01 0.03 0.00 -0.02 0.05 0.03 -0.01 -0.02 0.02 5 1 -0.01 0.19 0.01 -0.05 -0.10 0.02 -0.18 0.13 0.09 6 6 0.03 -0.05 -0.02 -0.01 -0.02 -0.03 -0.03 0.03 0.01 7 1 -0.12 0.02 -0.04 -0.03 0.02 0.01 0.04 -0.01 0.01 8 1 0.05 -0.08 0.02 0.16 -0.10 0.09 -0.27 0.06 -0.10 9 6 -0.03 -0.05 -0.02 0.01 -0.02 -0.03 -0.03 -0.03 -0.01 10 1 -0.05 -0.08 0.02 -0.16 -0.10 0.09 -0.27 -0.06 0.10 11 1 0.12 0.02 -0.04 0.03 0.02 0.01 0.04 0.01 -0.01 12 6 -0.02 0.05 0.00 -0.04 0.00 0.06 0.05 -0.03 -0.02 13 1 0.10 -0.27 0.09 -0.01 0.26 -0.14 0.02 -0.15 0.08 14 1 -0.13 0.35 -0.15 -0.12 -0.11 0.01 0.12 -0.10 0.05 15 6 0.01 -0.03 0.01 0.02 -0.01 -0.07 -0.03 0.02 0.03 16 1 0.08 0.12 0.10 -0.20 -0.28 -0.03 0.13 0.18 -0.03 17 1 -0.04 -0.05 -0.02 0.03 0.15 -0.09 0.01 -0.07 0.06 18 6 0.00 0.01 0.00 0.01 0.01 0.02 0.01 -0.03 0.02 19 1 -0.21 0.04 -0.21 -0.06 -0.03 -0.10 0.18 -0.06 0.19 20 1 0.14 0.00 0.18 0.26 0.01 0.29 -0.25 0.00 -0.29 21 1 0.01 0.19 0.01 0.05 -0.10 0.02 -0.18 -0.13 -0.09 22 6 0.00 0.01 0.00 -0.01 0.01 0.02 0.01 0.03 -0.02 23 1 -0.14 0.00 0.18 -0.26 0.01 0.29 -0.25 0.00 0.29 24 1 0.21 0.04 -0.21 0.06 -0.03 -0.10 0.18 0.06 -0.19 25 6 -0.01 -0.03 0.01 -0.02 -0.01 -0.07 -0.03 -0.02 -0.03 26 1 0.04 -0.05 -0.02 -0.03 0.15 -0.09 0.01 0.07 -0.06 27 6 0.02 0.05 0.00 0.04 0.00 0.06 0.05 0.03 0.02 28 1 0.13 0.35 -0.15 0.12 -0.11 0.01 0.12 0.10 -0.05 29 1 -0.08 0.12 0.10 0.20 -0.28 -0.03 0.13 -0.18 0.03 30 1 -0.10 -0.27 0.09 0.01 0.26 -0.14 0.02 0.15 -0.08 40 41 42 A A A Frequencies -- 1166.9608 1173.5104 1184.6341 Red. masses -- 1.3854 1.2986 1.8320 Frc consts -- 1.1115 1.0536 1.5148 IR Inten -- 1.1807 1.2920 1.3740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.04 0.02 0.05 0.01 0.06 -0.02 0.04 2 6 0.00 0.05 -0.04 0.02 -0.05 -0.01 -0.06 -0.03 0.04 3 6 0.01 0.03 0.02 0.01 -0.01 -0.01 -0.02 -0.06 -0.04 4 6 -0.01 0.03 0.02 0.01 0.01 0.01 0.02 -0.06 -0.04 5 1 0.26 -0.05 -0.13 -0.23 0.08 0.08 -0.14 0.04 0.07 6 6 -0.01 -0.02 -0.04 0.03 -0.04 -0.02 0.09 -0.02 0.03 7 1 -0.12 0.03 -0.04 -0.08 0.01 -0.02 0.08 0.02 0.05 8 1 0.00 -0.11 0.03 0.11 -0.10 0.06 0.35 0.02 0.09 9 6 0.01 -0.02 -0.04 0.03 0.04 0.02 -0.09 -0.02 0.03 10 1 0.00 -0.11 0.03 0.11 0.10 -0.06 -0.35 0.02 0.09 11 1 0.12 0.03 -0.04 -0.08 -0.01 0.02 -0.08 0.02 0.05 12 6 -0.02 -0.02 0.04 -0.05 0.02 0.02 -0.07 0.07 -0.02 13 1 0.06 -0.22 0.09 0.00 -0.04 0.02 -0.08 0.13 -0.04 14 1 -0.13 0.18 -0.08 -0.15 0.20 -0.09 -0.07 0.21 -0.06 15 6 0.01 0.05 0.02 0.00 0.02 0.02 -0.01 -0.02 0.04 16 1 -0.08 -0.12 -0.03 -0.17 -0.25 -0.05 -0.17 -0.25 -0.03 17 1 0.23 0.28 0.12 0.22 0.32 0.11 0.08 0.17 0.05 18 6 0.01 -0.07 -0.01 0.02 -0.04 -0.01 -0.01 0.02 -0.04 19 1 0.17 -0.03 0.20 0.10 -0.01 0.12 0.01 0.03 0.02 20 1 -0.06 -0.06 -0.08 -0.12 -0.06 -0.14 -0.20 -0.01 -0.23 21 1 -0.26 -0.05 -0.13 -0.23 -0.08 -0.08 0.14 0.04 0.07 22 6 -0.01 -0.07 -0.01 0.02 0.04 0.01 0.01 0.02 -0.04 23 1 0.06 -0.06 -0.08 -0.12 0.06 0.13 0.20 -0.01 -0.23 24 1 -0.17 -0.03 0.20 0.10 0.01 -0.12 -0.01 0.03 0.01 25 6 -0.01 0.05 0.02 0.00 -0.02 -0.02 0.01 -0.02 0.04 26 1 -0.23 0.28 0.12 0.22 -0.32 -0.10 -0.08 0.17 0.05 27 6 0.02 -0.02 0.04 -0.05 -0.02 -0.02 0.07 0.07 -0.02 28 1 0.13 0.18 -0.08 -0.15 -0.20 0.09 0.07 0.21 -0.06 29 1 0.08 -0.12 -0.03 -0.17 0.25 0.05 0.17 -0.25 -0.03 30 1 -0.06 -0.22 0.09 0.00 0.04 -0.02 0.08 0.13 -0.04 43 44 45 A A A Frequencies -- 1192.1271 1198.7990 1218.1464 Red. masses -- 1.6458 2.0219 2.0038 Frc consts -- 1.3781 1.7120 1.7518 IR Inten -- 1.8263 0.3997 0.3573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.02 -0.03 0.02 -0.05 0.01 -0.02 0.04 2 6 0.00 0.08 0.02 0.03 0.02 -0.05 0.01 0.02 -0.04 3 6 -0.04 -0.01 -0.01 0.02 0.07 0.06 -0.01 0.03 0.01 4 6 -0.04 0.01 0.01 -0.02 0.07 0.06 -0.01 -0.03 -0.01 5 1 0.30 0.10 -0.10 -0.19 -0.31 0.07 0.21 0.26 -0.12 6 6 0.03 -0.02 0.00 0.00 -0.05 -0.01 -0.03 0.04 -0.01 7 1 0.22 0.01 0.11 0.11 -0.03 0.04 -0.01 0.02 -0.01 8 1 0.06 0.03 -0.02 -0.25 -0.01 -0.10 0.12 -0.04 0.07 9 6 0.03 0.02 0.00 0.00 -0.05 -0.01 -0.03 -0.04 0.01 10 1 0.06 -0.03 0.02 0.25 -0.01 -0.10 0.12 0.04 -0.07 11 1 0.22 -0.01 -0.11 -0.11 -0.03 0.04 -0.01 -0.02 0.01 12 6 0.01 0.06 -0.06 0.03 0.08 -0.05 -0.02 -0.08 0.04 13 1 0.00 -0.05 0.03 -0.01 0.11 -0.05 0.04 -0.23 0.10 14 1 0.00 0.36 -0.11 -0.01 0.23 -0.10 0.00 -0.04 0.04 15 6 -0.03 -0.03 0.08 -0.09 -0.08 0.02 0.07 0.10 0.03 16 1 -0.01 -0.03 0.00 -0.11 -0.17 -0.07 0.12 0.18 0.04 17 1 -0.06 -0.15 0.07 -0.05 -0.18 0.06 0.12 0.21 0.04 18 6 -0.01 0.03 -0.05 0.07 0.01 0.04 -0.05 -0.01 -0.10 19 1 0.08 0.04 0.08 0.16 0.02 0.17 -0.21 0.05 -0.25 20 1 -0.23 -0.03 -0.23 -0.08 -0.09 -0.03 -0.10 -0.01 -0.14 21 1 0.30 -0.10 0.10 0.19 -0.31 0.07 0.21 -0.26 0.12 22 6 -0.01 -0.03 0.05 -0.07 0.01 0.04 -0.05 0.01 0.10 23 1 -0.23 0.03 0.22 0.08 -0.09 -0.03 -0.10 0.01 0.14 24 1 0.08 -0.04 -0.08 -0.16 0.02 0.17 -0.21 -0.05 0.25 25 6 -0.03 0.03 -0.08 0.08 -0.08 0.02 0.07 -0.10 -0.03 26 1 -0.06 0.16 -0.07 0.05 -0.18 0.06 0.12 -0.21 -0.04 27 6 0.01 -0.06 0.06 -0.03 0.08 -0.05 -0.02 0.08 -0.04 28 1 0.00 -0.36 0.11 0.01 0.23 -0.10 0.00 0.04 -0.04 29 1 -0.01 0.03 0.00 0.11 -0.17 -0.07 0.12 -0.18 -0.04 30 1 0.00 0.05 -0.03 0.01 0.11 -0.05 0.04 0.23 -0.10 46 47 48 A A A Frequencies -- 1241.1574 1246.7236 1251.6859 Red. masses -- 1.1278 1.6083 1.4436 Frc consts -- 1.0236 1.4728 1.3326 IR Inten -- 0.7422 4.7856 0.7069 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.03 -0.01 0.01 -0.03 0.00 -0.03 2 6 -0.04 0.00 -0.01 -0.03 -0.01 0.01 -0.03 0.00 0.03 3 6 0.00 -0.01 -0.01 0.01 0.01 0.02 -0.03 0.01 0.01 4 6 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.03 -0.01 -0.01 5 1 0.36 0.30 -0.18 -0.15 -0.18 0.08 0.20 0.04 -0.07 6 6 0.00 0.00 0.00 -0.08 0.03 -0.04 0.05 -0.02 0.03 7 1 0.06 0.00 0.03 0.23 -0.08 0.01 -0.10 0.12 0.09 8 1 0.07 0.03 0.00 0.22 -0.14 0.15 -0.06 0.16 -0.12 9 6 0.00 0.00 0.00 0.08 0.03 -0.04 0.05 0.02 -0.03 10 1 -0.07 0.03 0.00 -0.22 -0.14 0.15 -0.06 -0.16 0.12 11 1 -0.06 0.00 0.03 -0.23 -0.08 0.01 -0.10 -0.12 -0.09 12 6 0.01 0.02 -0.02 0.04 -0.07 0.02 -0.03 0.07 -0.01 13 1 -0.02 0.10 -0.04 0.01 0.05 -0.03 0.02 -0.09 0.04 14 1 0.00 0.11 -0.04 -0.04 0.38 -0.13 0.04 -0.34 0.13 15 6 -0.01 -0.03 0.00 0.02 0.07 0.04 -0.02 -0.05 -0.02 16 1 -0.05 -0.08 -0.01 0.00 -0.01 -0.03 0.04 0.06 0.03 17 1 -0.15 -0.23 -0.05 -0.15 -0.26 -0.01 0.19 0.33 0.04 18 6 -0.02 0.01 0.03 -0.04 0.00 -0.05 0.05 0.01 0.03 19 1 0.18 -0.03 0.23 0.02 -0.01 0.00 -0.06 -0.04 -0.16 20 1 0.13 0.06 0.12 0.00 -0.02 0.02 -0.14 -0.08 -0.08 21 1 -0.36 0.30 -0.18 0.15 -0.18 0.08 0.19 -0.04 0.07 22 6 0.02 0.01 0.03 0.04 0.00 -0.05 0.05 -0.01 -0.03 23 1 -0.13 0.06 0.12 0.00 -0.02 0.02 -0.14 0.08 0.08 24 1 -0.18 -0.03 0.23 -0.02 -0.01 0.00 -0.06 0.04 0.16 25 6 0.01 -0.03 0.00 -0.02 0.07 0.04 -0.02 0.05 0.02 26 1 0.15 -0.23 -0.05 0.15 -0.26 -0.01 0.19 -0.33 -0.04 27 6 -0.01 0.02 -0.02 -0.04 -0.07 0.02 -0.03 -0.07 0.01 28 1 0.00 0.11 -0.04 0.04 0.38 -0.13 0.04 0.34 -0.13 29 1 0.05 -0.08 -0.01 0.00 -0.01 -0.03 0.04 -0.06 -0.03 30 1 0.02 0.10 -0.04 -0.01 0.05 -0.03 0.02 0.09 -0.04 49 50 51 A A A Frequencies -- 1269.6491 1272.7086 1274.2486 Red. masses -- 1.2847 1.2130 1.3968 Frc consts -- 1.2201 1.1576 1.3362 IR Inten -- 0.0011 46.2671 6.1330 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.00 0.01 0.01 -0.01 0.03 0.00 2 6 0.02 0.01 -0.02 0.00 0.01 0.01 -0.01 -0.03 0.00 3 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.07 0.03 4 6 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.07 -0.03 5 1 -0.07 0.02 0.02 -0.09 -0.10 0.05 -0.06 -0.06 0.02 6 6 0.03 -0.06 0.00 0.01 -0.06 0.00 -0.06 -0.01 -0.02 7 1 -0.23 0.30 0.22 -0.19 0.32 0.26 0.17 0.21 0.30 8 1 -0.06 0.34 -0.27 0.02 0.36 -0.26 0.43 0.24 -0.04 9 6 0.03 0.06 0.00 -0.01 -0.06 0.00 -0.06 0.01 0.02 10 1 -0.06 -0.34 0.27 -0.02 0.36 -0.26 0.43 -0.24 0.04 11 1 -0.23 -0.30 -0.22 0.19 0.32 0.26 0.17 -0.21 -0.30 12 6 -0.01 -0.01 -0.01 0.00 -0.02 0.00 0.03 -0.03 0.03 13 1 -0.01 -0.06 0.03 -0.03 -0.02 0.03 -0.01 0.11 -0.04 14 1 0.01 -0.01 0.00 -0.01 0.03 -0.02 -0.05 0.10 -0.05 15 6 0.03 0.02 0.02 0.03 0.03 0.02 -0.03 0.00 -0.02 16 1 0.00 -0.05 -0.07 0.00 -0.06 -0.09 0.02 0.04 -0.03 17 1 -0.12 -0.04 -0.07 -0.11 -0.05 -0.06 0.01 -0.01 0.01 18 6 -0.04 -0.01 -0.04 -0.03 -0.02 -0.04 0.03 0.00 0.04 19 1 0.01 0.09 0.15 0.02 0.06 0.10 -0.04 -0.05 -0.11 20 1 0.15 0.11 0.04 0.13 0.05 0.08 -0.10 -0.05 -0.06 21 1 -0.07 -0.02 -0.02 0.09 -0.10 0.05 -0.06 0.06 -0.02 22 6 -0.04 0.01 0.04 0.03 -0.02 -0.04 0.03 0.00 -0.04 23 1 0.15 -0.11 -0.04 -0.13 0.05 0.08 -0.10 0.05 0.06 24 1 0.01 -0.09 -0.15 -0.02 0.06 0.10 -0.04 0.05 0.11 25 6 0.03 -0.02 -0.02 -0.03 0.03 0.02 -0.03 0.00 0.02 26 1 -0.12 0.04 0.07 0.11 -0.05 -0.06 0.01 0.01 -0.01 27 6 -0.01 0.01 0.01 0.00 -0.02 0.00 0.03 0.03 -0.03 28 1 0.01 0.01 0.00 0.01 0.03 -0.02 -0.05 -0.10 0.05 29 1 0.00 0.05 0.07 0.00 -0.06 -0.09 0.02 -0.04 0.03 30 1 -0.01 0.06 -0.03 0.03 -0.02 0.03 -0.01 -0.11 0.04 52 53 54 A A A Frequencies -- 1279.2562 1282.2925 1282.4521 Red. masses -- 1.2997 1.1278 1.2856 Frc consts -- 1.2532 1.0926 1.2458 IR Inten -- 2.2643 13.3638 39.8174 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.02 -0.01 0.01 2 6 0.00 -0.01 -0.01 -0.01 -0.02 0.01 -0.02 -0.01 0.01 3 6 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 4 6 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 5 1 0.09 0.09 -0.05 0.06 0.06 -0.03 -0.03 -0.03 0.01 6 6 -0.06 -0.02 -0.03 0.00 0.01 0.00 0.04 0.01 0.02 7 1 0.09 0.14 0.20 0.03 0.01 0.02 -0.09 -0.09 -0.14 8 1 0.23 0.15 -0.04 0.03 0.01 0.01 -0.20 -0.10 0.02 9 6 0.06 -0.02 -0.03 0.00 -0.01 0.00 -0.04 0.01 0.02 10 1 -0.23 0.15 -0.04 0.03 -0.01 -0.01 0.20 -0.10 0.02 11 1 -0.09 0.14 0.20 0.03 -0.01 -0.02 0.09 -0.09 -0.14 12 6 0.05 -0.01 0.02 -0.03 0.01 0.00 -0.01 0.01 -0.02 13 1 -0.09 0.05 0.09 0.17 0.00 -0.17 -0.08 -0.09 0.12 14 1 -0.16 -0.03 -0.10 0.19 0.07 0.12 -0.05 -0.09 -0.02 15 6 -0.03 -0.02 -0.01 -0.02 0.00 -0.03 0.04 0.02 0.05 16 1 0.11 0.10 -0.10 -0.11 0.02 0.24 0.03 -0.10 -0.19 17 1 -0.01 0.15 -0.03 0.20 -0.13 0.16 -0.20 0.06 -0.15 18 6 0.03 0.04 0.05 0.01 -0.05 0.00 -0.04 0.04 -0.04 19 1 0.06 -0.22 -0.22 -0.16 0.26 0.14 0.23 -0.25 -0.07 20 1 -0.25 -0.21 -0.02 0.16 0.24 -0.14 -0.07 -0.25 0.23 21 1 -0.09 0.09 -0.05 0.06 -0.06 0.03 0.03 -0.03 0.01 22 6 -0.03 0.04 0.05 0.01 0.05 0.00 0.04 0.04 -0.04 23 1 0.25 -0.21 -0.02 0.16 -0.24 0.14 0.07 -0.25 0.23 24 1 -0.06 -0.22 -0.22 -0.16 -0.26 -0.14 -0.23 -0.25 -0.07 25 6 0.03 -0.02 -0.01 -0.02 0.00 0.03 -0.04 0.02 0.05 26 1 0.01 0.15 -0.03 0.20 0.13 -0.16 0.20 0.06 -0.15 27 6 -0.05 -0.01 0.02 -0.03 -0.01 0.00 0.01 0.01 -0.02 28 1 0.16 -0.03 -0.10 0.19 -0.07 -0.12 0.05 -0.09 -0.02 29 1 -0.11 0.10 -0.10 -0.11 -0.02 -0.24 -0.04 -0.10 -0.19 30 1 0.09 0.05 0.09 0.17 0.00 0.17 0.08 -0.09 0.12 55 56 57 A A A Frequencies -- 1286.0427 1287.6904 1292.4519 Red. masses -- 1.1372 1.1029 1.1451 Frc consts -- 1.1082 1.0775 1.1270 IR Inten -- 12.5656 18.0577 15.8831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 2 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 3 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 4 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 5 1 -0.02 -0.03 0.01 -0.01 0.00 0.01 0.11 0.08 -0.05 6 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 7 1 0.11 -0.07 -0.02 0.06 -0.07 -0.04 -0.05 0.02 0.00 8 1 0.08 -0.06 0.07 0.02 -0.08 0.06 -0.04 0.01 -0.03 9 6 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 10 1 0.08 0.06 -0.07 -0.02 -0.08 0.06 -0.04 -0.01 0.03 11 1 0.11 0.06 0.02 -0.06 -0.07 -0.04 -0.05 -0.02 0.00 12 6 0.02 0.03 -0.01 0.04 0.01 0.00 0.06 -0.01 0.00 13 1 -0.08 -0.03 0.12 -0.18 0.02 0.18 -0.30 0.12 0.24 14 1 -0.11 -0.12 -0.04 -0.21 -0.10 -0.12 -0.35 -0.09 -0.23 15 6 -0.01 -0.04 0.03 0.00 -0.02 0.03 -0.01 0.01 -0.03 16 1 0.13 0.00 -0.27 0.14 0.00 -0.28 -0.05 0.07 0.20 17 1 -0.16 0.21 -0.16 -0.18 0.19 -0.16 0.17 -0.12 0.14 18 6 0.01 -0.03 0.01 0.01 -0.03 0.01 0.00 -0.02 -0.01 19 1 -0.17 0.27 0.13 -0.13 0.21 0.12 -0.03 0.06 0.04 20 1 0.14 0.25 -0.16 0.13 0.21 -0.11 0.05 0.04 -0.02 21 1 -0.02 0.03 -0.01 0.01 0.00 0.01 0.11 -0.08 0.05 22 6 0.01 0.03 -0.01 -0.01 -0.03 0.01 0.00 0.02 0.01 23 1 0.14 -0.26 0.16 -0.13 0.21 -0.11 0.05 -0.04 0.02 24 1 -0.17 -0.27 -0.13 0.13 0.21 0.12 -0.03 -0.06 -0.04 25 6 -0.01 0.04 -0.03 0.00 -0.02 0.03 -0.01 -0.01 0.03 26 1 -0.16 -0.21 0.15 0.18 0.19 -0.16 0.17 0.12 -0.14 27 6 0.02 -0.03 0.01 -0.04 0.01 0.00 0.06 0.01 0.00 28 1 -0.11 0.12 0.04 0.21 -0.10 -0.12 -0.35 0.09 0.23 29 1 0.13 0.00 0.27 -0.14 0.00 -0.28 -0.05 -0.07 -0.20 30 1 -0.08 0.03 -0.12 0.18 0.02 0.18 -0.30 -0.12 -0.25 58 59 60 A A A Frequencies -- 1294.7027 1301.1297 1313.6538 Red. masses -- 1.1093 1.6889 1.6137 Frc consts -- 1.0955 1.6846 1.6407 IR Inten -- 24.4801 0.0245 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.09 0.11 -0.07 0.01 -0.08 0.00 2 6 0.00 -0.01 -0.01 -0.09 -0.11 0.07 0.01 0.08 0.00 3 6 0.01 0.01 0.01 0.02 0.01 -0.02 0.03 -0.07 -0.03 4 6 -0.01 0.01 0.01 0.02 -0.01 0.02 0.03 0.07 0.03 5 1 0.04 0.02 -0.02 0.37 0.27 -0.16 -0.05 -0.10 0.03 6 6 -0.02 0.00 -0.01 0.02 0.01 0.00 0.00 -0.01 -0.02 7 1 0.04 0.01 0.03 -0.09 0.02 -0.03 -0.19 0.04 -0.04 8 1 0.03 0.00 0.01 -0.08 0.00 -0.03 -0.15 0.00 -0.06 9 6 0.02 0.00 -0.01 0.02 -0.01 0.00 0.00 0.01 0.02 10 1 -0.03 0.00 0.01 -0.08 0.00 0.02 -0.15 0.00 0.06 11 1 -0.04 0.01 0.03 -0.09 -0.02 0.03 -0.19 -0.04 0.04 12 6 -0.04 -0.01 0.01 0.00 -0.05 0.02 0.02 -0.08 0.05 13 1 0.29 -0.07 -0.26 0.01 0.15 -0.12 0.02 0.26 -0.18 14 1 0.31 0.14 0.19 0.03 0.21 -0.02 -0.01 0.26 -0.05 15 6 0.00 -0.02 0.03 0.00 0.01 0.02 -0.05 -0.03 -0.02 16 1 0.12 -0.02 -0.27 0.06 -0.07 -0.23 0.18 0.23 -0.05 17 1 -0.18 0.20 -0.15 -0.13 0.09 -0.10 0.06 0.21 0.01 18 6 0.02 0.00 0.02 0.03 -0.04 0.01 0.02 0.02 0.02 19 1 -0.03 0.01 -0.02 0.06 0.00 0.07 -0.13 0.08 -0.09 20 1 -0.03 0.01 -0.04 0.09 -0.07 0.14 -0.10 0.07 -0.19 21 1 -0.04 0.02 -0.02 0.37 -0.27 0.16 -0.05 0.10 -0.03 22 6 -0.02 0.00 0.02 0.03 0.04 -0.01 0.02 -0.02 -0.02 23 1 0.03 0.01 -0.04 0.09 0.07 -0.14 -0.10 -0.07 0.19 24 1 0.03 0.01 -0.02 0.06 0.00 -0.07 -0.13 -0.08 0.09 25 6 0.00 -0.02 0.03 0.00 -0.01 -0.02 -0.05 0.03 0.02 26 1 0.18 0.20 -0.15 -0.13 -0.09 0.10 0.06 -0.21 -0.01 27 6 0.04 -0.01 0.01 0.00 0.05 -0.02 0.02 0.08 -0.05 28 1 -0.31 0.14 0.19 0.03 -0.21 0.02 -0.01 -0.26 0.05 29 1 -0.12 -0.02 -0.27 0.06 0.07 0.23 0.18 -0.23 0.05 30 1 -0.29 -0.07 -0.26 0.01 -0.15 0.12 0.02 -0.26 0.18 61 62 63 A A A Frequencies -- 1322.0678 1334.1363 1336.3061 Red. masses -- 1.5788 1.4578 1.5148 Frc consts -- 1.6258 1.5288 1.5938 IR Inten -- 18.5604 9.5611 21.5762 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.03 2 6 -0.03 -0.01 0.01 0.01 -0.01 -0.02 -0.01 0.02 0.03 3 6 0.02 0.02 0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 4 6 -0.03 0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 5 1 -0.03 -0.06 0.01 0.08 0.07 -0.05 0.00 -0.07 0.01 6 6 -0.08 -0.03 -0.02 0.00 -0.01 0.00 0.04 0.00 0.01 7 1 0.26 -0.03 0.12 0.00 0.00 0.01 -0.08 0.00 -0.04 8 1 0.21 0.01 0.05 -0.02 0.01 -0.01 -0.10 0.00 -0.03 9 6 0.08 -0.03 -0.02 0.00 -0.01 0.00 0.04 0.00 -0.01 10 1 -0.21 0.01 0.05 0.02 0.01 -0.01 -0.10 0.00 0.03 11 1 -0.26 -0.03 0.12 0.00 0.00 0.01 -0.08 0.00 0.04 12 6 0.00 0.11 -0.03 -0.02 0.01 -0.02 -0.02 -0.02 -0.01 13 1 0.12 -0.38 0.15 -0.01 -0.14 0.09 -0.05 -0.02 0.05 14 1 0.07 -0.31 0.12 0.01 -0.10 0.02 -0.02 -0.01 -0.02 15 6 0.02 -0.02 0.01 0.05 0.09 0.00 0.04 0.09 0.00 16 1 -0.04 -0.02 0.10 -0.22 -0.32 -0.07 -0.19 -0.29 -0.09 17 1 0.04 -0.03 0.02 -0.17 -0.27 -0.05 -0.15 -0.23 -0.05 18 6 -0.03 0.00 -0.04 0.04 -0.03 0.08 0.05 -0.03 0.08 19 1 0.07 0.01 0.10 -0.21 -0.01 -0.22 -0.26 0.02 -0.27 20 1 0.08 0.02 0.07 -0.16 0.04 -0.22 -0.17 0.05 -0.26 21 1 0.03 -0.06 0.01 -0.08 0.07 -0.05 0.00 0.07 -0.01 22 6 0.03 0.00 -0.04 -0.04 -0.03 0.08 0.05 0.03 -0.08 23 1 -0.08 0.02 0.07 0.16 0.04 -0.22 -0.18 -0.05 0.26 24 1 -0.07 0.01 0.10 0.21 -0.01 -0.22 -0.26 -0.02 0.27 25 6 -0.02 -0.02 0.01 -0.05 0.09 0.00 0.04 -0.09 0.00 26 1 -0.04 -0.03 0.02 0.16 -0.27 -0.05 -0.15 0.23 0.05 27 6 0.00 0.10 -0.03 0.02 0.01 -0.02 -0.02 0.02 0.01 28 1 -0.07 -0.31 0.12 -0.01 -0.10 0.02 -0.02 0.01 0.02 29 1 0.04 -0.02 0.10 0.22 -0.32 -0.07 -0.19 0.29 0.09 30 1 -0.12 -0.38 0.15 0.01 -0.14 0.09 -0.05 0.02 -0.05 64 65 66 A A A Frequencies -- 1345.3884 1389.1728 1889.8455 Red. masses -- 3.8984 4.8041 11.5490 Frc consts -- 4.1575 5.4623 24.3023 IR Inten -- 3.7693 12.1339 3.1444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.20 -0.01 0.05 0.01 0.04 -0.03 0.07 0.01 2 6 0.22 0.20 -0.01 0.05 -0.01 -0.04 0.03 0.07 0.01 3 6 -0.07 -0.16 -0.06 -0.20 0.19 0.11 0.66 -0.12 -0.07 4 6 0.07 -0.16 -0.06 -0.20 -0.19 -0.11 -0.66 -0.12 -0.07 5 1 -0.06 -0.05 0.09 -0.15 -0.08 0.07 0.05 -0.04 0.03 6 6 -0.01 0.03 0.01 0.23 0.12 0.09 0.11 0.07 0.04 7 1 0.16 -0.03 0.03 -0.14 0.04 -0.10 0.04 0.03 0.09 8 1 0.26 0.01 0.09 -0.13 0.03 -0.01 0.02 0.03 -0.03 9 6 0.01 0.03 0.01 0.23 -0.12 -0.09 -0.11 0.07 0.04 10 1 -0.26 0.01 0.09 -0.13 -0.03 0.01 -0.02 0.03 -0.03 11 1 -0.16 -0.03 0.03 -0.14 -0.04 0.10 -0.04 0.03 0.09 12 6 -0.01 0.02 -0.01 -0.01 -0.06 0.01 0.01 0.00 0.00 13 1 0.00 -0.02 0.01 -0.18 0.38 -0.07 0.00 0.04 0.02 14 1 0.02 -0.03 0.02 -0.08 0.18 -0.10 0.00 0.01 -0.01 15 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 16 1 -0.07 -0.16 -0.08 0.04 0.06 0.01 0.00 0.00 0.00 17 1 -0.07 -0.05 -0.04 0.02 0.03 0.01 0.00 0.00 0.00 18 6 0.05 -0.04 0.02 -0.02 0.01 -0.02 0.00 -0.01 0.00 19 1 0.09 -0.07 0.02 0.06 -0.02 0.06 0.01 0.00 0.01 20 1 0.14 -0.20 0.36 0.02 0.00 0.04 0.01 -0.01 0.02 21 1 0.06 -0.05 0.09 -0.15 0.08 -0.07 -0.05 -0.04 0.03 22 6 -0.05 -0.04 0.02 -0.02 -0.01 0.02 0.00 -0.01 0.00 23 1 -0.14 -0.19 0.36 0.02 0.00 -0.04 -0.01 -0.01 0.02 24 1 -0.09 -0.07 0.02 0.06 0.02 -0.06 -0.01 0.00 0.01 25 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 26 1 0.07 -0.05 -0.04 0.02 -0.03 -0.01 0.00 0.00 0.00 27 6 0.01 0.02 -0.01 -0.01 0.06 -0.01 -0.01 0.00 0.00 28 1 -0.02 -0.03 0.02 -0.08 -0.18 0.10 0.00 0.01 -0.01 29 1 0.07 -0.16 -0.08 0.04 -0.06 -0.01 0.00 0.00 0.00 30 1 0.00 -0.02 0.01 -0.18 -0.37 0.07 0.00 0.04 0.02 67 68 69 A A A Frequencies -- 2628.8497 2660.7145 2666.0233 Red. masses -- 1.0792 1.0788 1.0789 Frc consts -- 4.3942 4.4996 4.5180 IR Inten -- 18.2520 1.9525 9.1472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.01 0.06 -0.03 -0.01 -0.08 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.05 7 1 0.00 0.00 0.00 -0.02 -0.04 0.03 -0.13 -0.30 0.27 8 1 0.00 0.00 0.00 -0.01 0.03 0.05 -0.10 0.25 0.35 9 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 10 1 0.00 0.00 0.00 -0.01 -0.03 -0.05 0.07 0.17 0.23 11 1 0.00 0.00 0.00 -0.02 0.04 -0.03 0.09 -0.20 0.18 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.04 13 1 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.22 -0.14 -0.21 14 1 0.00 0.00 0.00 0.06 -0.02 -0.09 0.23 -0.07 -0.32 15 6 0.00 -0.01 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 16 1 -0.05 0.04 -0.02 -0.18 0.14 -0.09 -0.06 0.05 -0.03 17 1 -0.05 0.02 0.08 -0.16 0.05 0.25 -0.07 0.03 0.11 18 6 -0.04 -0.02 0.03 -0.04 0.00 0.03 0.00 0.00 0.00 19 1 0.37 0.41 -0.31 0.25 0.27 -0.20 -0.03 -0.04 0.03 20 1 0.15 -0.19 -0.14 0.22 -0.24 -0.19 -0.01 0.01 0.01 21 1 -0.03 0.01 0.06 -0.03 0.01 0.08 0.00 0.00 -0.01 22 6 0.04 -0.02 0.03 -0.04 0.00 -0.03 0.00 0.00 0.00 23 1 -0.15 -0.19 -0.14 0.21 0.24 0.19 -0.02 -0.01 -0.01 24 1 -0.37 0.41 -0.31 0.25 -0.27 0.20 0.00 0.00 0.00 25 6 0.00 -0.01 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 26 1 0.05 0.02 0.08 -0.16 -0.05 -0.25 0.07 0.02 0.11 27 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 28 1 0.00 0.00 0.00 0.06 0.02 0.09 -0.16 -0.05 -0.23 29 1 0.05 0.04 -0.02 -0.18 -0.14 0.09 0.07 0.05 -0.03 30 1 0.00 0.00 0.00 -0.05 0.03 0.04 0.15 -0.10 -0.14 70 71 72 A A A Frequencies -- 2666.0416 2674.8517 2678.3415 Red. masses -- 1.0795 1.0838 1.0865 Frc consts -- 4.5207 4.5686 4.5923 IR Inten -- 11.8222 7.1939 27.8530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.03 0.01 0.07 6 6 -0.01 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 0.02 7 1 0.09 0.21 -0.19 0.06 0.15 -0.13 0.07 0.15 -0.14 8 1 0.07 -0.18 -0.25 0.05 -0.12 -0.16 0.05 -0.11 -0.15 9 6 -0.02 0.00 -0.05 0.01 0.00 0.02 -0.01 0.00 -0.02 10 1 0.11 0.26 0.36 -0.05 -0.12 -0.16 0.05 0.11 0.15 11 1 0.13 -0.31 0.28 -0.06 0.15 -0.13 0.07 -0.15 0.14 12 6 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.01 0.02 13 1 0.14 0.09 0.13 -0.03 -0.02 -0.02 -0.09 -0.05 -0.08 14 1 -0.14 0.04 0.19 0.05 -0.02 -0.08 0.10 -0.03 -0.14 15 6 0.00 0.00 0.00 0.04 -0.02 -0.02 0.04 -0.02 -0.01 16 1 -0.02 0.01 -0.01 -0.31 0.24 -0.16 -0.25 0.19 -0.13 17 1 0.00 0.00 0.00 -0.24 0.08 0.37 -0.19 0.06 0.30 18 6 -0.01 0.00 0.01 0.01 0.01 0.00 0.02 0.00 -0.02 19 1 0.08 0.08 -0.06 -0.07 -0.08 0.06 -0.17 -0.18 0.14 20 1 0.06 -0.07 -0.06 0.03 -0.02 -0.02 -0.11 0.12 0.10 21 1 -0.01 0.00 0.03 0.00 0.00 -0.01 0.03 -0.01 -0.07 22 6 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.02 0.00 0.02 23 1 0.06 0.07 0.05 -0.03 -0.02 -0.02 -0.11 -0.13 -0.10 24 1 0.08 -0.09 0.07 0.07 -0.08 0.06 -0.17 0.18 -0.14 25 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 0.04 0.02 0.01 26 1 0.03 0.01 0.04 0.24 0.08 0.37 -0.19 -0.06 -0.30 27 6 0.00 0.02 0.04 0.00 0.00 0.01 0.00 -0.01 -0.02 28 1 -0.21 -0.06 -0.30 -0.05 -0.02 -0.08 0.10 0.03 0.14 29 1 0.01 0.01 0.00 0.31 0.24 -0.16 -0.25 -0.19 0.13 30 1 0.21 -0.13 -0.20 0.03 -0.02 -0.02 -0.09 0.05 0.08 73 74 75 A A A Frequencies -- 2685.5457 2685.5871 2717.6771 Red. masses -- 1.0892 1.0895 1.0682 Frc consts -- 4.6281 4.6295 4.6485 IR Inten -- 102.3659 22.6711 20.6221 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 -0.02 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.01 0.02 0.00 0.05 0.26 0.04 0.64 6 6 -0.01 0.00 0.03 0.01 0.00 -0.03 0.00 0.00 0.00 7 1 0.10 0.22 -0.20 -0.07 -0.17 0.16 0.00 0.00 0.00 8 1 0.06 -0.15 -0.20 -0.05 0.12 0.15 0.00 0.00 0.00 9 6 0.01 0.00 0.03 0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.05 -0.13 -0.18 -0.05 -0.13 -0.17 0.00 0.00 0.00 11 1 -0.09 0.20 -0.18 -0.09 0.19 -0.18 0.00 0.00 0.00 12 6 0.00 0.02 0.04 0.00 -0.02 -0.04 0.00 0.00 0.00 13 1 -0.28 -0.18 -0.27 0.24 0.15 0.23 -0.01 -0.01 -0.01 14 1 0.21 -0.06 -0.29 -0.18 0.05 0.24 0.00 0.00 0.00 15 6 -0.02 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 16 1 0.17 -0.13 0.08 -0.18 0.14 -0.09 0.03 -0.02 0.01 17 1 0.08 -0.02 -0.12 -0.09 0.03 0.15 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 19 1 0.03 0.03 -0.03 -0.07 -0.08 0.06 0.05 0.06 -0.04 20 1 -0.02 0.01 0.01 -0.04 0.04 0.03 0.04 -0.05 -0.04 21 1 -0.01 0.00 0.02 0.02 0.00 -0.04 0.26 -0.04 -0.64 22 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 23 1 0.02 0.02 0.02 -0.03 -0.04 -0.03 0.04 0.05 0.04 24 1 -0.02 0.02 -0.02 -0.08 0.08 -0.06 0.05 -0.06 0.04 25 6 0.02 0.01 0.00 0.02 0.02 0.01 0.00 0.00 0.00 26 1 -0.07 -0.02 -0.11 -0.10 -0.03 -0.16 0.00 0.00 0.00 27 6 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.00 0.00 28 1 -0.19 -0.05 -0.26 -0.20 -0.06 -0.28 0.00 0.00 0.00 29 1 -0.15 -0.11 0.07 -0.20 -0.15 0.10 0.03 0.02 -0.01 30 1 0.25 -0.16 -0.24 0.27 -0.17 -0.26 -0.01 0.01 0.01 76 77 78 A A A Frequencies -- 2722.5096 2727.8943 2737.9952 Red. masses -- 1.0609 1.0614 1.0480 Frc consts -- 4.6329 4.6534 4.6287 IR Inten -- 29.3495 80.6241 1.2776 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 0.01 -0.01 -0.03 0.00 0.00 0.00 2 6 -0.01 0.00 -0.04 -0.01 -0.01 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.19 0.03 0.46 0.18 0.03 0.46 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.02 -0.02 -0.01 -0.02 0.02 8 1 0.00 0.00 0.01 -0.01 0.02 0.03 0.01 -0.02 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.01 0.02 0.03 0.01 0.02 0.03 11 1 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.01 0.02 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.03 0.02 0.03 -0.01 -0.01 -0.01 14 1 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.00 0.02 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 1 0.05 -0.04 0.02 -0.06 0.05 -0.03 0.07 -0.05 0.03 17 1 0.01 0.00 -0.02 0.00 0.00 0.01 -0.02 0.01 0.02 18 6 -0.01 0.03 0.01 0.01 -0.03 -0.01 0.00 0.04 0.00 19 1 -0.15 -0.14 0.12 0.10 0.09 -0.08 -0.28 -0.26 0.22 20 1 0.26 -0.26 -0.23 -0.28 0.28 0.25 0.32 -0.32 -0.29 21 1 -0.18 0.03 0.46 -0.18 0.03 0.46 0.00 0.00 0.01 22 6 0.01 0.03 0.01 -0.01 -0.03 -0.01 0.00 -0.04 0.00 23 1 -0.26 -0.26 -0.23 0.28 0.28 0.25 0.32 0.32 0.29 24 1 0.15 -0.14 0.12 -0.10 0.08 -0.08 -0.28 0.26 -0.23 25 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 26 1 -0.01 0.00 -0.02 0.00 0.00 0.01 -0.02 -0.01 -0.02 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.00 -0.02 29 1 -0.05 -0.04 0.02 0.06 0.05 -0.03 0.07 0.05 -0.03 30 1 0.00 0.00 0.00 -0.03 0.02 0.03 -0.01 0.01 0.01 79 80 81 A A A Frequencies -- 2741.1765 2741.6328 2742.4953 Red. masses -- 1.0454 1.0460 1.0471 Frc consts -- 4.6282 4.6322 4.6402 IR Inten -- 26.2606 29.4739 12.1817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 7 1 -0.01 -0.01 0.01 -0.03 -0.06 0.06 -0.15 -0.32 0.33 8 1 0.00 0.00 -0.01 0.03 -0.05 -0.08 0.12 -0.25 -0.40 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 10 1 0.00 0.00 0.01 -0.03 -0.05 -0.08 0.12 0.25 0.40 11 1 -0.01 0.01 -0.01 0.03 -0.06 0.06 -0.15 0.32 -0.33 12 6 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 13 1 -0.18 -0.12 -0.19 0.16 0.11 0.17 -0.06 -0.04 -0.07 14 1 -0.10 0.04 0.17 0.10 -0.04 -0.16 -0.03 0.01 0.05 15 6 0.01 -0.01 0.03 -0.01 0.01 -0.03 0.00 0.00 -0.01 16 1 -0.34 0.26 -0.14 0.34 -0.25 0.14 0.04 -0.03 0.02 17 1 0.24 -0.09 -0.32 -0.24 0.09 0.33 -0.04 0.01 0.05 18 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.02 -0.02 20 1 0.03 -0.04 -0.03 -0.02 0.03 0.02 -0.03 0.03 0.03 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.03 0.04 0.03 0.02 0.03 0.02 -0.03 -0.03 -0.03 24 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 0.02 25 6 0.01 0.01 -0.03 0.01 0.01 -0.03 0.00 0.00 0.01 26 1 0.24 0.09 0.32 0.24 0.09 0.33 -0.04 -0.01 -0.05 27 6 0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 28 1 -0.10 -0.04 -0.17 -0.10 -0.04 -0.16 -0.03 -0.01 -0.05 29 1 -0.34 -0.25 0.14 -0.34 -0.25 0.14 0.04 0.03 -0.02 30 1 -0.17 0.12 0.18 -0.16 0.11 0.17 -0.06 0.04 0.07 82 83 84 A A A Frequencies -- 2743.9418 2746.1634 2746.4541 Red. masses -- 1.0467 1.0538 1.0542 Frc consts -- 4.6434 4.6825 4.6850 IR Inten -- 56.5766 30.6488 22.1355 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.00 -0.04 0.01 0.00 0.02 0.01 0.00 0.02 6 6 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.15 0.31 -0.32 -0.03 -0.05 0.06 0.03 0.06 -0.06 8 1 -0.12 0.25 0.39 0.03 -0.07 -0.10 -0.04 0.07 0.11 9 6 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.12 0.25 0.39 0.03 0.07 0.10 0.04 0.08 0.11 11 1 -0.15 0.31 -0.32 -0.03 0.05 -0.05 -0.03 0.06 -0.06 12 6 -0.01 -0.01 0.00 -0.04 -0.01 0.01 0.03 0.01 -0.01 13 1 0.11 0.07 0.11 0.25 0.17 0.27 -0.24 -0.16 -0.26 14 1 0.06 -0.02 -0.10 0.24 -0.09 -0.38 -0.23 0.08 0.36 15 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.02 16 1 0.03 -0.02 0.01 -0.15 0.11 -0.06 0.16 -0.12 0.06 17 1 -0.01 0.00 0.01 0.15 -0.05 -0.21 -0.16 0.05 0.22 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.02 -0.02 -0.02 0.03 -0.03 -0.03 -0.03 0.03 0.03 21 1 0.02 0.00 -0.04 0.01 0.00 -0.02 -0.01 0.00 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 -0.02 -0.02 0.03 0.03 0.03 0.03 0.03 0.03 24 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.02 26 1 0.01 0.00 0.01 0.15 0.05 0.21 0.16 0.06 0.22 27 6 0.01 -0.01 0.00 -0.04 0.01 -0.01 -0.04 0.01 -0.01 28 1 -0.06 -0.02 -0.10 0.24 0.09 0.37 0.24 0.09 0.37 29 1 -0.03 -0.02 0.01 -0.15 -0.11 0.06 -0.16 -0.12 0.06 30 1 -0.11 0.07 0.11 0.24 -0.17 -0.27 0.24 -0.17 -0.26 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 6 and mass 12.00000 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 -- 1037.925492513.258242976.46333 X 1.00000 0.00000 0.00000 Y 0.00000 0.99998 0.00577 Z 0.00000 -0.00577 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08345 0.03446 0.02910 Rotational constants (GHZ): 1.73880 0.71809 0.60634 Zero-point vibrational energy 671135.6 (Joules/Mol) 160.40526 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.15 109.67 135.13 279.15 309.65 (Kelvin) 343.69 357.98 543.09 563.71 636.85 638.23 699.57 708.50 791.95 878.41 1010.50 1095.10 1152.18 1169.98 1240.61 1262.09 1333.31 1333.51 1338.35 1360.96 1368.49 1402.31 1468.85 1491.50 1510.55 1557.78 1563.42 1576.90 1582.20 1619.52 1630.33 1640.71 1658.92 1671.74 1678.99 1688.42 1704.42 1715.20 1724.80 1752.64 1785.75 1793.75 1800.89 1826.74 1831.14 1833.36 1840.56 1844.93 1845.16 1850.33 1852.70 1859.55 1862.79 1872.03 1890.05 1902.16 1919.52 1922.64 1935.71 1998.71 2719.06 3782.32 3828.17 3835.81 3835.83 3848.51 3853.53 3863.90 3863.96 3910.13 3917.08 3924.83 3939.36 3943.94 3944.59 3945.83 3947.92 3951.11 3951.53 Zero-point correction= 0.255622 (Hartree/Particle) Thermal correction to Energy= 0.266320 Thermal correction to Enthalpy= 0.267264 Thermal correction to Gibbs Free Energy= 0.219000 Sum of electronic and zero-point Energies= 0.266456 Sum of electronic and thermal Energies= 0.277155 Sum of electronic and thermal Enthalpies= 0.278099 Sum of electronic and thermal Free Energies= 0.229835 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 167.118 43.830 101.580 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.430 Vibrational 165.341 37.869 29.992 Vibration 1 0.595 1.980 5.107 Vibration 2 0.599 1.965 3.986 Vibration 3 0.603 1.954 3.577 Vibration 4 0.635 1.848 2.189 Vibration 5 0.645 1.818 1.999 Vibration 6 0.657 1.781 1.811 Vibration 7 0.662 1.765 1.739 Vibration 8 0.748 1.518 1.049 Vibration 9 0.759 1.488 0.993 Vibration 10 0.802 1.377 0.818 Vibration 11 0.803 1.375 0.815 Vibration 12 0.842 1.281 0.693 Vibration 13 0.848 1.267 0.677 Vibration 14 0.906 1.139 0.543 Vibration 15 0.970 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.184955-100 -100.732934 -231.946152 Total V=0 0.699521D+17 16.844801 38.786587 Vib (Bot) 0.228493-114 -114.641126 -263.970949 Vib (Bot) 1 0.478821D+01 0.680174 1.566158 Vib (Bot) 2 0.270322D+01 0.431882 0.994445 Vib (Bot) 3 0.218764D+01 0.339976 0.782823 Vib (Bot) 4 0.103002D+01 0.012845 0.029577 Vib (Bot) 5 0.920912D+00 -0.035782 -0.082391 Vib (Bot) 6 0.821265D+00 -0.085517 -0.196909 Vib (Bot) 7 0.784878D+00 -0.105198 -0.242226 Vib (Bot) 8 0.479844D+00 -0.318900 -0.734295 Vib (Bot) 9 0.457630D+00 -0.339486 -0.781694 Vib (Bot) 10 0.389731D+00 -0.409235 -0.942298 Vib (Bot) 11 0.388587D+00 -0.410511 -0.945237 Vib (Bot) 12 0.342129D+00 -0.465810 -1.072568 Vib (Bot) 13 0.335991D+00 -0.473673 -1.090672 Vib (Bot) 14 0.284986D+00 -0.545176 -1.255314 Vib (Bot) 15 0.241924D+00 -0.616321 -1.419132 Vib (V=0) 0.864188D+03 2.936608 6.761791 Vib (V=0) 1 0.531425D+01 0.725442 1.670392 Vib (V=0) 2 0.324907D+01 0.511760 1.178370 Vib (V=0) 3 0.274405D+01 0.438392 1.009435 Vib (V=0) 4 0.164496D+01 0.216156 0.497717 Vib (V=0) 5 0.154789D+01 0.189741 0.436894 Vib (V=0) 6 0.146150D+01 0.164798 0.379461 Vib (V=0) 7 0.143061D+01 0.155521 0.358101 Vib (V=0) 8 0.119300D+01 0.076641 0.176472 Vib (V=0) 9 0.117781D+01 0.071075 0.163656 Vib (V=0) 10 0.113395D+01 0.054593 0.125706 Vib (V=0) 11 0.113325D+01 0.054324 0.125086 Vib (V=0) 12 0.110585D+01 0.043696 0.100613 Vib (V=0) 13 0.110240D+01 0.042340 0.097493 Vib (V=0) 14 0.107551D+01 0.031616 0.072799 Vib (V=0) 15 0.105545D+01 0.023439 0.053969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.997467D+06 5.998898 13.812974 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010934 0.000000684 0.000000058 2 6 -0.000008134 0.000005049 -0.000010347 3 6 0.000005992 -0.000008030 -0.000014326 4 6 -0.000002098 -0.000004956 0.000014434 5 1 0.000003185 -0.000002196 0.000003229 6 6 0.000004903 0.000004503 0.000001275 7 1 -0.000001669 0.000001309 0.000002695 8 1 0.000001319 -0.000001004 -0.000007537 9 6 -0.000001626 0.000010966 0.000014318 10 1 0.000000127 0.000000898 -0.000008825 11 1 -0.000000053 0.000001703 0.000001905 12 6 -0.000004897 -0.000003640 -0.000000087 13 1 -0.000001126 -0.000000478 0.000000500 14 1 0.000000487 -0.000000133 0.000000840 15 6 -0.000003997 0.000001938 -0.000006600 16 1 0.000001130 -0.000000175 0.000000126 17 1 0.000002474 0.000000015 -0.000000176 18 6 0.000009444 0.000005266 -0.000004059 19 1 -0.000001981 -0.000002793 0.000000962 20 1 -0.000006823 -0.000000062 0.000004458 21 1 -0.000002801 -0.000001225 0.000005220 22 6 -0.000007479 0.000002195 -0.000006386 23 1 0.000006456 0.000000264 0.000003993 24 1 0.000002138 -0.000004227 0.000000394 25 6 0.000000164 0.000001264 -0.000001283 26 1 -0.000002599 0.000000692 0.000000151 27 6 0.000000191 -0.000005881 0.000001455 28 1 -0.000001503 -0.000000869 0.000000639 29 1 -0.000001417 -0.000000665 0.000001910 30 1 -0.000000741 -0.000000412 0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014434 RMS 0.000004735 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010957 RMS 0.000001991 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 --- 0.00055 0.00069 0.00249 0.00271 0.00570 Eigenvalues --- 0.00667 0.00814 0.01609 0.01729 0.02289 Eigenvalues --- 0.02325 0.02579 0.02744 0.03042 0.03056 Eigenvalues --- 0.03071 0.03103 0.03111 0.03128 0.03417 Eigenvalues --- 0.03431 0.03714 0.03842 0.03873 0.04189 Eigenvalues --- 0.04368 0.04445 0.05201 0.05225 0.05574 Eigenvalues --- 0.05967 0.06165 0.06577 0.06589 0.06707 Eigenvalues --- 0.06760 0.07083 0.07109 0.07160 0.07184 Eigenvalues --- 0.07417 0.07490 0.07994 0.09304 0.09482 Eigenvalues --- 0.09797 0.10048 0.12172 0.14120 0.15525 Eigenvalues --- 0.15919 0.16394 0.17995 0.21185 0.23687 Eigenvalues --- 0.24321 0.24591 0.24651 0.25039 0.25279 Eigenvalues --- 0.25387 0.25398 0.25442 0.25450 0.25461 Eigenvalues --- 0.25474 0.25911 0.26126 0.26149 0.26678 Eigenvalues --- 0.27393 0.27464 0.29881 0.31522 0.31528 Eigenvalues --- 0.34160 0.34914 0.35213 0.35319 0.38277 Eigenvalues --- 0.39411 0.44736 0.45427 0.61955 Angle between quadratic step and forces= 78.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031227 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99038 0.00000 0.00000 0.00004 0.00004 2.99042 R2 2.90439 0.00000 0.00000 -0.00001 -0.00001 2.90438 R3 2.88289 0.00000 0.00000 -0.00002 -0.00002 2.88288 R4 2.08465 -0.00001 0.00000 -0.00002 -0.00002 2.08462 R5 2.90439 0.00000 0.00000 -0.00001 -0.00001 2.90438 R6 2.08465 0.00000 0.00000 -0.00003 -0.00003 2.08462 R7 2.88287 0.00000 0.00000 0.00001 0.00001 2.88288 R8 2.53890 0.00000 0.00000 0.00000 0.00000 2.53890 R9 2.78181 0.00001 0.00000 0.00003 0.00003 2.78184 R10 2.78184 0.00000 0.00000 0.00000 0.00000 2.78184 R11 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 R12 2.09509 -0.00001 0.00000 -0.00003 -0.00003 2.09506 R13 2.92135 0.00000 0.00000 -0.00001 -0.00001 2.92134 R14 2.09510 -0.00001 0.00000 -0.00003 -0.00003 2.09506 R15 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 R16 2.92132 0.00001 0.00000 0.00002 0.00002 2.92134 R17 2.08671 0.00000 0.00000 0.00000 0.00000 2.08671 R18 2.09075 0.00000 0.00000 0.00000 0.00000 2.09076 R19 2.90918 0.00000 0.00000 -0.00001 -0.00001 2.90917 R20 2.08812 0.00000 0.00000 0.00001 0.00001 2.08813 R21 2.09347 0.00000 0.00000 0.00000 0.00000 2.09346 R22 2.91636 0.00000 0.00000 -0.00001 -0.00001 2.91635 R23 2.09953 0.00000 0.00000 0.00003 0.00003 2.09957 R24 2.08860 -0.00001 0.00000 -0.00003 -0.00003 2.08857 R25 2.08859 -0.00001 0.00000 -0.00003 -0.00003 2.08857 R26 2.09954 0.00000 0.00000 0.00003 0.00003 2.09957 R27 2.91635 0.00000 0.00000 -0.00001 -0.00001 2.91635 R28 2.09347 0.00000 0.00000 0.00000 0.00000 2.09346 R29 2.90918 0.00000 0.00000 -0.00001 -0.00001 2.90917 R30 2.08812 0.00000 0.00000 0.00001 0.00001 2.08813 R31 2.09075 0.00000 0.00000 0.00000 0.00000 2.09076 R32 2.08670 0.00000 0.00000 0.00001 0.00001 2.08671 A1 1.49299 0.00000 0.00000 -0.00001 -0.00001 1.49299 A2 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A3 1.94939 0.00000 0.00000 0.00000 0.00000 1.94938 A4 1.95746 0.00000 0.00000 -0.00003 -0.00003 1.95744 A5 1.98635 0.00000 0.00000 0.00003 0.00003 1.98638 A6 1.93138 0.00000 0.00000 0.00001 0.00001 1.93138 A7 1.49300 0.00000 0.00000 -0.00001 -0.00001 1.49299 A8 1.94939 0.00000 0.00000 -0.00001 -0.00001 1.94938 A9 2.11045 0.00000 0.00000 -0.00006 -0.00006 2.11039 A10 1.98633 0.00000 0.00000 0.00005 0.00005 1.98638 A11 1.95743 0.00000 0.00000 0.00000 0.00000 1.95744 A12 1.93136 0.00000 0.00000 0.00002 0.00002 1.93138 A13 1.64860 0.00000 0.00000 0.00001 0.00001 1.64861 A14 2.15223 0.00000 0.00000 0.00004 0.00004 2.15227 A15 2.46569 0.00000 0.00000 -0.00009 -0.00009 2.46560 A16 1.64860 0.00000 0.00000 0.00001 0.00001 1.64861 A17 2.15232 0.00000 0.00000 -0.00005 -0.00005 2.15227 A18 2.46551 0.00000 0.00000 0.00009 0.00009 2.46560 A19 1.94215 0.00000 0.00000 0.00000 0.00000 1.94215 A20 1.92892 0.00000 0.00000 0.00001 0.00001 1.92893 A21 1.88961 0.00000 0.00000 -0.00002 -0.00002 1.88958 A22 1.85041 0.00000 0.00000 -0.00005 -0.00005 1.85036 A23 1.92529 0.00000 0.00000 0.00002 0.00002 1.92532 A24 1.92784 0.00000 0.00000 0.00003 0.00003 1.92787 A25 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A26 1.94215 0.00000 0.00000 0.00000 0.00000 1.94215 A27 1.88958 0.00000 0.00000 0.00000 0.00000 1.88958 A28 1.85041 0.00000 0.00000 -0.00005 -0.00005 1.85036 A29 1.92781 0.00000 0.00000 0.00006 0.00006 1.92787 A30 1.92533 0.00000 0.00000 -0.00002 -0.00002 1.92532 A31 1.91575 0.00000 0.00000 -0.00001 -0.00001 1.91574 A32 1.91022 0.00000 0.00000 0.00000 0.00000 1.91023 A33 1.95002 0.00000 0.00000 0.00003 0.00003 1.95005 A34 1.85802 0.00000 0.00000 0.00000 0.00000 1.85802 A35 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91789 A36 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A37 1.91350 0.00000 0.00000 -0.00003 -0.00003 1.91347 A38 1.90047 0.00000 0.00000 -0.00003 -0.00003 1.90045 A39 1.97748 0.00000 0.00000 0.00009 0.00009 1.97757 A40 1.85556 0.00000 0.00000 -0.00002 -0.00002 1.85554 A41 1.90959 0.00000 0.00000 -0.00001 -0.00001 1.90957 A42 1.90322 0.00000 0.00000 0.00000 0.00000 1.90322 A43 1.95439 0.00000 0.00000 0.00001 0.00001 1.95440 A44 1.92008 0.00000 0.00000 -0.00002 -0.00002 1.92006 A45 1.91408 0.00000 0.00000 0.00003 0.00003 1.91411 A46 1.90671 0.00000 0.00000 -0.00001 -0.00001 1.90670 A47 1.91582 0.00000 0.00000 0.00006 0.00006 1.91588 A48 1.84985 0.00000 0.00000 -0.00007 -0.00007 1.84978 A49 1.91409 0.00000 0.00000 0.00002 0.00002 1.91411 A50 1.92008 0.00000 0.00000 -0.00002 -0.00002 1.92006 A51 1.95437 0.00000 0.00000 0.00002 0.00002 1.95440 A52 1.84983 0.00000 0.00000 -0.00005 -0.00005 1.84978 A53 1.91584 0.00000 0.00000 0.00003 0.00003 1.91588 A54 1.90671 0.00000 0.00000 -0.00001 -0.00001 1.90670 A55 1.90320 0.00000 0.00000 0.00002 0.00002 1.90322 A56 1.97756 0.00000 0.00000 0.00001 0.00001 1.97757 A57 1.90957 0.00000 0.00000 0.00001 0.00001 1.90957 A58 1.90046 0.00000 0.00000 -0.00001 -0.00001 1.90045 A59 1.85556 0.00000 0.00000 -0.00002 -0.00002 1.85554 A60 1.91347 0.00000 0.00000 0.00000 0.00000 1.91347 A61 1.95001 0.00000 0.00000 0.00004 0.00004 1.95005 A62 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A63 1.91575 0.00000 0.00000 -0.00001 -0.00001 1.91574 A64 1.90961 0.00000 0.00000 -0.00001 -0.00001 1.90960 A65 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 A66 1.85803 0.00000 0.00000 -0.00001 -0.00001 1.85802 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 1.98750 0.00000 0.00000 0.00006 0.00006 1.98755 D3 -1.97598 0.00000 0.00000 0.00002 0.00002 -1.97596 D4 1.97599 0.00000 0.00000 -0.00003 -0.00003 1.97596 D5 -2.31969 0.00000 0.00000 0.00002 0.00002 -2.31967 D6 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D7 -1.98753 0.00000 0.00000 -0.00002 -0.00002 -1.98755 D8 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D9 2.31968 0.00000 0.00000 -0.00001 -0.00001 2.31967 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.98362 0.00000 0.00000 0.00023 0.00023 2.98385 D12 -2.12313 0.00000 0.00000 0.00000 0.00000 -2.12313 D13 0.86048 0.00000 0.00000 0.00024 0.00024 0.86072 D14 1.95070 0.00000 0.00000 -0.00001 -0.00001 1.95068 D15 -1.34888 0.00000 0.00000 0.00023 0.00023 -1.34865 D16 -2.02625 0.00000 0.00000 -0.00066 -0.00066 -2.02690 D17 0.09762 0.00000 0.00000 -0.00068 -0.00068 0.09694 D18 2.12568 0.00000 0.00000 -0.00075 -0.00075 2.12493 D19 -0.30891 0.00000 0.00000 -0.00068 -0.00068 -0.30959 D20 1.81496 0.00000 0.00000 -0.00070 -0.00070 1.81426 D21 -2.44016 0.00000 0.00000 -0.00078 -0.00078 -2.44094 D22 1.92982 0.00000 0.00000 -0.00066 -0.00066 1.92917 D23 -2.22949 0.00000 0.00000 -0.00068 -0.00068 -2.23017 D24 -0.20144 0.00000 0.00000 -0.00075 -0.00075 -0.20219 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 -2.98402 0.00000 0.00000 0.00016 0.00016 -2.98385 D27 -1.95069 0.00000 0.00000 0.00000 0.00000 -1.95068 D28 1.34847 0.00000 0.00000 0.00017 0.00017 1.34865 D29 2.12320 0.00000 0.00000 -0.00007 -0.00007 2.12313 D30 -0.86082 0.00000 0.00000 0.00010 0.00010 -0.86072 D31 -2.12470 0.00000 0.00000 -0.00023 -0.00023 -2.12493 D32 -0.09666 0.00000 0.00000 -0.00029 -0.00029 -0.09695 D33 2.02720 0.00000 0.00000 -0.00030 -0.00030 2.02690 D34 2.44113 0.00000 0.00000 -0.00019 -0.00019 2.44094 D35 -1.81401 0.00000 0.00000 -0.00025 -0.00025 -1.81426 D36 0.30984 0.00000 0.00000 -0.00026 -0.00026 0.30958 D37 0.20247 0.00000 0.00000 -0.00028 -0.00028 0.20219 D38 2.23051 0.00000 0.00000 -0.00034 -0.00034 2.23017 D39 -1.92882 0.00000 0.00000 -0.00035 -0.00035 -1.92917 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D41 -2.92993 0.00000 0.00000 -0.00029 -0.00029 -2.93022 D42 2.93041 0.00000 0.00000 -0.00019 -0.00019 2.93022 D43 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D44 2.45652 0.00000 0.00000 0.00024 0.00024 2.45676 D45 -1.77563 0.00000 0.00000 0.00018 0.00018 -1.77545 D46 0.34300 0.00000 0.00000 0.00016 0.00016 0.34316 D47 -0.43232 0.00000 0.00000 0.00049 0.00049 -0.43183 D48 1.61871 0.00000 0.00000 0.00043 0.00043 1.61914 D49 -2.54584 0.00000 0.00000 0.00041 0.00041 -2.54543 D50 1.77519 0.00000 0.00000 0.00026 0.00026 1.77545 D51 -2.45698 0.00000 0.00000 0.00022 0.00022 -2.45676 D52 -0.34341 0.00000 0.00000 0.00025 0.00025 -0.34316 D53 -1.61976 0.00000 0.00000 0.00063 0.00063 -1.61914 D54 0.43125 0.00000 0.00000 0.00058 0.00058 0.43183 D55 2.54482 0.00000 0.00000 0.00061 0.00061 2.54543 D56 -2.75327 0.00000 0.00000 -0.00024 -0.00024 -2.75351 D57 1.49670 0.00000 0.00000 -0.00023 -0.00023 1.49646 D58 -0.62112 0.00000 0.00000 -0.00026 -0.00026 -0.62138 D59 1.40094 0.00000 0.00000 -0.00024 -0.00024 1.40070 D60 -0.63228 0.00000 0.00000 -0.00023 -0.00023 -0.63251 D61 -2.75009 0.00000 0.00000 -0.00026 -0.00026 -2.75035 D62 -0.63904 0.00000 0.00000 -0.00022 -0.00022 -0.63925 D63 -2.67225 0.00000 0.00000 -0.00021 -0.00021 -2.67247 D64 1.49312 0.00000 0.00000 -0.00024 -0.00024 1.49288 D65 0.62159 0.00000 0.00000 -0.00021 -0.00021 0.62137 D66 -1.49623 0.00000 0.00000 -0.00023 -0.00023 -1.49646 D67 2.75372 0.00000 0.00000 -0.00021 -0.00021 2.75351 D68 -1.49263 0.00000 0.00000 -0.00025 -0.00025 -1.49288 D69 2.67273 0.00000 0.00000 -0.00027 -0.00027 2.67246 D70 0.63951 0.00000 0.00000 -0.00025 -0.00025 0.63925 D71 2.75057 0.00000 0.00000 -0.00022 -0.00022 2.75035 D72 0.63274 0.00000 0.00000 -0.00024 -0.00024 0.63251 D73 -1.40048 0.00000 0.00000 -0.00022 -0.00022 -1.40070 D74 -3.00655 0.00000 0.00000 -0.00017 -0.00017 -3.00672 D75 -0.98312 0.00000 0.00000 -0.00023 -0.00023 -0.98335 D76 1.13793 0.00000 0.00000 -0.00018 -0.00018 1.13775 D77 -0.87564 0.00000 0.00000 -0.00018 -0.00018 -0.87582 D78 1.14779 0.00000 0.00000 -0.00023 -0.00023 1.14755 D79 -3.01435 0.00000 0.00000 -0.00019 -0.00019 -3.01454 D80 1.15846 0.00000 0.00000 -0.00019 -0.00019 1.15827 D81 -3.10129 0.00000 0.00000 -0.00025 -0.00025 -3.10154 D82 -0.98024 0.00000 0.00000 -0.00021 -0.00021 -0.98045 D83 -0.59302 0.00000 0.00000 0.00067 0.00067 -0.59235 D84 -2.72455 0.00000 0.00000 0.00071 0.00071 -2.72384 D85 1.53724 0.00000 0.00000 0.00076 0.00076 1.53800 D86 -2.73390 0.00000 0.00000 0.00067 0.00067 -2.73323 D87 1.41776 0.00000 0.00000 0.00070 0.00070 1.41846 D88 -0.60363 0.00000 0.00000 0.00075 0.00075 -0.60288 D89 1.52649 0.00000 0.00000 0.00070 0.00070 1.52719 D90 -0.60504 0.00000 0.00000 0.00073 0.00073 -0.60431 D91 -2.62643 0.00000 0.00000 0.00079 0.00079 -2.62565 D92 -1.52738 0.00000 0.00000 0.00019 0.00019 -1.52719 D93 0.59216 0.00000 0.00000 0.00019 0.00019 0.59235 D94 2.73303 0.00000 0.00000 0.00020 0.00020 2.73323 D95 2.62553 0.00000 0.00000 0.00012 0.00012 2.62565 D96 -1.53813 0.00000 0.00000 0.00013 0.00013 -1.53800 D97 0.60275 0.00000 0.00000 0.00013 0.00013 0.60288 D98 0.60414 0.00000 0.00000 0.00017 0.00017 0.60431 D99 2.72367 0.00000 0.00000 0.00017 0.00017 2.72385 D100 -1.41864 0.00000 0.00000 0.00018 0.00018 -1.41846 D101 -1.13781 0.00000 0.00000 0.00006 0.00006 -1.13775 D102 0.98037 0.00000 0.00000 0.00008 0.00008 0.98045 D103 3.01448 0.00000 0.00000 0.00006 0.00006 3.01454 D104 0.98326 0.00000 0.00000 0.00008 0.00008 0.98335 D105 3.10144 0.00000 0.00000 0.00010 0.00010 3.10154 D106 -1.14763 0.00000 0.00000 0.00008 0.00008 -1.14755 D107 3.00667 0.00000 0.00000 0.00005 0.00005 3.00672 D108 -1.15834 0.00000 0.00000 0.00007 0.00007 -1.15827 D109 0.87577 0.00000 0.00000 0.00005 0.00005 0.87582 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001541 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-1.038374D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5824 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5369 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5256 -DE/DX = 0.0 ! ! R4 R(1,21) 1.1031 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5369 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1031 -DE/DX = 0.0 ! ! R7 R(2,22) 1.5255 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3435 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4721 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4721 -DE/DX = 0.0 ! ! R11 R(6,7) 1.1081 -DE/DX = 0.0 ! ! R12 R(6,8) 1.1087 -DE/DX = 0.0 ! ! R13 R(6,12) 1.5459 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1087 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1081 -DE/DX = 0.0 ! ! R16 R(9,27) 1.5459 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1042 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1064 -DE/DX = 0.0 ! ! R19 R(12,15) 1.5395 -DE/DX = 0.0 ! ! R20 R(15,16) 1.105 -DE/DX = 0.0 ! ! R21 R(15,17) 1.1078 -DE/DX = 0.0 ! ! R22 R(15,18) 1.5433 -DE/DX = 0.0 ! ! R23 R(18,19) 1.111 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1052 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1052 -DE/DX = 0.0 ! ! R26 R(22,24) 1.111 -DE/DX = 0.0 ! ! R27 R(22,25) 1.5433 -DE/DX = 0.0 ! ! R28 R(25,26) 1.1078 -DE/DX = 0.0 ! ! R29 R(25,27) 1.5395 -DE/DX = 0.0 ! ! R30 R(25,29) 1.105 -DE/DX = 0.0 ! ! R31 R(27,28) 1.1064 -DE/DX = 0.0 ! ! R32 R(27,30) 1.1042 -DE/DX = 0.0 ! ! A1 A(2,1,4) 85.5421 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.9163 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.6917 -DE/DX = 0.0 ! ! A4 A(4,1,18) 112.1544 -DE/DX = 0.0 ! ! A5 A(4,1,21) 113.8096 -DE/DX = 0.0 ! ! A6 A(18,1,21) 110.6598 -DE/DX = 0.0 ! ! A7 A(1,2,3) 85.5423 -DE/DX = 0.0 ! ! A8 A(1,2,5) 111.692 -DE/DX = 0.0 ! ! A9 A(1,2,22) 120.9196 -DE/DX = 0.0 ! ! A10 A(3,2,5) 113.8084 -DE/DX = 0.0 ! ! A11 A(3,2,22) 112.1527 -DE/DX = 0.0 ! ! A12 A(5,2,22) 110.6589 -DE/DX = 0.0 ! ! A13 A(2,3,4) 94.4576 -DE/DX = 0.0 ! ! A14 A(2,3,9) 123.3137 -DE/DX = 0.0 ! ! A15 A(4,3,9) 141.2734 -DE/DX = 0.0 ! ! A16 A(1,4,3) 94.4579 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.3189 -DE/DX = 0.0 ! ! A18 A(3,4,6) 141.2632 -DE/DX = 0.0 ! ! A19 A(4,6,7) 111.277 -DE/DX = 0.0 ! ! A20 A(4,6,8) 110.5187 -DE/DX = 0.0 ! ! A21 A(4,6,12) 108.2665 -DE/DX = 0.0 ! ! A22 A(7,6,8) 106.0205 -DE/DX = 0.0 ! ! A23 A(7,6,12) 110.3112 -DE/DX = 0.0 ! ! A24 A(8,6,12) 110.4569 -DE/DX = 0.0 ! ! A25 A(3,9,10) 110.5195 -DE/DX = 0.0 ! ! A26 A(3,9,11) 111.277 -DE/DX = 0.0 ! ! A27 A(3,9,27) 108.265 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.0208 -DE/DX = 0.0 ! ! A29 A(10,9,27) 110.4551 -DE/DX = 0.0 ! ! A30 A(11,9,27) 110.3135 -DE/DX = 0.0 ! ! A31 A(6,12,13) 109.7647 -DE/DX = 0.0 ! ! A32 A(6,12,14) 109.4477 -DE/DX = 0.0 ! ! A33 A(6,12,15) 111.728 -DE/DX = 0.0 ! ! A34 A(13,12,14) 106.4569 -DE/DX = 0.0 ! ! A35 A(13,12,15) 109.8888 -DE/DX = 0.0 ! ! A36 A(14,12,15) 109.4122 -DE/DX = 0.0 ! ! A37 A(12,15,16) 109.6357 -DE/DX = 0.0 ! ! A38 A(12,15,17) 108.8891 -DE/DX = 0.0 ! ! A39 A(12,15,18) 113.3012 -DE/DX = 0.0 ! ! A40 A(16,15,17) 106.316 -DE/DX = 0.0 ! ! A41 A(16,15,18) 109.4113 -DE/DX = 0.0 ! ! A42 A(17,15,18) 109.0463 -DE/DX = 0.0 ! ! A43 A(1,18,15) 111.9784 -DE/DX = 0.0 ! ! A44 A(1,18,19) 110.0126 -DE/DX = 0.0 ! ! A45 A(1,18,20) 109.6685 -DE/DX = 0.0 ! ! A46 A(15,18,19) 109.2465 -DE/DX = 0.0 ! ! A47 A(15,18,20) 109.7684 -DE/DX = 0.0 ! ! A48 A(19,18,20) 105.9885 -DE/DX = 0.0 ! ! A49 A(2,22,23) 109.6692 -DE/DX = 0.0 ! ! A50 A(2,22,24) 110.0126 -DE/DX = 0.0 ! ! A51 A(2,22,25) 111.9774 -DE/DX = 0.0 ! ! A52 A(23,22,24) 105.9875 -DE/DX = 0.0 ! ! A53 A(23,22,25) 109.7698 -DE/DX = 0.0 ! ! A54 A(24,22,25) 109.2465 -DE/DX = 0.0 ! ! A55 A(22,25,26) 109.0454 -DE/DX = 0.0 ! ! A56 A(22,25,27) 113.3057 -DE/DX = 0.0 ! ! A57 A(22,25,29) 109.4102 -DE/DX = 0.0 ! ! A58 A(26,25,27) 108.8883 -DE/DX = 0.0 ! ! A59 A(26,25,29) 106.3158 -DE/DX = 0.0 ! ! A60 A(27,25,29) 109.6339 -DE/DX = 0.0 ! ! A61 A(9,27,25) 111.7274 -DE/DX = 0.0 ! ! A62 A(9,27,28) 109.4479 -DE/DX = 0.0 ! ! A63 A(9,27,30) 109.7646 -DE/DX = 0.0 ! ! A64 A(25,27,28) 109.4129 -DE/DX = 0.0 ! ! A65 A(25,27,30) 109.8883 -DE/DX = 0.0 ! ! A66 A(28,27,30) 106.4573 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) 113.8752 -DE/DX = 0.0 ! ! D3 D(4,1,2,22) -113.2152 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 113.2158 -DE/DX = 0.0 ! ! D5 D(18,1,2,5) -132.9086 -DE/DX = 0.0 ! ! D6 D(18,1,2,22) 0.0009 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -113.8772 -DE/DX = 0.0 ! ! D8 D(21,1,2,5) -0.0016 -DE/DX = 0.0 ! ! D9 D(21,1,2,22) 132.9079 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0004 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 170.9487 -DE/DX = 0.0 ! ! D12 D(18,1,4,3) -121.6463 -DE/DX = 0.0 ! ! D13 D(18,1,4,6) 49.302 -DE/DX = 0.0 ! ! D14 D(21,1,4,3) 111.7667 -DE/DX = 0.0 ! ! D15 D(21,1,4,6) -77.285 -DE/DX = 0.0 ! ! D16 D(2,1,18,15) -116.0953 -DE/DX = 0.0 ! ! D17 D(2,1,18,19) 5.5934 -DE/DX = 0.0 ! ! D18 D(2,1,18,20) 121.7925 -DE/DX = 0.0 ! ! D19 D(4,1,18,15) -17.699 -DE/DX = 0.0 ! ! D20 D(4,1,18,19) 103.9898 -DE/DX = 0.0 ! ! D21 D(4,1,18,20) -139.8111 -DE/DX = 0.0 ! ! D22 D(21,1,18,15) 110.5707 -DE/DX = 0.0 ! ! D23 D(21,1,18,19) -127.7405 -DE/DX = 0.0 ! ! D24 D(21,1,18,20) -11.5414 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0004 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) -170.9716 -DE/DX = 0.0 ! ! D27 D(5,2,3,4) -111.7661 -DE/DX = 0.0 ! ! D28 D(5,2,3,9) 77.2619 -DE/DX = 0.0 ! ! D29 D(22,2,3,4) 121.6507 -DE/DX = 0.0 ! ! D30 D(22,2,3,9) -49.3214 -DE/DX = 0.0 ! ! D31 D(1,2,22,23) -121.7364 -DE/DX = 0.0 ! ! D32 D(1,2,22,24) -5.5381 -DE/DX = 0.0 ! ! D33 D(1,2,22,25) 116.1499 -DE/DX = 0.0 ! ! D34 D(3,2,22,23) 139.8665 -DE/DX = 0.0 ! ! D35 D(3,2,22,24) -103.9353 -DE/DX = 0.0 ! ! D36 D(3,2,22,25) 17.7527 -DE/DX = 0.0 ! ! D37 D(5,2,22,23) 11.6005 -DE/DX = 0.0 ! ! D38 D(5,2,22,24) 127.7988 -DE/DX = 0.0 ! ! D39 D(5,2,22,25) -110.5132 -DE/DX = 0.0 ! ! D40 D(2,3,4,1) -0.0005 -DE/DX = 0.0 ! ! D41 D(2,3,4,6) -167.8725 -DE/DX = 0.0 ! ! D42 D(9,3,4,1) 167.9002 -DE/DX = 0.0 ! ! D43 D(9,3,4,6) 0.0281 -DE/DX = 0.0 ! ! D44 D(2,3,9,10) 140.7484 -DE/DX = 0.0 ! ! D45 D(2,3,9,11) -101.7361 -DE/DX = 0.0 ! ! D46 D(2,3,9,27) 19.6525 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) -24.7702 -DE/DX = 0.0 ! ! D48 D(4,3,9,11) 92.7453 -DE/DX = 0.0 ! ! D49 D(4,3,9,27) -145.8661 -DE/DX = 0.0 ! ! D50 D(1,4,6,7) 101.711 -DE/DX = 0.0 ! ! D51 D(1,4,6,8) -140.7744 -DE/DX = 0.0 ! ! D52 D(1,4,6,12) -19.6759 -DE/DX = 0.0 ! ! D53 D(3,4,6,7) -92.8057 -DE/DX = 0.0 ! ! D54 D(3,4,6,8) 24.7089 -DE/DX = 0.0 ! ! D55 D(3,4,6,12) 145.8074 -DE/DX = 0.0 ! ! D56 D(4,6,12,13) -157.7509 -DE/DX = 0.0 ! ! D57 D(4,6,12,14) 85.7543 -DE/DX = 0.0 ! ! D58 D(4,6,12,15) -35.5875 -DE/DX = 0.0 ! ! D59 D(7,6,12,13) 80.2681 -DE/DX = 0.0 ! ! D60 D(7,6,12,14) -36.2267 -DE/DX = 0.0 ! ! D61 D(7,6,12,15) -157.5686 -DE/DX = 0.0 ! ! D62 D(8,6,12,13) -36.6141 -DE/DX = 0.0 ! ! D63 D(8,6,12,14) -153.1089 -DE/DX = 0.0 ! ! D64 D(8,6,12,15) 85.5493 -DE/DX = 0.0 ! ! D65 D(3,9,27,25) 35.6144 -DE/DX = 0.0 ! ! D66 D(3,9,27,28) -85.7279 -DE/DX = 0.0 ! ! D67 D(3,9,27,30) 157.7768 -DE/DX = 0.0 ! ! D68 D(10,9,27,25) -85.5213 -DE/DX = 0.0 ! ! D69 D(10,9,27,28) 153.1363 -DE/DX = 0.0 ! ! D70 D(10,9,27,30) 36.641 -DE/DX = 0.0 ! ! D71 D(11,9,27,25) 157.5959 -DE/DX = 0.0 ! ! D72 D(11,9,27,28) 36.2536 -DE/DX = 0.0 ! ! D73 D(11,9,27,30) -80.2418 -DE/DX = 0.0 ! ! D74 D(6,12,15,16) -172.2627 -DE/DX = 0.0 ! ! D75 D(6,12,15,17) -56.3286 -DE/DX = 0.0 ! ! D76 D(6,12,15,18) 65.1986 -DE/DX = 0.0 ! ! D77 D(13,12,15,16) -50.1706 -DE/DX = 0.0 ! ! D78 D(13,12,15,17) 65.7635 -DE/DX = 0.0 ! ! D79 D(13,12,15,18) -172.7093 -DE/DX = 0.0 ! ! D80 D(14,12,15,16) 66.3749 -DE/DX = 0.0 ! ! D81 D(14,12,15,17) -177.691 -DE/DX = 0.0 ! ! D82 D(14,12,15,18) -56.1638 -DE/DX = 0.0 ! ! D83 D(12,15,18,1) -33.9776 -DE/DX = 0.0 ! ! D84 D(12,15,18,19) -156.1052 -DE/DX = 0.0 ! ! D85 D(12,15,18,20) 88.0774 -DE/DX = 0.0 ! ! D86 D(16,15,18,1) -156.6407 -DE/DX = 0.0 ! ! D87 D(16,15,18,19) 81.2317 -DE/DX = 0.0 ! ! D88 D(16,15,18,20) -34.5857 -DE/DX = 0.0 ! ! D89 D(17,15,18,1) 87.4614 -DE/DX = 0.0 ! ! D90 D(17,15,18,19) -34.6662 -DE/DX = 0.0 ! ! D91 D(17,15,18,20) -150.4836 -DE/DX = 0.0 ! ! D92 D(2,22,25,26) -87.5122 -DE/DX = 0.0 ! ! D93 D(2,22,25,27) 33.9281 -DE/DX = 0.0 ! ! D94 D(2,22,25,29) 156.5911 -DE/DX = 0.0 ! ! D95 D(23,22,25,26) 150.4316 -DE/DX = 0.0 ! ! D96 D(23,22,25,27) -88.1281 -DE/DX = 0.0 ! ! D97 D(23,22,25,29) 34.5349 -DE/DX = 0.0 ! ! D98 D(24,22,25,26) 34.6146 -DE/DX = 0.0 ! ! D99 D(24,22,25,27) 156.0549 -DE/DX = 0.0 ! ! D100 D(24,22,25,29) -81.282 -DE/DX = 0.0 ! ! D101 D(22,25,27,9) -65.1917 -DE/DX = 0.0 ! ! D102 D(22,25,27,28) 56.1709 -DE/DX = 0.0 ! ! D103 D(22,25,27,30) 172.717 -DE/DX = 0.0 ! ! D104 D(26,25,27,9) 56.3368 -DE/DX = 0.0 ! ! D105 D(26,25,27,28) 177.6994 -DE/DX = 0.0 ! ! D106 D(26,25,27,30) -65.7545 -DE/DX = 0.0 ! ! D107 D(29,25,27,9) 172.2692 -DE/DX = 0.0 ! ! D108 D(29,25,27,28) -66.3681 -DE/DX = 0.0 ! ! D109 D(29,25,27,30) 50.1779 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C12H18|JD2615|12-Mar-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,0.7857532949,-0.6433068644,-0.9932407091|C,-0. 7966673202,-0.6364246464,-0.9890980333|C,-0.6696017886,0.8102321221,-0 .4858873236|C,0.6739071212,0.8043918784,-0.4894145175|H,-1.2074434472, -0.71847053,-2.0096206376|C,1.8268372539,1.5863716777,-0.0137131827|H, 2.1731988151,2.3021219093,-0.7854463892|H,1.544682333,2.1984003161,0.8 66608915|C,-1.8133301071,1.6022457286,-0.0046540137|H,-1.5217264199,2. 2114299122,0.8745665441|H,-2.1568587688,2.3213145977,-0.7745620148|C,2 .9613235402,0.6025168085,0.3534619469|H,3.6581451321,1.0837649857,1.06 2108712|H,3.5502118161,0.3646649525,-0.5524704017|C,2.4112685858,-0.69 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File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 15:02:25 2018.